Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12704. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- cyclohexene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6664 1.30156 -0.1739 H -1.25952 2.14316 -0.51445 C 0.67126 1.30114 -0.16584 H 1.26894 2.14236 -0.49833 C 1.41263 0.09201 0.32429 H 1.40864 0.09593 1.43506 H 2.47555 0.12702 0.02223 C -1.4166 0.09693 0.31221 H -1.43878 0.11897 1.42297 H -2.47344 0.12858 -0.01403 C 0.77 -1.2095 -0.18963 H 1.15861 -2.06137 0.40052 H 1.10865 -1.3814 -1.23072 C -0.77076 -1.21907 -0.16145 H -1.14174 -1.44713 -1.18039 H -1.12568 -2.04454 0.48306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0845 estimate D2E/DX2 ! ! R2 R(1,3) 1.3377 estimate D2E/DX2 ! ! R3 R(1,8) 1.5001 estimate D2E/DX2 ! ! R4 R(3,4) 1.0842 estimate D2E/DX2 ! ! R5 R(3,5) 1.5006 estimate D2E/DX2 ! ! R6 R(5,6) 1.1108 estimate D2E/DX2 ! ! R7 R(5,7) 1.1056 estimate D2E/DX2 ! ! R8 R(5,11) 1.5398 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1065 estimate D2E/DX2 ! ! R11 R(8,14) 1.5406 estimate D2E/DX2 ! ! R12 R(11,12) 1.1068 estimate D2E/DX2 ! ! R13 R(11,13) 1.1082 estimate D2E/DX2 ! ! R14 R(11,14) 1.541 estimate D2E/DX2 ! ! R15 R(14,15) 1.1081 estimate D2E/DX2 ! ! R16 R(14,16) 1.1058 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.3021 estimate D2E/DX2 ! ! A2 A(2,1,8) 116.8365 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.8606 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.3109 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7526 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.9364 estimate D2E/DX2 ! ! A7 A(3,5,6) 108.7837 estimate D2E/DX2 ! ! A8 A(3,5,7) 111.1147 estimate D2E/DX2 ! ! A9 A(3,5,11) 111.4604 estimate D2E/DX2 ! ! A10 A(6,5,7) 106.055 estimate D2E/DX2 ! ! A11 A(6,5,11) 109.587 estimate D2E/DX2 ! ! A12 A(7,5,11) 109.6833 estimate D2E/DX2 ! ! A13 A(1,8,9) 108.5404 estimate D2E/DX2 ! ! A14 A(1,8,10) 111.0478 estimate D2E/DX2 ! ! A15 A(1,8,14) 112.1297 estimate D2E/DX2 ! ! A16 A(9,8,10) 105.9667 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.4299 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.524 estimate D2E/DX2 ! ! A19 A(5,11,12) 109.03 estimate D2E/DX2 ! ! A20 A(5,11,13) 108.4895 estimate D2E/DX2 ! ! A21 A(5,11,14) 114.6086 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9164 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.6645 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7682 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.8004 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.5527 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.9007 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.6143 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.6458 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9539 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0517 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9385 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -179.6176 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.2691 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -99.8032 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 16.2969 estimate D2E/DX2 ! ! D7 D(2,1,8,14) 139.1893 estimate D2E/DX2 ! ! D8 D(3,1,8,9) 79.8871 estimate D2E/DX2 ! ! D9 D(3,1,8,10) -164.0128 estimate D2E/DX2 ! ! D10 D(3,1,8,14) -41.1204 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -78.9629 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 164.6471 estimate D2E/DX2 ! ! D13 D(1,3,5,11) 41.9795 estimate D2E/DX2 ! ! D14 D(4,3,5,6) 100.931 estimate D2E/DX2 ! ! D15 D(4,3,5,7) -15.459 estimate D2E/DX2 ! ! D16 D(4,3,5,11) -138.1266 estimate D2E/DX2 ! ! D17 D(3,5,11,12) -164.6693 estimate D2E/DX2 ! ! D18 D(3,5,11,13) 80.4196 estimate D2E/DX2 ! ! D19 D(3,5,11,14) -41.3363 estimate D2E/DX2 ! ! D20 D(6,5,11,12) -44.1975 estimate D2E/DX2 ! ! D21 D(6,5,11,13) -159.1087 estimate D2E/DX2 ! ! D22 D(6,5,11,14) 79.1355 estimate D2E/DX2 ! ! D23 D(7,5,11,12) 71.8458 estimate D2E/DX2 ! ! D24 D(7,5,11,13) -43.0654 estimate D2E/DX2 ! ! D25 D(7,5,11,14) -164.8212 estimate D2E/DX2 ! ! D26 D(1,8,14,11) 37.2971 estimate D2E/DX2 ! ! D27 D(1,8,14,15) -84.4372 estimate D2E/DX2 ! ! D28 D(1,8,14,16) 160.642 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -83.1961 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 155.0697 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 40.1488 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 161.0463 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 39.3121 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -75.6088 estimate D2E/DX2 ! ! D35 D(5,11,14,8) 2.7706 estimate D2E/DX2 ! ! D36 D(5,11,14,15) 124.4714 estimate D2E/DX2 ! ! D37 D(5,11,14,16) -120.1753 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 125.7627 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -112.5366 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 2.8168 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -118.833 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 2.8678 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 118.2211 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 -0.666400 1.301561 -0.173897 2 1 0 -1.259524 2.143160 -0.514448 3 6 0 0.671256 1.301143 -0.165835 4 1 0 1.268943 2.142365 -0.498326 5 6 0 1.412630 0.092009 0.324291 6 1 0 1.408643 0.095927 1.435057 7 1 0 2.475546 0.127016 0.022226 8 6 0 -1.416597 0.096926 0.312205 9 1 0 -1.438778 0.118972 1.422970 10 1 0 -2.473444 0.128582 -0.014025 11 6 0 0.770000 -1.209495 -0.189632 12 1 0 1.158606 -2.061366 0.400521 13 1 0 1.108645 -1.381403 -1.230719 14 6 0 -0.770759 -1.219074 -0.161452 15 1 0 -1.141743 -1.447131 -1.180392 16 1 0 -1.125678 -2.044544 0.483059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084463 0.000000 3 C 1.337680 2.135049 0.000000 4 H 2.134891 2.528519 1.084175 0.000000 5 C 2.456333 3.471471 1.500621 2.213889 0.000000 6 H 2.889306 3.887267 2.135214 2.818758 1.110780 7 H 3.360036 4.278271 2.160880 2.405930 1.105558 8 C 1.500079 2.212487 2.457192 3.471730 2.829257 9 H 2.131917 2.807678 2.893799 3.888091 3.055871 10 H 2.160289 2.404693 3.359626 4.277304 3.900944 11 C 2.892904 3.932527 2.512692 3.402823 1.539806 12 H 3.869093 4.935844 3.444523 4.300169 2.169646 13 H 3.386141 4.306253 2.919133 3.602643 2.163656 14 C 2.522825 3.415862 2.903605 3.946282 2.592696 15 H 2.965517 3.653429 3.445185 4.377340 3.340336 16 H 3.440777 4.306948 3.852747 4.922147 3.321607 6 7 8 9 10 6 H 0.000000 7 H 1.770689 0.000000 8 C 3.040194 3.903046 0.000000 9 H 2.847540 4.157413 1.111205 0.000000 10 H 4.143851 4.949123 1.106505 1.770757 0.000000 11 C 2.179818 2.177162 2.596109 3.040396 3.513007 12 H 2.405555 2.581948 3.361204 3.541988 4.261397 13 H 3.062493 2.390317 3.308008 3.972726 4.073298 14 C 3.004640 3.519118 1.540556 2.178763 2.176476 15 H 3.965611 4.124198 2.165064 3.052606 2.369960 16 H 3.451188 4.230467 2.167883 2.379552 2.605003 11 12 13 14 15 11 C 0.000000 12 H 1.106788 0.000000 13 H 1.108194 1.767990 0.000000 14 C 1.541046 2.178926 2.168373 0.000000 15 H 2.166296 2.858002 2.251910 1.108096 0.000000 16 H 2.177938 2.285837 2.892921 1.105786 1.767549 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 -0.611900 1.327824 -0.174154 2 1 0 -1.169793 2.193085 -0.514948 3 6 0 0.724606 1.272459 -0.165466 4 1 0 1.356500 2.088427 -0.497642 5 6 0 1.415456 0.033881 0.324956 6 1 0 1.411112 0.037934 1.435721 7 1 0 2.479054 0.025203 0.023391 8 6 0 -1.411175 0.155011 0.311546 9 1 0 -1.432953 0.177925 1.422301 10 1 0 -2.465677 0.230061 -0.015178 11 6 0 0.720147 -1.240116 -0.189322 12 1 0 1.073155 -2.107244 0.400977 13 1 0 1.051934 -1.425766 -1.230258 14 6 0 -0.819718 -1.186397 -0.161864 15 1 0 -1.199278 -1.398999 -1.180987 16 1 0 -1.208548 -1.996605 0.482446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100213 4.5985077 2.5801704 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 146.4573778405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178068264447E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07421 -0.94748 -0.94510 -0.79653 -0.75857 Alpha occ. eigenvalues -- -0.62495 -0.61606 -0.59239 -0.51325 -0.49897 Alpha occ. eigenvalues -- -0.49561 -0.47166 -0.46966 -0.42004 -0.41646 Alpha occ. eigenvalues -- -0.39560 -0.34797 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15681 0.17054 0.17148 Alpha virt. eigenvalues -- 0.18695 0.20176 0.21159 0.21381 0.22905 Alpha virt. eigenvalues -- 0.23227 0.23277 0.23832 0.24064 0.24067 Alpha virt. eigenvalues -- 0.24209 0.24732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865582 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156455 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254755 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858998 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871376 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254912 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859303 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871253 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243248 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877840 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 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.871509 0.000000 0.000000 0.000000 14 C 0.000000 4.243457 0.000000 0.000000 15 H 0.000000 0.000000 0.872118 0.000000 16 H 0.000000 0.000000 0.000000 0.877737 Mulliken charges: 1 1 C -0.155887 2 H 0.134418 3 C -0.156455 4 H 0.134431 5 C -0.254755 6 H 0.141002 7 H 0.128624 8 C -0.254912 9 H 0.140697 10 H 0.128747 11 C -0.243248 12 H 0.122160 13 H 0.128491 14 C -0.243457 15 H 0.127882 16 H 0.122263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021469 3 C -0.022024 5 C 0.014871 8 C 0.014531 11 C 0.007403 14 C 0.006687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0301 Y= -0.4672 Z= 0.2182 Tot= 0.5165 N-N= 1.464573778405D+02 E-N=-2.509862443387D+02 KE=-2.116303110635D+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 0.000136904 -0.000116623 -0.000105776 2 1 0.000030991 0.000010079 0.000019089 3 6 -0.000033432 -0.000005639 0.000149827 4 1 0.000055315 0.000028792 -0.000015707 5 6 -0.000405969 0.000014652 -0.000102989 6 1 -0.000015767 0.000014667 -0.000042498 7 1 0.000178145 -0.000043407 -0.000048570 8 6 -0.000222969 -0.000253858 0.000070516 9 1 -0.000004737 0.000008627 -0.000058811 10 1 0.000167591 0.000021874 0.000023284 11 6 0.000162216 -0.000394959 0.000134964 12 1 -0.000241788 0.000414329 -0.000284893 13 1 -0.000154311 0.000065496 0.000245244 14 6 0.000279861 0.000178245 -0.000233302 15 1 0.000054320 0.000029054 0.000273338 16 1 0.000013630 0.000028671 -0.000023718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414329 RMS 0.000163493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555703 RMS 0.000096466 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00699 0.01304 0.01387 0.01881 Eigenvalues --- 0.02782 0.02908 0.03610 0.04414 0.04732 Eigenvalues --- 0.05078 0.05755 0.05801 0.07898 0.08619 Eigenvalues --- 0.08647 0.09251 0.09351 0.10027 0.11806 Eigenvalues --- 0.12526 0.16000 0.16000 0.19598 0.20660 Eigenvalues --- 0.21879 0.27109 0.27191 0.28482 0.30544 Eigenvalues --- 0.31917 0.32473 0.32518 0.32792 0.32802 Eigenvalues --- 0.32942 0.32973 0.33050 0.33075 0.35460 Eigenvalues --- 0.35495 0.55171 RFO step: Lambda=-3.31648823D-06 EMin= 2.81873912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105576 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04934 -0.00002 0.00000 -0.00004 -0.00004 2.04930 R2 2.52785 -0.00011 0.00000 -0.00017 -0.00017 2.52768 R3 2.83474 0.00005 0.00000 0.00023 0.00023 2.83497 R4 2.04879 0.00006 0.00000 0.00016 0.00016 2.04896 R5 2.83576 -0.00016 0.00000 -0.00056 -0.00056 2.83520 R6 2.09907 -0.00004 0.00000 -0.00013 -0.00013 2.09894 R7 2.08920 0.00018 0.00000 0.00055 0.00055 2.08976 R8 2.90981 -0.00017 0.00000 -0.00060 -0.00060 2.90921 R9 2.09987 -0.00006 0.00000 -0.00018 -0.00018 2.09969 R10 2.09099 -0.00017 0.00000 -0.00050 -0.00050 2.09049 R11 2.91123 -0.00019 0.00000 -0.00067 -0.00067 2.91056 R12 2.09153 -0.00056 0.00000 -0.00169 -0.00169 2.08984 R13 2.09418 -0.00029 0.00000 -0.00088 -0.00088 2.09331 R14 2.91216 -0.00035 0.00000 -0.00126 -0.00126 2.91090 R15 2.09400 -0.00028 0.00000 -0.00084 -0.00084 2.09316 R16 2.08963 -0.00004 0.00000 -0.00012 -0.00012 2.08951 A1 2.15203 -0.00004 0.00000 -0.00033 -0.00033 2.15170 A2 2.03918 0.00001 0.00000 0.00002 0.00002 2.03920 A3 2.09196 0.00003 0.00000 0.00030 0.00030 2.09226 A4 2.15218 0.00007 0.00000 0.00037 0.00037 2.15255 A5 2.09008 -0.00008 0.00000 -0.00038 -0.00038 2.08970 A6 2.04092 0.00001 0.00000 0.00001 0.00001 2.04093 A7 1.89863 -0.00002 0.00000 -0.00029 -0.00029 1.89834 A8 1.93932 0.00000 0.00000 0.00035 0.00035 1.93966 A9 1.94535 0.00006 0.00000 0.00035 0.00035 1.94571 A10 1.85101 0.00001 0.00000 0.00000 0.00000 1.85101 A11 1.91265 -0.00002 0.00000 -0.00012 -0.00012 1.91253 A12 1.91433 -0.00004 0.00000 -0.00031 -0.00031 1.91402 A13 1.89439 0.00001 0.00000 0.00008 0.00008 1.89447 A14 1.93815 0.00001 0.00000 -0.00025 -0.00025 1.93790 A15 1.95703 -0.00008 0.00000 -0.00034 -0.00034 1.95669 A16 1.84947 -0.00001 0.00000 0.00017 0.00017 1.84964 A17 1.90991 0.00002 0.00000 0.00024 0.00024 1.91015 A18 1.91155 0.00004 0.00000 0.00013 0.00013 1.91169 A19 1.90293 0.00004 0.00000 0.00030 0.00030 1.90324 A20 1.89350 0.00000 0.00000 0.00021 0.00021 1.89371 A21 2.00030 0.00000 0.00000 -0.00004 -0.00005 2.00025 A22 1.84859 0.00002 0.00000 0.00042 0.00042 1.84901 A23 1.91401 -0.00005 0.00000 -0.00031 -0.00031 1.91369 A24 1.89836 -0.00002 0.00000 -0.00053 -0.00053 1.89783 A25 2.00364 0.00007 0.00000 0.00049 0.00049 2.00414 A26 1.89460 -0.00001 0.00000 -0.00006 -0.00006 1.89454 A27 1.90068 -0.00004 0.00000 -0.00020 -0.00020 1.90048 A28 1.89568 -0.00001 0.00000 0.00026 0.00026 1.89594 A29 1.91368 -0.00002 0.00000 -0.00022 -0.00022 1.91346 A30 1.84924 0.00000 0.00000 -0.00034 -0.00034 1.84891 D1 0.00090 -0.00001 0.00000 -0.00091 -0.00091 -0.00001 D2 3.14052 0.00003 0.00000 0.00045 0.00045 3.14097 D3 -3.13492 0.00001 0.00000 0.00067 0.00067 -3.13425 D4 0.00470 0.00005 0.00000 0.00204 0.00204 0.00674 D5 -1.74189 0.00001 0.00000 0.00109 0.00109 -1.74081 D6 0.28443 0.00002 0.00000 0.00120 0.00120 0.28563 D7 2.42931 0.00002 0.00000 0.00094 0.00094 2.43025 D8 1.39429 -0.00001 0.00000 -0.00040 -0.00040 1.39389 D9 -2.86256 0.00000 0.00000 -0.00029 -0.00029 -2.86285 D10 -0.71769 0.00000 0.00000 -0.00054 -0.00054 -0.71823 D11 -1.37816 -0.00004 0.00000 -0.00122 -0.00122 -1.37939 D12 2.87363 -0.00004 0.00000 -0.00125 -0.00125 2.87238 D13 0.73268 -0.00003 0.00000 -0.00135 -0.00135 0.73133 D14 1.76158 0.00000 0.00000 0.00006 0.00006 1.76164 D15 -0.26981 -0.00001 0.00000 0.00003 0.00003 -0.26978 D16 -2.41076 0.00000 0.00000 -0.00006 -0.00006 -2.41083 D17 -2.87402 0.00001 0.00000 -0.00063 -0.00063 -2.87465 D18 1.40359 -0.00004 0.00000 -0.00140 -0.00140 1.40219 D19 -0.72145 -0.00002 0.00000 -0.00084 -0.00084 -0.72229 D20 -0.77139 0.00002 0.00000 -0.00085 -0.00085 -0.77224 D21 -2.77697 -0.00004 0.00000 -0.00161 -0.00161 -2.77858 D22 1.38117 -0.00001 0.00000 -0.00106 -0.00106 1.38012 D23 1.25395 0.00000 0.00000 -0.00109 -0.00109 1.25285 D24 -0.75163 -0.00005 0.00000 -0.00186 -0.00186 -0.75349 D25 -2.87667 -0.00003 0.00000 -0.00130 -0.00130 -2.87798 D26 0.65096 0.00000 0.00000 -0.00137 -0.00137 0.64959 D27 -1.47371 -0.00004 0.00000 -0.00199 -0.00199 -1.47570 D28 2.80373 -0.00001 0.00000 -0.00146 -0.00146 2.80227 D29 -1.45205 0.00002 0.00000 -0.00141 -0.00141 -1.45346 D30 2.70648 -0.00002 0.00000 -0.00204 -0.00204 2.70444 D31 0.70073 0.00001 0.00000 -0.00151 -0.00151 0.69922 D32 2.81079 -0.00001 0.00000 -0.00183 -0.00183 2.80896 D33 0.68612 -0.00005 0.00000 -0.00245 -0.00245 0.68367 D34 -1.31962 -0.00002 0.00000 -0.00192 -0.00192 -1.32154 D35 0.04836 -0.00004 0.00000 0.00164 0.00164 0.05000 D36 2.17244 -0.00001 0.00000 0.00209 0.00209 2.17453 D37 -2.09745 -0.00002 0.00000 0.00172 0.00172 -2.09574 D38 2.19497 -0.00002 0.00000 0.00176 0.00176 2.19673 D39 -1.96413 0.00001 0.00000 0.00221 0.00221 -1.96192 D40 0.04916 0.00000 0.00000 0.00184 0.00184 0.05100 D41 -2.07403 -0.00003 0.00000 0.00179 0.00179 -2.07223 D42 0.05005 0.00000 0.00000 0.00225 0.00225 0.05230 D43 2.06335 -0.00001 0.00000 0.00187 0.00187 2.06522 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-1.658197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666068 1.301130 -0.174439 2 1 0 -1.258950 2.142883 -0.514958 3 6 0 0.671489 1.301329 -0.165108 4 1 0 1.269486 2.142645 -0.497086 5 6 0 1.412328 0.091917 0.324229 6 1 0 1.408060 0.095408 1.434926 7 1 0 2.475621 0.126479 0.022367 8 6 0 -1.416629 0.096657 0.311872 9 1 0 -1.439677 0.119293 1.422512 10 1 0 -2.472907 0.128242 -0.015301 11 6 0 0.769798 -1.209107 -0.190075 12 1 0 1.158357 -2.060803 0.398686 13 1 0 1.107037 -1.380004 -1.231291 14 6 0 -0.770274 -1.219019 -0.160820 15 1 0 -1.142034 -1.448458 -1.178684 16 1 0 -1.124293 -2.043945 0.484773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084440 0.000000 3 C 1.337590 2.134761 0.000000 4 H 2.135091 2.528498 1.084261 0.000000 5 C 2.455727 3.470796 1.500323 2.213695 0.000000 6 H 2.888915 3.886791 2.134688 2.818343 1.110711 7 H 3.359873 4.278040 2.161090 2.406142 1.105851 8 C 1.500199 2.212590 2.457435 3.472131 2.828988 9 H 2.132009 2.807378 2.893920 3.888235 3.056290 10 H 2.160014 2.404606 3.359435 4.277317 3.900212 11 C 2.891927 3.931565 2.512484 3.402673 1.539486 12 H 3.867763 4.934480 3.443666 4.299271 2.168928 13 H 3.383684 4.303691 2.918218 3.602014 2.163191 14 C 2.522340 3.415642 2.903594 3.946452 2.591829 15 H 2.965685 3.654030 3.446380 4.379044 3.340100 16 H 3.440067 4.306638 3.852018 4.921561 3.319959 6 7 8 9 10 6 H 0.000000 7 H 1.770869 0.000000 8 C 3.039756 3.903116 0.000000 9 H 2.847864 4.158127 1.111110 0.000000 10 H 4.143204 4.948672 1.106238 1.770580 0.000000 11 C 2.179396 2.176868 2.595657 3.040865 3.512005 12 H 2.405283 2.580892 3.360465 3.542713 4.260209 13 H 3.062053 2.390434 3.306171 3.971941 4.070557 14 C 3.003209 3.518488 1.540200 2.178560 2.176062 15 H 3.964525 4.124364 2.164380 3.051664 2.368684 16 H 3.448541 4.228941 2.167379 2.378744 2.605231 11 12 13 14 15 11 C 0.000000 12 H 1.105895 0.000000 13 H 1.107730 1.767186 0.000000 14 C 1.540382 2.177445 2.167053 0.000000 15 H 2.165580 2.855672 2.250727 1.107652 0.000000 16 H 2.177144 2.284335 2.892149 1.105723 1.766920 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 -0.599341 1.333004 -0.174656 2 1 0 -1.148963 2.203536 -0.515391 3 6 0 0.736527 1.265902 -0.164718 4 1 0 1.376249 2.076077 -0.496370 5 6 0 1.415352 0.020726 0.324879 6 1 0 1.410757 0.024382 1.435574 7 1 0 2.479175 0.001757 0.023501 8 6 0 -1.409778 0.167801 0.311238 9 1 0 -1.432164 0.191523 1.421869 10 1 0 -2.462979 0.252506 -0.016413 11 6 0 0.708409 -1.246299 -0.189800 12 1 0 1.053353 -2.116491 0.399083 13 1 0 1.037097 -1.433906 -1.230874 14 6 0 -0.830224 -1.178711 -0.161245 15 1 0 -1.212593 -1.389113 -1.179292 16 1 0 -1.225596 -1.984806 0.484134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6123028 4.5993941 2.5809317 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 146.4738940279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000014 0.000016 0.004612 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178231568049E-02 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.000013964 0.000022810 0.000033374 2 1 -0.000007047 0.000007549 -0.000004255 3 6 0.000023685 0.000042954 -0.000048257 4 1 0.000007967 0.000017176 0.000006710 5 6 -0.000039476 0.000046229 0.000040385 6 1 0.000019602 0.000006837 0.000030052 7 1 0.000063453 -0.000007589 -0.000011836 8 6 -0.000126521 0.000002704 0.000026169 9 1 -0.000001950 0.000023446 -0.000013633 10 1 0.000021604 0.000023894 0.000002026 11 6 0.000194086 -0.000198145 0.000017861 12 1 -0.000013574 0.000054826 -0.000048426 13 1 0.000005402 0.000021540 -0.000009277 14 6 -0.000067303 0.000012898 -0.000082219 15 1 -0.000027555 -0.000027929 0.000028445 16 1 -0.000038411 -0.000049201 0.000032879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198145 RMS 0.000053736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199711 RMS 0.000033225 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.63D-06 DEPred=-1.66D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0454D-01 3.0183D-02 Trust test= 9.85D-01 RLast= 1.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00253 0.00690 0.01304 0.01385 0.01899 Eigenvalues --- 0.02809 0.02910 0.03608 0.04405 0.04606 Eigenvalues --- 0.05078 0.05750 0.05803 0.07848 0.08600 Eigenvalues --- 0.08700 0.09245 0.09299 0.10038 0.11806 Eigenvalues --- 0.12520 0.15988 0.16000 0.19109 0.20642 Eigenvalues --- 0.21881 0.27100 0.27742 0.28454 0.30370 Eigenvalues --- 0.30776 0.32460 0.32482 0.32704 0.32804 Eigenvalues --- 0.32922 0.32971 0.33060 0.35444 0.35478 Eigenvalues --- 0.40112 0.56274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.85993394D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98479 0.01521 Iteration 1 RMS(Cart)= 0.00089048 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 0.00001 0.00000 0.00002 0.00002 2.04932 R2 2.52768 0.00006 0.00000 0.00007 0.00007 2.52775 R3 2.83497 0.00004 0.00000 0.00021 0.00021 2.83517 R4 2.04896 0.00002 0.00000 0.00007 0.00007 2.04903 R5 2.83520 0.00007 0.00001 0.00007 0.00008 2.83528 R6 2.09894 0.00003 0.00000 0.00007 0.00007 2.09901 R7 2.08976 0.00006 -0.00001 0.00029 0.00028 2.09004 R8 2.90921 0.00010 0.00001 0.00021 0.00022 2.90943 R9 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09962 R10 2.09049 -0.00002 0.00001 -0.00015 -0.00015 2.09034 R11 2.91056 0.00011 0.00001 0.00029 0.00030 2.91086 R12 2.08984 -0.00007 0.00003 -0.00052 -0.00050 2.08934 R13 2.09331 0.00001 0.00001 -0.00014 -0.00012 2.09318 R14 2.91090 0.00020 0.00002 0.00047 0.00049 2.91139 R15 2.09316 -0.00001 0.00001 -0.00019 -0.00017 2.09299 R16 2.08951 0.00007 0.00000 0.00018 0.00018 2.08970 A1 2.15170 -0.00001 0.00001 -0.00017 -0.00017 2.15153 A2 2.03920 -0.00001 0.00000 -0.00013 -0.00013 2.03907 A3 2.09226 0.00002 0.00000 0.00030 0.00030 2.09256 A4 2.15255 0.00000 -0.00001 0.00003 0.00003 2.15258 A5 2.08970 0.00000 0.00001 -0.00001 0.00000 2.08970 A6 2.04093 0.00000 0.00000 -0.00002 -0.00002 2.04091 A7 1.89834 -0.00001 0.00000 0.00004 0.00005 1.89839 A8 1.93966 0.00000 -0.00001 0.00005 0.00004 1.93971 A9 1.94571 0.00002 -0.00001 0.00009 0.00008 1.94579 A10 1.85101 -0.00001 0.00000 -0.00013 -0.00013 1.85088 A11 1.91253 0.00001 0.00000 0.00013 0.00013 1.91266 A12 1.91402 -0.00002 0.00000 -0.00018 -0.00018 1.91384 A13 1.89447 -0.00002 0.00000 -0.00027 -0.00027 1.89420 A14 1.93790 -0.00001 0.00000 -0.00020 -0.00019 1.93771 A15 1.95669 0.00000 0.00001 0.00013 0.00014 1.95683 A16 1.84964 0.00000 0.00000 0.00000 0.00000 1.84963 A17 1.91015 0.00002 0.00000 0.00011 0.00010 1.91026 A18 1.91169 0.00002 0.00000 0.00022 0.00021 1.91190 A19 1.90324 0.00001 0.00000 0.00014 0.00014 1.90337 A20 1.89371 0.00000 0.00000 -0.00012 -0.00013 1.89358 A21 2.00025 -0.00004 0.00000 -0.00021 -0.00021 2.00004 A22 1.84901 0.00000 -0.00001 0.00014 0.00013 1.84914 A23 1.91369 0.00002 0.00000 0.00016 0.00017 1.91386 A24 1.89783 0.00001 0.00001 -0.00008 -0.00007 1.89776 A25 2.00414 0.00000 -0.00001 0.00027 0.00026 2.00439 A26 1.89454 0.00000 0.00000 0.00000 0.00000 1.89454 A27 1.90048 -0.00001 0.00000 -0.00019 -0.00019 1.90029 A28 1.89594 0.00001 0.00000 0.00027 0.00026 1.89620 A29 1.91346 0.00001 0.00000 -0.00001 0.00000 1.91346 A30 1.84891 -0.00002 0.00001 -0.00039 -0.00038 1.84853 D1 -0.00001 0.00001 0.00001 0.00016 0.00017 0.00016 D2 3.14097 0.00000 -0.00001 0.00022 0.00021 3.14118 D3 -3.13425 0.00001 -0.00001 0.00031 0.00030 -3.13395 D4 0.00674 0.00000 -0.00003 0.00037 0.00034 0.00708 D5 -1.74081 0.00001 -0.00002 0.00083 0.00081 -1.74000 D6 0.28563 -0.00001 -0.00002 0.00056 0.00054 0.28617 D7 2.43025 0.00001 -0.00001 0.00079 0.00077 2.43103 D8 1.39389 0.00001 0.00001 0.00069 0.00069 1.39458 D9 -2.86285 -0.00001 0.00000 0.00042 0.00042 -2.86243 D10 -0.71823 0.00001 0.00001 0.00065 0.00066 -0.71758 D11 -1.37939 0.00000 0.00002 -0.00047 -0.00045 -1.37984 D12 2.87238 0.00001 0.00002 -0.00036 -0.00035 2.87204 D13 0.73133 0.00001 0.00002 -0.00022 -0.00020 0.73113 D14 1.76164 -0.00001 0.00000 -0.00042 -0.00042 1.76122 D15 -0.26978 0.00000 0.00000 -0.00031 -0.00031 -0.27009 D16 -2.41083 0.00001 0.00000 -0.00017 -0.00017 -2.41099 D17 -2.87465 0.00000 0.00001 -0.00098 -0.00097 -2.87562 D18 1.40219 0.00000 0.00002 -0.00116 -0.00113 1.40106 D19 -0.72229 0.00001 0.00001 -0.00081 -0.00080 -0.72309 D20 -0.77224 0.00000 0.00001 -0.00078 -0.00077 -0.77301 D21 -2.77858 0.00000 0.00002 -0.00096 -0.00093 -2.77952 D22 1.38012 0.00001 0.00002 -0.00062 -0.00060 1.37952 D23 1.25285 -0.00001 0.00002 -0.00097 -0.00096 1.25190 D24 -0.75349 -0.00001 0.00003 -0.00115 -0.00112 -0.75461 D25 -2.87798 0.00000 0.00002 -0.00080 -0.00079 -2.87876 D26 0.64959 -0.00001 0.00002 -0.00173 -0.00171 0.64788 D27 -1.47570 -0.00003 0.00003 -0.00225 -0.00222 -1.47792 D28 2.80227 0.00000 0.00002 -0.00169 -0.00167 2.80060 D29 -1.45346 0.00000 0.00002 -0.00155 -0.00153 -1.45499 D30 2.70444 -0.00001 0.00003 -0.00207 -0.00204 2.70239 D31 0.69922 0.00002 0.00002 -0.00151 -0.00149 0.69773 D32 2.80896 -0.00001 0.00003 -0.00173 -0.00170 2.80726 D33 0.68367 -0.00002 0.00004 -0.00225 -0.00222 0.68145 D34 -1.32154 0.00000 0.00003 -0.00170 -0.00167 -1.32321 D35 0.05000 0.00000 -0.00002 0.00167 0.00164 0.05164 D36 2.17453 0.00000 -0.00003 0.00205 0.00202 2.17654 D37 -2.09574 0.00000 -0.00003 0.00173 0.00170 -2.09404 D38 2.19673 0.00000 -0.00003 0.00183 0.00180 2.19853 D39 -1.96192 0.00000 -0.00003 0.00220 0.00217 -1.95975 D40 0.05100 0.00000 -0.00003 0.00189 0.00186 0.05286 D41 -2.07223 0.00001 -0.00003 0.00203 0.00201 -2.07023 D42 0.05230 0.00002 -0.00003 0.00241 0.00238 0.05468 D43 2.06522 0.00001 -0.00003 0.00209 0.00207 2.06728 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003283 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-2.765413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665933 1.301168 -0.174466 2 1 0 -1.258618 2.143065 -0.515011 3 6 0 0.671661 1.301453 -0.164723 4 1 0 1.269748 2.142957 -0.496181 5 6 0 1.412446 0.091840 0.324319 6 1 0 1.408268 0.095039 1.435054 7 1 0 2.475901 0.126397 0.022479 8 6 0 -1.417004 0.096711 0.311433 9 1 0 -1.440978 0.119864 1.422006 10 1 0 -2.472922 0.128524 -0.016619 11 6 0 0.770027 -1.209172 -0.190501 12 1 0 1.159138 -2.061021 0.397180 13 1 0 1.106552 -1.378992 -1.232054 14 6 0 -0.770282 -1.219314 -0.160308 15 1 0 -1.142852 -1.450196 -1.177449 16 1 0 -1.123804 -2.043676 0.486443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084453 0.000000 3 C 1.337629 2.134710 0.000000 4 H 2.135174 2.528436 1.084298 0.000000 5 C 2.455793 3.470819 1.500363 2.213745 0.000000 6 H 2.889223 3.887087 2.134786 2.818302 1.110748 7 H 3.360058 4.278140 2.161269 2.406310 1.106001 8 C 1.500308 2.212614 2.457773 3.472463 2.829483 9 H 2.131877 2.806891 2.894323 3.888494 3.057406 10 H 2.159913 2.404435 3.359479 4.277324 3.900470 11 C 2.892066 3.931693 2.512684 3.402930 1.539601 12 H 3.868071 4.934772 3.443777 4.299274 2.168935 13 H 3.382818 4.302682 2.917724 3.601704 2.163149 14 C 2.522681 3.416121 2.904047 3.947075 2.591966 15 H 2.967057 3.655646 3.448136 4.381268 3.341067 16 H 3.440121 4.306959 3.851961 4.921640 3.319529 6 7 8 9 10 6 H 0.000000 7 H 1.770930 0.000000 8 C 3.040508 3.903727 0.000000 9 H 2.849384 4.159406 1.111073 0.000000 10 H 4.143925 4.948978 1.106161 1.770487 0.000000 11 C 2.179621 2.176949 2.596224 3.042213 3.512320 12 H 2.405794 2.580516 3.361498 3.545015 4.261126 13 H 3.062232 2.390641 3.305811 3.972469 4.069708 14 C 3.003129 3.518814 1.540361 2.178749 2.176303 15 H 3.964989 4.125632 2.164451 3.051415 2.368326 16 H 3.447514 4.228753 2.167453 2.378399 2.606078 11 12 13 14 15 11 C 0.000000 12 H 1.105632 0.000000 13 H 1.107664 1.767011 0.000000 14 C 1.540639 2.177596 2.167174 0.000000 15 H 2.165933 2.855122 2.251193 1.107560 0.000000 16 H 2.177440 2.284752 2.893012 1.105820 1.766669 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 -0.597761 1.333710 -0.174775 2 1 0 -1.146223 2.204960 -0.515585 3 6 0 0.738073 1.265216 -0.164446 4 1 0 1.378784 2.074843 -0.495648 5 6 0 1.415466 0.019125 0.324929 6 1 0 1.410972 0.022568 1.435662 7 1 0 2.479422 -0.001055 0.023554 8 6 0 -1.409985 0.169481 0.310804 9 1 0 -1.433222 0.193868 1.421366 10 1 0 -2.462727 0.255537 -0.017710 11 6 0 0.707224 -1.247147 -0.190163 12 1 0 1.051760 -2.117860 0.397693 13 1 0 1.035026 -1.434078 -1.231567 14 6 0 -0.831583 -1.178072 -0.160645 15 1 0 -1.215087 -1.389520 -1.177947 16 1 0 -1.227308 -1.983146 0.485957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115182 4.5986738 2.5802867 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 146.4667753935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000007 0.000554 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178266856622E-02 A.U. after 8 cycles NFock= 7 Conv=0.88D-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 0.000020144 -0.000014388 0.000039363 2 1 -0.000010136 0.000003995 0.000000225 3 6 -0.000018668 -0.000022260 -0.000036845 4 1 -0.000008427 -0.000001953 0.000010330 5 6 -0.000001652 0.000014711 0.000027295 6 1 0.000005900 -0.000001169 -0.000000588 7 1 -0.000009459 0.000000331 0.000002599 8 6 0.000036736 0.000018581 -0.000030872 9 1 0.000001571 0.000002209 -0.000000151 10 1 -0.000001282 -0.000001872 -0.000014692 11 6 -0.000005248 0.000006857 -0.000005960 12 1 0.000007630 -0.000025825 0.000014910 13 1 0.000007387 0.000013126 -0.000037476 14 6 -0.000024211 0.000033077 0.000020289 15 1 -0.000000036 -0.000015292 -0.000010707 16 1 -0.000000249 -0.000010127 0.000022280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039363 RMS 0.000017300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037505 RMS 0.000009440 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-07 DEPred=-2.77D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.82D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00128 0.00680 0.01314 0.01378 0.01888 Eigenvalues --- 0.02787 0.02907 0.03657 0.04441 0.04641 Eigenvalues --- 0.05102 0.05733 0.05801 0.07962 0.08655 Eigenvalues --- 0.08757 0.09257 0.09443 0.10040 0.11806 Eigenvalues --- 0.12527 0.15999 0.16043 0.19808 0.20709 Eigenvalues --- 0.21888 0.26914 0.28383 0.29889 0.30554 Eigenvalues --- 0.31985 0.32482 0.32522 0.32799 0.32906 Eigenvalues --- 0.32969 0.33046 0.35264 0.35454 0.36805 Eigenvalues --- 0.41101 0.58590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.18642681D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38907 -0.33537 -0.05369 Iteration 1 RMS(Cart)= 0.00148384 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04932 0.00001 0.00001 0.00003 0.00004 2.04936 R2 2.52775 -0.00003 0.00002 -0.00007 -0.00005 2.52770 R3 2.83517 -0.00004 0.00009 -0.00008 0.00001 2.83518 R4 2.04903 -0.00001 0.00004 -0.00002 0.00002 2.04905 R5 2.83528 -0.00001 0.00000 -0.00009 -0.00009 2.83519 R6 2.09901 0.00000 0.00002 0.00000 0.00002 2.09903 R7 2.09004 -0.00001 0.00014 0.00003 0.00017 2.09021 R8 2.90943 0.00001 0.00005 -0.00002 0.00003 2.90945 R9 2.09962 0.00000 -0.00004 -0.00002 -0.00006 2.09957 R10 2.09034 0.00001 -0.00008 -0.00003 -0.00011 2.09023 R11 2.91086 -0.00002 0.00008 -0.00003 0.00005 2.91091 R12 2.08934 0.00003 -0.00028 -0.00005 -0.00033 2.08901 R13 2.09318 0.00004 -0.00010 0.00007 -0.00002 2.09316 R14 2.91139 0.00001 0.00012 0.00002 0.00014 2.91153 R15 2.09299 0.00001 -0.00011 -0.00002 -0.00013 2.09285 R16 2.08970 0.00002 0.00006 0.00010 0.00016 2.08986 A1 2.15153 0.00001 -0.00008 -0.00003 -0.00011 2.15142 A2 2.03907 -0.00001 -0.00005 -0.00011 -0.00016 2.03891 A3 2.09256 0.00000 0.00013 0.00014 0.00027 2.09283 A4 2.15258 -0.00001 0.00003 -0.00001 0.00002 2.15260 A5 2.08970 0.00001 -0.00002 -0.00001 -0.00004 2.08966 A6 2.04091 0.00000 -0.00001 0.00003 0.00002 2.04093 A7 1.89839 0.00000 0.00000 0.00018 0.00019 1.89858 A8 1.93971 0.00000 0.00003 -0.00004 -0.00001 1.93970 A9 1.94579 0.00000 0.00005 -0.00019 -0.00014 1.94565 A10 1.85088 0.00000 -0.00005 -0.00001 -0.00006 1.85081 A11 1.91266 0.00000 0.00004 0.00014 0.00019 1.91285 A12 1.91384 0.00000 -0.00009 -0.00006 -0.00015 1.91369 A13 1.89420 -0.00001 -0.00010 -0.00018 -0.00028 1.89392 A14 1.93771 0.00000 -0.00009 -0.00010 -0.00019 1.93752 A15 1.95683 0.00002 0.00004 0.00035 0.00039 1.95722 A16 1.84963 0.00001 0.00001 0.00005 0.00006 1.84969 A17 1.91026 0.00000 0.00005 -0.00007 -0.00002 1.91024 A18 1.91190 -0.00001 0.00009 -0.00007 0.00002 1.91192 A19 1.90337 0.00000 0.00007 0.00009 0.00016 1.90353 A20 1.89358 0.00000 -0.00004 -0.00007 -0.00011 1.89348 A21 2.00004 -0.00001 -0.00009 -0.00017 -0.00025 1.99979 A22 1.84914 0.00000 0.00007 0.00019 0.00027 1.84941 A23 1.91386 0.00000 0.00005 0.00000 0.00004 1.91390 A24 1.89776 0.00000 -0.00006 -0.00002 -0.00007 1.89769 A25 2.00439 -0.00001 0.00013 0.00016 0.00028 2.00468 A26 1.89454 0.00000 0.00000 0.00009 0.00009 1.89463 A27 1.90029 0.00001 -0.00008 -0.00008 -0.00016 1.90013 A28 1.89620 0.00000 0.00012 -0.00004 0.00008 1.89628 A29 1.91346 0.00000 -0.00001 -0.00009 -0.00010 1.91336 A30 1.84853 0.00000 -0.00017 -0.00006 -0.00023 1.84830 D1 0.00016 0.00000 0.00002 0.00029 0.00031 0.00047 D2 3.14118 -0.00001 0.00011 0.00006 0.00017 3.14135 D3 -3.13395 0.00000 0.00015 0.00038 0.00053 -3.13342 D4 0.00708 -0.00001 0.00024 0.00014 0.00038 0.00746 D5 -1.74000 0.00000 0.00037 0.00084 0.00121 -1.73879 D6 0.28617 0.00000 0.00027 0.00073 0.00101 0.28718 D7 2.43103 0.00000 0.00035 0.00082 0.00117 2.43220 D8 1.39458 0.00000 0.00025 0.00076 0.00101 1.39559 D9 -2.86243 0.00001 0.00015 0.00066 0.00080 -2.86163 D10 -0.71758 0.00000 0.00023 0.00075 0.00097 -0.71660 D11 -1.37984 0.00000 -0.00024 0.00004 -0.00021 -1.38004 D12 2.87204 0.00000 -0.00020 -0.00003 -0.00024 2.87180 D13 0.73113 0.00001 -0.00015 0.00022 0.00006 0.73119 D14 1.76122 -0.00001 -0.00016 -0.00018 -0.00034 1.76088 D15 -0.27009 0.00000 -0.00012 -0.00025 -0.00037 -0.27046 D16 -2.41099 0.00000 -0.00007 0.00000 -0.00007 -2.41107 D17 -2.87562 0.00000 -0.00041 -0.00153 -0.00194 -2.87756 D18 1.40106 0.00000 -0.00052 -0.00177 -0.00229 1.39877 D19 -0.72309 0.00000 -0.00036 -0.00158 -0.00194 -0.72503 D20 -0.77301 0.00000 -0.00035 -0.00133 -0.00167 -0.77468 D21 -2.77952 0.00000 -0.00045 -0.00157 -0.00202 -2.78154 D22 1.37952 0.00000 -0.00029 -0.00138 -0.00167 1.37785 D23 1.25190 0.00000 -0.00043 -0.00130 -0.00173 1.25017 D24 -0.75461 0.00000 -0.00054 -0.00154 -0.00207 -0.75669 D25 -2.87876 0.00000 -0.00038 -0.00135 -0.00173 -2.88049 D26 0.64788 -0.00001 -0.00074 -0.00211 -0.00285 0.64503 D27 -1.47792 0.00000 -0.00097 -0.00224 -0.00321 -1.48113 D28 2.80060 0.00000 -0.00073 -0.00218 -0.00290 2.79769 D29 -1.45499 0.00000 -0.00067 -0.00206 -0.00273 -1.45772 D30 2.70239 0.00000 -0.00090 -0.00219 -0.00310 2.69930 D31 0.69773 0.00000 -0.00066 -0.00213 -0.00279 0.69494 D32 2.80726 -0.00001 -0.00076 -0.00205 -0.00281 2.80445 D33 0.68145 0.00000 -0.00099 -0.00217 -0.00317 0.67829 D34 -1.32321 0.00000 -0.00075 -0.00211 -0.00286 -1.32607 D35 0.05164 0.00001 0.00073 0.00248 0.00321 0.05485 D36 2.17654 0.00001 0.00090 0.00268 0.00357 2.18012 D37 -2.09404 0.00001 0.00075 0.00254 0.00330 -2.09074 D38 2.19853 0.00001 0.00079 0.00247 0.00327 2.20180 D39 -1.95975 0.00000 0.00096 0.00267 0.00364 -1.95611 D40 0.05286 0.00000 0.00082 0.00254 0.00336 0.05622 D41 -2.07023 0.00001 0.00088 0.00270 0.00357 -2.06665 D42 0.05468 0.00001 0.00105 0.00289 0.00394 0.05862 D43 2.06728 0.00001 0.00090 0.00276 0.00366 2.07095 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005731 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-1.718768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665623 1.301171 -0.174631 2 1 0 -1.258066 2.143238 -0.515245 3 6 0 0.671937 1.301472 -0.164231 4 1 0 1.270196 2.143186 -0.494879 5 6 0 1.412429 0.091655 0.324604 6 1 0 1.407983 0.094272 1.435349 7 1 0 2.476069 0.126225 0.023084 8 6 0 -1.417266 0.096843 0.310722 9 1 0 -1.442634 0.120724 1.421218 10 1 0 -2.472687 0.128705 -0.018724 11 6 0 0.770143 -1.208997 -0.191332 12 1 0 1.160189 -2.061429 0.394550 13 1 0 1.105400 -1.376897 -1.233592 14 6 0 -0.770204 -1.219649 -0.159330 15 1 0 -1.143926 -1.452873 -1.175436 16 1 0 -1.122594 -2.042997 0.489476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084474 0.000000 3 C 1.337600 2.134640 0.000000 4 H 2.135168 2.528343 1.084308 0.000000 5 C 2.455700 3.470718 1.500316 2.213722 0.000000 6 H 2.889374 3.887273 2.134890 2.818301 1.110757 7 H 3.360031 4.278072 2.161292 2.406356 1.106091 8 C 1.500313 2.212531 2.457942 3.472602 2.829734 9 H 2.131651 2.806157 2.894689 3.888602 3.058561 10 H 2.159737 2.404201 3.359347 4.277152 3.900432 11 C 2.891824 3.931416 2.512536 3.402841 1.539616 12 H 3.868415 4.935069 3.443796 4.299067 2.168937 13 H 3.380823 4.300388 2.916347 3.600533 2.163073 14 C 2.523034 3.416678 2.904452 3.947719 2.591832 15 H 2.969030 3.657991 3.450552 4.384380 3.342250 16 H 3.439958 4.307247 3.851382 4.921232 3.318172 6 7 8 9 10 6 H 0.000000 7 H 1.770966 0.000000 8 C 3.040859 3.904056 0.000000 9 H 2.850775 4.160654 1.111042 0.000000 10 H 4.144287 4.948932 1.106102 1.770453 0.000000 11 C 2.179780 2.176919 2.596543 3.043823 3.512148 12 H 2.406597 2.579798 3.362803 3.548313 4.262073 13 H 3.062538 2.391096 3.304642 3.972828 4.067609 14 C 3.002313 3.518939 1.540386 2.178736 2.176298 15 H 3.965109 4.127270 2.164486 3.050909 2.367483 16 H 3.444766 4.227697 2.167418 2.377447 2.607164 11 12 13 14 15 11 C 0.000000 12 H 1.105457 0.000000 13 H 1.107652 1.767041 0.000000 14 C 1.540716 2.177566 2.167177 0.000000 15 H 2.166008 2.853794 2.251360 1.107489 0.000000 16 H 2.177500 2.284830 2.894238 1.105907 1.766530 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 -0.593480 1.335511 -0.174983 2 1 0 -1.139069 2.208554 -0.515881 3 6 0 0.742108 1.263002 -0.164039 4 1 0 1.385433 2.070877 -0.494487 5 6 0 1.415448 0.014705 0.325161 6 1 0 1.410702 0.017642 1.435904 7 1 0 2.479513 -0.008698 0.024072 8 6 0 -1.409764 0.173922 0.310127 9 1 0 -1.434242 0.199230 1.420611 10 1 0 -2.461752 0.263164 -0.019750 11 6 0 0.703520 -1.249093 -0.190969 12 1 0 1.046349 -2.121450 0.395117 13 1 0 1.029561 -1.435071 -1.233084 14 6 0 -0.835135 -1.175877 -0.159593 15 1 0 -1.220589 -1.388487 -1.175839 16 1 0 -1.232085 -1.978773 0.489112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115738 4.5983584 2.5800276 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 146.4652279038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 0.000008 0.001521 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178295670037E-02 A.U. after 9 cycles NFock= 8 Conv=0.33D-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 -0.000014229 0.000000200 0.000022840 2 1 -0.000010596 0.000004167 0.000001137 3 6 -0.000003458 -0.000014082 -0.000019738 4 1 -0.000011985 -0.000008335 0.000000854 5 6 0.000075510 -0.000025231 0.000024552 6 1 -0.000005869 -0.000005660 -0.000016206 7 1 -0.000042989 0.000005471 0.000016790 8 6 0.000098996 0.000031060 -0.000050396 9 1 -0.000004057 -0.000008028 0.000021484 10 1 -0.000033026 -0.000013187 -0.000020703 11 6 -0.000102373 0.000121469 -0.000034572 12 1 0.000033787 -0.000083216 0.000046782 13 1 0.000016143 0.000001675 -0.000041771 14 6 -0.000017205 -0.000011359 0.000081187 15 1 0.000005445 -0.000011025 -0.000042120 16 1 0.000015906 0.000016082 0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121469 RMS 0.000039498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100884 RMS 0.000017421 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.88D-07 DEPred=-1.72D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00024 0.00697 0.01309 0.01395 0.01910 Eigenvalues --- 0.02826 0.02908 0.03624 0.04462 0.04965 Eigenvalues --- 0.05108 0.05749 0.05834 0.08067 0.08659 Eigenvalues --- 0.08772 0.09256 0.09767 0.10045 0.11808 Eigenvalues --- 0.12542 0.16000 0.16023 0.20249 0.20742 Eigenvalues --- 0.21886 0.27045 0.28495 0.30346 0.30668 Eigenvalues --- 0.32479 0.32506 0.32798 0.32875 0.32933 Eigenvalues --- 0.33037 0.33290 0.35421 0.35487 0.38698 Eigenvalues --- 0.57370 0.66642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.64126650D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.40090 -0.75268 -0.58222 -0.06599 Iteration 1 RMS(Cart)= 0.00550150 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04936 0.00001 0.00007 0.00008 0.00015 2.04951 R2 2.52770 0.00000 -0.00004 -0.00003 -0.00006 2.52764 R3 2.83518 -0.00003 0.00016 -0.00003 0.00014 2.83532 R4 2.04905 -0.00001 0.00008 -0.00001 0.00008 2.04912 R5 2.83519 0.00001 -0.00011 -0.00006 -0.00017 2.83502 R6 2.09903 -0.00002 0.00006 -0.00005 0.00001 2.09904 R7 2.09021 -0.00005 0.00046 0.00005 0.00051 2.09072 R8 2.90945 -0.00001 0.00014 -0.00007 0.00007 2.90952 R9 2.09957 0.00002 -0.00014 0.00003 -0.00011 2.09945 R10 2.09023 0.00004 -0.00028 0.00001 -0.00027 2.08996 R11 2.91091 -0.00003 0.00022 0.00000 0.00022 2.91112 R12 2.08901 0.00010 -0.00090 -0.00005 -0.00095 2.08806 R13 2.09316 0.00004 -0.00017 0.00010 -0.00007 2.09309 R14 2.91153 -0.00004 0.00044 0.00000 0.00043 2.91196 R15 2.09285 0.00004 -0.00036 -0.00003 -0.00038 2.09247 R16 2.08986 -0.00001 0.00034 0.00014 0.00048 2.09034 A1 2.15142 0.00001 -0.00028 -0.00008 -0.00037 2.15106 A2 2.03891 0.00000 -0.00030 -0.00024 -0.00054 2.03838 A3 2.09283 -0.00002 0.00059 0.00032 0.00090 2.09372 A4 2.15260 -0.00001 0.00007 -0.00002 0.00005 2.15265 A5 2.08966 0.00001 -0.00008 -0.00003 -0.00011 2.08955 A6 2.04093 0.00000 0.00001 0.00005 0.00006 2.04099 A7 1.89858 0.00001 0.00027 0.00033 0.00060 1.89918 A8 1.93970 0.00000 0.00004 0.00003 0.00008 1.93978 A9 1.94565 -0.00002 -0.00012 -0.00052 -0.00065 1.94500 A10 1.85081 0.00000 -0.00018 -0.00001 -0.00018 1.85063 A11 1.91285 0.00000 0.00034 0.00021 0.00055 1.91340 A12 1.91369 0.00001 -0.00035 -0.00001 -0.00035 1.91334 A13 1.89392 0.00000 -0.00056 -0.00035 -0.00091 1.89301 A14 1.93752 0.00000 -0.00041 -0.00019 -0.00059 1.93693 A15 1.95722 0.00002 0.00061 0.00085 0.00144 1.95866 A16 1.84969 0.00001 0.00009 0.00002 0.00010 1.84979 A17 1.91024 -0.00001 0.00006 -0.00018 -0.00012 1.91012 A18 1.91192 -0.00002 0.00018 -0.00020 -0.00001 1.91191 A19 1.90353 -0.00001 0.00033 0.00019 0.00053 1.90406 A20 1.89348 0.00000 -0.00022 -0.00013 -0.00034 1.89314 A21 1.99979 0.00001 -0.00050 -0.00027 -0.00079 1.99900 A22 1.84941 0.00000 0.00049 0.00028 0.00077 1.85018 A23 1.91390 -0.00001 0.00015 -0.00004 0.00011 1.91402 A24 1.89769 0.00000 -0.00019 0.00001 -0.00017 1.89752 A25 2.00468 -0.00001 0.00059 0.00035 0.00092 2.00560 A26 1.89463 0.00000 0.00012 0.00016 0.00028 1.89491 A27 1.90013 0.00001 -0.00036 -0.00016 -0.00052 1.89961 A28 1.89628 -0.00001 0.00030 -0.00015 0.00016 1.89644 A29 1.91336 0.00000 -0.00015 -0.00014 -0.00028 1.91308 A30 1.84830 0.00001 -0.00059 -0.00009 -0.00069 1.84761 D1 0.00047 0.00000 0.00049 0.00030 0.00078 0.00125 D2 3.14135 0.00000 0.00040 0.00045 0.00085 -3.14098 D3 -3.13342 -0.00001 0.00098 0.00066 0.00164 -3.13178 D4 0.00746 -0.00001 0.00089 0.00081 0.00170 0.00916 D5 -1.73879 0.00000 0.00229 0.00205 0.00434 -1.73445 D6 0.28718 0.00001 0.00184 0.00176 0.00360 0.29077 D7 2.43220 0.00000 0.00221 0.00197 0.00419 2.43639 D8 1.39559 0.00000 0.00183 0.00170 0.00354 1.39912 D9 -2.86163 0.00001 0.00138 0.00141 0.00280 -2.85884 D10 -0.71660 0.00000 0.00175 0.00163 0.00339 -0.71322 D11 -1.38004 0.00001 -0.00066 0.00003 -0.00063 -1.38068 D12 2.87180 0.00000 -0.00064 -0.00018 -0.00082 2.87099 D13 0.73119 0.00000 -0.00013 0.00018 0.00004 0.73124 D14 1.76088 0.00000 -0.00074 0.00017 -0.00057 1.76031 D15 -0.27046 0.00000 -0.00072 -0.00004 -0.00075 -0.27121 D16 -2.41107 -0.00001 -0.00021 0.00032 0.00010 -2.41096 D17 -2.87756 0.00000 -0.00339 -0.00392 -0.00730 -2.88487 D18 1.39877 0.00000 -0.00403 -0.00428 -0.00831 1.39046 D19 -0.72503 0.00000 -0.00329 -0.00402 -0.00731 -0.73234 D20 -0.77468 0.00000 -0.00290 -0.00370 -0.00660 -0.78128 D21 -2.78154 0.00000 -0.00354 -0.00407 -0.00761 -2.78914 D22 1.37785 -0.00001 -0.00280 -0.00381 -0.00661 1.37124 D23 1.25017 0.00000 -0.00312 -0.00360 -0.00671 1.24346 D24 -0.75669 0.00000 -0.00375 -0.00396 -0.00771 -0.76440 D25 -2.88049 0.00000 -0.00302 -0.00370 -0.00671 -2.88720 D26 0.64503 0.00000 -0.00519 -0.00540 -0.01059 0.63444 D27 -1.48113 0.00001 -0.00607 -0.00557 -0.01164 -1.49277 D28 2.79769 0.00000 -0.00525 -0.00545 -0.01071 2.78699 D29 -1.45772 -0.00001 -0.00491 -0.00538 -0.01030 -1.46802 D30 2.69930 0.00000 -0.00580 -0.00555 -0.01135 2.68795 D31 0.69494 -0.00001 -0.00497 -0.00544 -0.01041 0.68453 D32 2.80445 0.00000 -0.00516 -0.00519 -0.01035 2.79410 D33 0.67829 0.00001 -0.00604 -0.00536 -0.01140 0.66689 D34 -1.32607 0.00000 -0.00522 -0.00525 -0.01047 -1.33654 D35 0.05485 0.00002 0.00567 0.00645 0.01211 0.06696 D36 2.18012 0.00001 0.00645 0.00678 0.01323 2.19335 D37 -2.09074 0.00001 0.00584 0.00651 0.01235 -2.07839 D38 2.20180 0.00001 0.00586 0.00646 0.01233 2.21413 D39 -1.95611 0.00001 0.00665 0.00680 0.01344 -1.94267 D40 0.05622 0.00001 0.00603 0.00653 0.01256 0.06878 D41 -2.06665 0.00001 0.00642 0.00678 0.01321 -2.05345 D42 0.05862 0.00000 0.00721 0.00712 0.01433 0.07294 D43 2.07095 0.00001 0.00659 0.00685 0.01345 2.08439 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021213 0.001800 NO RMS Displacement 0.005501 0.001200 NO Predicted change in Energy=-5.786086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664498 1.301236 -0.175313 2 1 0 -1.256049 2.143871 -0.516322 3 6 0 0.673006 1.301617 -0.162322 4 1 0 1.271905 2.143972 -0.490299 5 6 0 1.412453 0.090940 0.325692 6 1 0 1.406724 0.091265 1.436440 7 1 0 2.476773 0.125567 0.025594 8 6 0 -1.418207 0.097349 0.308148 9 1 0 -1.448735 0.123865 1.418396 10 1 0 -2.471884 0.129222 -0.026360 11 6 0 0.770480 -1.208221 -0.194483 12 1 0 1.164088 -2.062974 0.384651 13 1 0 1.101057 -1.369069 -1.239310 14 6 0 -0.769920 -1.220895 -0.155639 15 1 0 -1.147822 -1.462672 -1.167972 16 1 0 -1.118023 -2.040426 0.500701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084552 0.000000 3 C 1.337567 2.134470 0.000000 4 H 2.135200 2.528089 1.084349 0.000000 5 C 2.455514 3.470506 1.500226 2.213715 0.000000 6 H 2.889938 3.888037 2.135260 2.818528 1.110763 7 H 3.360081 4.277988 2.161476 2.406617 1.106361 8 C 1.500386 2.212306 2.458613 3.473167 2.830722 9 H 2.130995 2.803691 2.896127 3.889194 3.062921 10 H 2.159270 2.403565 3.359066 4.276729 3.900445 11 C 2.890831 3.930257 2.511936 3.402371 1.539653 12 H 3.869780 4.936229 3.443953 4.298320 2.168988 13 H 3.373396 4.291783 2.911304 3.596062 2.162827 14 C 2.524410 3.418781 2.906053 3.950111 2.591398 15 H 2.976266 3.666539 3.459485 4.395703 3.346603 16 H 3.439388 4.308333 3.849238 4.919657 3.313104 6 7 8 9 10 6 H 0.000000 7 H 1.771064 0.000000 8 C 3.041926 3.905317 0.000000 9 H 2.855702 4.165274 1.110984 0.000000 10 H 4.145458 4.948930 1.105959 1.770362 0.000000 11 C 2.180224 2.176892 2.597596 3.049713 3.511402 12 H 2.409539 2.577164 3.367654 3.560581 4.265553 13 H 3.063599 2.393013 3.300258 3.974128 4.059806 14 C 2.999043 3.519491 1.540500 2.178705 2.176283 15 H 3.965272 4.133375 2.164648 3.049089 2.364432 16 H 3.434248 4.223720 2.167318 2.373961 2.611150 11 12 13 14 15 11 C 0.000000 12 H 1.104955 0.000000 13 H 1.107617 1.767124 0.000000 14 C 1.540942 2.177475 2.167223 0.000000 15 H 2.166174 2.848847 2.251957 1.107287 0.000000 16 H 2.177680 2.285171 2.898737 1.106160 1.766114 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 -0.576848 1.342422 -0.175806 2 1 0 -1.111257 2.222276 -0.517152 3 6 0 0.757747 1.254314 -0.162417 4 1 0 1.411158 2.055130 -0.490378 5 6 0 1.415335 -0.002529 0.326050 6 1 0 1.409325 -0.001591 1.436796 7 1 0 2.479699 -0.038458 0.026262 8 6 0 -1.408694 0.191141 0.307664 9 1 0 -1.437715 0.219855 1.417898 10 1 0 -2.457858 0.292586 -0.027163 11 6 0 0.688963 -1.256480 -0.194065 12 1 0 1.024992 -2.135279 0.385351 13 1 0 1.008470 -1.439069 -1.238762 14 6 0 -0.848912 -1.167204 -0.155676 15 1 0 -1.241696 -1.383663 -1.168074 16 1 0 -1.250660 -1.961769 0.500719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117810 4.5969355 2.5790529 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 146.4583136030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000043 0.000028 0.005917 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178363456530E-02 A.U. after 10 cycles NFock= 9 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 -0.000064360 0.000009912 -0.000000454 2 1 -0.000006501 -0.000002914 0.000008962 3 6 -0.000010941 -0.000026675 0.000008671 4 1 -0.000028328 -0.000031496 -0.000016527 5 6 0.000268353 -0.000120287 0.000017447 6 1 -0.000038413 -0.000016505 -0.000053845 7 1 -0.000152763 0.000023279 0.000054110 8 6 0.000298818 0.000083095 -0.000117258 9 1 -0.000016713 -0.000034545 0.000069323 10 1 -0.000110084 -0.000041284 -0.000037403 11 6 -0.000382379 0.000455729 -0.000112404 12 1 0.000108744 -0.000247096 0.000136357 13 1 0.000040452 -0.000029498 -0.000058035 14 6 0.000010546 -0.000117580 0.000255391 15 1 0.000019801 0.000001098 -0.000129889 16 1 0.000063769 0.000094766 -0.000024444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455729 RMS 0.000131576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301349 RMS 0.000054786 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.78D-07 DEPred=-5.79D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.61D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00013 0.00708 0.01309 0.01397 0.01926 Eigenvalues --- 0.02844 0.02914 0.03614 0.04465 0.05084 Eigenvalues --- 0.05111 0.05756 0.05865 0.08081 0.08644 Eigenvalues --- 0.08776 0.09255 0.09786 0.10056 0.11810 Eigenvalues --- 0.12545 0.15998 0.16009 0.20199 0.20726 Eigenvalues --- 0.21894 0.27073 0.28511 0.30442 0.30889 Eigenvalues --- 0.32482 0.32548 0.32797 0.32877 0.32945 Eigenvalues --- 0.33033 0.33334 0.35441 0.35499 0.37288 Eigenvalues --- 0.56726 0.86348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.19151826D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95722 0.00000 0.98144 -0.91672 -0.02194 Iteration 1 RMS(Cart)= 0.00483339 RMS(Int)= 0.00001399 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04951 0.00000 0.00001 0.00011 0.00012 2.04963 R2 2.52764 -0.00001 0.00007 -0.00013 -0.00006 2.52758 R3 2.83532 -0.00008 0.00019 -0.00014 0.00005 2.83537 R4 2.04912 -0.00004 0.00007 -0.00003 0.00004 2.04916 R5 2.83502 0.00001 0.00007 -0.00017 -0.00010 2.83492 R6 2.09904 -0.00005 0.00006 -0.00005 0.00001 2.09905 R7 2.09072 -0.00016 0.00025 0.00008 0.00033 2.09105 R8 2.90952 -0.00008 0.00019 -0.00011 0.00007 2.90960 R9 2.09945 0.00007 -0.00006 0.00000 -0.00006 2.09939 R10 2.08996 0.00012 -0.00013 -0.00002 -0.00015 2.08981 R11 2.91112 -0.00009 0.00026 -0.00002 0.00023 2.91136 R12 2.08806 0.00030 -0.00045 -0.00011 -0.00056 2.08750 R13 2.09309 0.00007 -0.00013 0.00017 0.00004 2.09313 R14 2.91196 -0.00019 0.00040 0.00002 0.00042 2.91238 R15 2.09247 0.00011 -0.00016 -0.00005 -0.00021 2.09226 R16 2.09034 -0.00010 0.00014 0.00024 0.00038 2.09072 A1 2.15106 0.00003 -0.00015 -0.00013 -0.00027 2.15078 A2 2.03838 0.00002 -0.00009 -0.00037 -0.00046 2.03792 A3 2.09372 -0.00005 0.00023 0.00050 0.00073 2.09445 A4 2.15265 -0.00002 0.00003 -0.00003 0.00000 2.15264 A5 2.08955 0.00002 -0.00001 -0.00005 -0.00006 2.08949 A6 2.04099 0.00000 -0.00003 0.00009 0.00006 2.04105 A7 1.89918 0.00002 0.00001 0.00055 0.00056 1.89973 A8 1.93978 0.00000 0.00004 -0.00001 0.00004 1.93982 A9 1.94500 -0.00006 0.00012 -0.00081 -0.00070 1.94430 A10 1.85063 0.00000 -0.00011 0.00000 -0.00012 1.85051 A11 1.91340 -0.00001 0.00009 0.00039 0.00048 1.91389 A12 1.91334 0.00005 -0.00015 -0.00006 -0.00021 1.91313 A13 1.89301 0.00002 -0.00020 -0.00059 -0.00079 1.89222 A14 1.93693 0.00001 -0.00015 -0.00032 -0.00047 1.93646 A15 1.95866 0.00004 0.00005 0.00129 0.00132 1.95998 A16 1.84979 0.00001 -0.00001 0.00006 0.00005 1.84985 A17 1.91012 -0.00003 0.00011 -0.00027 -0.00015 1.90997 A18 1.91191 -0.00004 0.00020 -0.00025 -0.00005 1.91186 A19 1.90406 -0.00003 0.00011 0.00031 0.00043 1.90448 A20 1.89314 0.00000 -0.00010 -0.00020 -0.00029 1.89285 A21 1.99900 0.00007 -0.00016 -0.00052 -0.00069 1.99830 A22 1.85018 0.00000 0.00009 0.00049 0.00057 1.85075 A23 1.91402 -0.00003 0.00014 -0.00003 0.00012 1.91414 A24 1.89752 -0.00001 -0.00007 0.00002 -0.00005 1.89747 A25 2.00560 -0.00002 0.00020 0.00052 0.00070 2.00630 A26 1.89491 0.00001 -0.00002 0.00027 0.00025 1.89517 A27 1.89961 0.00002 -0.00015 -0.00028 -0.00042 1.89919 A28 1.89644 -0.00002 0.00024 -0.00017 0.00007 1.89651 A29 1.91308 -0.00001 0.00001 -0.00022 -0.00021 1.91287 A30 1.84761 0.00003 -0.00033 -0.00016 -0.00049 1.84712 D1 0.00125 -0.00001 0.00009 0.00063 0.00073 0.00198 D2 -3.14098 0.00000 0.00016 0.00052 0.00069 -3.14029 D3 -3.13178 -0.00002 0.00020 0.00114 0.00134 -3.13045 D4 0.00916 -0.00001 0.00027 0.00103 0.00130 0.01046 D5 -1.73445 -0.00001 0.00055 0.00320 0.00374 -1.73071 D6 0.29077 0.00002 0.00033 0.00274 0.00308 0.29385 D7 2.43639 -0.00001 0.00052 0.00311 0.00363 2.44002 D8 1.39912 0.00000 0.00045 0.00273 0.00317 1.40230 D9 -2.85884 0.00002 0.00023 0.00227 0.00251 -2.85632 D10 -0.71322 0.00000 0.00042 0.00264 0.00306 -0.71016 D11 -1.38068 0.00002 -0.00042 0.00013 -0.00029 -1.38096 D12 2.87099 0.00000 -0.00031 -0.00019 -0.00050 2.87049 D13 0.73124 -0.00002 -0.00023 0.00047 0.00024 0.73148 D14 1.76031 0.00003 -0.00035 0.00003 -0.00032 1.75999 D15 -0.27121 0.00001 -0.00024 -0.00030 -0.00054 -0.27175 D16 -2.41096 -0.00001 -0.00016 0.00036 0.00020 -2.41076 D17 -2.88487 0.00000 -0.00053 -0.00603 -0.00656 -2.89143 D18 1.39046 0.00002 -0.00064 -0.00667 -0.00731 1.38315 D19 -0.73234 -0.00001 -0.00037 -0.00620 -0.00657 -0.73891 D20 -0.78128 -0.00002 -0.00039 -0.00561 -0.00600 -0.78728 D21 -2.78914 0.00000 -0.00050 -0.00624 -0.00675 -2.79589 D22 1.37124 -0.00003 -0.00023 -0.00577 -0.00600 1.36523 D23 1.24346 0.00000 -0.00056 -0.00542 -0.00598 1.23748 D24 -0.76440 0.00002 -0.00067 -0.00606 -0.00673 -0.77113 D25 -2.88720 -0.00001 -0.00040 -0.00559 -0.00599 -2.89319 D26 0.63444 0.00001 -0.00106 -0.00829 -0.00935 0.62509 D27 -1.49277 0.00004 -0.00149 -0.00863 -0.01012 -1.50289 D28 2.78699 0.00000 -0.00102 -0.00843 -0.00945 2.77754 D29 -1.46802 -0.00003 -0.00091 -0.00821 -0.00911 -1.47713 D30 2.68795 0.00001 -0.00134 -0.00854 -0.00988 2.67807 D31 0.68453 -0.00004 -0.00087 -0.00834 -0.00921 0.67532 D32 2.79410 0.00001 -0.00108 -0.00799 -0.00907 2.78504 D33 0.66689 0.00005 -0.00151 -0.00832 -0.00983 0.65706 D34 -1.33654 0.00000 -0.00104 -0.00812 -0.00916 -1.34570 D35 0.06696 0.00004 0.00092 0.00986 0.01078 0.07774 D36 2.19335 0.00002 0.00122 0.01043 0.01165 2.20500 D37 -2.07839 0.00003 0.00097 0.01002 0.01099 -2.06740 D38 2.21413 0.00003 0.00106 0.00987 0.01093 2.22506 D39 -1.94267 0.00001 0.00136 0.01045 0.01180 -1.93087 D40 0.06878 0.00002 0.00110 0.01004 0.01114 0.07992 D41 -2.05345 0.00001 0.00120 0.01045 0.01166 -2.04179 D42 0.07294 -0.00001 0.00150 0.01102 0.01252 0.08547 D43 2.08439 0.00000 0.00125 0.01061 0.01186 2.09625 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.018641 0.001800 NO RMS Displacement 0.004833 0.001200 NO Predicted change in Energy=-3.923758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663519 1.301319 -0.175892 2 1 0 -1.254297 2.144430 -0.517266 3 6 0 0.673933 1.301688 -0.160712 4 1 0 1.273371 2.144564 -0.486421 5 6 0 1.412484 0.090286 0.326698 6 1 0 1.405492 0.088579 1.437442 7 1 0 2.477360 0.125029 0.027952 8 6 0 -1.418986 0.097826 0.305890 9 1 0 -1.454015 0.126623 1.415915 10 1 0 -2.471177 0.129660 -0.033002 11 6 0 0.770751 -1.207505 -0.197297 12 1 0 1.167566 -2.064400 0.375889 13 1 0 1.097275 -1.362142 -1.244357 14 6 0 -0.769693 -1.221995 -0.152382 15 1 0 -1.151216 -1.471229 -1.161420 16 1 0 -1.113981 -2.038085 0.510566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084616 0.000000 3 C 1.337538 2.134342 0.000000 4 H 2.135189 2.527856 1.084368 0.000000 5 C 2.455399 3.470376 1.500174 2.213724 0.000000 6 H 2.890396 3.888687 2.135628 2.818826 1.110768 7 H 3.360109 4.277909 2.161590 2.406801 1.106534 8 C 1.500413 2.212080 2.459128 3.473568 2.831556 9 H 2.130410 2.801540 2.897360 3.889679 3.066681 10 H 2.158896 2.403041 3.358820 4.276338 3.900482 11 C 2.889945 3.929207 2.511326 3.401851 1.539692 12 H 3.871097 4.937347 3.444148 4.297691 2.169118 13 H 3.366903 4.284227 2.906801 3.592000 2.162664 14 C 2.525656 3.420643 2.907421 3.952140 2.591040 15 H 2.982639 3.674037 3.467225 4.405474 3.350430 16 H 3.438860 4.309242 3.847250 4.918129 3.308594 6 7 8 9 10 6 H 0.000000 7 H 1.771128 0.000000 8 C 3.042724 3.906341 0.000000 9 H 2.859841 4.169191 1.110951 0.000000 10 H 4.146379 4.948915 1.105879 1.770308 0.000000 11 C 2.180620 2.176901 2.598467 3.054821 3.510712 12 H 2.412224 2.574921 3.371997 3.571403 4.268670 13 H 3.064578 2.394803 3.296413 3.975242 4.052987 14 C 2.996093 3.519992 1.540623 2.178674 2.176298 15 H 3.965330 4.138745 2.164862 3.047535 2.361878 16 H 3.424843 4.220155 2.167265 2.370916 2.614683 11 12 13 14 15 11 C 0.000000 12 H 1.104659 0.000000 13 H 1.107639 1.767286 0.000000 14 C 1.541166 2.177541 2.167399 0.000000 15 H 2.166343 2.844630 2.252663 1.107174 0.000000 16 H 2.177877 2.285670 2.902810 1.106363 1.765856 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 -0.563427 1.347828 -0.176491 2 1 0 -1.088778 2.233043 -0.518242 3 6 0 0.770229 1.247184 -0.161041 4 1 0 1.431675 2.042274 -0.486886 5 6 0 1.415088 -0.016384 0.326887 6 1 0 1.407789 -0.017202 1.437631 7 1 0 2.479599 -0.062264 0.028346 8 6 0 -1.407721 0.204986 0.305505 9 1 0 -1.440673 0.236701 1.415515 10 1 0 -2.454442 0.316092 -0.033609 11 6 0 0.677260 -1.262165 -0.196841 12 1 0 1.008119 -2.146400 0.376686 13 1 0 0.991359 -1.441357 -1.243787 14 6 0 -0.859885 -1.160251 -0.152233 15 1 0 -1.258964 -1.380279 -1.161271 16 1 0 -1.264947 -1.947795 0.510894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6119649 4.5956527 2.5782507 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 146.4519447268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000033 0.000023 0.004737 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178408573302E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000099521 0.000011710 -0.000034795 2 1 -0.000000998 -0.000005972 0.000016104 3 6 -0.000009947 -0.000030685 0.000050735 4 1 -0.000034523 -0.000046686 -0.000034223 5 6 0.000387936 -0.000198631 -0.000000280 6 1 -0.000066420 -0.000024240 -0.000089412 7 1 -0.000222786 0.000032810 0.000079727 8 6 0.000433230 0.000095532 -0.000161061 9 1 -0.000028981 -0.000056749 0.000103677 10 1 -0.000155896 -0.000063293 -0.000048242 11 6 -0.000598304 0.000686025 -0.000157960 12 1 0.000144259 -0.000337950 0.000178699 13 1 0.000044000 -0.000050112 -0.000045435 14 6 0.000065471 -0.000187181 0.000372944 15 1 0.000037813 0.000014435 -0.000172918 16 1 0.000104665 0.000160988 -0.000057561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686025 RMS 0.000194993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406695 RMS 0.000082423 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 1 2 3 4 5 6 DE= -4.51D-07 DEPred=-3.92D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.95D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00006 0.00713 0.01306 0.01401 0.01948 Eigenvalues --- 0.02861 0.02927 0.03600 0.04466 0.05089 Eigenvalues --- 0.05182 0.05759 0.05907 0.08075 0.08624 Eigenvalues --- 0.08782 0.09248 0.09831 0.10062 0.11811 Eigenvalues --- 0.12545 0.15997 0.16003 0.20100 0.20693 Eigenvalues --- 0.21905 0.27097 0.28536 0.30470 0.30823 Eigenvalues --- 0.32482 0.32550 0.32799 0.32865 0.32952 Eigenvalues --- 0.33025 0.33204 0.35439 0.35464 0.36211 Eigenvalues --- 0.57002 1.16746 Eigenvalue 1 is 5.75D-05 Eigenvector: D42 D43 D39 D36 D41 1 -0.25097 -0.23888 -0.23816 -0.23528 -0.23502 D40 D37 D38 D35 D27 1 -0.22607 -0.22318 -0.22221 -0.21933 0.20284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.13743116D-07. DidBck=T Rises=F RFO-DIIS coefs: -2.05019 3.80847 0.00000 0.69313 -1.45141 Iteration 1 RMS(Cart)= 0.00374224 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04963 -0.00001 -0.00019 0.00014 -0.00005 2.04958 R2 2.52758 -0.00001 0.00019 -0.00020 -0.00001 2.52757 R3 2.83537 -0.00010 0.00025 -0.00033 -0.00008 2.83529 R4 2.04916 -0.00005 0.00006 -0.00009 -0.00003 2.04913 R5 2.83492 0.00001 0.00021 -0.00017 0.00005 2.83496 R6 2.09905 -0.00009 0.00009 -0.00001 0.00008 2.09912 R7 2.09105 -0.00023 -0.00007 -0.00001 -0.00008 2.09097 R8 2.90960 -0.00016 0.00016 0.00000 0.00017 2.90976 R9 2.09939 0.00010 -0.00004 0.00000 -0.00004 2.09935 R10 2.08981 0.00016 -0.00004 0.00006 0.00002 2.08983 R11 2.91136 -0.00016 -0.00007 0.00002 -0.00005 2.91130 R12 2.08750 0.00041 0.00001 0.00024 0.00025 2.08776 R13 2.09313 0.00006 -0.00038 0.00048 0.00010 2.09324 R14 2.91238 -0.00035 -0.00015 0.00035 0.00019 2.91257 R15 2.09226 0.00014 0.00000 0.00012 0.00013 2.09238 R16 2.09072 -0.00019 -0.00041 0.00040 -0.00002 2.09071 A1 2.15078 0.00005 0.00023 -0.00003 0.00020 2.15099 A2 2.03792 0.00003 0.00069 -0.00045 0.00025 2.03816 A3 2.09445 -0.00008 -0.00091 0.00048 -0.00044 2.09401 A4 2.15264 -0.00002 0.00010 -0.00014 -0.00004 2.15261 A5 2.08949 0.00001 0.00007 0.00004 0.00010 2.08958 A6 2.04105 0.00001 -0.00016 0.00010 -0.00006 2.04099 A7 1.89973 0.00003 -0.00103 0.00077 -0.00025 1.89948 A8 1.93982 0.00000 0.00000 -0.00017 -0.00016 1.93966 A9 1.94430 -0.00009 0.00166 -0.00095 0.00069 1.94499 A10 1.85051 0.00000 -0.00002 -0.00004 -0.00006 1.85045 A11 1.91389 -0.00003 -0.00072 0.00056 -0.00016 1.91373 A12 1.91313 0.00008 0.00000 -0.00011 -0.00010 1.91303 A13 1.89222 0.00004 0.00111 -0.00076 0.00036 1.89258 A14 1.93646 0.00001 0.00056 -0.00032 0.00025 1.93671 A15 1.95998 0.00005 -0.00245 0.00151 -0.00096 1.95902 A16 1.84985 0.00001 -0.00004 0.00014 0.00009 1.84994 A17 1.90997 -0.00005 0.00052 -0.00035 0.00018 1.91014 A18 1.91186 -0.00006 0.00046 -0.00032 0.00015 1.91202 A19 1.90448 -0.00004 -0.00058 0.00030 -0.00027 1.90421 A20 1.89285 -0.00001 0.00035 -0.00034 0.00003 1.89288 A21 1.99830 0.00012 0.00102 -0.00067 0.00032 1.99862 A22 1.85075 -0.00001 -0.00077 0.00065 -0.00013 1.85062 A23 1.91414 -0.00006 -0.00001 0.00007 0.00007 1.91421 A24 1.89747 -0.00001 -0.00014 0.00009 -0.00005 1.89742 A25 2.00630 -0.00002 -0.00084 0.00045 -0.00043 2.00586 A26 1.89517 0.00001 -0.00049 0.00039 -0.00010 1.89507 A27 1.89919 0.00003 0.00049 -0.00027 0.00023 1.89942 A28 1.89651 -0.00004 0.00033 -0.00023 0.00011 1.89662 A29 1.91287 -0.00002 0.00033 -0.00024 0.00011 1.91298 A30 1.84712 0.00004 0.00026 -0.00013 0.00012 1.84724 D1 0.00198 -0.00002 -0.00115 0.00123 0.00009 0.00207 D2 -3.14029 0.00000 -0.00103 0.00031 -0.00072 -3.14102 D3 -3.13045 -0.00003 -0.00201 0.00131 -0.00069 -3.13114 D4 0.01046 -0.00001 -0.00189 0.00039 -0.00150 0.00896 D5 -1.73071 -0.00001 -0.00604 0.00327 -0.00277 -1.73348 D6 0.29385 0.00003 -0.00513 0.00281 -0.00231 0.29154 D7 2.44002 -0.00001 -0.00589 0.00326 -0.00262 2.43740 D8 1.40230 0.00000 -0.00523 0.00320 -0.00203 1.40026 D9 -2.85632 0.00004 -0.00432 0.00274 -0.00158 -2.85790 D10 -0.71016 0.00000 -0.00508 0.00318 -0.00189 -0.71205 D11 -1.38096 0.00003 -0.00042 0.00038 -0.00004 -1.38100 D12 2.87049 0.00000 0.00023 0.00006 0.00028 2.87077 D13 0.73148 -0.00004 -0.00095 0.00098 0.00003 0.73151 D14 1.75999 0.00004 -0.00031 -0.00049 -0.00079 1.75919 D15 -0.27175 0.00002 0.00033 -0.00081 -0.00048 -0.27222 D16 -2.41076 -0.00002 -0.00084 0.00012 -0.00072 -2.41148 D17 -2.89143 0.00000 0.01159 -0.00634 0.00526 -2.88617 D18 1.38315 0.00003 0.01262 -0.00708 0.00554 1.38869 D19 -0.73891 -0.00002 0.01186 -0.00649 0.00537 -0.73354 D20 -0.78728 -0.00003 0.01090 -0.00561 0.00528 -0.78200 D21 -2.79589 0.00000 0.01192 -0.00635 0.00557 -2.79032 D22 1.36523 -0.00005 0.01116 -0.00577 0.00540 1.37063 D23 1.23748 0.00000 0.01046 -0.00540 0.00506 1.24254 D24 -0.77113 0.00004 0.01149 -0.00614 0.00534 -0.76579 D25 -2.89319 -0.00002 0.01073 -0.00556 0.00517 -2.88802 D26 0.62509 0.00001 0.01586 -0.00871 0.00715 0.63224 D27 -1.50289 0.00007 0.01638 -0.00901 0.00738 -1.49552 D28 2.77754 0.00000 0.01608 -0.00891 0.00717 2.78470 D29 -1.47713 -0.00004 0.01570 -0.00850 0.00720 -1.46993 D30 2.67807 0.00002 0.01622 -0.00880 0.00743 2.68550 D31 0.67532 -0.00005 0.01592 -0.00871 0.00721 0.68253 D32 2.78504 0.00002 0.01520 -0.00829 0.00691 2.79195 D33 0.65706 0.00007 0.01572 -0.00859 0.00714 0.66419 D34 -1.34570 0.00000 0.01542 -0.00850 0.00692 -1.33877 D35 0.07774 0.00006 -0.01888 0.01025 -0.00864 0.06911 D36 2.20500 0.00003 -0.01985 0.01088 -0.00898 2.19602 D37 -2.06740 0.00005 -0.01918 0.01047 -0.00871 -2.07611 D38 2.22506 0.00004 -0.01891 0.01021 -0.00871 2.21635 D39 -1.93087 0.00001 -0.01989 0.01084 -0.00905 -1.93992 D40 0.07992 0.00003 -0.01921 0.01043 -0.00878 0.07114 D41 -2.04179 0.00000 -0.01992 0.01107 -0.00885 -2.05064 D42 0.08547 -0.00003 -0.02089 0.01170 -0.00919 0.07628 D43 2.09625 -0.00001 -0.02022 0.01129 -0.00892 2.08733 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014380 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-1.664593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664302 1.301291 -0.175266 2 1 0 -1.255697 2.144103 -0.516229 3 6 0 0.673166 1.301585 -0.162037 4 1 0 1.272136 2.144270 -0.489052 5 6 0 1.412483 0.090821 0.325872 6 1 0 1.407037 0.090837 1.436667 7 1 0 2.476909 0.125482 0.025668 8 6 0 -1.418534 0.097474 0.307510 9 1 0 -1.450147 0.124599 1.417657 10 1 0 -2.471753 0.129555 -0.028184 11 6 0 0.770728 -1.208316 -0.195008 12 1 0 1.165015 -2.063353 0.382933 13 1 0 1.100431 -1.367612 -1.240428 14 6 0 -0.769967 -1.221196 -0.154984 15 1 0 -1.148757 -1.464901 -1.166473 16 1 0 -1.117403 -2.039990 0.502956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084590 0.000000 3 C 1.337534 2.134433 0.000000 4 H 2.135150 2.527979 1.084353 0.000000 5 C 2.455487 3.470489 1.500198 2.213696 0.000000 6 H 2.890324 3.888426 2.135493 2.818364 1.110809 7 H 3.360076 4.277947 2.161467 2.406641 1.106493 8 C 1.500371 2.212183 2.458773 3.473267 2.831085 9 H 2.130624 2.802878 2.896409 3.889143 3.063950 10 H 2.159045 2.403203 3.358882 4.276468 3.900531 11 C 2.890991 3.930432 2.512012 3.402602 1.539780 12 H 3.870248 4.936702 3.444084 4.298363 2.169092 13 H 3.372224 4.290448 2.910342 3.595464 2.162798 14 C 2.524780 3.419308 2.906390 3.950714 2.591467 15 H 2.978087 3.668673 3.461465 4.398378 3.347733 16 H 3.439395 4.308654 3.848957 4.919553 3.312406 6 7 8 9 10 6 H 0.000000 7 H 1.771087 0.000000 8 C 3.042842 3.905726 0.000000 9 H 2.857446 4.166462 1.110929 0.000000 10 H 4.146359 4.948957 1.105888 1.770356 0.000000 11 C 2.180608 2.176871 2.598168 3.051169 3.511610 12 H 2.410284 2.576762 3.368915 3.563265 4.266608 13 H 3.063971 2.393119 3.299662 3.974614 4.058514 14 C 2.999021 3.519713 1.540594 2.178763 2.176392 15 H 3.965948 4.134728 2.164814 3.048782 2.363960 16 H 3.432934 4.223287 2.167402 2.373361 2.612144 11 12 13 14 15 11 C 0.000000 12 H 1.104793 0.000000 13 H 1.107693 1.767351 0.000000 14 C 1.541268 2.177783 2.167490 0.000000 15 H 2.166565 2.848218 2.252506 1.107242 0.000000 16 H 2.178043 2.285691 2.900046 1.106354 1.765985 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 -0.576464 1.342588 -0.175824 2 1 0 -1.110576 2.222672 -0.517161 3 6 0 0.758076 1.254178 -0.162252 4 1 0 1.411695 2.055190 -0.489336 5 6 0 1.415346 -0.002818 0.326166 6 1 0 1.409648 -0.002129 1.436960 7 1 0 2.479799 -0.038914 0.026226 8 6 0 -1.408992 0.191581 0.307076 9 1 0 -1.439001 0.221054 1.417208 10 1 0 -2.457684 0.293351 -0.028896 11 6 0 0.688964 -1.256676 -0.194535 12 1 0 1.025535 -2.135819 0.383732 13 1 0 1.007625 -1.437781 -1.239829 14 6 0 -0.849202 -1.167331 -0.154903 15 1 0 -1.243081 -1.385660 -1.166425 16 1 0 -1.250336 -1.961094 0.503163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6111669 4.5964364 2.5785169 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 146.4524121708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000003 -0.000024 -0.004647 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178302408895E-02 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 -0.000095977 0.000015283 -0.000066969 2 1 0.000002645 -0.000002976 0.000016143 3 6 0.000005937 -0.000020503 0.000091818 4 1 -0.000024976 -0.000042341 -0.000041102 5 6 0.000349589 -0.000206264 -0.000023346 6 1 -0.000069753 -0.000023167 -0.000101585 7 1 -0.000199842 0.000027605 0.000074739 8 6 0.000399377 0.000053810 -0.000146529 9 1 -0.000030847 -0.000060346 0.000104255 10 1 -0.000142405 -0.000064581 -0.000044473 11 6 -0.000597506 0.000648216 -0.000146374 12 1 0.000109737 -0.000286349 0.000151288 13 1 0.000022361 -0.000047778 -0.000009479 14 6 0.000108440 -0.000181081 0.000350236 15 1 0.000050332 0.000023389 -0.000141593 16 1 0.000112888 0.000167083 -0.000067030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648216 RMS 0.000184514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409482 RMS 0.000081610 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 1 2 3 4 5 6 7 DE= 1.06D-06 DEPred=-1.66D-06 R=-6.38D-01 Trust test=-6.38D-01 RLast= 3.83D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 1 0 Eigenvalues --- -0.02254 0.00019 0.00684 0.01343 0.01454 Eigenvalues --- 0.02117 0.02868 0.03094 0.04013 0.04330 Eigenvalues --- 0.05083 0.05665 0.05704 0.06126 0.08093 Eigenvalues --- 0.08746 0.09174 0.09475 0.09715 0.10602 Eigenvalues --- 0.11814 0.12557 0.15993 0.16182 0.20178 Eigenvalues --- 0.20976 0.21922 0.26741 0.28152 0.29311 Eigenvalues --- 0.30902 0.31619 0.32483 0.32650 0.32800 Eigenvalues --- 0.32910 0.33017 0.33098 0.35334 0.35471 Eigenvalues --- 0.37972 0.57887 Use linear search instead of GDIIS. RFO step: Lambda=-2.25392713D-02 EMin=-2.25391730D-02 I= 1 Eig= -2.25D-02 Dot1= 1.78D-05 I= 1 Stepn= 3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.78D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -4.54D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04294404 RMS(Int)= 0.00122985 Iteration 2 RMS(Cart)= 0.00131829 RMS(Int)= 0.00063607 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00063607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 -0.00001 0.00000 0.00243 0.00243 2.05201 R2 2.52757 0.00001 0.00000 -0.01347 -0.01327 2.51430 R3 2.83529 -0.00006 0.00000 -0.06368 -0.06325 2.77204 R4 2.04913 -0.00003 0.00000 -0.01941 -0.01941 2.02972 R5 2.83496 -0.00001 0.00000 0.02404 0.02381 2.85877 R6 2.09912 -0.00010 0.00000 0.01560 0.01560 2.11472 R7 2.09097 -0.00021 0.00000 -0.04789 -0.04789 2.04307 R8 2.90976 -0.00018 0.00000 0.03752 0.03727 2.94703 R9 2.09935 0.00010 0.00000 0.00476 0.00476 2.10411 R10 2.08983 0.00015 0.00000 0.03269 0.03269 2.12251 R11 2.91130 -0.00018 0.00000 0.03112 0.03124 2.94254 R12 2.08776 0.00034 0.00000 0.13585 0.13585 2.22361 R13 2.09324 0.00002 0.00000 0.08032 0.08032 2.17356 R14 2.91257 -0.00041 0.00000 0.10801 0.10780 3.02038 R15 2.09238 0.00011 0.00000 0.06684 0.06684 2.15923 R16 2.09071 -0.00020 0.00000 0.02037 0.02037 2.11108 A1 2.15099 0.00004 0.00000 0.02684 0.02671 2.17770 A2 2.03816 0.00004 0.00000 -0.00978 -0.00992 2.02824 A3 2.09401 -0.00008 0.00000 -0.01668 -0.01763 2.07638 A4 2.15261 -0.00001 0.00000 -0.03049 -0.03148 2.12113 A5 2.08958 0.00000 0.00000 0.02828 0.02518 2.11476 A6 2.04099 0.00001 0.00000 0.00208 0.00092 2.04191 A7 1.89948 0.00003 0.00000 0.03905 0.03899 1.93847 A8 1.93966 0.00000 0.00000 -0.03170 -0.03142 1.90824 A9 1.94499 -0.00008 0.00000 -0.04232 -0.04273 1.90226 A10 1.85045 0.00001 0.00000 -0.00050 -0.00047 1.84998 A11 1.91373 -0.00003 0.00000 0.02622 0.02669 1.94041 A12 1.91303 0.00008 0.00000 0.01253 0.01095 1.92398 A13 1.89258 0.00005 0.00000 -0.01989 -0.01981 1.87277 A14 1.93671 0.00002 0.00000 -0.00131 -0.00103 1.93568 A15 1.95902 0.00003 0.00000 0.04341 0.04290 2.00192 A16 1.84994 0.00000 0.00000 0.00105 0.00081 1.85074 A17 1.91014 -0.00005 0.00000 -0.01306 -0.01235 1.89779 A18 1.91202 -0.00006 0.00000 -0.01301 -0.01355 1.89847 A19 1.90421 -0.00004 0.00000 -0.01717 -0.01729 1.88693 A20 1.89288 -0.00001 0.00000 -0.02064 -0.01998 1.87290 A21 1.99862 0.00013 0.00000 -0.02123 -0.02117 1.97746 A22 1.85062 0.00000 0.00000 -0.01572 -0.01694 1.83368 A23 1.91421 -0.00007 0.00000 0.03222 0.03246 1.94667 A24 1.89742 -0.00002 0.00000 0.04238 0.04148 1.93890 A25 2.00586 0.00000 0.00000 -0.03386 -0.03398 1.97189 A26 1.89507 0.00001 0.00000 0.00942 0.00880 1.90387 A27 1.89942 0.00002 0.00000 0.00138 0.00177 1.90119 A28 1.89662 -0.00004 0.00000 -0.00475 -0.00506 1.89157 A29 1.91298 -0.00003 0.00000 0.01605 0.01619 1.92917 A30 1.84724 0.00004 0.00000 0.01568 0.01561 1.86285 D1 0.00207 -0.00002 0.00000 0.05888 0.05838 0.06046 D2 -3.14102 0.00001 0.00000 -0.05508 -0.05478 3.08739 D3 -3.13114 -0.00003 0.00000 0.00430 0.00339 -3.12775 D4 0.00896 0.00000 0.00000 -0.10966 -0.10978 -0.10082 D5 -1.73348 -0.00001 0.00000 -0.01544 -0.01550 -1.74898 D6 0.29154 0.00003 0.00000 -0.02662 -0.02657 0.26497 D7 2.43740 -0.00001 0.00000 -0.01316 -0.01335 2.42405 D8 1.40026 -0.00001 0.00000 0.03587 0.03503 1.43529 D9 -2.85790 0.00004 0.00000 0.02469 0.02396 -2.83395 D10 -0.71205 0.00000 0.00000 0.03815 0.03718 -0.67487 D11 -1.38100 0.00002 0.00000 0.08095 0.08193 -1.29907 D12 2.87077 -0.00001 0.00000 0.07624 0.07790 2.94867 D13 0.73151 -0.00005 0.00000 0.11273 0.11302 0.84453 D14 1.75919 0.00005 0.00000 -0.02587 -0.02632 1.73287 D15 -0.27222 0.00002 0.00000 -0.03058 -0.03036 -0.30258 D16 -2.41148 -0.00002 0.00000 0.00590 0.00476 -2.40672 D17 -2.88617 0.00000 0.00000 -0.05949 -0.05867 -2.94484 D18 1.38869 0.00003 0.00000 -0.02067 -0.01996 1.36873 D19 -0.73354 -0.00002 0.00000 -0.04572 -0.04443 -0.77797 D20 -0.78200 -0.00003 0.00000 -0.02041 -0.02041 -0.80241 D21 -2.79032 0.00000 0.00000 0.01842 0.01830 -2.77202 D22 1.37063 -0.00006 0.00000 -0.00663 -0.00617 1.36446 D23 1.24254 0.00000 0.00000 0.00111 0.00137 1.24390 D24 -0.76579 0.00003 0.00000 0.03993 0.04008 -0.72571 D25 -2.88802 -0.00003 0.00000 0.01488 0.01560 -2.87242 D26 0.63224 0.00001 0.00000 -0.00196 -0.00247 0.62977 D27 -1.49552 0.00006 0.00000 0.02028 0.02034 -1.47518 D28 2.78470 0.00000 0.00000 -0.00396 -0.00391 2.78079 D29 -1.46993 -0.00004 0.00000 0.00381 0.00335 -1.46658 D30 2.68550 0.00001 0.00000 0.02605 0.02616 2.71166 D31 0.68253 -0.00005 0.00000 0.00181 0.00191 0.68444 D32 2.79195 0.00002 0.00000 0.01726 0.01661 2.80855 D33 0.66419 0.00007 0.00000 0.03951 0.03942 0.70361 D34 -1.33877 0.00000 0.00000 0.01526 0.01517 -1.32361 D35 0.06911 0.00005 0.00000 0.03247 0.03298 0.10209 D36 2.19602 0.00003 0.00000 0.01785 0.01801 2.21403 D37 -2.07611 0.00004 0.00000 0.04261 0.04274 -2.03337 D38 2.21635 0.00004 0.00000 0.01954 0.01969 2.23604 D39 -1.93992 0.00002 0.00000 0.00492 0.00472 -1.93520 D40 0.07114 0.00003 0.00000 0.02968 0.02945 0.10059 D41 -2.05064 -0.00001 0.00000 0.04201 0.04289 -2.00775 D42 0.07628 -0.00003 0.00000 0.02740 0.02792 0.10419 D43 2.08733 -0.00002 0.00000 0.05215 0.05265 2.13998 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.154450 0.001800 NO RMS Displacement 0.042845 0.001200 NO Predicted change in Energy=-1.599076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672492 1.310226 -0.163234 2 1 0 -1.276370 2.148740 -0.496936 3 6 0 0.657076 1.272115 -0.195789 4 1 0 1.235607 2.118510 -0.516049 5 6 0 1.420091 0.087679 0.355100 6 1 0 1.415936 0.091718 1.474147 7 1 0 2.457735 0.162045 0.060742 8 6 0 -1.405988 0.127559 0.300526 9 1 0 -1.412642 0.157405 1.413555 10 1 0 -2.482216 0.173170 -0.017590 11 6 0 0.793032 -1.225386 -0.205878 12 1 0 1.246747 -2.131832 0.391685 13 1 0 1.176623 -1.355081 -1.282444 14 6 0 -0.804598 -1.233005 -0.159729 15 1 0 -1.194047 -1.478964 -1.205388 16 1 0 -1.173150 -2.040251 0.518884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085878 0.000000 3 C 1.330512 2.144148 0.000000 4 H 2.102057 2.512231 1.074081 0.000000 5 C 2.478345 3.499263 1.512798 2.217478 0.000000 6 H 2.920156 3.919824 2.181259 2.846275 1.119063 7 H 3.341677 4.266322 2.130830 2.377822 1.081148 8 C 1.466898 2.176677 2.410927 3.407155 2.826887 9 H 2.088798 2.762962 2.848911 3.818707 3.024825 10 H 2.142244 2.363624 3.330854 4.225520 3.920996 11 C 2.928977 3.968862 2.501218 3.387287 1.559499 12 H 3.979846 5.047679 3.504239 4.346207 2.226571 13 H 3.431577 4.348673 2.890139 3.557622 2.195992 14 C 2.546662 3.431104 2.900588 3.939803 2.637896 15 H 3.022860 3.697150 3.466176 4.395478 3.423917 16 H 3.455667 4.311635 3.851266 4.916146 3.358543 6 7 8 9 10 6 H 0.000000 7 H 1.757272 0.000000 8 C 3.056456 3.871310 0.000000 9 H 2.829989 4.099993 1.113449 0.000000 10 H 4.174626 4.940584 1.123185 1.786732 0.000000 11 C 2.223793 2.183412 2.631082 3.065888 3.566322 12 H 2.478815 2.614936 3.485707 3.654746 4.402919 13 H 3.122385 2.397304 3.372520 4.032408 4.162032 14 C 3.058629 3.554939 1.557125 2.185905 2.193612 15 H 4.056964 4.198989 2.212150 3.095860 2.408275 16 H 3.487289 4.271221 2.191185 2.384845 2.626916 11 12 13 14 15 11 C 0.000000 12 H 1.176684 0.000000 13 H 1.150198 1.846880 0.000000 14 C 1.598314 2.306504 2.280488 0.000000 15 H 2.238705 2.989038 2.375155 1.142614 0.000000 16 H 2.248367 2.424967 3.039025 1.117136 1.813448 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 -1.098392 0.983115 -0.162688 2 1 0 -1.964520 1.546803 -0.496169 3 6 0 0.155855 1.425376 -0.201831 4 1 0 0.390282 2.421564 -0.527871 5 6 0 1.295606 0.597190 0.349200 6 1 0 1.294191 0.605030 1.468234 7 1 0 2.236097 1.038156 0.049354 8 6 0 -1.356021 -0.381855 0.308771 9 1 0 -1.369067 -0.350861 1.421711 10 1 0 -2.377793 -0.727785 -0.004057 11 6 0 1.180592 -0.856291 -0.204157 12 1 0 1.931945 -1.536039 0.394170 13 1 0 1.581395 -0.844765 -1.282202 14 6 0 -0.307303 -1.437525 -0.149912 15 1 0 -0.585940 -1.812246 -1.192751 16 1 0 -0.358613 -2.319912 0.533282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935462 4.4858282 2.5554167 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 145.7015657907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976805 0.002768 -0.002110 -0.214101 Ang= 24.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880342762599E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0004 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 0.001074668 0.006497680 -0.012454582 2 1 0.002354161 0.002022090 -0.000616417 3 6 0.011467500 0.002845487 0.013918337 4 1 0.005907478 0.002854918 -0.003659065 5 6 -0.020390838 -0.007324489 -0.008583512 6 1 -0.003476942 0.000138751 -0.007270984 7 1 0.011988815 -0.001937862 -0.002229317 8 6 -0.018165252 -0.027017502 0.005763604 9 1 -0.001731537 -0.002494691 0.000695187 10 1 0.006687257 -0.001764875 0.002391342 11 6 -0.003260377 -0.014308367 0.006096967 12 1 -0.017988903 0.025953970 -0.017254689 13 1 -0.012787275 0.001697782 0.021343206 14 6 0.024773451 0.002015887 -0.010136383 15 1 0.008032854 0.004481996 0.017943054 16 1 0.005514940 0.006339224 -0.005946749 ------------------------------------------------------------------- Cartesian Forces: Max 0.027017502 RMS 0.011103363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037423523 RMS 0.008067543 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 ITU= 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99754. Iteration 1 RMS(Cart)= 0.04280717 RMS(Int)= 0.00100829 Iteration 2 RMS(Cart)= 0.00125068 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05201 0.00044 -0.00238 0.00000 -0.00238 2.04963 R2 2.51430 0.00864 0.01324 0.00000 0.01324 2.52755 R3 2.77204 0.02208 0.06318 0.00000 0.06318 2.83521 R4 2.02972 0.00652 0.01939 0.00000 0.01939 2.04911 R5 2.85877 -0.00808 -0.02380 0.00000 -0.02380 2.83498 R6 2.11472 -0.00726 -0.01564 0.00000 -0.01564 2.09909 R7 2.04307 0.01198 0.04785 0.00000 0.04785 2.09093 R8 2.94703 -0.01451 -0.03734 0.00000 -0.03734 2.90969 R9 2.10411 0.00064 -0.00471 0.00000 -0.00471 2.09941 R10 2.12251 -0.00716 -0.03262 0.00000 -0.03262 2.08989 R11 2.94254 -0.01336 -0.03111 0.00000 -0.03111 2.91143 R12 2.22361 -0.03569 -0.13577 0.00000 -0.13577 2.08784 R13 2.17356 -0.02443 -0.08023 0.00000 -0.08023 2.09333 R14 3.02038 -0.03742 -0.10773 0.00000 -0.10773 2.91265 R15 2.15923 -0.02012 -0.06681 0.00000 -0.06681 2.09242 R16 2.11108 -0.01001 -0.02031 0.00000 -0.02031 2.09077 A1 2.17770 -0.00203 -0.02685 0.00000 -0.02685 2.15085 A2 2.02824 0.00454 0.00965 0.00000 0.00965 2.03789 A3 2.07638 -0.00253 0.01803 0.00000 0.01803 2.09441 A4 2.12113 0.00656 0.03144 0.00000 0.03144 2.15257 A5 2.11476 -0.00695 -0.02521 0.00000 -0.02520 2.08956 A6 2.04191 0.00083 -0.00086 0.00000 -0.00086 2.04106 A7 1.93847 -0.00003 -0.03864 0.00000 -0.03864 1.89983 A8 1.90824 -0.00088 0.03150 0.00000 0.03150 1.93974 A9 1.90226 0.00330 0.04193 0.00000 0.04194 1.94419 A10 1.84998 0.00135 0.00053 0.00000 0.00053 1.85051 A11 1.94041 -0.00365 -0.02646 0.00000 -0.02646 1.91395 A12 1.92398 -0.00017 -0.01083 0.00000 -0.01082 1.91316 A13 1.87277 0.00422 0.01940 0.00000 0.01940 1.89217 A14 1.93568 0.00332 0.00078 0.00000 0.00078 1.93646 A15 2.00192 -0.00754 -0.04184 0.00000 -0.04184 1.96009 A16 1.85074 -0.00135 -0.00089 0.00000 -0.00089 1.84985 A17 1.89779 -0.00073 0.01215 0.00000 0.01214 1.90994 A18 1.89847 0.00241 0.01337 0.00000 0.01337 1.91183 A19 1.88693 0.00190 0.01751 0.00000 0.01752 1.90444 A20 1.87290 -0.00162 0.01990 0.00000 0.01990 1.89280 A21 1.97746 0.00770 0.02079 0.00000 0.02079 1.99825 A22 1.83368 0.00246 0.01702 0.00000 0.01702 1.85071 A23 1.94667 -0.00792 -0.03245 0.00000 -0.03245 1.91422 A24 1.93890 -0.00261 -0.04133 0.00000 -0.04133 1.89757 A25 1.97189 0.00727 0.03433 0.00000 0.03433 2.00621 A26 1.90387 0.00021 -0.00868 0.00000 -0.00868 1.89519 A27 1.90119 -0.00274 -0.00200 0.00000 -0.00200 1.89920 A28 1.89157 -0.00300 0.00493 0.00000 0.00494 1.89650 A29 1.92917 -0.00352 -0.01626 0.00000 -0.01626 1.91291 A30 1.86285 0.00154 -0.01569 0.00000 -0.01569 1.84716 D1 0.06046 -0.00105 -0.05833 0.00000 -0.05833 0.00213 D2 3.08739 0.00376 0.05536 0.00000 0.05536 -3.14043 D3 -3.12775 -0.00120 -0.00269 0.00000 -0.00269 -3.13044 D4 -0.10082 0.00361 0.11100 0.00000 0.11101 0.01019 D5 -1.74898 -0.00063 0.01822 0.00000 0.01822 -1.73076 D6 0.26497 0.00191 0.02881 0.00000 0.02881 0.29378 D7 2.42405 0.00206 0.01593 0.00000 0.01593 2.43998 D8 1.43529 -0.00034 -0.03291 0.00000 -0.03291 1.40238 D9 -2.83395 0.00221 -0.02232 0.00000 -0.02232 -2.85627 D10 -0.67487 0.00235 -0.03520 0.00000 -0.03520 -0.71007 D11 -1.29907 -0.00327 -0.08169 0.00000 -0.08170 -1.38076 D12 2.94867 -0.00435 -0.07799 0.00000 -0.07799 2.87068 D13 0.84453 -0.00562 -0.11277 0.00000 -0.11277 0.73175 D14 1.73287 0.00173 0.02705 0.00000 0.02705 1.75992 D15 -0.30258 0.00064 0.03076 0.00000 0.03076 -0.27182 D16 -2.40672 -0.00063 -0.00402 0.00000 -0.00402 -2.41074 D17 -2.94484 0.00032 0.05328 0.00000 0.05328 -2.89156 D18 1.36873 -0.00264 0.01438 0.00000 0.01438 1.38311 D19 -0.77797 -0.00318 0.03897 0.00000 0.03896 -0.73901 D20 -0.80241 0.00013 0.01509 0.00000 0.01509 -0.78732 D21 -2.77202 -0.00283 -0.02381 0.00000 -0.02381 -2.79583 D22 1.36446 -0.00337 0.00078 0.00000 0.00077 1.36523 D23 1.24390 -0.00055 -0.00641 0.00000 -0.00641 1.23749 D24 -0.72571 -0.00351 -0.04531 0.00000 -0.04531 -0.77102 D25 -2.87242 -0.00405 -0.02072 0.00000 -0.02073 -2.89314 D26 0.62977 0.00035 -0.00467 0.00000 -0.00467 0.62510 D27 -1.47518 -0.00073 -0.02765 0.00000 -0.02765 -1.50283 D28 2.78079 -0.00117 -0.00325 0.00000 -0.00325 2.77755 D29 -1.46658 0.00044 -0.01052 0.00000 -0.01052 -1.47711 D30 2.71166 -0.00065 -0.03351 0.00000 -0.03351 2.67815 D31 0.68444 -0.00108 -0.00911 0.00000 -0.00911 0.67534 D32 2.80855 0.00114 -0.02346 0.00000 -0.02345 2.78510 D33 0.70361 0.00006 -0.04644 0.00000 -0.04644 0.65717 D34 -1.32361 -0.00038 -0.02204 0.00000 -0.02204 -1.34564 D35 0.10209 -0.00313 -0.02429 0.00000 -0.02429 0.07780 D36 2.21403 -0.00029 -0.00901 0.00000 -0.00901 2.20502 D37 -2.03337 -0.00215 -0.03395 0.00000 -0.03395 -2.06732 D38 2.23604 -0.00096 -0.01095 0.00000 -0.01096 2.22509 D39 -1.93520 0.00189 0.00432 0.00000 0.00432 -1.93088 D40 0.10059 0.00002 -0.02062 0.00000 -0.02062 0.07997 D41 -2.00775 -0.00456 -0.03396 0.00000 -0.03396 -2.04171 D42 0.10419 -0.00171 -0.01868 0.00000 -0.01868 0.08551 D43 2.13998 -0.00358 -0.04362 0.00000 -0.04362 2.09636 Item Value Threshold Converged? Maximum Force 0.037424 0.000450 NO RMS Force 0.008068 0.000300 NO Maximum Displacement 0.149487 0.001800 NO RMS Displacement 0.043007 0.001200 NO Predicted change in Energy=-2.680296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663510 1.301353 -0.175902 2 1 0 -1.254290 2.144461 -0.517292 3 6 0 0.673925 1.301606 -0.160771 4 1 0 1.273341 2.144481 -0.486438 5 6 0 1.412492 0.090257 0.326842 6 1 0 1.405446 0.088570 1.437607 7 1 0 2.477320 0.125083 0.028167 8 6 0 -1.418966 0.097924 0.305800 9 1 0 -1.453984 0.126730 1.415831 10 1 0 -2.471199 0.129809 -0.033098 11 6 0 0.770801 -1.207564 -0.197271 12 1 0 1.167704 -2.064588 0.376003 13 1 0 1.097518 -1.362154 -1.244388 14 6 0 -0.769787 -1.222011 -0.152437 15 1 0 -1.151280 -1.471236 -1.161584 16 1 0 -1.114185 -2.038072 0.510534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084619 0.000000 3 C 1.337520 2.134367 0.000000 4 H 2.135109 2.527819 1.084342 0.000000 5 C 2.455462 3.470453 1.500205 2.213736 0.000000 6 H 2.890473 3.888767 2.135741 2.818896 1.110788 7 H 3.360070 4.277888 2.161513 2.406731 1.106471 8 C 1.500330 2.211992 2.459010 3.473407 2.831547 9 H 2.130306 2.801443 2.897241 3.889506 3.066580 10 H 2.158853 2.402943 3.358751 4.276214 3.900536 11 C 2.890047 3.929310 2.511305 3.401819 1.539741 12 H 3.871369 4.937623 3.444300 4.297816 2.169261 13 H 3.367069 4.284392 2.906764 3.591920 2.162746 14 C 2.525710 3.420672 2.907406 3.952113 2.591157 15 H 2.982740 3.674096 3.467225 4.405453 3.350612 16 H 3.438904 4.309250 3.847263 4.918128 3.308719 6 7 8 9 10 6 H 0.000000 7 H 1.771093 0.000000 8 C 3.042758 3.906260 0.000000 9 H 2.859767 4.169025 1.110957 0.000000 10 H 4.146450 4.948901 1.105921 1.770348 0.000000 11 C 2.180726 2.176920 2.598550 3.054849 3.510852 12 H 2.412387 2.575022 3.372277 3.571605 4.269000 13 H 3.064721 2.394812 3.296605 3.975388 4.053260 14 C 2.996247 3.520083 1.540664 2.178691 2.176342 15 H 3.965556 4.138899 2.164979 3.047654 2.361993 16 H 3.424997 4.220287 2.167323 2.370947 2.614714 11 12 13 14 15 11 C 0.000000 12 H 1.104837 0.000000 13 H 1.107744 1.767486 0.000000 14 C 1.541307 2.177856 2.167677 0.000000 15 H 2.166522 2.844983 2.252965 1.107262 0.000000 16 H 2.178050 2.286005 2.903145 1.106389 1.765973 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 -0.565762 1.346888 -0.176455 2 1 0 -1.092671 2.231188 -0.518184 3 6 0 0.768042 1.248443 -0.161142 4 1 0 1.428065 2.044680 -0.486987 5 6 0 1.415144 -0.013954 0.326943 6 1 0 1.407867 -0.014765 1.437707 7 1 0 2.479672 -0.057901 0.028401 8 6 0 -1.408025 0.202646 0.305514 9 1 0 -1.440946 0.234308 1.415532 10 1 0 -2.454997 0.311991 -0.033536 11 6 0 0.679483 -1.261046 -0.196859 12 1 0 1.011992 -2.144842 0.376732 13 1 0 0.994019 -1.439656 -1.243884 14 6 0 -0.857975 -1.161744 -0.152230 15 1 0 -1.256707 -1.382454 -1.161352 16 1 0 -1.261733 -1.949953 0.510946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116420 4.5956438 2.5781900 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 146.4499804404 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000007 -0.000856 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975988 -0.002752 0.002119 0.217797 Ang= -25.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178415343311E-02 A.U. after 5 cycles NFock= 4 Conv=0.44D-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 -0.000096570 0.000022747 -0.000064668 2 1 0.000004972 -0.000001255 0.000014724 3 6 0.000017226 -0.000024878 0.000086312 4 1 -0.000020204 -0.000039981 -0.000042804 5 6 0.000334645 -0.000215661 -0.000021693 6 1 -0.000075003 -0.000023499 -0.000107743 7 1 -0.000193977 0.000026692 0.000074098 8 6 0.000391409 0.000031629 -0.000149298 9 1 -0.000033121 -0.000062589 0.000104685 10 1 -0.000138597 -0.000067418 -0.000041673 11 6 -0.000615649 0.000642827 -0.000140880 12 1 0.000096621 -0.000265751 0.000130045 13 1 0.000011515 -0.000044059 0.000012174 14 6 0.000139140 -0.000182609 0.000345342 15 1 0.000059134 0.000026575 -0.000125996 16 1 0.000118460 0.000177232 -0.000072627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642827 RMS 0.000183653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455376 RMS 0.000084038 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00011 0.00598 0.01232 0.01315 0.01674 Eigenvalues --- 0.02529 0.02894 0.03505 0.03751 0.04479 Eigenvalues --- 0.05072 0.05673 0.05783 0.07653 0.08575 Eigenvalues --- 0.08734 0.09146 0.09284 0.10065 0.11808 Eigenvalues --- 0.12500 0.15977 0.16031 0.17731 0.20627 Eigenvalues --- 0.21736 0.23234 0.27171 0.28230 0.29863 Eigenvalues --- 0.31628 0.32238 0.32477 0.32655 0.32903 Eigenvalues --- 0.32943 0.33010 0.33698 0.35369 0.35635 Eigenvalues --- 0.38655 0.58640 RFO step: Lambda=-1.18215884D-04 EMin=-1.10646094D-04 I= 1 Eig= -1.11D-04 Dot1= -1.08D-05 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.08D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 3.48D-07. Quartic linear search produced a step of -0.00105. Iteration 1 RMS(Cart)= 0.03642446 RMS(Int)= 0.00076992 Iteration 2 RMS(Cart)= 0.00093362 RMS(Int)= 0.00020369 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04963 -0.00001 0.00000 0.00056 0.00056 2.05019 R2 2.52755 0.00001 0.00000 -0.00023 -0.00004 2.52751 R3 2.83521 -0.00005 0.00000 -0.00024 -0.00016 2.83505 R4 2.04911 -0.00003 0.00000 0.00000 0.00000 2.04911 R5 2.83498 -0.00002 0.00000 -0.00025 -0.00014 2.83484 R6 2.09909 -0.00011 0.00000 -0.00036 -0.00036 2.09872 R7 2.09093 -0.00021 0.00000 0.00024 0.00024 2.09116 R8 2.90969 -0.00019 0.00000 -0.00108 -0.00111 2.90858 R9 2.09941 0.00010 0.00000 0.00030 0.00030 2.09971 R10 2.08989 0.00014 0.00000 0.00012 0.00012 2.09001 R11 2.91143 -0.00019 0.00000 0.00106 0.00093 2.91237 R12 2.08784 0.00031 0.00000 -0.00099 -0.00099 2.08685 R13 2.09333 0.00000 0.00000 0.00011 0.00011 2.09344 R14 2.91265 -0.00046 0.00000 -0.00013 -0.00032 2.91233 R15 2.09242 0.00009 0.00000 -0.00048 -0.00048 2.09194 R16 2.09077 -0.00021 0.00000 0.00070 0.00070 2.09147 A1 2.15085 0.00004 0.00000 -0.00157 -0.00148 2.14937 A2 2.03789 0.00004 0.00000 -0.00248 -0.00238 2.03551 A3 2.09441 -0.00009 0.00000 0.00401 0.00381 2.09822 A4 2.15257 0.00000 0.00000 0.00015 0.00024 2.15281 A5 2.08956 -0.00001 0.00000 -0.00091 -0.00109 2.08847 A6 2.04106 0.00001 0.00000 0.00076 0.00084 2.04190 A7 1.89983 0.00003 0.00000 0.00348 0.00357 1.90340 A8 1.93974 0.00000 0.00000 0.00087 0.00103 1.94077 A9 1.94419 -0.00008 0.00000 -0.00775 -0.00816 1.93604 A10 1.85051 0.00001 0.00000 0.00062 0.00056 1.85108 A11 1.91395 -0.00004 0.00000 0.00239 0.00245 1.91640 A12 1.91316 0.00008 0.00000 0.00089 0.00106 1.91422 A13 1.89217 0.00005 0.00000 -0.00431 -0.00414 1.88803 A14 1.93646 0.00002 0.00000 -0.00231 -0.00214 1.93432 A15 1.96009 0.00003 0.00000 0.00997 0.00939 1.96948 A16 1.84985 0.00000 0.00000 -0.00077 -0.00086 1.84899 A17 1.90994 -0.00005 0.00000 -0.00192 -0.00183 1.90810 A18 1.91183 -0.00005 0.00000 -0.00135 -0.00110 1.91073 A19 1.90444 -0.00004 0.00000 0.00278 0.00305 1.90749 A20 1.89280 -0.00001 0.00000 -0.00082 -0.00055 1.89225 A21 1.99825 0.00014 0.00000 -0.00410 -0.00498 1.99327 A22 1.85071 0.00000 0.00000 0.00122 0.00109 1.85180 A23 1.91422 -0.00008 0.00000 0.00020 0.00051 1.91473 A24 1.89757 -0.00002 0.00000 0.00108 0.00130 1.89887 A25 2.00621 0.00000 0.00000 0.00365 0.00266 2.00887 A26 1.89519 0.00001 0.00000 0.00122 0.00152 1.89670 A27 1.89920 0.00002 0.00000 -0.00239 -0.00208 1.89712 A28 1.89650 -0.00005 0.00000 -0.00097 -0.00068 1.89582 A29 1.91291 -0.00003 0.00000 -0.00070 -0.00039 1.91252 A30 1.84716 0.00005 0.00000 -0.00117 -0.00131 1.84584 D1 0.00213 -0.00002 0.00000 0.00197 0.00199 0.00412 D2 -3.14043 0.00001 0.00000 0.00492 0.00501 -3.13542 D3 -3.13044 -0.00003 0.00000 0.00733 0.00726 -3.12318 D4 0.01019 0.00000 0.00000 0.01027 0.01028 0.02047 D5 -1.73076 -0.00001 0.00000 0.02614 0.02609 -1.70467 D6 0.29378 0.00003 0.00000 0.02138 0.02145 0.31523 D7 2.43998 0.00000 0.00000 0.02514 0.02525 2.46523 D8 1.40238 0.00000 0.00000 0.02113 0.02115 1.42354 D9 -2.85627 0.00004 0.00000 0.01637 0.01652 -2.83975 D10 -0.71007 0.00001 0.00000 0.02012 0.02031 -0.68975 D11 -1.38076 0.00002 0.00000 0.00396 0.00395 -1.37681 D12 2.87068 -0.00001 0.00000 0.00061 0.00052 2.87119 D13 0.73175 -0.00006 0.00000 0.00434 0.00419 0.73594 D14 1.75992 0.00005 0.00000 0.00672 0.00678 1.76670 D15 -0.27182 0.00002 0.00000 0.00337 0.00334 -0.26848 D16 -2.41074 -0.00002 0.00000 0.00710 0.00701 -2.40373 D17 -2.89156 0.00000 0.00000 -0.05385 -0.05371 -2.94527 D18 1.38311 0.00003 0.00000 -0.05633 -0.05632 1.32679 D19 -0.73901 -0.00003 0.00000 -0.05436 -0.05425 -0.79326 D20 -0.78732 -0.00003 0.00000 -0.05290 -0.05288 -0.84020 D21 -2.79583 -0.00001 0.00000 -0.05538 -0.05549 -2.85132 D22 1.36523 -0.00006 0.00000 -0.05342 -0.05342 1.31181 D23 1.23749 0.00000 0.00000 -0.05028 -0.05019 1.18730 D24 -0.77102 0.00003 0.00000 -0.05275 -0.05280 -0.82382 D25 -2.89314 -0.00003 0.00000 -0.05079 -0.05073 -2.94387 D26 0.62510 0.00001 0.00000 -0.06933 -0.06938 0.55572 D27 -1.50283 0.00007 0.00000 -0.07150 -0.07147 -1.57430 D28 2.77755 -0.00001 0.00000 -0.06951 -0.06963 2.70792 D29 -1.47711 -0.00004 0.00000 -0.06907 -0.06901 -1.54611 D30 2.67815 0.00001 0.00000 -0.07124 -0.07110 2.60705 D31 0.67534 -0.00006 0.00000 -0.06925 -0.06926 0.60608 D32 2.78510 0.00002 0.00000 -0.06630 -0.06633 2.71877 D33 0.65717 0.00007 0.00000 -0.06847 -0.06842 0.58875 D34 -1.34564 0.00000 0.00000 -0.06648 -0.06658 -1.41222 D35 0.07780 0.00005 0.00000 0.08451 0.08450 0.16230 D36 2.20502 0.00003 0.00000 0.08787 0.08778 2.29280 D37 -2.06732 0.00004 0.00000 0.08556 0.08563 -1.98169 D38 2.22509 0.00004 0.00000 0.08536 0.08530 2.31039 D39 -1.93088 0.00002 0.00000 0.08872 0.08858 -1.84230 D40 0.07997 0.00003 0.00000 0.08641 0.08643 0.16640 D41 -2.04171 -0.00001 0.00000 0.08753 0.08761 -1.95410 D42 0.08551 -0.00004 0.00000 0.09089 0.09089 0.17640 D43 2.09636 -0.00002 0.00000 0.08859 0.08874 2.18510 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.137512 0.001800 NO RMS Displacement 0.036406 0.001200 NO Predicted change in Energy=-1.790708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656034 1.301468 -0.181727 2 1 0 -1.241135 2.147303 -0.527065 3 6 0 0.681085 1.301352 -0.149739 4 1 0 1.284876 2.146089 -0.462233 5 6 0 1.411931 0.084572 0.335755 6 1 0 1.388972 0.066701 1.445971 7 1 0 2.480990 0.120253 0.052220 8 6 0 -1.422726 0.101317 0.290028 9 1 0 -1.489844 0.146525 1.398195 10 1 0 -2.464982 0.130559 -0.078827 11 6 0 0.771018 -1.199803 -0.219767 12 1 0 1.192591 -2.074721 0.305878 13 1 0 1.066962 -1.307537 -1.281855 14 6 0 -0.767062 -1.229491 -0.127370 15 1 0 -1.174521 -1.532129 -1.111163 16 1 0 -1.080775 -2.017810 0.583302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084914 0.000000 3 C 1.337501 2.133761 0.000000 4 H 2.135229 2.526843 1.084342 0.000000 5 C 2.454608 3.469593 1.500130 2.214222 0.000000 6 H 2.890693 3.890918 2.138167 2.824170 1.110597 7 H 3.360197 4.277700 2.162277 2.408187 1.106596 8 C 1.500244 2.210582 2.461604 3.475356 2.835075 9 H 2.127272 2.787758 2.905625 3.893395 3.090779 10 H 2.157292 2.401245 3.357606 4.274436 3.899288 11 C 2.879979 3.917436 2.503750 3.393793 1.539153 12 H 3.879926 4.943916 3.444864 4.291124 2.170611 13 H 3.314499 4.222907 2.869999 3.556235 2.161859 14 C 2.533976 3.433255 2.915955 3.964483 2.586359 15 H 3.026871 3.726101 3.520827 4.472028 3.375948 16 H 3.432678 4.313559 3.828620 4.901786 3.270301 6 7 8 9 10 6 H 0.000000 7 H 1.771416 0.000000 8 C 3.040239 3.910999 0.000000 9 H 2.880319 4.192835 1.111117 0.000000 10 H 4.145124 4.947719 1.105987 1.769956 0.000000 11 C 2.181876 2.177276 2.601022 3.088995 3.501631 12 H 2.433941 2.557778 3.402246 3.650006 4.288251 13 H 3.071361 2.412015 3.264083 3.979224 3.998753 14 C 2.967153 3.521918 1.541158 2.177884 2.176011 15 H 3.958117 4.176912 2.166354 3.035487 2.344256 16 H 3.345001 4.188023 2.166481 2.348559 2.640062 11 12 13 14 15 11 C 0.000000 12 H 1.104313 0.000000 13 H 1.107801 1.767837 0.000000 14 C 1.541138 2.177695 2.168542 0.000000 15 H 2.165676 2.811695 2.259165 1.107006 0.000000 16 H 2.177887 2.290938 2.931906 1.106760 1.765188 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 -0.463317 1.382950 -0.182133 2 1 0 -0.920651 2.304126 -0.527560 3 6 0 0.859857 1.190244 -0.150732 4 1 0 1.578875 1.939094 -0.463837 5 6 0 1.408054 -0.118953 0.334937 6 1 0 1.383309 -0.132953 1.445170 7 1 0 2.470964 -0.237731 0.050917 8 6 0 -1.394652 0.305912 0.290450 9 1 0 -1.454011 0.360693 1.398627 10 1 0 -2.422009 0.484851 -0.077960 11 6 0 0.588546 -1.297805 -0.219778 12 1 0 0.879957 -2.224144 0.306038 13 1 0 0.865361 -1.447407 -1.281953 14 6 0 -0.937724 -1.105604 -0.126693 15 1 0 -1.385013 -1.346730 -1.110183 16 1 0 -1.361366 -1.840271 0.584439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6191790 4.5887857 2.5770872 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 146.4474279003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 -0.000062 0.000212 0.035671 Ang= -4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180262454896E-02 A.U. after 12 cycles NFock= 11 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 -0.000077104 0.000097954 -0.000099518 2 1 0.000016377 -0.000015113 0.000022835 3 6 -0.000034434 0.000077816 0.000214756 4 1 -0.000044814 -0.000083613 -0.000089192 5 6 0.000624221 -0.000272411 -0.000050981 6 1 -0.000111976 -0.000025956 -0.000177370 7 1 -0.000275764 0.000051473 0.000119722 8 6 0.000443732 0.000097426 -0.000220065 9 1 -0.000075840 -0.000092053 0.000167943 10 1 -0.000179440 -0.000082468 -0.000078257 11 6 -0.000868933 0.000813800 -0.000161774 12 1 0.000151375 -0.000417965 0.000181098 13 1 0.000028101 -0.000067860 -0.000027360 14 6 0.000152212 -0.000350981 0.000502878 15 1 0.000060448 0.000017767 -0.000204612 16 1 0.000191841 0.000252184 -0.000100104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868933 RMS 0.000261360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538120 RMS 0.000110423 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 9 10 ITU= 0 0 0 -1 0 0 0 0 1 0 Eigenvalues --- -0.00014 0.00527 0.01038 0.01320 0.01632 Eigenvalues --- 0.02391 0.02889 0.03354 0.03688 0.04485 Eigenvalues --- 0.05073 0.05642 0.05812 0.07539 0.08546 Eigenvalues --- 0.08674 0.09107 0.09247 0.10065 0.11808 Eigenvalues --- 0.12492 0.15951 0.16031 0.16892 0.20619 Eigenvalues --- 0.21748 0.22534 0.27148 0.28233 0.29825 Eigenvalues --- 0.31602 0.32252 0.32474 0.32609 0.32897 Eigenvalues --- 0.32940 0.33004 0.33541 0.35360 0.35606 Eigenvalues --- 0.38539 0.58285 Use linear search instead of GDIIS. RFO step: Lambda=-1.94891449D-04 EMin=-1.37980935D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06868091 RMS(Int)= 0.00273484 Iteration 2 RMS(Cart)= 0.00334233 RMS(Int)= 0.00080538 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00080537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05019 -0.00003 0.00000 -0.00004 -0.00004 2.05015 R2 2.52751 0.00001 0.00000 0.00266 0.00332 2.53084 R3 2.83505 0.00000 0.00000 0.00131 0.00161 2.83666 R4 2.04911 -0.00006 0.00000 -0.00115 -0.00115 2.04796 R5 2.83484 0.00006 0.00000 0.00459 0.00496 2.83980 R6 2.09872 -0.00017 0.00000 -0.00368 -0.00368 2.09504 R7 2.09116 -0.00030 0.00000 -0.00815 -0.00815 2.08301 R8 2.90858 -0.00013 0.00000 -0.00431 -0.00440 2.90418 R9 2.09971 0.00017 0.00000 0.00511 0.00511 2.10482 R10 2.09001 0.00019 0.00000 0.00628 0.00628 2.09629 R11 2.91237 -0.00014 0.00000 0.00208 0.00162 2.91399 R12 2.08685 0.00048 0.00000 0.01365 0.01365 2.10050 R13 2.09344 0.00004 0.00000 0.00153 0.00153 2.09497 R14 2.91233 -0.00054 0.00000 -0.01116 -0.01185 2.90048 R15 2.09194 0.00015 0.00000 0.00503 0.00503 2.09697 R16 2.09147 -0.00030 0.00000 -0.00701 -0.00701 2.08447 A1 2.14937 0.00005 0.00000 -0.00147 -0.00117 2.14820 A2 2.03551 0.00005 0.00000 -0.00218 -0.00189 2.03362 A3 2.09822 -0.00010 0.00000 0.00358 0.00298 2.10120 A4 2.15281 -0.00002 0.00000 -0.00152 -0.00138 2.15144 A5 2.08847 0.00001 0.00000 0.00036 -0.00038 2.08809 A6 2.04190 0.00001 0.00000 0.00110 0.00125 2.04315 A7 1.90340 0.00002 0.00000 0.00203 0.00223 1.90563 A8 1.94077 0.00000 0.00000 0.00419 0.00479 1.94556 A9 1.93604 -0.00009 0.00000 -0.02137 -0.02281 1.91322 A10 1.85108 0.00001 0.00000 0.00529 0.00508 1.85615 A11 1.91640 -0.00006 0.00000 -0.00275 -0.00281 1.91359 A12 1.91422 0.00013 0.00000 0.01372 0.01449 1.92871 A13 1.88803 0.00007 0.00000 -0.00044 0.00047 1.88850 A14 1.93432 0.00003 0.00000 0.00081 0.00138 1.93571 A15 1.96948 0.00005 0.00000 0.01972 0.01736 1.98683 A16 1.84899 0.00000 0.00000 -0.00670 -0.00707 1.84192 A17 1.90810 -0.00008 0.00000 -0.00782 -0.00765 1.90046 A18 1.91073 -0.00007 0.00000 -0.00732 -0.00629 1.90444 A19 1.90749 -0.00004 0.00000 0.00226 0.00331 1.91080 A20 1.89225 -0.00001 0.00000 0.00489 0.00596 1.89821 A21 1.99327 0.00018 0.00000 -0.00229 -0.00582 1.98745 A22 1.85180 0.00000 0.00000 -0.00913 -0.00965 1.84215 A23 1.91473 -0.00010 0.00000 -0.00451 -0.00334 1.91139 A24 1.89887 -0.00004 0.00000 0.00835 0.00930 1.90817 A25 2.00887 0.00000 0.00000 -0.00067 -0.00456 2.00431 A26 1.89670 0.00001 0.00000 0.00069 0.00177 1.89847 A27 1.89712 0.00004 0.00000 0.00141 0.00263 1.89975 A28 1.89582 -0.00007 0.00000 -0.00992 -0.00861 1.88721 A29 1.91252 -0.00004 0.00000 0.00071 0.00174 1.91425 A30 1.84584 0.00007 0.00000 0.00864 0.00807 1.85392 D1 0.00412 -0.00004 0.00000 -0.01281 -0.01274 -0.00861 D2 -3.13542 0.00004 0.00000 0.02004 0.02047 -3.11495 D3 -3.12318 -0.00006 0.00000 -0.00636 -0.00680 -3.12997 D4 0.02047 0.00001 0.00000 0.02648 0.02641 0.04688 D5 -1.70467 -0.00002 0.00000 0.04510 0.04496 -1.65971 D6 0.31523 0.00004 0.00000 0.03724 0.03749 0.35272 D7 2.46523 0.00000 0.00000 0.04268 0.04312 2.50834 D8 1.42354 0.00000 0.00000 0.03907 0.03940 1.46294 D9 -2.83975 0.00006 0.00000 0.03120 0.03193 -2.80781 D10 -0.68975 0.00002 0.00000 0.03665 0.03756 -0.65219 D11 -1.37681 0.00001 0.00000 0.01395 0.01372 -1.36309 D12 2.87119 -0.00002 0.00000 0.00382 0.00333 2.87452 D13 0.73594 -0.00011 0.00000 -0.00168 -0.00250 0.73344 D14 1.76670 0.00008 0.00000 0.04474 0.04491 1.81161 D15 -0.26848 0.00006 0.00000 0.03462 0.03451 -0.23397 D16 -2.40373 -0.00004 0.00000 0.02912 0.02868 -2.37505 D17 -2.94527 0.00003 0.00000 -0.09837 -0.09790 -3.04317 D18 1.32679 0.00006 0.00000 -0.09141 -0.09147 1.23532 D19 -0.79326 -0.00001 0.00000 -0.10417 -0.10387 -0.89714 D20 -0.84020 -0.00004 0.00000 -0.11141 -0.11130 -0.95150 D21 -2.85132 -0.00001 0.00000 -0.10445 -0.10487 -2.95619 D22 1.31181 -0.00008 0.00000 -0.11721 -0.11727 1.19454 D23 1.18730 0.00000 0.00000 -0.09868 -0.09833 1.08897 D24 -0.82382 0.00003 0.00000 -0.09171 -0.09190 -0.91572 D25 -2.94387 -0.00004 0.00000 -0.10448 -0.10431 -3.04818 D26 0.55572 -0.00001 0.00000 -0.13643 -0.13623 0.41949 D27 -1.57430 0.00007 0.00000 -0.12357 -0.12326 -1.69756 D28 2.70792 -0.00004 0.00000 -0.13487 -0.13515 2.57277 D29 -1.54611 -0.00007 0.00000 -0.14334 -0.14285 -1.68896 D30 2.60705 0.00001 0.00000 -0.13048 -0.12987 2.47718 D31 0.60608 -0.00010 0.00000 -0.14178 -0.14176 0.46432 D32 2.71877 0.00001 0.00000 -0.12684 -0.12677 2.59200 D33 0.58875 0.00009 0.00000 -0.11397 -0.11379 0.47495 D34 -1.41222 -0.00002 0.00000 -0.12528 -0.12568 -1.53790 D35 0.16230 0.00008 0.00000 0.16920 0.16910 0.33141 D36 2.29280 0.00004 0.00000 0.16205 0.16180 2.45460 D37 -1.98169 0.00006 0.00000 0.16726 0.16758 -1.81411 D38 2.31039 0.00007 0.00000 0.16704 0.16673 2.47712 D39 -1.84230 0.00003 0.00000 0.15990 0.15942 -1.68288 D40 0.16640 0.00005 0.00000 0.16511 0.16520 0.33160 D41 -1.95410 -0.00001 0.00000 0.15833 0.15854 -1.79556 D42 0.17640 -0.00005 0.00000 0.15118 0.15123 0.32763 D43 2.18510 -0.00003 0.00000 0.15639 0.15701 2.34211 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.259843 0.001800 NO RMS Displacement 0.068750 0.001200 NO Predicted change in Energy=-1.183174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642149 1.303627 -0.191644 2 1 0 -1.216034 2.151794 -0.549772 3 6 0 0.695414 1.302035 -0.124242 4 1 0 1.307010 2.143244 -0.428861 5 6 0 1.414032 0.071292 0.352352 6 1 0 1.350742 0.017609 1.457891 7 1 0 2.487410 0.109371 0.104483 8 6 0 -1.426782 0.107075 0.262122 9 1 0 -1.560173 0.176569 1.365742 10 1 0 -2.451515 0.121385 -0.162474 11 6 0 0.763222 -1.177285 -0.263546 12 1 0 1.229041 -2.089407 0.168374 13 1 0 1.001151 -1.206212 -1.345935 14 6 0 -0.758817 -1.240987 -0.076054 15 1 0 -1.205721 -1.636234 -1.011690 16 1 0 -1.005487 -1.969229 0.714857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084890 0.000000 3 C 1.339261 2.134666 0.000000 4 H 2.135521 2.525954 1.083733 0.000000 5 C 2.458141 3.472688 1.502758 2.216919 0.000000 6 H 2.889018 3.895356 2.140643 2.842546 1.108650 7 H 3.362749 4.279607 2.164720 2.411315 1.102284 8 C 1.501096 2.210083 2.465952 3.478083 2.842471 9 H 2.130370 2.772930 2.928207 3.912691 3.143873 10 H 2.161562 2.408106 3.361332 4.276142 3.900001 11 C 2.852221 3.883574 2.484156 3.368820 1.536824 12 H 3.891484 4.947920 3.445614 4.275290 2.176393 13 H 3.214361 4.101949 2.806654 3.486177 2.164871 14 C 2.549908 3.456070 2.929858 3.980595 2.574272 15 H 3.103687 3.816102 3.610443 4.575802 3.411651 16 H 3.415457 4.315837 3.781312 4.854706 3.185782 6 7 8 9 10 6 H 0.000000 7 H 1.769787 0.000000 8 C 3.025311 3.917365 0.000000 9 H 2.916709 4.240073 1.113822 0.000000 10 H 4.134430 4.946149 1.109308 1.770022 0.000000 11 C 2.176304 2.182602 2.592686 3.144148 3.468615 12 H 2.473293 2.534205 3.447712 3.787882 4.306223 13 H 3.079187 2.458340 3.194593 3.978147 3.883812 14 C 2.896082 3.520518 1.542015 2.174951 2.174569 15 H 3.920400 4.234642 2.170390 3.010660 2.315685 16 H 3.170401 4.110166 2.166448 2.309931 2.689122 11 12 13 14 15 11 C 0.000000 12 H 1.111535 0.000000 13 H 1.108608 1.767795 0.000000 14 C 1.534866 2.175119 2.170551 0.000000 15 H 2.155711 2.743353 2.273086 1.109666 0.000000 16 H 2.170894 2.303519 2.975845 1.103052 1.769731 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 -0.275993 1.428794 -0.190966 2 1 0 -0.603390 2.399711 -0.547502 3 6 0 1.012814 1.070611 -0.125393 4 1 0 1.826203 1.718734 -0.430045 5 6 0 1.377847 -0.307771 0.349047 6 1 0 1.303712 -0.344058 1.454620 7 1 0 2.422271 -0.556889 0.099749 8 6 0 -1.350723 0.484123 0.262732 9 1 0 -1.459589 0.585247 1.366598 10 1 0 -2.335011 0.771628 -0.160450 11 6 0 0.417092 -1.336887 -0.267150 12 1 0 0.623364 -2.340732 0.163265 13 1 0 0.637550 -1.426806 -1.349890 14 6 0 -1.066651 -0.992786 -0.077640 15 1 0 -1.603741 -1.253398 -1.013041 16 1 0 -1.497687 -1.629934 0.712914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6426908 4.5764274 2.5823990 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 146.4906681849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997988 -0.001156 0.000446 0.063383 Ang= -7.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177259982945E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.001719061 -0.001314453 0.001139963 2 1 0.000009147 -0.000023667 0.000216860 3 6 -0.001401354 -0.000744092 -0.001251728 4 1 0.000066153 0.000262076 0.000578635 5 6 -0.002868233 0.001759145 -0.000036863 6 1 0.000425618 0.000142794 0.000879550 7 1 0.001046786 -0.000175094 -0.000556265 8 6 -0.002158639 0.000137531 0.000517879 9 1 0.000298399 0.000505210 -0.001052285 10 1 0.001342842 0.000603918 0.000178558 11 6 0.004583937 -0.004368468 0.000379380 12 1 -0.000890949 0.002136431 -0.000830377 13 1 -0.000247273 0.000571438 0.000235481 14 6 -0.000994364 0.001411804 -0.002502074 15 1 -0.000359312 -0.000056372 0.001182846 16 1 -0.000571818 -0.000848201 0.000920440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004583937 RMS 0.001386335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512691 RMS 0.000618063 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 9 11 10 DE= 3.00D-05 DEPred=-1.18D-04 R=-2.54D-01 Trust test=-2.54D-01 RLast= 7.09D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59153. Iteration 1 RMS(Cart)= 0.04075828 RMS(Int)= 0.00093181 Iteration 2 RMS(Cart)= 0.00117135 RMS(Int)= 0.00019468 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00019468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05015 -0.00009 0.00003 0.00000 0.00003 2.05017 R2 2.53084 -0.00188 -0.00197 0.00000 -0.00213 2.52871 R3 2.83666 -0.00115 -0.00095 0.00000 -0.00103 2.83563 R4 2.04796 0.00008 0.00068 0.00000 0.00068 2.04864 R5 2.83980 -0.00083 -0.00294 0.00000 -0.00303 2.83677 R6 2.09504 0.00085 0.00218 0.00000 0.00218 2.09722 R7 2.08301 0.00114 0.00482 0.00000 0.00482 2.08783 R8 2.90418 0.00054 0.00260 0.00000 0.00263 2.90680 R9 2.10482 -0.00105 -0.00302 0.00000 -0.00302 2.10179 R10 2.09629 -0.00130 -0.00371 0.00000 -0.00371 2.09258 R11 2.91399 0.00049 -0.00096 0.00000 -0.00085 2.91314 R12 2.10050 -0.00245 -0.00807 0.00000 -0.00807 2.09242 R13 2.09497 -0.00030 -0.00090 0.00000 -0.00090 2.09406 R14 2.90048 0.00251 0.00701 0.00000 0.00718 2.90765 R15 2.09697 -0.00083 -0.00297 0.00000 -0.00297 2.09399 R16 2.08447 0.00135 0.00414 0.00000 0.00414 2.08861 A1 2.14820 -0.00037 0.00069 0.00000 0.00062 2.14882 A2 2.03362 -0.00045 0.00112 0.00000 0.00105 2.03467 A3 2.10120 0.00081 -0.00176 0.00000 -0.00162 2.09958 A4 2.15144 -0.00001 0.00081 0.00000 0.00078 2.15222 A5 2.08809 0.00014 0.00023 0.00000 0.00040 2.08849 A6 2.04315 -0.00011 -0.00074 0.00000 -0.00077 2.04238 A7 1.90563 -0.00022 -0.00132 0.00000 -0.00137 1.90426 A8 1.94556 0.00001 -0.00283 0.00000 -0.00298 1.94258 A9 1.91322 0.00045 0.01350 0.00000 0.01385 1.92707 A10 1.85615 0.00000 -0.00300 0.00000 -0.00295 1.85320 A11 1.91359 0.00036 0.00166 0.00000 0.00168 1.91527 A12 1.92871 -0.00060 -0.00857 0.00000 -0.00876 1.91995 A13 1.88850 -0.00053 -0.00028 0.00000 -0.00049 1.88801 A14 1.93571 -0.00025 -0.00082 0.00000 -0.00096 1.93475 A15 1.98683 -0.00011 -0.01027 0.00000 -0.00970 1.97713 A16 1.84192 0.00007 0.00418 0.00000 0.00427 1.84619 A17 1.90046 0.00041 0.00452 0.00000 0.00448 1.90494 A18 1.90444 0.00043 0.00372 0.00000 0.00348 1.90791 A19 1.91080 0.00033 -0.00196 0.00000 -0.00221 1.90859 A20 1.89821 0.00007 -0.00353 0.00000 -0.00379 1.89442 A21 1.98745 -0.00113 0.00344 0.00000 0.00430 1.99175 A22 1.84215 0.00001 0.00571 0.00000 0.00583 1.84798 A23 1.91139 0.00066 0.00197 0.00000 0.00169 1.91309 A24 1.90817 0.00013 -0.00550 0.00000 -0.00573 1.90244 A25 2.00431 -0.00015 0.00270 0.00000 0.00364 2.00795 A26 1.89847 -0.00005 -0.00105 0.00000 -0.00130 1.89717 A27 1.89975 -0.00021 -0.00155 0.00000 -0.00186 1.89789 A28 1.88721 0.00038 0.00509 0.00000 0.00478 1.89199 A29 1.91425 0.00029 -0.00103 0.00000 -0.00128 1.91297 A30 1.85392 -0.00027 -0.00477 0.00000 -0.00463 1.84928 D1 -0.00861 0.00020 0.00753 0.00000 0.00752 -0.00110 D2 -3.11495 -0.00028 -0.01211 0.00000 -0.01222 -3.12716 D3 -3.12997 0.00038 0.00402 0.00000 0.00413 -3.12585 D4 0.04688 -0.00009 -0.01562 0.00000 -0.01561 0.03127 D5 -1.65971 0.00023 -0.02659 0.00000 -0.02656 -1.68627 D6 0.35272 -0.00013 -0.02218 0.00000 -0.02224 0.33049 D7 2.50834 0.00016 -0.02550 0.00000 -0.02561 2.48273 D8 1.46294 0.00006 -0.02331 0.00000 -0.02339 1.43955 D9 -2.80781 -0.00030 -0.01889 0.00000 -0.01907 -2.82688 D10 -0.65219 -0.00001 -0.02222 0.00000 -0.02244 -0.67464 D11 -1.36309 0.00004 -0.00812 0.00000 -0.00806 -1.37115 D12 2.87452 0.00017 -0.00197 0.00000 -0.00184 2.87267 D13 0.73344 0.00061 0.00148 0.00000 0.00168 0.73512 D14 1.81161 -0.00041 -0.02656 0.00000 -0.02660 1.78500 D15 -0.23397 -0.00028 -0.02041 0.00000 -0.02039 -0.25436 D16 -2.37505 0.00016 -0.01697 0.00000 -0.01686 -2.39191 D17 -3.04317 -0.00003 0.05791 0.00000 0.05780 -2.98537 D18 1.23532 -0.00027 0.05411 0.00000 0.05412 1.28945 D19 -0.89714 0.00028 0.06145 0.00000 0.06139 -0.83575 D20 -0.95150 0.00019 0.06584 0.00000 0.06581 -0.88569 D21 -2.95619 -0.00004 0.06203 0.00000 0.06213 -2.89406 D22 1.19454 0.00050 0.06937 0.00000 0.06939 1.26393 D23 1.08897 0.00005 0.05817 0.00000 0.05808 1.14705 D24 -0.91572 -0.00018 0.05436 0.00000 0.05441 -0.86132 D25 -3.04818 0.00036 0.06170 0.00000 0.06167 -2.98652 D26 0.41949 -0.00021 0.08058 0.00000 0.08055 0.50004 D27 -1.69756 -0.00057 0.07291 0.00000 0.07284 -1.62472 D28 2.57277 -0.00011 0.07994 0.00000 0.08001 2.65278 D29 -1.68896 0.00024 0.08450 0.00000 0.08439 -1.60457 D30 2.47718 -0.00011 0.07683 0.00000 0.07668 2.55385 D31 0.46432 0.00035 0.08386 0.00000 0.08385 0.54817 D32 2.59200 -0.00029 0.07499 0.00000 0.07498 2.66698 D33 0.47495 -0.00065 0.06731 0.00000 0.06727 0.54222 D34 -1.53790 -0.00019 0.07434 0.00000 0.07444 -1.46346 D35 0.33141 -0.00038 -0.10003 0.00000 -0.10003 0.23138 D36 2.45460 -0.00026 -0.09571 0.00000 -0.09566 2.35894 D37 -1.81411 -0.00021 -0.09913 0.00000 -0.09921 -1.91332 D38 2.47712 -0.00025 -0.09862 0.00000 -0.09856 2.37856 D39 -1.68288 -0.00013 -0.09430 0.00000 -0.09419 -1.77707 D40 0.33160 -0.00009 -0.09772 0.00000 -0.09774 0.23386 D41 -1.79556 0.00021 -0.09378 0.00000 -0.09384 -1.88940 D42 0.32763 0.00032 -0.08946 0.00000 -0.08947 0.23816 D43 2.34211 0.00037 -0.09288 0.00000 -0.09302 2.24909 Item Value Threshold Converged? Maximum Force 0.002513 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.155136 0.001800 NO RMS Displacement 0.040714 0.001200 NO Predicted change in Energy=-2.712539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650331 1.302615 -0.185742 2 1 0 -1.230808 2.149517 -0.536199 3 6 0 0.686996 1.301887 -0.139265 4 1 0 1.293955 2.145269 -0.448403 5 6 0 1.412925 0.079437 0.342518 6 1 0 1.373427 0.046827 1.451137 7 1 0 2.483879 0.116535 0.073554 8 6 0 -1.424586 0.104027 0.278562 9 1 0 -1.518666 0.159247 1.385421 10 1 0 -2.460042 0.127651 -0.113204 11 6 0 0.768309 -1.190907 -0.237824 12 1 0 1.208699 -2.081781 0.250469 13 1 0 1.040942 -1.266483 -1.309231 14 6 0 -0.764121 -1.234595 -0.106539 15 1 0 -1.188350 -1.575334 -1.071835 16 1 0 -1.050881 -1.999266 0.638184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084904 0.000000 3 C 1.338135 2.134012 0.000000 4 H 2.135253 2.526293 1.084093 0.000000 5 C 2.456064 3.470836 1.501156 2.215259 0.000000 6 H 2.889978 3.892667 2.139099 2.831612 1.109802 7 H 3.361144 4.278284 2.163131 2.409174 1.104835 8 C 1.500553 2.210297 2.463377 3.476436 2.838338 9 H 2.128344 2.781485 2.914660 3.901029 3.112594 10 H 2.158902 2.403723 3.359072 4.275001 3.899985 11 C 2.869304 3.904348 2.496066 3.383891 1.538214 12 H 3.885925 4.947113 3.445762 4.285283 2.172797 13 H 3.274584 4.174624 2.844402 3.527760 2.162903 14 C 2.540995 3.443053 2.922422 3.971905 2.582220 15 H 3.058957 3.763406 3.558793 4.515905 3.391946 16 H 3.426619 4.315548 3.810808 4.884271 3.237092 6 7 8 9 10 6 H 0.000000 7 H 1.770790 0.000000 8 C 3.034317 3.913857 0.000000 9 H 2.895024 4.212266 1.112222 0.000000 10 H 4.141158 4.947460 1.107344 1.770047 0.000000 11 C 2.179621 2.179344 2.598518 3.112571 3.489467 12 H 2.449431 2.547543 3.422388 3.707944 4.298083 13 H 3.074893 2.430411 3.237007 3.980635 3.953604 14 C 2.938964 3.522426 1.541566 2.176713 2.175294 15 H 3.944553 4.202333 2.167863 3.025886 2.331594 16 H 3.274853 4.158118 2.166293 2.331602 2.659717 11 12 13 14 15 11 C 0.000000 12 H 1.107263 0.000000 13 H 1.108130 1.767914 0.000000 14 C 1.538664 2.176511 2.169272 0.000000 15 H 2.161451 2.784030 2.263071 1.108093 0.000000 16 H 2.174922 2.294087 2.950445 1.105245 1.767139 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 -0.379105 1.407105 -0.185998 2 1 0 -0.778465 2.353134 -0.536080 3 6 0 0.931015 1.138549 -0.140519 4 1 0 1.694357 1.843308 -0.450166 5 6 0 1.397763 -0.204561 0.340806 6 1 0 1.353359 -0.228692 1.449457 7 1 0 2.454247 -0.382682 0.071041 8 6 0 -1.377379 0.387830 0.278963 9 1 0 -1.457670 0.460681 1.385889 10 1 0 -2.387416 0.618387 -0.112032 11 6 0 0.511353 -1.320016 -0.238970 12 1 0 0.764760 -2.281081 0.249055 13 1 0 0.762529 -1.448574 -1.310574 14 6 0 -0.998680 -1.055915 -0.106539 15 1 0 -1.483275 -1.304707 -1.071495 16 1 0 -1.432224 -1.747724 0.638449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6280196 4.5830151 2.5781798 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 146.4574396005 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.000375 0.000192 0.028865 Ang= -3.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 0.000781 -0.000258 -0.034549 Ang= 3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182271892240E-02 A.U. after 8 cycles NFock= 7 Conv=0.46D-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 0.000593557 -0.000506419 0.000360322 2 1 0.000006826 -0.000012048 0.000096818 3 6 -0.000522135 -0.000277338 -0.000393704 4 1 0.000008619 0.000063341 0.000180117 5 6 -0.000856191 0.000513005 0.000001093 6 1 0.000108237 0.000046905 0.000249132 7 1 0.000268681 -0.000054608 -0.000158600 8 6 -0.000554398 0.000087259 0.000103709 9 1 0.000063735 0.000152099 -0.000326951 10 1 0.000434669 0.000189019 0.000022511 11 6 0.001302790 -0.001234145 0.000192333 12 1 -0.000238904 0.000607637 -0.000312382 13 1 -0.000075813 0.000203682 0.000062102 14 6 -0.000246376 0.000484442 -0.000710975 15 1 -0.000130117 -0.000050450 0.000358613 16 1 -0.000163181 -0.000212382 0.000275862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302790 RMS 0.000410180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721666 RMS 0.000191311 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 -1 0 0 0 -1 0 0 0 0 1 0 Eigenvalues --- 0.00009 0.00697 0.01271 0.01424 0.01901 Eigenvalues --- 0.02871 0.02931 0.03565 0.04277 0.04500 Eigenvalues --- 0.05098 0.05701 0.05881 0.07854 0.08557 Eigenvalues --- 0.08766 0.09095 0.09629 0.10138 0.11812 Eigenvalues --- 0.12517 0.15994 0.16030 0.19407 0.20598 Eigenvalues --- 0.21808 0.26679 0.28222 0.28677 0.30045 Eigenvalues --- 0.31723 0.32253 0.32491 0.32762 0.32905 Eigenvalues --- 0.32942 0.33019 0.34404 0.35349 0.35748 Eigenvalues --- 0.40122 0.58417 Eigenvalue 1 is 8.99D-05 Eigenvector: D42 D43 D39 D36 D40 1 0.23484 0.23294 0.23210 0.23189 0.23021 D41 D37 D38 D35 D31 1 0.23001 0.22999 0.22727 0.22706 -0.19520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-7.23985257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01963 -0.01963 Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.06677974 RMS(Int)= 0.00259311 Iteration 2 RMS(Cart)= 0.00313979 RMS(Int)= 0.00069539 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00069539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05017 -0.00004 0.00000 0.00062 0.00062 2.05079 R2 2.52871 -0.00071 -0.00003 -0.00054 0.00007 2.52878 R3 2.83563 -0.00049 -0.00002 -0.00138 -0.00111 2.83453 R4 2.04864 0.00000 0.00001 -0.00049 -0.00048 2.04816 R5 2.83677 -0.00031 -0.00005 0.00018 0.00050 2.83728 R6 2.09722 0.00024 0.00003 -0.00108 -0.00104 2.09618 R7 2.08783 0.00030 0.00007 -0.00062 -0.00055 2.08729 R8 2.90680 0.00009 0.00004 -0.00177 -0.00181 2.90499 R9 2.10179 -0.00032 -0.00005 0.00074 0.00070 2.10249 R10 2.09258 -0.00041 -0.00006 0.00021 0.00016 2.09273 R11 2.91314 0.00006 -0.00001 0.00109 0.00063 2.91377 R12 2.09242 -0.00072 -0.00012 -0.00056 -0.00068 2.09174 R13 2.09406 -0.00009 -0.00001 0.00044 0.00043 2.09449 R14 2.90765 0.00069 0.00011 -0.00190 -0.00246 2.90519 R15 2.09399 -0.00025 -0.00004 -0.00041 -0.00045 2.09354 R16 2.08861 0.00038 0.00006 0.00049 0.00055 2.08917 A1 2.14882 -0.00011 0.00001 -0.00298 -0.00264 2.14618 A2 2.03467 -0.00015 0.00002 -0.00472 -0.00438 2.03028 A3 2.09958 0.00025 -0.00002 0.00756 0.00686 2.10645 A4 2.15222 -0.00001 0.00001 -0.00024 0.00006 2.15228 A5 2.08849 0.00005 0.00001 -0.00107 -0.00171 2.08678 A6 2.04238 -0.00004 -0.00001 0.00116 0.00145 2.04383 A7 1.90426 -0.00006 -0.00002 0.00566 0.00586 1.91012 A8 1.94258 0.00000 -0.00004 0.00246 0.00297 1.94555 A9 1.92707 0.00013 0.00021 -0.01559 -0.01666 1.91041 A10 1.85320 0.00001 -0.00004 0.00106 0.00082 1.85402 A11 1.91527 0.00010 0.00003 0.00314 0.00335 1.91862 A12 1.91995 -0.00018 -0.00013 0.00409 0.00449 1.92443 A13 1.88801 -0.00016 -0.00001 -0.00621 -0.00553 1.88248 A14 1.93475 -0.00008 -0.00001 -0.00414 -0.00359 1.93116 A15 1.97713 -0.00002 -0.00015 0.01550 0.01327 1.99040 A16 1.84619 0.00003 0.00006 -0.00190 -0.00212 1.84407 A17 1.90494 0.00012 0.00007 -0.00330 -0.00294 1.90200 A18 1.90791 0.00012 0.00005 -0.00122 -0.00027 1.90764 A19 1.90859 0.00010 -0.00003 0.00624 0.00711 1.91571 A20 1.89442 0.00003 -0.00006 0.00087 0.00166 1.89608 A21 1.99175 -0.00037 0.00006 -0.01203 -0.01488 1.97687 A22 1.84798 0.00000 0.00009 0.00085 0.00048 1.84846 A23 1.91309 0.00021 0.00003 0.00114 0.00224 1.91532 A24 1.90244 0.00005 -0.00009 0.00385 0.00443 1.90687 A25 2.00795 -0.00005 0.00005 0.00099 -0.00240 2.00555 A26 1.89717 -0.00003 -0.00002 0.00340 0.00442 1.90159 A27 1.89789 -0.00006 -0.00003 -0.00248 -0.00147 1.89642 A28 1.89199 0.00012 0.00007 -0.00018 0.00097 1.89295 A29 1.91297 0.00009 -0.00002 -0.00023 0.00074 1.91371 A30 1.84928 -0.00007 -0.00007 -0.00166 -0.00224 1.84704 D1 -0.00110 0.00005 0.00011 -0.00013 0.00007 -0.00102 D2 -3.12716 -0.00010 -0.00018 0.01163 0.01177 -3.11539 D3 -3.12585 0.00012 0.00006 0.00940 0.00926 -3.11659 D4 0.03127 -0.00003 -0.00024 0.02116 0.02096 0.05223 D5 -1.68627 0.00008 -0.00040 0.05277 0.05221 -1.63406 D6 0.33049 -0.00003 -0.00034 0.04464 0.04457 0.37505 D7 2.48273 0.00005 -0.00039 0.05133 0.05130 2.53403 D8 1.43955 0.00002 -0.00035 0.04385 0.04362 1.48317 D9 -2.82688 -0.00009 -0.00029 0.03572 0.03598 -2.79090 D10 -0.67464 -0.00001 -0.00034 0.04240 0.04271 -0.63193 D11 -1.37115 0.00003 -0.00012 0.00175 0.00160 -1.36955 D12 2.87267 0.00006 -0.00003 -0.00446 -0.00478 2.86789 D13 0.73512 0.00019 0.00003 -0.00048 -0.00094 0.73418 D14 1.78500 -0.00012 -0.00040 0.01279 0.01259 1.79760 D15 -0.25436 -0.00009 -0.00031 0.00658 0.00621 -0.24815 D16 -2.39191 0.00005 -0.00025 0.01056 0.01005 -2.38186 D17 -2.98537 -0.00002 0.00087 -0.09087 -0.08950 -3.07487 D18 1.28945 -0.00009 0.00082 -0.09569 -0.09481 1.19463 D19 -0.83575 0.00007 0.00093 -0.09319 -0.09178 -0.92753 D20 -0.88569 0.00005 0.00099 -0.09170 -0.09063 -0.97632 D21 -2.89406 -0.00002 0.00094 -0.09651 -0.09595 -2.99001 D22 1.26393 0.00014 0.00105 -0.09402 -0.09291 1.17101 D23 1.14705 0.00002 0.00088 -0.08620 -0.08503 1.06202 D24 -0.86132 -0.00005 0.00082 -0.09101 -0.09034 -0.95166 D25 -2.98652 0.00010 0.00093 -0.08851 -0.08731 -3.07382 D26 0.50004 -0.00007 0.00121 -0.13282 -0.13161 0.36843 D27 -1.62472 -0.00017 0.00110 -0.13584 -0.13457 -1.75928 D28 2.65278 -0.00004 0.00121 -0.13436 -0.13348 2.51930 D29 -1.60457 0.00006 0.00127 -0.13279 -0.13122 -1.73579 D30 2.55385 -0.00004 0.00116 -0.13581 -0.13417 2.41968 D31 0.54817 0.00009 0.00126 -0.13433 -0.13309 0.41508 D32 2.66698 -0.00011 0.00113 -0.12804 -0.12692 2.54006 D33 0.54222 -0.00021 0.00101 -0.13106 -0.12988 0.41234 D34 -1.46346 -0.00007 0.00112 -0.12958 -0.12880 -1.59226 D35 0.23138 -0.00008 -0.00151 0.15562 0.15394 0.38532 D36 2.35894 -0.00006 -0.00144 0.16056 0.15877 2.51771 D37 -1.91332 -0.00003 -0.00150 0.15836 0.15703 -1.75629 D38 2.37856 -0.00005 -0.00149 0.15604 0.15431 2.53287 D39 -1.77707 -0.00003 -0.00142 0.16099 0.15914 -1.61793 D40 0.23386 -0.00001 -0.00147 0.15879 0.15740 0.39126 D41 -1.88940 0.00009 -0.00142 0.15983 0.15862 -1.73078 D42 0.23816 0.00011 -0.00135 0.16477 0.16345 0.40161 D43 2.24909 0.00014 -0.00140 0.16257 0.16171 2.41080 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.246957 0.001800 NO RMS Displacement 0.066853 0.001200 NO Predicted change in Energy=-3.904015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636996 1.300796 -0.194298 2 1 0 -1.207196 2.152718 -0.550432 3 6 0 0.698895 1.299973 -0.116183 4 1 0 1.312476 2.146369 -0.402269 5 6 0 1.412557 0.066406 0.356328 6 1 0 1.348169 0.003261 1.461906 7 1 0 2.488980 0.103241 0.111427 8 6 0 -1.430479 0.107165 0.247893 9 1 0 -1.589240 0.190725 1.345923 10 1 0 -2.442131 0.122156 -0.202361 11 6 0 0.764430 -1.174836 -0.278023 12 1 0 1.241749 -2.090886 0.119785 13 1 0 0.977615 -1.168971 -1.365669 14 6 0 -0.755747 -1.244711 -0.059712 15 1 0 -1.220546 -1.680928 -0.965810 16 1 0 -0.981189 -1.947829 0.763099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085233 0.000000 3 C 1.338173 2.132822 0.000000 4 H 2.135108 2.524032 1.083842 0.000000 5 C 2.455113 3.469585 1.501423 2.216243 0.000000 6 H 2.892662 3.898662 2.143218 2.840657 1.109250 7 H 3.361449 4.277866 2.165267 2.412969 1.104545 8 C 1.499968 2.207140 2.467706 3.479205 2.845395 9 H 2.123983 2.755274 2.933214 3.911607 3.163153 10 H 2.155868 2.401957 3.355700 4.270184 3.895364 11 C 2.846007 3.877387 2.480961 3.368411 1.537254 12 H 3.889967 4.945170 3.442136 4.269880 2.176933 13 H 3.174716 4.058525 2.781112 3.468681 2.163470 14 C 2.551827 3.462245 2.931653 3.986768 2.567812 15 H 3.134715 3.856107 3.645804 4.624065 3.425559 16 H 3.404210 4.311720 3.760856 4.835436 3.154778 6 7 8 9 10 6 H 0.000000 7 H 1.770660 0.000000 8 C 3.034058 3.921836 0.000000 9 H 2.945669 4.261867 1.112590 0.000000 10 H 4.141292 4.941121 1.107426 1.768985 0.000000 11 C 2.180829 2.181565 2.595715 3.168867 3.459761 12 H 2.489592 2.523856 3.462462 3.837143 4.309560 13 H 3.083280 2.466690 3.167178 3.973694 3.836008 14 C 2.880836 3.517743 1.541899 2.175086 2.175447 15 H 3.915175 4.254912 2.171272 2.997187 2.307864 16 H 3.117851 4.083337 2.165710 2.298439 2.711329 11 12 13 14 15 11 C 0.000000 12 H 1.106903 0.000000 13 H 1.108357 1.768126 0.000000 14 C 1.537361 2.176745 2.171590 0.000000 15 H 2.160858 2.722036 2.292138 1.107852 0.000000 16 H 2.174544 2.318571 2.995861 1.105539 1.765688 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 -0.262409 1.427964 -0.192950 2 1 0 -0.578763 2.403787 -0.547096 3 6 0 1.022534 1.061860 -0.118139 4 1 0 1.843504 1.708649 -0.405168 5 6 0 1.372805 -0.320445 0.351771 6 1 0 1.296033 -0.365049 1.457461 7 1 0 2.417752 -0.578963 0.104234 8 6 0 -1.351012 0.496142 0.250393 9 1 0 -1.478472 0.618464 1.348868 10 1 0 -2.321012 0.787728 -0.197348 11 6 0 0.408643 -1.336372 -0.281817 12 1 0 0.618215 -2.348544 0.114190 13 1 0 0.612923 -1.387567 -1.369982 14 6 0 -1.072243 -0.988285 -0.059795 15 1 0 -1.640576 -1.279613 -0.965036 16 1 0 -1.479514 -1.604077 0.763095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6481180 4.5763551 2.5833931 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 146.5132443102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999268 -0.000807 0.000185 0.038237 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190203180341E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 0.000812740 0.000060224 0.000663739 2 1 -0.000020377 0.000081966 0.000098815 3 6 -0.000451429 -0.000202841 -0.000482328 4 1 0.000054629 0.000132756 0.000234860 5 6 -0.000419266 0.000689362 -0.000206139 6 1 0.000144591 0.000064299 0.000279488 7 1 0.000214127 0.000013407 -0.000219618 8 6 -0.001236540 0.000107683 -0.000008047 9 1 -0.000027314 0.000130356 -0.000296004 10 1 0.000367738 0.000179726 -0.000095439 11 6 0.001340487 -0.001717927 0.000109910 12 1 -0.000321518 0.000620112 -0.000143165 13 1 -0.000137716 0.000162845 0.000108995 14 6 -0.000324622 -0.000159859 -0.000702697 15 1 -0.000089720 0.000038599 0.000313216 16 1 0.000094191 -0.000200706 0.000344412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717927 RMS 0.000470256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810252 RMS 0.000209821 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -7.93D-05 DEPred=-3.90D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 1.2613D-01 2.0569D+00 Trust test= 2.03D+00 RLast= 6.86D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Eigenvalues --- 0.00001 0.01103 0.01406 0.01619 0.01941 Eigenvalues --- 0.02865 0.03163 0.03548 0.04252 0.04809 Eigenvalues --- 0.05392 0.05711 0.06774 0.07885 0.08440 Eigenvalues --- 0.08961 0.09316 0.10014 0.10231 0.11830 Eigenvalues --- 0.12544 0.15989 0.16034 0.19075 0.20548 Eigenvalues --- 0.21747 0.26644 0.28063 0.29114 0.30700 Eigenvalues --- 0.31969 0.32268 0.32492 0.32742 0.32915 Eigenvalues --- 0.32952 0.33178 0.34848 0.35477 0.36921 Eigenvalues --- 0.48324 0.67151 Eigenvalue 1 is 8.48D-06 Eigenvector: D42 D43 D41 D39 D36 1 0.23849 0.23737 0.23145 0.23030 0.22955 D40 D37 D38 D35 D27 1 0.22918 0.22843 0.22326 0.22251 -0.19960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.04260420D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22488 1.37206 -0.59694 Iteration 1 RMS(Cart)= 0.02512254 RMS(Int)= 0.00088831 Iteration 2 RMS(Cart)= 0.00044026 RMS(Int)= 0.00081291 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00081291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05079 0.00004 -0.00047 0.00083 0.00036 2.05116 R2 2.52878 -0.00043 -0.00133 0.00035 -0.00173 2.52705 R3 2.83453 0.00020 0.00025 -0.00189 -0.00202 2.83251 R4 2.04816 0.00007 0.00078 -0.00083 -0.00005 2.04811 R5 2.83728 -0.00010 -0.00220 0.00122 -0.00138 2.83590 R6 2.09618 0.00027 0.00211 -0.00176 0.00035 2.09653 R7 2.08729 0.00026 0.00330 -0.00147 0.00183 2.08911 R8 2.90499 0.00052 0.00297 -0.00328 -0.00017 2.90482 R9 2.10249 -0.00028 -0.00234 0.00124 -0.00110 2.10139 R10 2.09273 -0.00029 -0.00234 0.00048 -0.00185 2.09088 R11 2.91377 0.00072 -0.00099 0.00013 -0.00038 2.91339 R12 2.09174 -0.00070 -0.00429 -0.00021 -0.00450 2.08724 R13 2.09449 -0.00013 -0.00087 0.00062 -0.00025 2.09424 R14 2.90519 0.00081 0.00619 -0.00539 0.00159 2.90678 R15 2.09354 -0.00023 -0.00142 -0.00039 -0.00181 2.09173 R16 2.08917 0.00036 0.00204 0.00024 0.00229 2.09145 A1 2.14618 -0.00014 0.00241 -0.00389 -0.00182 2.14436 A2 2.03028 -0.00013 0.00402 -0.00655 -0.00286 2.02743 A3 2.10645 0.00027 -0.00629 0.01021 0.00463 2.11107 A4 2.15228 -0.00001 0.00042 -0.00030 -0.00022 2.15206 A5 2.08678 0.00009 0.00157 -0.00198 0.00033 2.08711 A6 2.04383 -0.00007 -0.00158 0.00186 -0.00007 2.04376 A7 1.91012 -0.00016 -0.00536 0.00823 0.00259 1.91270 A8 1.94555 -0.00004 -0.00409 0.00506 0.00030 1.94586 A9 1.91041 0.00026 0.02118 -0.02608 -0.00335 1.90706 A10 1.85402 0.00003 -0.00239 0.00171 -0.00043 1.85359 A11 1.91862 0.00003 -0.00159 0.00414 0.00235 1.92097 A12 1.92443 -0.00013 -0.00871 0.00812 -0.00125 1.92318 A13 1.88248 -0.00020 0.00399 -0.00777 -0.00461 1.87787 A14 1.93116 -0.00002 0.00221 -0.00438 -0.00279 1.92838 A15 1.99040 -0.00006 -0.01608 0.01785 0.00416 1.99456 A16 1.84407 0.00002 0.00419 -0.00311 0.00139 1.84546 A17 1.90200 0.00005 0.00496 -0.00474 -0.00009 1.90191 A18 1.90764 0.00020 0.00229 0.00041 0.00167 1.90931 A19 1.91571 0.00012 -0.00683 0.01157 0.00365 1.91936 A20 1.89608 -0.00001 -0.00355 0.00322 -0.00138 1.89470 A21 1.97687 -0.00025 0.01410 -0.02532 -0.00776 1.96910 A22 1.84846 0.00005 0.00311 0.00054 0.00421 1.85267 A23 1.91532 0.00019 -0.00072 0.00425 0.00227 1.91760 A24 1.90687 -0.00008 -0.00686 0.00744 -0.00029 1.90658 A25 2.00555 -0.00005 0.00403 -0.00792 0.00006 2.00561 A26 1.90159 0.00002 -0.00420 0.00745 0.00202 1.90361 A27 1.89642 -0.00001 0.00003 -0.00117 -0.00233 1.89409 A28 1.89295 0.00004 0.00211 0.00192 0.00273 1.89568 A29 1.91371 0.00002 -0.00134 0.00206 -0.00037 1.91335 A30 1.84704 -0.00001 -0.00103 -0.00186 -0.00230 1.84474 D1 -0.00102 0.00009 0.00443 -0.00018 0.00416 0.00313 D2 -3.11539 -0.00004 -0.01642 0.01869 0.00187 -3.11352 D3 -3.11659 0.00004 -0.00472 0.01093 0.00650 -3.11009 D4 0.05223 -0.00009 -0.02556 0.02979 0.00422 0.05644 D5 -1.63406 0.00009 -0.05632 0.08158 0.02543 -1.60863 D6 0.37505 -0.00001 -0.04782 0.07113 0.02302 0.39807 D7 2.53403 0.00020 -0.05505 0.08163 0.02616 2.56019 D8 1.48317 0.00014 -0.04777 0.07120 0.02324 1.50641 D9 -2.79090 0.00004 -0.03927 0.06075 0.02083 -2.77007 D10 -0.63193 0.00025 -0.04650 0.07125 0.02398 -0.60795 D11 -1.36955 -0.00005 -0.00606 0.00014 -0.00586 -1.37541 D12 2.86789 0.00003 0.00260 -0.01013 -0.00713 2.86076 D13 0.73418 0.00005 0.00173 -0.00581 -0.00345 0.73073 D14 1.79760 -0.00018 -0.02564 0.01788 -0.00800 1.78960 D15 -0.24815 -0.00009 -0.01698 0.00761 -0.00927 -0.25742 D16 -2.38186 -0.00008 -0.01786 0.01193 -0.00559 -2.38745 D17 -3.07487 0.00008 0.10387 -0.12866 -0.02537 -3.10024 D18 1.19463 -0.00003 0.10580 -0.13739 -0.03162 1.16301 D19 -0.92753 0.00024 0.10778 -0.13244 -0.02520 -0.95273 D20 -0.97632 0.00007 0.10954 -0.13228 -0.02283 -0.99915 D21 -2.99001 -0.00005 0.11146 -0.14101 -0.02908 -3.01908 D22 1.17101 0.00023 0.11344 -0.13606 -0.02266 1.14835 D23 1.06202 0.00005 0.10058 -0.12291 -0.02269 1.03933 D24 -0.95166 -0.00007 0.10250 -0.13164 -0.02894 -0.98060 D25 -3.07382 0.00021 0.10448 -0.12669 -0.02253 -3.09635 D26 0.36843 -0.00025 0.15010 -0.20233 -0.05232 0.31611 D27 -1.75928 -0.00028 0.14779 -0.20501 -0.05746 -1.81675 D28 2.51930 -0.00026 0.15123 -0.20614 -0.05457 2.46473 D29 -1.73579 0.00000 0.15208 -0.20080 -0.04912 -1.78491 D30 2.41968 -0.00003 0.14977 -0.20348 -0.05426 2.36542 D31 0.41508 -0.00001 0.15322 -0.20461 -0.05136 0.36372 D32 2.54006 -0.00016 0.14314 -0.19473 -0.05164 2.48842 D33 0.41234 -0.00019 0.14083 -0.19741 -0.05678 0.35556 D34 -1.59226 -0.00017 0.14427 -0.19854 -0.05388 -1.64614 D35 0.38532 -0.00019 -0.17903 0.23091 0.05213 0.43745 D36 2.51771 -0.00017 -0.18017 0.23661 0.05687 2.57458 D37 -1.75629 -0.00015 -0.18094 0.23656 0.05544 -1.70085 D38 2.53287 -0.00007 -0.17844 0.23118 0.05306 2.58593 D39 -1.61793 -0.00005 -0.17958 0.23688 0.05780 -1.56012 D40 0.39126 -0.00004 -0.18035 0.23683 0.05637 0.44763 D41 -1.73078 0.00005 -0.17897 0.23843 0.05924 -1.67154 D42 0.40161 0.00007 -0.18010 0.24413 0.06398 0.46559 D43 2.41080 0.00008 -0.18088 0.24408 0.06255 2.47335 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.086295 0.001800 NO RMS Displacement 0.025131 0.001200 NO Predicted change in Energy=-4.175428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632460 1.299217 -0.194361 2 1 0 -1.198874 2.154885 -0.548134 3 6 0 0.701932 1.298217 -0.106879 4 1 0 1.316755 2.148435 -0.378489 5 6 0 1.412957 0.061257 0.358363 6 1 0 1.347637 -0.011934 1.463451 7 1 0 2.490682 0.097814 0.114791 8 6 0 -1.434059 0.107168 0.233598 9 1 0 -1.620248 0.201835 1.325813 10 1 0 -2.432384 0.120345 -0.243260 11 6 0 0.763791 -1.171505 -0.291064 12 1 0 1.251035 -2.092093 0.076460 13 1 0 0.954016 -1.136619 -1.382284 14 6 0 -0.752373 -1.247678 -0.043050 15 1 0 -1.230872 -1.720434 -0.922116 16 1 0 -0.956189 -1.924262 0.808764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085424 0.000000 3 C 1.337257 2.131114 0.000000 4 H 2.134131 2.521351 1.083813 0.000000 5 C 2.453932 3.467949 1.500692 2.215518 0.000000 6 H 2.896246 3.902089 2.144614 2.839172 1.109434 7 H 3.360500 4.275960 2.165579 2.413809 1.105512 8 C 1.498897 2.204442 2.469207 3.479714 2.850118 9 H 2.119174 2.739276 2.940608 3.914063 3.186856 10 H 2.152175 2.398718 3.351108 4.264679 3.892568 11 C 2.839602 3.870789 2.477353 3.366811 1.537164 12 H 3.888687 4.942569 3.439379 4.265369 2.177752 13 H 3.140282 4.020540 2.760187 3.454094 2.162264 14 C 2.554203 3.468704 2.932688 3.990915 2.561854 15 H 3.163229 3.893454 3.675948 4.664127 3.435677 16 H 3.391442 4.305753 3.737933 4.812766 3.123779 6 7 8 9 10 6 H 0.000000 7 H 1.771293 0.000000 8 C 3.043774 3.926550 0.000000 9 H 2.978755 4.286856 1.112007 0.000000 10 H 4.149569 4.936121 1.106445 1.768671 0.000000 11 C 2.182614 2.181293 2.596309 3.191237 3.447709 12 H 2.502026 2.516721 3.474359 3.881656 4.308675 13 H 3.085136 2.475157 3.140221 3.968889 3.787484 14 C 2.864725 3.514636 1.541700 2.174415 2.175778 15 H 3.906227 4.269797 2.171886 2.983273 2.300640 16 H 3.064837 4.056022 2.164690 2.286614 2.732458 11 12 13 14 15 11 C 0.000000 12 H 1.104519 0.000000 13 H 1.108226 1.768922 0.000000 14 C 1.538203 2.177375 2.172014 0.000000 15 H 2.162922 2.700953 2.307884 1.106895 0.000000 16 H 2.175913 2.331582 3.011637 1.106749 1.764354 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 -0.259634 1.426179 -0.192853 2 1 0 -0.571978 2.404461 -0.544354 3 6 0 1.024039 1.060722 -0.109908 4 1 0 1.846804 1.711095 -0.383265 5 6 0 1.371730 -0.323997 0.352415 6 1 0 1.292399 -0.378023 1.457690 7 1 0 2.417702 -0.582800 0.105196 8 6 0 -1.354925 0.497763 0.237349 9 1 0 -1.504733 0.638237 1.330228 10 1 0 -2.313211 0.783677 -0.236107 11 6 0 0.408556 -1.331785 -0.295297 12 1 0 0.627055 -2.350919 0.070197 13 1 0 0.597627 -1.348734 -1.387144 14 6 0 -1.069994 -0.991374 -0.042161 15 1 0 -1.662178 -1.314342 -0.919785 16 1 0 -1.448126 -1.587708 0.810069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6541229 4.5772435 2.5842864 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 146.5416057549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000098 0.000018 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195486269479E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000101633 0.000932494 0.000213383 2 1 -0.000082274 0.000237099 0.000054948 3 6 0.000508746 0.000169074 -0.000112524 4 1 0.000122373 0.000158729 0.000081468 5 6 0.000794725 0.000200709 -0.000194661 6 1 0.000075730 0.000058147 0.000046403 7 1 -0.000150874 0.000111643 -0.000056855 8 6 -0.000986183 0.000016234 -0.000085006 9 1 -0.000332787 -0.000075971 0.000133459 10 1 -0.000161981 -0.000022035 -0.000274708 11 6 -0.000251384 -0.000481991 -0.000016086 12 1 -0.000002397 -0.000160212 0.000144993 13 1 -0.000061364 -0.000154001 -0.000008757 14 6 0.000020957 -0.000985899 0.000170084 15 1 -0.000024224 -0.000001016 -0.000092149 16 1 0.000429303 -0.000003005 -0.000003992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986183 RMS 0.000318824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303618 RMS 0.000260721 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 11 13 14 DE= -5.28D-05 DEPred=-4.18D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 2.1213D-01 7.6923D-01 Trust test= 1.27D+00 RLast= 2.56D-01 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Eigenvalues --- 0.00003 0.00667 0.01328 0.01493 0.01874 Eigenvalues --- 0.02889 0.02993 0.03557 0.04318 0.04848 Eigenvalues --- 0.05384 0.05565 0.06164 0.07573 0.08372 Eigenvalues --- 0.08935 0.09125 0.09928 0.10540 0.11806 Eigenvalues --- 0.12533 0.15988 0.16031 0.19166 0.20483 Eigenvalues --- 0.21714 0.26820 0.27862 0.29289 0.30501 Eigenvalues --- 0.32113 0.32271 0.32508 0.32741 0.32923 Eigenvalues --- 0.32944 0.33147 0.34941 0.35477 0.37625 Eigenvalues --- 0.48758 0.92223 Eigenvalue 1 is 2.96D-05 Eigenvector: D43 D42 D41 D40 D37 1 -0.23772 -0.23657 -0.23125 -0.23005 -0.22955 D39 D36 D38 D35 D28 1 -0.22891 -0.22840 -0.22359 -0.22309 0.20045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.03738064D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.02465 -4.93296 1.83675 1.07156 Iteration 1 RMS(Cart)= 0.02209875 RMS(Int)= 0.00223320 Iteration 2 RMS(Cart)= 0.00034463 RMS(Int)= 0.00221650 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00221650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05116 0.00021 -0.00110 0.00136 0.00025 2.05141 R2 2.52705 0.00084 -0.00143 0.00298 -0.00056 2.52649 R3 2.83251 0.00130 0.00022 0.00104 0.00037 2.83288 R4 2.04811 0.00017 0.00054 -0.00001 0.00053 2.04864 R5 2.83590 0.00040 -0.00101 0.00162 -0.00067 2.83523 R6 2.09653 0.00004 0.00141 -0.00095 0.00046 2.09698 R7 2.08911 -0.00013 0.00012 -0.00080 -0.00068 2.08844 R8 2.90482 0.00079 0.00212 -0.00132 0.00093 2.90575 R9 2.10139 0.00018 -0.00102 0.00154 0.00052 2.10191 R10 2.09088 0.00026 -0.00023 0.00063 0.00040 2.09128 R11 2.91339 0.00114 -0.00169 0.00062 0.00052 2.91391 R12 2.08724 0.00018 0.00151 0.00004 0.00154 2.08878 R13 2.09424 -0.00001 -0.00078 0.00110 0.00032 2.09456 R14 2.90678 0.00017 0.00269 -0.00396 0.00092 2.90770 R15 2.09173 0.00008 0.00084 -0.00017 0.00068 2.09241 R16 2.09145 -0.00008 -0.00142 0.00062 -0.00080 2.09065 A1 2.14436 -0.00003 0.00331 -0.00267 -0.00051 2.14385 A2 2.02743 0.00005 0.00584 -0.00485 -0.00012 2.02731 A3 2.11107 -0.00001 -0.00885 0.00716 0.00067 2.11175 A4 2.15206 0.00003 -0.00146 0.00098 -0.00147 2.15059 A5 2.08711 0.00000 0.00522 -0.00344 0.00388 2.09099 A6 2.04376 -0.00004 -0.00351 0.00220 -0.00230 2.04146 A7 1.91270 -0.00013 -0.01032 0.00729 -0.00358 1.90913 A8 1.94586 -0.00011 -0.00484 0.00416 -0.00245 1.94341 A9 1.90706 0.00022 0.02684 -0.02185 0.00888 1.91594 A10 1.85359 0.00003 -0.00009 0.00017 0.00067 1.85426 A11 1.92097 -0.00012 -0.00678 0.00500 -0.00251 1.91846 A12 1.92318 0.00010 -0.00620 0.00621 -0.00142 1.92176 A13 1.87787 0.00003 0.00727 -0.00281 0.00223 1.88011 A14 1.92838 0.00011 0.00582 -0.00408 -0.00016 1.92822 A15 1.99456 -0.00009 -0.01977 0.01149 -0.00137 1.99319 A16 1.84546 -0.00004 0.00441 -0.00372 0.00167 1.84713 A17 1.90191 -0.00012 0.00358 -0.00224 0.00028 1.90219 A18 1.90931 0.00011 0.00045 0.00015 -0.00231 1.90700 A19 1.91936 0.00000 -0.01093 0.00942 -0.00432 1.91504 A20 1.89470 -0.00003 -0.00356 0.00537 -0.00068 1.89401 A21 1.96910 0.00024 0.02295 -0.02314 0.00885 1.97795 A22 1.85267 0.00004 0.00089 -0.00152 0.00082 1.85349 A23 1.91760 -0.00007 -0.00371 0.00398 -0.00321 1.91439 A24 1.90658 -0.00019 -0.00734 0.00722 -0.00191 1.90467 A25 2.00561 0.00004 0.00321 -0.00984 0.00451 2.01012 A26 1.90361 0.00006 -0.00738 0.00752 -0.00319 1.90042 A27 1.89409 0.00012 0.00154 0.00122 -0.00064 1.89345 A28 1.89568 -0.00013 -0.00241 0.00358 -0.00228 1.89340 A29 1.91335 -0.00015 -0.00153 0.00219 -0.00253 1.91081 A30 1.84474 0.00008 0.00683 -0.00427 0.00418 1.84892 D1 0.00313 0.00003 0.00014 -0.00151 -0.00176 0.00138 D2 -3.11352 0.00007 -0.01735 0.01112 -0.00724 -3.12076 D3 -3.11009 -0.00013 -0.01820 0.01401 -0.00377 -3.11386 D4 0.05644 -0.00009 -0.03569 0.02665 -0.00925 0.04719 D5 -1.60863 0.00005 -0.07190 0.07051 -0.00086 -1.60949 D6 0.39807 0.00007 -0.05918 0.06238 0.00230 0.40037 D7 2.56019 0.00023 -0.06878 0.06799 -0.00193 2.55826 D8 1.50641 0.00020 -0.05474 0.05599 0.00102 1.50743 D9 -2.77007 0.00022 -0.04202 0.04787 0.00417 -2.76590 D10 -0.60795 0.00038 -0.05162 0.05348 -0.00006 -0.60801 D11 -1.37541 -0.00016 -0.00790 -0.00146 -0.00946 -1.38487 D12 2.86076 -0.00005 0.00144 -0.00875 -0.00659 2.85417 D13 0.73073 -0.00025 -0.00606 -0.00439 -0.00925 0.72147 D14 1.78960 -0.00012 -0.02432 0.01041 -0.01462 1.77498 D15 -0.25742 -0.00001 -0.01499 0.00312 -0.01174 -0.26916 D16 -2.38745 -0.00021 -0.02249 0.00748 -0.01441 -2.40186 D17 -3.10024 0.00010 0.14698 -0.10409 0.04121 -3.05903 D18 1.16301 0.00007 0.15373 -0.11047 0.04296 1.20598 D19 -0.95273 0.00018 0.15011 -0.10835 0.04010 -0.91263 D20 -0.99915 0.00001 0.14685 -0.10574 0.04081 -0.95834 D21 -3.01908 -0.00002 0.15361 -0.11212 0.04257 -2.97651 D22 1.14835 0.00008 0.14999 -0.11000 0.03971 1.18806 D23 1.03933 0.00003 0.13909 -0.09886 0.03930 1.07862 D24 -0.98060 0.00000 0.14585 -0.10524 0.04106 -0.93955 D25 -3.09635 0.00010 0.14223 -0.10311 0.03819 -3.05816 D26 0.31611 -0.00025 0.19050 -0.16011 0.03049 0.34660 D27 -1.81675 -0.00015 0.19696 -0.16365 0.03276 -1.78398 D28 2.46473 -0.00034 0.19199 -0.16322 0.02985 2.49458 D29 -1.78491 -0.00015 0.19174 -0.16250 0.02834 -1.75657 D30 2.36542 -0.00005 0.19820 -0.16604 0.03061 2.39603 D31 0.36372 -0.00023 0.19324 -0.16561 0.02770 0.39141 D32 2.48842 -0.00009 0.18424 -0.15691 0.02745 2.51587 D33 0.35556 0.00001 0.19070 -0.16045 0.02973 0.38529 D34 -1.64614 -0.00017 0.18573 -0.16002 0.02681 -1.61933 D35 0.43745 -0.00010 -0.23499 0.18547 -0.04907 0.38838 D36 2.57458 -0.00010 -0.24411 0.19117 -0.05184 2.52274 D37 -1.70085 -0.00017 -0.23816 0.18924 -0.04949 -1.75034 D38 2.58593 0.00002 -0.23575 0.18427 -0.05079 2.53514 D39 -1.56012 0.00002 -0.24487 0.18997 -0.05357 -1.61369 D40 0.44763 -0.00005 -0.23892 0.18803 -0.05122 0.39641 D41 -1.67154 -0.00009 -0.24082 0.18883 -0.05270 -1.72424 D42 0.46559 -0.00009 -0.24995 0.19453 -0.05548 0.41012 D43 2.47335 -0.00015 -0.24399 0.19259 -0.05312 2.42023 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.097378 0.001800 NO RMS Displacement 0.022097 0.001200 NO Predicted change in Energy=-7.229247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636759 1.301974 -0.186107 2 1 0 -1.205654 2.160427 -0.529410 3 6 0 0.698077 1.300009 -0.110782 4 1 0 1.309644 2.152251 -0.384518 5 6 0 1.417279 0.065920 0.348339 6 1 0 1.369917 0.002321 1.455177 7 1 0 2.490290 0.104741 0.086600 8 6 0 -1.435694 0.106865 0.238979 9 1 0 -1.614363 0.190946 1.333596 10 1 0 -2.436789 0.122766 -0.232449 11 6 0 0.765460 -1.178808 -0.276300 12 1 0 1.240535 -2.091289 0.127990 13 1 0 0.975148 -1.177333 -1.364678 14 6 0 -0.755920 -1.245391 -0.055989 15 1 0 -1.221707 -1.691955 -0.955786 16 1 0 -0.978119 -1.938796 0.776941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 C 1.336962 2.130671 0.000000 4 H 2.133266 2.519481 1.084095 0.000000 5 C 2.456122 3.469464 1.500340 2.213920 0.000000 6 H 2.899941 3.902508 2.141866 2.830249 1.109675 7 H 3.359490 4.273793 2.163250 2.410015 1.105154 8 C 1.499094 2.204644 2.469597 3.479833 2.855362 9 H 2.121223 2.741658 2.943404 3.917710 3.190175 10 H 2.152391 2.399154 3.350835 4.263532 3.897998 11 C 2.851076 3.885852 2.485251 3.376952 1.537657 12 H 3.890646 4.949051 3.442699 4.274936 2.175625 13 H 3.183432 4.073599 2.790385 3.486937 2.162310 14 C 2.553468 3.467849 2.931923 3.989794 2.570178 15 H 3.146138 3.875939 3.653964 4.638104 3.428573 16 H 3.398026 4.308358 3.753338 4.829029 3.152859 6 7 8 9 10 6 H 0.000000 7 H 1.771646 0.000000 8 C 3.059660 3.928941 0.000000 9 H 2.992705 4.290758 1.112285 0.000000 10 H 4.165765 4.937431 1.106657 1.770179 0.000000 11 C 2.181385 2.180420 2.600682 3.183010 3.456938 12 H 2.482210 2.527084 3.465026 3.848705 4.307513 13 H 3.082046 2.458776 3.167498 3.982266 3.822763 14 C 2.891295 3.518674 1.541977 2.175071 2.174468 15 H 3.924261 4.253658 2.170025 2.990111 2.300620 16 H 3.121091 4.084419 2.164141 2.291391 2.719674 11 12 13 14 15 11 C 0.000000 12 H 1.105336 0.000000 13 H 1.108395 1.770256 0.000000 14 C 1.538691 2.176058 2.171151 0.000000 15 H 2.161910 2.719682 2.293077 1.107254 0.000000 16 H 2.174159 2.316639 2.996934 1.106325 1.767090 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 -0.310250 1.419383 -0.187481 2 1 0 -0.656903 2.389255 -0.530436 3 6 0 0.985131 1.096481 -0.115445 4 1 0 1.782979 1.776455 -0.391735 5 6 0 1.387648 -0.274083 0.343420 6 1 0 1.329355 -0.323759 1.450448 7 1 0 2.437792 -0.494627 0.078989 8 6 0 -1.372020 0.451761 0.241043 9 1 0 -1.522278 0.577003 1.335993 10 1 0 -2.341169 0.707684 -0.227936 11 6 0 0.453919 -1.325881 -0.278079 12 1 0 0.696676 -2.325595 0.126161 13 1 0 0.654880 -1.375535 -1.366972 14 6 0 -1.038221 -1.024471 -0.053937 15 1 0 -1.600155 -1.346442 -0.952032 16 1 0 -1.418426 -1.643581 0.780390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6422950 4.5754171 2.5742002 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 146.4668893677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000751 -0.000115 -0.016997 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196106867642E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 -0.000233146 0.000498136 0.000154581 2 1 -0.000075734 0.000159399 0.000007155 3 6 0.000650043 0.000125035 -0.000236536 4 1 0.000108416 0.000169064 0.000059582 5 6 -0.000086300 -0.000071789 0.000082719 6 1 0.000121350 0.000053498 0.000091914 7 1 0.000112552 -0.000025172 -0.000055831 8 6 -0.000479025 -0.000105708 0.000012192 9 1 -0.000240405 0.000000329 -0.000128740 10 1 -0.000151788 0.000080596 -0.000083071 11 6 0.000011090 -0.000179627 -0.000156592 12 1 -0.000005318 0.000033031 -0.000140586 13 1 -0.000045946 -0.000083841 0.000154939 14 6 0.000224412 -0.000314567 0.000092298 15 1 -0.000037827 -0.000154342 0.000160239 16 1 0.000127626 -0.000184044 -0.000014264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650043 RMS 0.000187037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755413 RMS 0.000163369 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 11 13 14 15 DE= -6.21D-06 DEPred=-7.23D-05 R= 8.58D-02 Trust test= 8.58D-02 RLast= 2.20D-01 DXMaxT set to 1.06D-01 ITU= -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Eigenvalues --- 0.00001 0.00330 0.01273 0.01434 0.01906 Eigenvalues --- 0.02910 0.02962 0.03637 0.04477 0.04654 Eigenvalues --- 0.05052 0.05679 0.05791 0.07722 0.08450 Eigenvalues --- 0.08996 0.09064 0.09848 0.10261 0.11813 Eigenvalues --- 0.12517 0.15992 0.16030 0.19615 0.20564 Eigenvalues --- 0.21744 0.27068 0.28478 0.29740 0.30261 Eigenvalues --- 0.32135 0.32281 0.32500 0.32766 0.32921 Eigenvalues --- 0.33005 0.33113 0.35122 0.35485 0.40590 Eigenvalues --- 0.44318 0.82545 Eigenvalue 1 is 1.28D-05 Eigenvector: D33 D27 D34 D28 D43 1 -0.22860 -0.22858 -0.22776 -0.22773 0.22647 D42 D30 D31 D32 D26 1 0.22579 -0.22462 -0.22378 -0.21773 -0.21771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10111980D-05. DidBck=T Rises=F En-DIIS coefs: 0.55401 0.44599 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11398540 RMS(Int)= 0.17133438 Iteration 2 RMS(Cart)= 0.09786452 RMS(Int)= 0.07372755 Iteration 3 RMS(Cart)= 0.06589029 RMS(Int)= 0.01071449 Iteration 4 RMS(Cart)= 0.00373404 RMS(Int)= 0.01012673 Iteration 5 RMS(Cart)= 0.00000452 RMS(Int)= 0.01012673 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01012673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00016 -0.00011 0.00702 0.00690 2.05831 R2 2.52649 0.00076 0.00025 -0.01206 -0.00339 2.52310 R3 2.83288 0.00073 -0.00017 -0.01211 -0.01083 2.82204 R4 2.04864 0.00018 -0.00024 0.00269 0.00246 2.05110 R5 2.83523 0.00028 0.00030 -0.01080 -0.00251 2.83273 R6 2.09698 0.00008 -0.00020 0.00281 0.00261 2.09959 R7 2.08844 0.00012 0.00030 0.00711 0.00741 2.09585 R8 2.90575 0.00029 -0.00042 -0.00019 0.00174 2.90749 R9 2.10191 -0.00009 -0.00023 -0.00212 -0.00236 2.09956 R10 2.09128 0.00017 -0.00018 -0.00904 -0.00922 2.08206 R11 2.91391 0.00070 -0.00023 0.00268 -0.00670 2.90721 R12 2.08878 -0.00008 -0.00069 -0.02295 -0.02364 2.06514 R13 2.09456 -0.00016 -0.00014 0.00157 0.00142 2.09599 R14 2.90770 0.00012 -0.00041 0.00762 -0.00250 2.90521 R15 2.09241 -0.00005 -0.00030 -0.00952 -0.00982 2.08259 R16 2.09065 0.00008 0.00036 0.01264 0.01299 2.10365 A1 2.14385 0.00001 0.00023 -0.02339 -0.01452 2.12933 A2 2.02731 0.00003 0.00005 -0.03350 -0.02505 2.00225 A3 2.11175 -0.00004 -0.00030 0.05631 0.03879 2.15053 A4 2.15059 0.00006 0.00066 -0.01071 -0.00466 2.14593 A5 2.09099 -0.00009 -0.00173 0.02242 0.00980 2.10079 A6 2.04146 0.00003 0.00103 -0.01140 -0.00499 2.03647 A7 1.90913 -0.00003 0.00160 0.01192 0.01246 1.92158 A8 1.94341 -0.00007 0.00109 -0.00462 0.00381 1.94722 A9 1.91594 0.00016 -0.00396 -0.01467 -0.02908 1.88686 A10 1.85426 -0.00001 -0.00030 0.00267 0.00096 1.85522 A11 1.91846 -0.00002 0.00112 0.01066 0.01452 1.93297 A12 1.92176 -0.00004 0.00063 -0.00488 -0.00124 1.92052 A13 1.88011 -0.00001 -0.00100 -0.03128 -0.01753 1.86258 A14 1.92822 0.00001 0.00007 -0.02964 -0.01957 1.90864 A15 1.99319 -0.00004 0.00061 0.05299 0.01371 2.00690 A16 1.84713 -0.00009 -0.00074 0.01326 0.00715 1.85428 A17 1.90219 -0.00001 -0.00012 -0.00652 0.00140 1.90359 A18 1.90700 0.00014 0.00103 -0.00167 0.01394 1.92094 A19 1.91504 -0.00001 0.00193 0.01967 0.03221 1.94725 A20 1.89401 0.00000 0.00030 -0.00593 0.00190 1.89591 A21 1.97795 0.00013 -0.00395 -0.04668 -0.08345 1.89450 A22 1.85349 -0.00003 -0.00037 0.03459 0.02900 1.88249 A23 1.91439 -0.00004 0.00143 0.00340 0.01934 1.93373 A24 1.90467 -0.00006 0.00085 0.00004 0.00472 1.90939 A25 2.01012 0.00002 -0.00201 0.01302 -0.03907 1.97105 A26 1.90042 0.00004 0.00142 0.00892 0.02657 1.92700 A27 1.89345 0.00012 0.00029 -0.01961 -0.00541 1.88804 A28 1.89340 -0.00004 0.00102 0.00870 0.02764 1.92104 A29 1.91081 -0.00007 0.00113 -0.01469 -0.00189 1.90892 A30 1.84892 -0.00007 -0.00186 0.00318 -0.00593 1.84299 D1 0.00138 0.00003 0.00078 0.01920 0.02182 0.02319 D2 -3.12076 0.00004 0.00323 -0.00045 0.00506 -3.11570 D3 -3.11386 -0.00006 0.00168 0.04714 0.04772 -3.06613 D4 0.04719 -0.00005 0.00413 0.02749 0.03097 0.07816 D5 -1.60949 0.00008 0.00038 0.34152 0.33920 -1.27030 D6 0.40037 -0.00002 -0.00102 0.32405 0.32815 0.72852 D7 2.55826 0.00014 0.00086 0.33808 0.34131 2.89957 D8 1.50743 0.00016 -0.00045 0.31540 0.31508 1.82251 D9 -2.76590 0.00006 -0.00186 0.29793 0.30403 -2.46187 D10 -0.60801 0.00022 0.00003 0.31196 0.31719 -0.29082 D11 -1.38487 -0.00013 0.00422 -0.10855 -0.10239 -1.48727 D12 2.85417 -0.00005 0.00294 -0.11646 -0.11374 2.74043 D13 0.72147 -0.00007 0.00413 -0.09708 -0.09505 0.62642 D14 1.77498 -0.00012 0.00652 -0.12697 -0.11812 1.65686 D15 -0.26916 -0.00005 0.00524 -0.13487 -0.12946 -0.39862 D16 -2.40186 -0.00006 0.00643 -0.11550 -0.11078 -2.51263 D17 -3.05903 -0.00007 -0.01838 -0.16160 -0.17206 3.05209 D18 1.20598 -0.00002 -0.01916 -0.21025 -0.22675 0.97923 D19 -0.91263 -0.00003 -0.01788 -0.17551 -0.18281 -1.09544 D20 -0.95834 -0.00001 -0.01820 -0.14942 -0.16615 -1.12449 D21 -2.97651 0.00003 -0.01899 -0.19807 -0.22084 3.08583 D22 1.18806 0.00002 -0.01771 -0.16332 -0.17690 1.01116 D23 1.07862 -0.00006 -0.01753 -0.14274 -0.15703 0.92159 D24 -0.93955 -0.00001 -0.01831 -0.19139 -0.21173 -1.15128 D25 -3.05816 -0.00002 -0.01703 -0.15664 -0.16779 3.05724 D26 0.34660 -0.00015 -0.01360 -0.57090 -0.57889 -0.23229 D27 -1.78398 -0.00013 -0.01461 -0.59822 -0.60741 -2.39139 D28 2.49458 -0.00013 -0.01331 -0.59625 -0.61153 1.88305 D29 -1.75657 -0.00010 -0.01264 -0.56127 -0.56650 -2.32308 D30 2.39603 -0.00008 -0.01365 -0.58859 -0.59502 1.80101 D31 0.39141 -0.00008 -0.01235 -0.58662 -0.59915 -0.20774 D32 2.51587 -0.00006 -0.01224 -0.57259 -0.58359 1.93228 D33 0.38529 -0.00004 -0.01326 -0.59991 -0.61211 -0.22682 D34 -1.61933 -0.00004 -0.01196 -0.59793 -0.61624 -2.23557 D35 0.38838 0.00003 0.02188 0.50231 0.51872 0.90710 D36 2.52274 0.00005 0.02312 0.52963 0.54674 3.06948 D37 -1.75034 -0.00009 0.02207 0.53030 0.55398 -1.19636 D38 2.53514 0.00007 0.02265 0.49740 0.51580 3.05094 D39 -1.61369 0.00010 0.02389 0.52471 0.54383 -1.06987 D40 0.39641 -0.00005 0.02284 0.52539 0.55106 0.94748 D41 -1.72424 -0.00002 0.02350 0.54086 0.56518 -1.15906 D42 0.41012 0.00001 0.02474 0.56817 0.59320 1.00332 D43 2.42023 -0.00014 0.02369 0.56885 0.60044 3.02066 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.972389 0.001800 NO RMS Displacement 0.263345 0.001200 NO Predicted change in Energy=-3.377666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604930 1.288565 -0.158992 2 1 0 -1.147764 2.193993 -0.427162 3 6 0 0.720545 1.279535 0.001351 4 1 0 1.333973 2.168825 -0.103294 5 6 0 1.434442 0.005212 0.338240 6 1 0 1.419202 -0.162094 1.436518 7 1 0 2.503123 0.046689 0.044553 8 6 0 -1.465403 0.090589 0.074608 9 1 0 -1.981413 0.252083 1.045204 10 1 0 -2.255727 0.053503 -0.692158 11 6 0 0.729587 -1.146988 -0.398538 12 1 0 1.259371 -2.093349 -0.264365 13 1 0 0.713938 -0.916773 -1.483419 14 6 0 -0.713128 -1.250517 0.122383 15 1 0 -1.264320 -2.020627 -0.441220 16 1 0 -0.700149 -1.603997 1.177893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089212 0.000000 3 C 1.335169 2.123778 0.000000 4 H 2.130095 2.502907 1.085395 0.000000 5 C 2.460340 3.470502 1.499014 2.210490 0.000000 6 H 2.957563 3.951426 2.150843 2.794901 1.111054 7 H 3.353160 4.261738 2.167801 2.427393 1.109077 8 C 1.493361 2.185629 2.489443 3.491020 2.913055 9 H 2.102162 2.575625 3.073412 3.998091 3.496971 10 H 2.129501 2.424768 3.292765 4.208004 3.831631 11 C 2.787515 3.832417 2.459270 3.383352 1.538580 12 H 3.863168 4.919563 3.425972 4.265869 2.190374 13 H 2.890854 3.776041 2.651105 3.436584 2.165092 14 C 2.556915 3.515047 2.910537 3.991673 2.497099 15 H 3.386030 4.216255 3.876420 4.941339 3.463365 16 H 3.187984 4.147444 3.423066 4.473621 2.801973 6 7 8 9 10 6 H 0.000000 7 H 1.776525 0.000000 8 C 3.199937 3.968883 0.000000 9 H 3.448022 4.599408 1.111038 0.000000 10 H 4.252394 4.815542 1.101779 1.770059 0.000000 11 C 2.193860 2.183260 2.563873 3.375102 3.231021 12 H 2.578428 2.494416 3.508401 4.209359 4.141002 13 H 3.097252 2.542467 2.862124 3.876220 3.222801 14 C 2.731016 3.468871 1.538430 2.172085 2.177972 15 H 3.765812 4.324743 2.182601 2.808717 2.312548 16 H 2.576358 3.777589 2.162053 2.259265 2.943505 11 12 13 14 15 11 C 0.000000 12 H 1.092827 0.000000 13 H 1.109148 1.779865 0.000000 14 C 1.537369 2.179608 2.174052 0.000000 15 H 2.177322 2.530926 2.493628 1.102058 0.000000 16 H 2.176727 2.481792 3.091036 1.113202 1.764482 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 -0.397183 1.381567 -0.162521 2 1 0 -0.789142 2.362354 -0.428619 3 6 0 0.911620 1.156104 -0.025128 4 1 0 1.660462 1.932186 -0.147658 5 6 0 1.413109 -0.216276 0.309722 6 1 0 1.390924 -0.373090 1.409429 7 1 0 2.468535 -0.352166 -0.002789 8 6 0 -1.437897 0.342173 0.095747 9 1 0 -1.902465 0.591168 1.073797 10 1 0 -2.237626 0.431215 -0.656865 11 6 0 0.515478 -1.241095 -0.405283 12 1 0 0.885385 -2.260818 -0.272596 13 1 0 0.517755 -1.017088 -1.491573 14 6 0 -0.914835 -1.103885 0.141416 15 1 0 -1.595092 -1.776093 -0.406232 16 1 0 -0.940490 -1.449201 1.199394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7178147 4.5870342 2.6019634 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 146.8327534549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 -0.002368 -0.004953 -0.036933 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.252969527494E-02 A.U. after 13 cycles NFock= 12 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 -0.000185383 0.007147974 0.001134079 2 1 0.000385512 0.000226047 -0.000293686 3 6 0.003023713 0.001928568 0.002347931 4 1 0.000038423 -0.000152848 -0.000914552 5 6 0.006074510 -0.001307851 -0.002600129 6 1 0.000326126 0.000238064 -0.001508309 7 1 -0.001602563 0.000708791 0.000797908 8 6 -0.001935737 -0.001189519 -0.000176247 9 1 -0.002224955 -0.001302482 0.000395216 10 1 -0.002429121 -0.000956736 -0.002330158 11 6 -0.005709589 0.004626968 0.002456851 12 1 0.002269723 -0.003486474 0.000368523 13 1 0.000846871 -0.002567861 -0.000065996 14 6 0.000725649 -0.003276256 0.004249754 15 1 -0.000686014 -0.000187968 -0.001330683 16 1 0.001082833 -0.000448418 -0.002530501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147974 RMS 0.002379913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008265370 RMS 0.001527245 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -5.69D-04 DEPred=-3.38D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.65D+00 DXNew= 1.7838D-01 7.9531D+00 Trust test= 1.68D+00 RLast= 2.65D+00 DXMaxT set to 1.78D-01 ITU= 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00525 0.01262 0.01531 0.01881 Eigenvalues --- 0.02992 0.03142 0.03830 0.04535 0.04957 Eigenvalues --- 0.05208 0.05636 0.05896 0.07150 0.07691 Eigenvalues --- 0.08721 0.08810 0.09552 0.10345 0.11547 Eigenvalues --- 0.12349 0.15994 0.16026 0.19195 0.19681 Eigenvalues --- 0.21182 0.27058 0.28370 0.29578 0.30663 Eigenvalues --- 0.32203 0.32283 0.32531 0.32770 0.32920 Eigenvalues --- 0.33000 0.33114 0.35135 0.35527 0.40328 Eigenvalues --- 0.45897 0.85751 RFO step: Lambda=-8.49150391D-04 EMin= 1.19737264D-04 Quartic linear search produced a step of -0.21247. Iteration 1 RMS(Cart)= 0.04239426 RMS(Int)= 0.00216893 Iteration 2 RMS(Cart)= 0.00115864 RMS(Int)= 0.00196903 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00196903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 0.00007 -0.00147 0.00207 0.00061 2.05892 R2 2.52310 0.00473 0.00072 -0.00163 -0.00254 2.52056 R3 2.82204 0.00827 0.00230 0.00078 0.00299 2.82503 R4 2.05110 -0.00002 -0.00052 0.00179 0.00126 2.05236 R5 2.83273 0.00240 0.00053 -0.00200 -0.00320 2.82953 R6 2.09959 -0.00153 -0.00055 0.00112 0.00057 2.10015 R7 2.09585 -0.00173 -0.00158 0.00101 -0.00057 2.09529 R8 2.90749 0.00196 -0.00037 0.00177 0.00070 2.90819 R9 2.09956 0.00119 0.00050 -0.00120 -0.00070 2.09886 R10 2.08206 0.00340 0.00196 0.00026 0.00221 2.08428 R11 2.90721 0.00384 0.00142 0.00012 0.00352 2.91073 R12 2.06514 0.00416 0.00502 -0.00208 0.00294 2.06809 R13 2.09599 -0.00048 -0.00030 -0.00058 -0.00088 2.09511 R14 2.90521 0.00019 0.00053 0.00385 0.00629 2.91149 R15 2.08259 0.00115 0.00209 -0.00157 0.00052 2.08311 R16 2.10365 -0.00224 -0.00276 0.00155 -0.00122 2.10243 A1 2.12933 -0.00023 0.00309 -0.00487 -0.00354 2.12579 A2 2.00225 0.00068 0.00532 -0.00591 -0.00231 1.99994 A3 2.15053 -0.00039 -0.00824 0.01132 0.00646 2.15700 A4 2.14593 -0.00010 0.00099 -0.00453 -0.00442 2.14150 A5 2.10079 0.00004 -0.00208 0.01026 0.00994 2.11072 A6 2.03647 0.00006 0.00106 -0.00571 -0.00553 2.03094 A7 1.92158 -0.00045 -0.00265 -0.00474 -0.00700 1.91458 A8 1.94722 -0.00031 -0.00081 -0.00464 -0.00672 1.94050 A9 1.88686 0.00053 0.00618 0.01560 0.02319 1.91004 A10 1.85522 -0.00014 -0.00020 -0.00104 -0.00109 1.85413 A11 1.93297 -0.00087 -0.00308 -0.00029 -0.00388 1.92909 A12 1.92052 0.00121 0.00026 -0.00542 -0.00543 1.91509 A13 1.86258 0.00143 0.00372 0.00389 0.00465 1.86723 A14 1.90864 0.00080 0.00416 -0.00577 -0.00369 1.90496 A15 2.00690 -0.00085 -0.00291 -0.00163 0.00345 2.01035 A16 1.85428 -0.00050 -0.00152 0.00232 0.00187 1.85615 A17 1.90359 -0.00097 -0.00030 0.00187 -0.00007 1.90353 A18 1.92094 0.00012 -0.00296 -0.00017 -0.00595 1.91499 A19 1.94725 -0.00077 -0.00684 -0.00317 -0.01186 1.93538 A20 1.89591 -0.00037 -0.00040 -0.00064 -0.00248 1.89343 A21 1.89450 0.00285 0.01773 0.00331 0.02708 1.92158 A22 1.88249 -0.00031 -0.00616 0.00260 -0.00255 1.87994 A23 1.93373 -0.00057 -0.00411 0.00061 -0.00625 1.92748 A24 1.90939 -0.00089 -0.00100 -0.00282 -0.00440 1.90500 A25 1.97105 0.00009 0.00830 -0.00012 0.01811 1.98916 A26 1.92700 -0.00002 -0.00565 -0.00223 -0.01105 1.91595 A27 1.88804 0.00071 0.00115 0.00140 -0.00027 1.88777 A28 1.92104 -0.00036 -0.00587 0.00323 -0.00627 1.91477 A29 1.90892 -0.00054 0.00040 -0.00342 -0.00528 1.90365 A30 1.84299 0.00014 0.00126 0.00116 0.00392 1.84691 D1 0.02319 -0.00020 -0.00464 0.00533 0.00026 0.02345 D2 -3.11570 0.00088 -0.00108 -0.00818 -0.00967 -3.12536 D3 -3.06613 -0.00168 -0.01014 -0.00782 -0.01794 -3.08408 D4 0.07816 -0.00060 -0.00658 -0.02133 -0.02786 0.05030 D5 -1.27030 -0.00036 -0.07207 0.09106 0.01946 -1.25084 D6 0.72852 0.00021 -0.06972 0.09298 0.02225 0.75077 D7 2.89957 0.00038 -0.07252 0.08689 0.01394 2.91351 D8 1.82251 0.00101 -0.06694 0.10331 0.03641 1.85891 D9 -2.46187 0.00157 -0.06460 0.10524 0.03920 -2.42266 D10 -0.29082 0.00175 -0.06739 0.09915 0.03089 -0.25993 D11 -1.48727 -0.00100 0.02176 -0.05260 -0.03128 -1.51855 D12 2.74043 -0.00035 0.02417 -0.04540 -0.02142 2.71902 D13 0.62642 -0.00201 0.02020 -0.04607 -0.02578 0.60065 D14 1.65686 0.00002 0.02510 -0.06529 -0.04060 1.61626 D15 -0.39862 0.00067 0.02751 -0.05808 -0.03074 -0.42936 D16 -2.51263 -0.00099 0.02354 -0.05875 -0.03509 -2.54773 D17 3.05209 0.00024 0.03656 0.04063 0.07566 3.12776 D18 0.97923 0.00132 0.04818 0.03974 0.08736 1.06659 D19 -1.09544 0.00097 0.03884 0.04159 0.07843 -1.01701 D20 -1.12449 -0.00051 0.03530 0.04453 0.07947 -1.04502 D21 3.08583 0.00057 0.04692 0.04365 0.09117 -3.10619 D22 1.01116 0.00022 0.03759 0.04550 0.08224 1.09339 D23 0.92159 -0.00046 0.03337 0.03976 0.07252 0.99411 D24 -1.15128 0.00062 0.04499 0.03887 0.08422 -1.06706 D25 3.05724 0.00027 0.03565 0.04072 0.07529 3.13252 D26 -0.23229 -0.00041 0.12300 -0.09871 0.02326 -0.20903 D27 -2.39139 0.00001 0.12906 -0.10116 0.02674 -2.36465 D28 1.88305 -0.00054 0.12993 -0.10213 0.02812 1.91117 D29 -2.32308 -0.00097 0.12036 -0.10400 0.01499 -2.30809 D30 1.80101 -0.00055 0.12642 -0.10646 0.01847 1.81948 D31 -0.20774 -0.00110 0.12730 -0.10743 0.01985 -0.18789 D32 1.93228 0.00012 0.12400 -0.10779 0.01613 1.94841 D33 -0.22682 0.00054 0.13005 -0.11024 0.01961 -0.20721 D34 -2.23557 -0.00001 0.13093 -0.11121 0.02099 -2.21458 D35 0.90710 -0.00031 -0.11021 0.03416 -0.07544 0.83165 D36 3.06948 -0.00053 -0.11617 0.03360 -0.08157 2.98791 D37 -1.19636 -0.00089 -0.11770 0.03486 -0.08336 -1.27972 D38 3.05094 0.00028 -0.10959 0.03281 -0.07622 2.97472 D39 -1.06987 0.00005 -0.11555 0.03225 -0.08234 -1.15221 D40 0.94748 -0.00031 -0.11708 0.03351 -0.08413 0.86334 D41 -1.15906 -0.00101 -0.12008 0.03461 -0.08583 -1.24489 D42 1.00332 -0.00124 -0.12604 0.03405 -0.09195 0.91136 D43 3.02066 -0.00160 -0.12757 0.03531 -0.09374 2.92692 Item Value Threshold Converged? Maximum Force 0.008265 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.181747 0.001800 NO RMS Displacement 0.042310 0.001200 NO Predicted change in Energy=-6.234528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610988 1.298391 -0.130724 2 1 0 -1.155441 2.210613 -0.372599 3 6 0 0.716196 1.286148 0.001644 4 1 0 1.324405 2.179982 -0.101683 5 6 0 1.446910 0.017140 0.314127 6 1 0 1.482182 -0.133531 1.414655 7 1 0 2.501097 0.067743 -0.025751 8 6 0 -1.473951 0.095491 0.077080 9 1 0 -2.002109 0.238167 1.043659 10 1 0 -2.254003 0.070899 -0.702289 11 6 0 0.736759 -1.164468 -0.369870 12 1 0 1.260306 -2.104097 -0.168188 13 1 0 0.753119 -0.997726 -1.465820 14 6 0 -0.725930 -1.250654 0.106425 15 1 0 -1.270866 -1.993410 -0.498966 16 1 0 -0.746339 -1.636041 1.149903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089533 0.000000 3 C 1.333825 2.120783 0.000000 4 H 2.126920 2.494788 1.086063 0.000000 5 C 2.464638 3.472053 1.497321 2.205854 0.000000 6 H 2.969841 3.955546 2.144486 2.770653 1.111353 7 H 3.348221 4.252349 2.161280 2.419076 1.108778 8 C 1.494943 2.185727 2.494013 3.493974 2.931511 9 H 2.106767 2.571610 3.094066 4.018475 3.532251 10 H 2.129066 2.427738 3.285488 4.196899 3.838326 11 C 2.817674 3.869316 2.478702 3.406259 1.538949 12 H 3.883306 4.949176 3.437827 4.285074 2.183367 13 H 2.985871 3.889881 2.714939 3.505006 2.163218 14 C 2.562632 3.520556 2.919944 4.002055 2.524218 15 H 3.377424 4.207506 3.867108 4.930564 3.477030 16 H 3.204561 4.157177 3.463624 4.518459 2.870865 6 7 8 9 10 6 H 0.000000 7 H 1.775801 0.000000 8 C 3.252734 3.976475 0.000000 9 H 3.523646 4.631581 1.110667 0.000000 10 H 4.299106 4.802987 1.102951 1.771937 0.000000 11 C 2.191578 2.179369 2.583506 3.386274 3.252890 12 H 2.537272 2.505341 3.517741 4.195012 4.167281 13 H 3.094431 2.502888 2.921559 3.926347 3.281420 14 C 2.799141 3.488459 1.540293 2.173391 2.176126 15 H 3.834106 4.324348 2.176369 2.809687 2.295489 16 H 2.700728 3.851088 2.163000 2.258518 2.935525 11 12 13 14 15 11 C 0.000000 12 H 1.094385 0.000000 13 H 1.108682 1.779085 0.000000 14 C 1.540697 2.179200 2.173364 0.000000 15 H 2.175861 2.555092 2.454121 1.102333 0.000000 16 H 2.175241 2.446030 3.081854 1.112559 1.766808 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 -0.438082 1.377828 -0.147595 2 1 0 -0.856575 2.352705 -0.395713 3 6 0 0.876872 1.186043 -0.032691 4 1 0 1.599719 1.986977 -0.157317 5 6 0 1.432247 -0.166786 0.288836 6 1 0 1.463326 -0.306690 1.390910 7 1 0 2.478199 -0.265091 -0.065720 8 6 0 -1.453859 0.306912 0.089449 9 1 0 -1.942880 0.532848 1.060733 10 1 0 -2.241706 0.379118 -0.679046 11 6 0 0.557209 -1.248969 -0.368089 12 1 0 0.950643 -2.248653 -0.159473 13 1 0 0.579536 -1.100143 -1.466510 14 6 0 -0.896162 -1.128333 0.128806 15 1 0 -1.546475 -1.797383 -0.458223 16 1 0 -0.953130 -1.493857 1.178060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6909143 4.5626563 2.5649449 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 146.5497994469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.002939 0.000784 -0.013933 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.329197586836E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.001979241 0.005133827 0.000057819 2 1 0.000175344 0.000196609 -0.000106509 3 6 0.003438553 0.001484922 0.002005691 4 1 0.000064689 -0.000032061 -0.000795320 5 6 0.004222574 -0.002701190 -0.001221545 6 1 0.000005456 0.000023820 -0.001310956 7 1 -0.001018950 0.000382351 0.000759579 8 6 0.000525284 -0.001162888 -0.000611723 9 1 -0.001913805 -0.001175338 0.000230626 10 1 -0.002211314 -0.000632352 -0.001890485 11 6 -0.006923623 0.006202323 0.001053992 12 1 0.001748492 -0.003335058 0.000330036 13 1 0.000571733 -0.001900193 0.000047063 14 6 0.002580885 -0.001690234 0.004808403 15 1 -0.000295867 -0.000678873 -0.001062621 16 1 0.001009791 -0.000115665 -0.002294050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006923623 RMS 0.002242888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005386445 RMS 0.001204392 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.62D-04 DEPred=-6.23D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 3.0000D-01 1.1270D+00 Trust test= 1.22D+00 RLast= 3.76D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00434 0.01232 0.01405 0.01885 Eigenvalues --- 0.02935 0.03022 0.03899 0.04448 0.04625 Eigenvalues --- 0.05206 0.05592 0.05837 0.07344 0.07927 Eigenvalues --- 0.08893 0.08976 0.09657 0.10288 0.11693 Eigenvalues --- 0.12402 0.15990 0.16028 0.19452 0.19799 Eigenvalues --- 0.21227 0.27050 0.28388 0.29424 0.30811 Eigenvalues --- 0.32181 0.32313 0.32453 0.32782 0.32920 Eigenvalues --- 0.33015 0.33160 0.35066 0.35485 0.40444 Eigenvalues --- 0.43219 0.74905 RFO step: Lambda=-1.08875935D-03 EMin= 1.56691040D-04 Quartic linear search produced a step of 0.67181. Iteration 1 RMS(Cart)= 0.08982536 RMS(Int)= 0.00440394 Iteration 2 RMS(Cart)= 0.00540641 RMS(Int)= 0.00128673 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00128672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00010 0.00041 0.00129 0.00169 2.06061 R2 2.52056 0.00466 -0.00171 -0.00006 -0.00150 2.51906 R3 2.82503 0.00539 0.00201 0.00035 0.00198 2.82701 R4 2.05236 0.00009 0.00085 0.00142 0.00227 2.05463 R5 2.82953 0.00213 -0.00215 0.00045 -0.00101 2.82851 R6 2.10015 -0.00130 0.00038 0.00005 0.00043 2.10058 R7 2.09529 -0.00118 -0.00038 -0.00015 -0.00053 2.09475 R8 2.90819 0.00028 0.00047 -0.00227 -0.00165 2.90654 R9 2.09886 0.00096 -0.00047 -0.00161 -0.00208 2.09677 R10 2.08428 0.00291 0.00149 0.00311 0.00460 2.08887 R11 2.91073 0.00197 0.00237 -0.00269 -0.00098 2.90975 R12 2.06809 0.00376 0.00198 0.00244 0.00442 2.07251 R13 2.09511 -0.00032 -0.00059 -0.00127 -0.00187 2.09324 R14 2.91149 -0.00246 0.00423 -0.00421 0.00001 2.91150 R15 2.08311 0.00119 0.00035 0.00016 0.00051 2.08362 R16 2.10243 -0.00213 -0.00082 -0.00158 -0.00239 2.10004 A1 2.12579 0.00034 -0.00238 -0.00502 -0.00553 2.12026 A2 1.99994 0.00085 -0.00155 -0.00657 -0.00626 1.99368 A3 2.15700 -0.00116 0.00434 0.01209 0.01224 2.16924 A4 2.14150 0.00007 -0.00297 -0.00619 -0.00767 2.13383 A5 2.11072 -0.00028 0.00668 0.01269 0.01638 2.12710 A6 2.03094 0.00022 -0.00372 -0.00650 -0.00875 2.02219 A7 1.91458 0.00005 -0.00470 -0.00344 -0.00752 1.90706 A8 1.94050 -0.00027 -0.00452 -0.00421 -0.00791 1.93259 A9 1.91004 0.00009 0.01558 0.01119 0.02425 1.93429 A10 1.85413 -0.00013 -0.00073 -0.00128 -0.00246 1.85167 A11 1.92909 -0.00075 -0.00261 -0.00215 -0.00455 1.92454 A12 1.91509 0.00098 -0.00365 -0.00063 -0.00305 1.91204 A13 1.86723 0.00109 0.00312 0.00838 0.01323 1.88045 A14 1.90496 0.00051 -0.00248 -0.00519 -0.00598 1.89898 A15 2.01035 -0.00028 0.00232 -0.00394 -0.00706 2.00329 A16 1.85615 -0.00046 0.00125 -0.00208 -0.00148 1.85467 A17 1.90353 -0.00088 -0.00005 -0.00175 -0.00025 1.90327 A18 1.91499 0.00001 -0.00400 0.00473 0.00214 1.91713 A19 1.93538 -0.00074 -0.00797 -0.00530 -0.01178 1.92360 A20 1.89343 0.00006 -0.00166 0.01041 0.00922 1.90266 A21 1.92158 0.00225 0.01819 -0.00723 0.00741 1.92899 A22 1.87994 -0.00028 -0.00171 -0.00301 -0.00528 1.87466 A23 1.92748 -0.00087 -0.00420 -0.00092 -0.00389 1.92360 A24 1.90500 -0.00047 -0.00295 0.00661 0.00437 1.90937 A25 1.98916 0.00019 0.01217 -0.01182 -0.00431 1.98485 A26 1.91595 -0.00006 -0.00742 -0.00525 -0.01087 1.90508 A27 1.88777 0.00089 -0.00018 0.01259 0.01341 1.90119 A28 1.91477 -0.00059 -0.00421 0.00127 -0.00153 1.91324 A29 1.90365 -0.00050 -0.00354 0.00335 0.00106 1.90471 A30 1.84691 0.00008 0.00263 0.00101 0.00298 1.84989 D1 0.02345 -0.00028 0.00017 0.00027 -0.00001 0.02344 D2 -3.12536 0.00062 -0.00649 0.00135 -0.00554 -3.13090 D3 -3.08408 -0.00114 -0.01205 -0.01854 -0.03141 -3.11549 D4 0.05030 -0.00024 -0.01872 -0.01745 -0.03694 0.01336 D5 -1.25084 -0.00018 0.01307 0.14363 0.15600 -1.09484 D6 0.75077 0.00011 0.01495 0.14300 0.15818 0.90895 D7 2.91351 0.00032 0.00936 0.14223 0.15117 3.06467 D8 1.85891 0.00062 0.02446 0.16119 0.18535 2.04426 D9 -2.42266 0.00091 0.02634 0.16057 0.18752 -2.23514 D10 -0.25993 0.00112 0.02075 0.15980 0.18051 -0.07941 D11 -1.51855 -0.00068 -0.02102 -0.07656 -0.09755 -1.61610 D12 2.71902 -0.00039 -0.01439 -0.07032 -0.08530 2.63372 D13 0.60065 -0.00151 -0.01732 -0.07429 -0.09255 0.50809 D14 1.61626 0.00016 -0.02728 -0.07555 -0.10275 1.51351 D15 -0.42936 0.00045 -0.02065 -0.06931 -0.09050 -0.51986 D16 -2.54773 -0.00067 -0.02358 -0.07327 -0.09775 -2.64548 D17 3.12776 0.00006 0.05083 0.03619 0.08759 -3.06784 D18 1.06659 0.00079 0.05869 0.03658 0.09531 1.16189 D19 -1.01701 0.00000 0.05269 0.02648 0.07975 -0.93726 D20 -1.04502 -0.00029 0.05339 0.03780 0.09109 -0.95393 D21 -3.10619 0.00044 0.06125 0.03819 0.09880 -3.00739 D22 1.09339 -0.00035 0.05525 0.02808 0.08325 1.17664 D23 0.99411 -0.00029 0.04872 0.03458 0.08361 1.07772 D24 -1.06706 0.00044 0.05658 0.03498 0.09133 -0.97573 D25 3.13252 -0.00035 0.05058 0.02487 0.07577 -3.07489 D26 -0.20903 -0.00053 0.01563 -0.19530 -0.17932 -0.38835 D27 -2.36465 0.00015 0.01796 -0.18435 -0.16602 -2.53067 D28 1.91117 -0.00039 0.01889 -0.18969 -0.17108 1.74009 D29 -2.30809 -0.00110 0.01007 -0.20218 -0.19147 -2.49955 D30 1.81948 -0.00042 0.01241 -0.19123 -0.17817 1.64131 D31 -0.18789 -0.00097 0.01333 -0.19657 -0.18323 -0.37112 D32 1.94841 -0.00006 0.01084 -0.20135 -0.19075 1.75766 D33 -0.20721 0.00063 0.01318 -0.19039 -0.17745 -0.38466 D34 -2.21458 0.00008 0.01410 -0.19574 -0.18251 -2.39709 D35 0.83165 0.00070 -0.05068 0.11225 0.06055 0.89220 D36 2.98791 0.00030 -0.05480 0.09777 0.04213 3.03004 D37 -1.27972 -0.00022 -0.05600 0.10157 0.04545 -1.23428 D38 2.97472 0.00071 -0.05121 0.10003 0.04807 3.02278 D39 -1.15221 0.00031 -0.05532 0.08556 0.02964 -1.12257 D40 0.86334 -0.00021 -0.05652 0.08935 0.03296 0.89630 D41 -1.24489 -0.00043 -0.05766 0.09983 0.04196 -1.20293 D42 0.91136 -0.00083 -0.06178 0.08536 0.02354 0.93490 D43 2.92692 -0.00135 -0.06298 0.08916 0.02686 2.95378 Item Value Threshold Converged? Maximum Force 0.005386 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.308605 0.001800 NO RMS Displacement 0.089268 0.001200 NO Predicted change in Energy=-1.002050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616369 1.306565 -0.067161 2 1 0 -1.160064 2.236801 -0.234768 3 6 0 0.711530 1.287419 0.048088 4 1 0 1.311119 2.193270 0.002549 5 6 0 1.467798 0.014051 0.264789 6 1 0 1.605707 -0.149542 1.355581 7 1 0 2.486489 0.084463 -0.166571 8 6 0 -1.487505 0.093546 0.020567 9 1 0 -2.152895 0.217984 0.899717 10 1 0 -2.147597 0.064101 -0.865596 11 6 0 0.724267 -1.177141 -0.362822 12 1 0 1.247390 -2.113520 -0.134038 13 1 0 0.720312 -1.060297 -1.464330 14 6 0 -0.727113 -1.239062 0.150422 15 1 0 -1.278561 -2.024600 -0.392324 16 1 0 -0.723163 -1.549390 1.217499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090430 0.000000 3 C 1.333029 2.117593 0.000000 4 H 2.122808 2.482933 1.087266 0.000000 5 C 2.474780 3.477907 1.496785 2.200526 0.000000 6 H 3.013646 3.984135 2.138678 2.721442 1.111579 7 H 3.336337 4.234922 2.154915 2.420158 1.108495 8 C 1.495990 2.183107 2.502367 3.498779 2.966442 9 H 2.116784 2.519602 3.173940 4.087304 3.681594 10 H 2.127410 2.468561 3.241286 4.153282 3.788318 11 C 2.837872 3.901552 2.498613 3.440576 1.538074 12 H 3.895516 4.973055 3.447709 4.309427 2.175821 13 H 3.056277 3.989798 2.792714 3.617525 2.168597 14 C 2.557308 3.523840 2.909171 3.994642 2.530021 15 H 3.411875 4.265960 3.888946 4.965159 3.482870 16 H 3.133406 4.078628 3.387233 4.429662 2.855225 6 7 8 9 10 6 H 0.000000 7 H 1.774115 0.000000 8 C 3.377767 3.978408 0.000000 9 H 3.803942 4.762214 1.109565 0.000000 10 H 4.366527 4.686556 1.105384 1.772015 0.000000 11 C 2.187648 2.176140 2.579451 3.437796 3.168764 12 H 2.490896 2.523401 3.517768 4.250470 4.099163 13 H 3.092781 2.472658 2.900126 3.934214 3.138097 14 C 2.842800 3.489906 1.539774 2.171930 2.179059 15 H 3.858759 4.321426 2.168106 2.731852 2.311251 16 H 2.720712 3.858366 2.171659 2.295371 2.995271 11 12 13 14 15 11 C 0.000000 12 H 1.096724 0.000000 13 H 1.107695 1.776729 0.000000 14 C 1.540701 2.178131 2.175873 0.000000 15 H 2.174944 2.540679 2.464665 1.102605 0.000000 16 H 2.175095 2.455193 3.084646 1.111293 1.768000 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 -0.538757 1.350051 -0.108528 2 1 0 -1.023705 2.308611 -0.295673 3 6 0 0.786715 1.247891 -0.010276 4 1 0 1.442793 2.111251 -0.089772 5 6 0 1.462349 -0.065384 0.233018 6 1 0 1.605764 -0.207118 1.326157 7 1 0 2.476872 -0.073358 -0.213571 8 6 0 -1.484985 0.199112 0.025557 9 1 0 -2.127680 0.390979 0.909448 10 1 0 -2.158828 0.187922 -0.850619 11 6 0 0.634118 -1.222784 -0.350188 12 1 0 1.099061 -2.184429 -0.101448 13 1 0 0.621183 -1.136684 -1.454455 14 6 0 -0.810365 -1.175945 0.183700 15 1 0 -1.419469 -1.938820 -0.328893 16 1 0 -0.810444 -1.456004 1.259125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6924034 4.5426474 2.5402864 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 146.3986708052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 0.004328 -0.001525 -0.035564 Ang= 4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.453765237751E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.003323113 0.004182102 -0.000769527 2 1 0.000133528 0.000190885 0.000280923 3 6 0.003581817 0.000808981 0.001451287 4 1 0.000067318 0.000014386 -0.000394920 5 6 0.003202236 -0.002392205 -0.000728848 6 1 -0.000175681 0.000007429 -0.000968433 7 1 -0.000414478 0.000206590 0.000572346 8 6 0.001667946 -0.001157626 0.000283419 9 1 -0.001733867 -0.000934747 0.000067305 10 1 -0.001134386 -0.000560865 -0.001607517 11 6 -0.006103074 0.005454881 0.001312090 12 1 0.001233917 -0.003095827 0.000009429 13 1 0.000202221 -0.000932728 0.000214405 14 6 0.002306875 -0.000830515 0.002743747 15 1 -0.000233239 -0.001530465 -0.000571930 16 1 0.000721981 0.000569724 -0.001893775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103074 RMS 0.001919119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004621286 RMS 0.001023569 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.25D-03 DEPred=-1.00D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 5.0454D-01 2.3409D+00 Trust test= 1.24D+00 RLast= 7.80D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00416 0.01223 0.01405 0.01879 Eigenvalues --- 0.02961 0.03024 0.03945 0.04253 0.04558 Eigenvalues --- 0.05177 0.05482 0.05768 0.07483 0.08003 Eigenvalues --- 0.08843 0.09165 0.09620 0.10146 0.11774 Eigenvalues --- 0.12350 0.15979 0.16026 0.19293 0.19505 Eigenvalues --- 0.21158 0.27202 0.28294 0.29059 0.31068 Eigenvalues --- 0.32086 0.32299 0.32413 0.32887 0.32920 Eigenvalues --- 0.33016 0.33271 0.34699 0.35474 0.39066 Eigenvalues --- 0.41676 0.67300 RFO step: Lambda=-1.15110593D-03 EMin= 1.09496146D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13192489 RMS(Int)= 0.10638379 Iteration 2 RMS(Cart)= 0.08962843 RMS(Int)= 0.02525695 Iteration 3 RMS(Cart)= 0.02114428 RMS(Int)= 0.00928561 Iteration 4 RMS(Cart)= 0.00048462 RMS(Int)= 0.00927381 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00927381 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00927381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06061 0.00005 0.00339 0.00072 0.00411 2.06472 R2 2.51906 0.00462 -0.00301 0.00445 0.00427 2.52333 R3 2.82701 0.00372 0.00396 0.00022 -0.00029 2.82672 R4 2.05463 0.00007 0.00454 -0.00010 0.00444 2.05908 R5 2.82851 0.00176 -0.00202 0.00353 0.00929 2.83780 R6 2.10058 -0.00097 0.00085 0.00005 0.00090 2.10148 R7 2.09475 -0.00059 -0.00107 0.00160 0.00053 2.09529 R8 2.90654 0.00004 -0.00330 0.00380 0.00418 2.91072 R9 2.09677 0.00099 -0.00417 0.00136 -0.00281 2.09397 R10 2.08887 0.00198 0.00919 -0.00177 0.00742 2.09629 R11 2.90975 0.00083 -0.00196 -0.00486 -0.01502 2.89473 R12 2.07251 0.00323 0.00884 -0.00003 0.00882 2.08132 R13 2.09324 -0.00031 -0.00373 -0.00019 -0.00392 2.08932 R14 2.91150 -0.00302 0.00002 -0.00420 -0.00542 2.90609 R15 2.08362 0.00149 0.00103 0.00220 0.00323 2.08685 R16 2.10004 -0.00197 -0.00478 -0.00032 -0.00510 2.09494 A1 2.12026 0.00061 -0.01107 0.00094 0.00456 2.12482 A2 1.99368 0.00105 -0.01252 0.00105 0.00291 1.99659 A3 2.16924 -0.00165 0.02449 -0.00203 -0.00818 2.16106 A4 2.13383 0.00015 -0.01535 -0.00009 -0.00644 2.12739 A5 2.12710 -0.00031 0.03276 0.00107 0.01583 2.14293 A6 2.02219 0.00016 -0.01750 -0.00106 -0.00975 2.01243 A7 1.90706 0.00019 -0.01505 0.00088 -0.01096 1.89609 A8 1.93259 -0.00018 -0.01582 0.00255 -0.00827 1.92432 A9 1.93429 -0.00015 0.04849 -0.00834 0.02627 1.96056 A10 1.85167 -0.00011 -0.00492 -0.00007 -0.00709 1.84459 A11 1.92454 -0.00060 -0.00910 0.00210 -0.00426 1.92029 A12 1.91204 0.00083 -0.00610 0.00332 0.00233 1.91437 A13 1.88045 0.00074 0.02645 0.00371 0.04486 1.92531 A14 1.89898 0.00013 -0.01195 -0.00258 -0.00284 1.89614 A15 2.00329 0.00043 -0.01413 -0.00520 -0.06131 1.94197 A16 1.85467 -0.00024 -0.00296 0.00062 -0.00766 1.84701 A17 1.90327 -0.00074 -0.00051 0.00264 0.01685 1.92012 A18 1.91713 -0.00035 0.00428 0.00127 0.01377 1.93090 A19 1.92360 -0.00054 -0.02356 0.01453 0.00035 1.92395 A20 1.90266 -0.00002 0.01845 -0.00375 0.01688 1.91953 A21 1.92899 0.00201 0.01482 -0.01696 -0.02178 1.90721 A22 1.87466 -0.00011 -0.01056 0.00195 -0.01160 1.86306 A23 1.92360 -0.00092 -0.00777 0.00853 0.00748 1.93108 A24 1.90937 -0.00049 0.00874 -0.00397 0.00938 1.91874 A25 1.98485 0.00002 -0.00862 -0.02301 -0.06662 1.91823 A26 1.90508 0.00028 -0.02174 0.01998 0.01215 1.91723 A27 1.90119 0.00047 0.02683 -0.00832 0.02558 1.92676 A28 1.91324 -0.00052 -0.00306 0.01368 0.02207 1.93531 A29 1.90471 -0.00028 0.00212 0.00037 0.01173 1.91644 A30 1.84989 0.00003 0.00596 -0.00143 -0.00095 1.84894 D1 0.02344 -0.00031 -0.00002 -0.00016 -0.00272 0.02072 D2 -3.13090 0.00026 -0.01108 -0.00776 -0.02307 3.12922 D3 -3.11549 -0.00070 -0.06282 0.01710 -0.04813 3.11957 D4 0.01336 -0.00013 -0.07388 0.00950 -0.06848 -0.05513 D5 -1.09484 0.00007 0.31200 0.08052 0.38738 -0.70746 D6 0.90895 0.00024 0.31635 0.08186 0.40083 1.30978 D7 3.06467 0.00019 0.30234 0.07782 0.37492 -2.84360 D8 2.04426 0.00043 0.37069 0.06438 0.42979 2.47405 D9 -2.23514 0.00060 0.37505 0.06572 0.44324 -1.79190 D10 -0.07941 0.00056 0.36103 0.06168 0.41733 0.33792 D11 -1.61610 -0.00045 -0.19510 -0.02457 -0.21777 -1.83387 D12 2.63372 -0.00033 -0.17059 -0.02649 -0.19817 2.43555 D13 0.50809 -0.00116 -0.18510 -0.02675 -0.21349 0.29460 D14 1.51351 0.00008 -0.20551 -0.03171 -0.23688 1.27663 D15 -0.51986 0.00021 -0.18100 -0.03362 -0.21727 -0.73713 D16 -2.64548 -0.00063 -0.19550 -0.03389 -0.23260 -2.87808 D17 -3.06784 0.00002 0.17518 -0.03808 0.13976 -2.92808 D18 1.16189 0.00047 0.19061 -0.04667 0.14356 1.30545 D19 -0.93726 -0.00016 0.15950 -0.02892 0.13498 -0.80228 D20 -0.95393 -0.00023 0.18218 -0.04109 0.14051 -0.81342 D21 -3.00739 0.00022 0.19761 -0.04968 0.14431 -2.86308 D22 1.17664 -0.00041 0.16650 -0.03193 0.13573 1.31238 D23 1.07772 -0.00023 0.16723 -0.03800 0.13083 1.20855 D24 -0.97573 0.00023 0.18266 -0.04659 0.13463 -0.84110 D25 -3.07489 -0.00040 0.15155 -0.02884 0.12605 -2.94883 D26 -0.38835 -0.00021 -0.35863 -0.11031 -0.46224 -0.85059 D27 -2.53067 0.00024 -0.33204 -0.12691 -0.45384 -2.98451 D28 1.74009 -0.00021 -0.34216 -0.13153 -0.47411 1.26597 D29 -2.49955 -0.00090 -0.38293 -0.11354 -0.49017 -2.98972 D30 1.64131 -0.00046 -0.35634 -0.13015 -0.48176 1.15955 D31 -0.37112 -0.00091 -0.36646 -0.13476 -0.50204 -0.87316 D32 1.75766 0.00001 -0.38149 -0.11650 -0.49872 1.25894 D33 -0.38466 0.00045 -0.35490 -0.13311 -0.49032 -0.87498 D34 -2.39709 0.00001 -0.36502 -0.13773 -0.51060 -2.90768 D35 0.89220 0.00065 0.12110 0.09815 0.21004 1.10225 D36 3.03004 0.00064 0.08425 0.11817 0.19537 -3.05779 D37 -1.23428 0.00023 0.09089 0.12427 0.21378 -1.02049 D38 3.02278 0.00069 0.09613 0.11084 0.20095 -3.05945 D39 -1.12257 0.00069 0.05928 0.13085 0.18628 -0.93629 D40 0.89630 0.00028 0.06592 0.13696 0.20470 1.10100 D41 -1.20293 -0.00027 0.08392 0.11588 0.19696 -1.00597 D42 0.93490 -0.00028 0.04708 0.13590 0.18228 1.11719 D43 2.95378 -0.00069 0.05372 0.14200 0.20070 -3.12871 Item Value Threshold Converged? Maximum Force 0.004621 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.839424 0.001800 NO RMS Displacement 0.221545 0.001200 NO Predicted change in Energy=-2.213876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637040 1.298276 0.062533 2 1 0 -1.197481 2.236094 0.076126 3 6 0 0.694223 1.273916 0.163218 4 1 0 1.279268 2.185392 0.282382 5 6 0 1.486437 -0.001817 0.162716 6 1 0 1.828254 -0.208314 1.200595 7 1 0 2.410088 0.120140 -0.438436 8 6 0 -1.479952 0.077509 -0.129186 9 1 0 -2.417439 0.161670 0.455514 10 1 0 -1.790511 0.024517 -1.192819 11 6 0 0.673154 -1.195579 -0.372065 12 1 0 1.197310 -2.140224 -0.157667 13 1 0 0.578614 -1.126142 -1.471446 14 6 0 -0.721667 -1.190440 0.275535 15 1 0 -1.297973 -2.083632 -0.023773 16 1 0 -0.623938 -1.246717 1.378378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092603 0.000000 3 C 1.335286 2.124126 0.000000 4 H 2.123098 2.485839 1.089618 0.000000 5 C 2.491873 3.495591 1.501699 2.200255 0.000000 6 H 3.105265 4.049028 2.135225 2.621894 1.112057 7 H 3.305141 4.213856 2.153457 2.462437 1.108778 8 C 1.495837 2.186648 2.498785 3.496549 2.981771 9 H 2.148518 2.436282 3.317374 4.217947 3.918253 10 H 2.128114 2.617819 3.094146 4.033503 3.546344 11 C 2.850403 3.934022 2.526931 3.496662 1.540288 12 H 3.903409 4.994180 3.465893 4.348714 2.181518 13 H 3.115879 4.105376 2.906160 3.812228 2.181452 14 C 2.499247 3.465154 2.844364 3.924287 2.510233 15 H 3.446967 4.322049 3.908572 4.996045 3.481618 16 H 2.865067 3.762284 3.093179 4.074650 2.735195 6 7 8 9 10 6 H 0.000000 7 H 1.769981 0.000000 8 C 3.576903 3.902545 0.000000 9 H 4.326424 4.909775 1.108079 0.000000 10 H 4.344894 4.268872 1.109311 1.768856 0.000000 11 C 2.186826 2.180014 2.513088 3.475454 2.869132 12 H 2.444430 2.580486 3.476619 4.329102 3.832065 13 H 3.089305 2.444304 2.736445 3.787871 2.648472 14 C 2.884857 3.469187 1.531825 2.176290 2.185089 15 H 3.845671 4.333390 2.171349 2.554271 2.460398 16 H 2.668920 3.791362 2.181533 2.460057 3.096447 11 12 13 14 15 11 C 0.000000 12 H 1.101390 0.000000 13 H 1.105621 1.771204 0.000000 14 C 1.537835 2.184543 2.178717 0.000000 15 H 2.189814 2.499514 2.556193 1.104312 0.000000 16 H 2.179246 2.544550 3.095507 1.108594 1.766571 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 -0.676665 1.289957 -0.035501 2 1 0 -1.264760 2.210005 -0.073419 3 6 0 0.656110 1.310856 0.043642 4 1 0 1.215255 2.244762 0.093067 5 6 0 1.486199 0.061341 0.112658 6 1 0 1.849875 -0.066576 1.155754 7 1 0 2.396482 0.170288 -0.510964 8 6 0 -1.485344 0.035319 -0.132722 9 1 0 -2.415900 0.130479 0.461290 10 1 0 -1.810376 -0.096369 -1.185140 11 6 0 0.701083 -1.188026 -0.329115 12 1 0 1.256600 -2.100966 -0.062655 13 1 0 0.587724 -1.193686 -1.428894 14 6 0 -0.683211 -1.180810 0.340671 15 1 0 -1.236922 -2.108053 0.110171 16 1 0 -0.567008 -1.161704 1.442993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7420631 4.5534321 2.5715923 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 146.6498653295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998855 0.012539 -0.004222 -0.045973 Ang= 5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579068817146E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.002743415 0.007555080 -0.002226237 2 1 0.001453566 -0.000775840 0.000509823 3 6 0.002223080 -0.000858009 0.001589889 4 1 -0.000297357 -0.000892735 -0.000210846 5 6 0.002348557 -0.000357117 -0.001774882 6 1 -0.000571585 -0.000081417 -0.000898892 7 1 -0.000614861 0.000163853 0.000135635 8 6 -0.002007992 0.000240578 0.002645853 9 1 -0.000104048 -0.000102082 0.000071578 10 1 -0.000123432 -0.000849768 -0.000539377 11 6 -0.000882366 0.002312813 0.004224239 12 1 0.000432058 -0.000996420 0.000047960 13 1 0.000237246 -0.000085619 0.000001901 14 6 0.000105734 -0.005194452 -0.002123693 15 1 0.000743899 -0.000821145 -0.000423794 16 1 -0.000199085 0.000742279 -0.001029156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007555080 RMS 0.001848160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004767458 RMS 0.000974300 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 Update second derivatives using D2CorX and points 18 19 DE= -1.25D-03 DEPred=-2.21D-03 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 1.99D+00 DXNew= 8.4853D-01 5.9726D+00 Trust test= 5.66D-01 RLast= 1.99D+00 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00389 0.01175 0.01386 0.01854 Eigenvalues --- 0.03011 0.03161 0.04137 0.04200 0.04564 Eigenvalues --- 0.05233 0.05496 0.05745 0.07036 0.07774 Eigenvalues --- 0.08292 0.09170 0.09403 0.09595 0.11678 Eigenvalues --- 0.11978 0.15946 0.16014 0.17931 0.18690 Eigenvalues --- 0.20218 0.27445 0.28111 0.28892 0.31016 Eigenvalues --- 0.31865 0.32264 0.32401 0.32860 0.32920 Eigenvalues --- 0.33027 0.33112 0.34421 0.35477 0.37761 Eigenvalues --- 0.41432 0.64653 RFO step: Lambda=-6.27684591D-04 EMin= 1.05851623D-03 Quartic linear search produced a step of -0.21157. Iteration 1 RMS(Cart)= 0.04234976 RMS(Int)= 0.00151981 Iteration 2 RMS(Cart)= 0.00128344 RMS(Int)= 0.00120061 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00120061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 -0.00141 -0.00087 -0.00510 -0.00597 2.05875 R2 2.52333 0.00298 -0.00090 0.00413 0.00304 2.52636 R3 2.82672 0.00477 0.00006 0.01173 0.01250 2.83922 R4 2.05908 -0.00093 -0.00094 -0.00252 -0.00346 2.05562 R5 2.83780 0.00064 -0.00196 0.00387 0.00097 2.83877 R6 2.10148 -0.00100 -0.00019 -0.00341 -0.00360 2.09788 R7 2.09529 -0.00057 -0.00011 -0.00349 -0.00360 2.09169 R8 2.91072 -0.00068 -0.00089 -0.00667 -0.00810 2.90262 R9 2.09397 0.00012 0.00059 0.00070 0.00130 2.09526 R10 2.09629 0.00059 -0.00157 0.00626 0.00469 2.10098 R11 2.89473 0.00342 0.00318 0.00762 0.01184 2.90657 R12 2.08132 0.00107 -0.00187 0.01489 0.01302 2.09435 R13 2.08932 -0.00003 0.00083 -0.00156 -0.00073 2.08859 R14 2.90609 -0.00097 0.00115 -0.00604 -0.00501 2.90108 R15 2.08685 0.00039 -0.00068 0.00742 0.00674 2.09358 R16 2.09494 -0.00108 0.00108 -0.01003 -0.00895 2.08599 A1 2.12482 0.00037 -0.00097 0.00113 -0.00194 2.12288 A2 1.99659 0.00223 -0.00061 0.01230 0.00959 2.00618 A3 2.16106 -0.00259 0.00173 -0.01282 -0.00702 2.15405 A4 2.12739 -0.00037 0.00136 -0.00511 -0.00501 2.12238 A5 2.14293 0.00123 -0.00335 0.01306 0.01218 2.15511 A6 2.01243 -0.00085 0.00206 -0.00771 -0.00689 2.00554 A7 1.89609 -0.00006 0.00232 -0.00257 -0.00076 1.89533 A8 1.92432 -0.00020 0.00175 -0.00442 -0.00323 1.92109 A9 1.96056 0.00041 -0.00556 0.00694 0.00311 1.96368 A10 1.84459 0.00022 0.00150 0.00123 0.00299 1.84758 A11 1.92029 -0.00062 0.00090 -0.00933 -0.00874 1.91155 A12 1.91437 0.00024 -0.00049 0.00760 0.00644 1.92081 A13 1.92531 0.00031 -0.00949 0.01675 0.00530 1.93061 A14 1.89614 -0.00025 0.00060 -0.00344 -0.00432 1.89181 A15 1.94197 0.00081 0.01297 0.00645 0.02499 1.96696 A16 1.84701 0.00019 0.00162 -0.00613 -0.00380 1.84321 A17 1.92012 -0.00016 -0.00356 0.00204 -0.00393 1.91619 A18 1.93090 -0.00095 -0.00291 -0.01633 -0.02020 1.91070 A19 1.92395 -0.00023 -0.00007 -0.00352 -0.00471 1.91924 A20 1.91953 -0.00083 -0.00357 -0.00405 -0.00785 1.91168 A21 1.90721 0.00177 0.00461 0.02706 0.03359 1.94080 A22 1.86306 0.00019 0.00245 -0.01301 -0.01033 1.85273 A23 1.93108 -0.00048 -0.00158 -0.00768 -0.00994 1.92114 A24 1.91874 -0.00049 -0.00198 0.00010 -0.00253 1.91621 A25 1.91823 -0.00010 0.01409 0.00592 0.02430 1.94253 A26 1.91723 0.00110 -0.00257 0.00916 0.00481 1.92204 A27 1.92676 -0.00077 -0.00541 -0.01139 -0.01746 1.90930 A28 1.93531 -0.00023 -0.00467 -0.00622 -0.01229 1.92302 A29 1.91644 -0.00019 -0.00248 -0.00512 -0.00884 1.90760 A30 1.84894 0.00019 0.00020 0.00742 0.00838 1.85732 D1 0.02072 -0.00033 0.00057 -0.02720 -0.02618 -0.00546 D2 3.12922 -0.00008 0.00488 -0.01838 -0.01286 3.11636 D3 3.11957 -0.00011 0.01018 -0.00842 0.00204 3.12161 D4 -0.05513 0.00013 0.01449 0.00039 0.01537 -0.03976 D5 -0.70746 0.00021 -0.08196 0.05796 -0.02309 -0.73055 D6 1.30978 0.00047 -0.08480 0.05787 -0.02722 1.28256 D7 -2.84360 -0.00036 -0.07932 0.03929 -0.03947 -2.88306 D8 2.47405 0.00004 -0.09093 0.04063 -0.04937 2.42468 D9 -1.79190 0.00030 -0.09378 0.04054 -0.05349 -1.84539 D10 0.33792 -0.00054 -0.08829 0.02195 -0.06574 0.27217 D11 -1.83387 -0.00008 0.04607 -0.03794 0.00796 -1.82592 D12 2.43555 -0.00020 0.04193 -0.03553 0.00658 2.44213 D13 0.29460 -0.00065 0.04517 -0.04698 -0.00158 0.29303 D14 1.27663 0.00015 0.05012 -0.02965 0.02047 1.29710 D15 -0.73713 0.00003 0.04597 -0.02724 0.01909 -0.71804 D16 -2.87808 -0.00041 0.04921 -0.03869 0.01094 -2.86714 D17 -2.92808 -0.00002 -0.02957 0.05590 0.02616 -2.90192 D18 1.30545 0.00038 -0.03037 0.07639 0.04615 1.35160 D19 -0.80228 0.00039 -0.02856 0.06171 0.03280 -0.76948 D20 -0.81342 -0.00026 -0.02973 0.05077 0.02118 -0.79225 D21 -2.86308 0.00014 -0.03053 0.07126 0.04116 -2.82192 D22 1.31238 0.00014 -0.02872 0.05657 0.02781 1.34019 D23 1.20855 -0.00021 -0.02768 0.05129 0.02346 1.23201 D24 -0.84110 0.00019 -0.02848 0.07178 0.04344 -0.79766 D25 -2.94883 0.00020 -0.02667 0.05710 0.03010 -2.91874 D26 -0.85059 0.00127 0.09779 0.00341 0.10087 -0.74972 D27 -2.98451 0.00090 0.09602 0.00128 0.09685 -2.88765 D28 1.26597 0.00047 0.10031 -0.00651 0.09412 1.36009 D29 -2.98972 0.00043 0.10370 -0.02369 0.07949 -2.91023 D30 1.15955 0.00006 0.10192 -0.02581 0.07547 1.23503 D31 -0.87316 -0.00037 0.10621 -0.03360 0.07274 -0.80042 D32 1.25894 0.00085 0.10551 -0.00769 0.09813 1.35707 D33 -0.87498 0.00049 0.10373 -0.00982 0.09412 -0.78086 D34 -2.90768 0.00005 0.10802 -0.01761 0.09138 -2.81631 D35 1.10225 -0.00118 -0.04444 -0.04323 -0.08641 1.01584 D36 -3.05779 -0.00002 -0.04133 -0.03184 -0.07220 -3.12998 D37 -1.02049 -0.00004 -0.04523 -0.02957 -0.07447 -1.09497 D38 -3.05945 -0.00061 -0.04252 -0.03478 -0.07656 -3.13601 D39 -0.93629 0.00055 -0.03941 -0.02339 -0.06236 -0.99865 D40 1.10100 0.00053 -0.04331 -0.02111 -0.06463 1.03637 D41 -1.00597 -0.00097 -0.04167 -0.05537 -0.09663 -1.10259 D42 1.11719 0.00019 -0.03857 -0.04398 -0.08242 1.03477 D43 -3.12871 0.00017 -0.04246 -0.04170 -0.08469 3.06979 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.190831 0.001800 NO RMS Displacement 0.042198 0.001200 NO Predicted change in Energy=-5.672462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636767 1.316830 0.052598 2 1 0 -1.185383 2.257929 0.068164 3 6 0 0.696292 1.280705 0.147122 4 1 0 1.286150 2.190119 0.238288 5 6 0 1.491780 0.006489 0.161615 6 1 0 1.830793 -0.187380 1.200807 7 1 0 2.413271 0.127122 -0.439610 8 6 0 -1.489084 0.088939 -0.099699 9 1 0 -2.401738 0.167265 0.525033 10 1 0 -1.849127 0.039931 -1.150436 11 6 0 0.684257 -1.196719 -0.347790 12 1 0 1.208504 -2.139405 -0.093241 13 1 0 0.628730 -1.164026 -1.451143 14 6 0 -0.732284 -1.205241 0.243927 15 1 0 -1.295214 -2.085339 -0.124756 16 1 0 -0.668834 -1.312571 1.340723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089444 0.000000 3 C 1.336895 2.121769 0.000000 4 H 2.120076 2.478309 1.087785 0.000000 5 C 2.501918 3.499275 1.502211 2.194631 0.000000 6 H 3.109644 4.044717 2.133686 2.622132 1.110150 7 H 3.310651 4.212895 2.150122 2.446611 1.106874 8 C 1.502450 2.196573 2.501419 3.497301 2.993432 9 H 2.158661 2.461529 3.313662 4.216003 3.913746 10 H 2.132505 2.616306 3.114857 4.047447 3.589465 11 C 2.867638 3.950085 2.526403 3.489475 1.536000 12 H 3.920696 5.009321 3.466596 4.342893 2.179462 13 H 3.165023 4.160418 2.921597 3.812698 2.171624 14 C 2.531121 3.497104 2.868820 3.950010 2.534073 15 H 3.469837 4.348938 3.920493 5.007473 3.496439 16 H 2.928147 3.825533 3.164385 4.160067 2.792574 6 7 8 9 10 6 H 0.000000 7 H 1.768943 0.000000 8 C 3.576206 3.917317 0.000000 9 H 4.300786 4.910851 1.108766 0.000000 10 H 4.372851 4.322142 1.111792 1.768838 0.000000 11 C 2.175193 2.179558 2.537297 3.485060 2.931140 12 H 2.423264 2.590092 3.498934 4.328607 3.900804 13 H 3.071096 2.423809 2.807393 3.855041 2.771229 14 C 2.919080 3.483810 1.538091 2.179419 2.177622 15 H 3.889895 4.329778 2.183048 2.592460 2.423966 16 H 2.744771 3.839488 2.170680 2.420376 3.070541 11 12 13 14 15 11 C 0.000000 12 H 1.108281 0.000000 13 H 1.105233 1.769576 0.000000 14 C 1.535185 2.180139 2.174240 0.000000 15 H 2.181214 2.504500 2.511907 1.107876 0.000000 16 H 2.166877 2.502860 3.082248 1.103860 1.771200 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 -0.674647 1.306011 -0.041431 2 1 0 -1.249385 2.230909 -0.075017 3 6 0 0.659903 1.312284 0.037456 4 1 0 1.224876 2.241401 0.066175 5 6 0 1.491146 0.063593 0.117736 6 1 0 1.847469 -0.057925 1.162102 7 1 0 2.401862 0.173055 -0.501766 8 6 0 -1.493677 0.048221 -0.108617 9 1 0 -2.400904 0.138941 0.522311 10 1 0 -1.864300 -0.073877 -1.149680 11 6 0 0.712070 -1.189851 -0.307957 12 1 0 1.265614 -2.100728 -0.004348 13 1 0 0.642907 -1.225232 -1.410456 14 6 0 -0.696741 -1.201622 0.301883 15 1 0 -1.238830 -2.117468 -0.005942 16 1 0 -0.617629 -1.240892 1.402204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7038575 4.5341177 2.5356322 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 146.3607869358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001935 0.001722 0.000868 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611244685601E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 -0.001204696 -0.001160397 0.000606348 2 1 0.000188481 -0.000525441 -0.000391003 3 6 0.000158333 -0.000881473 0.000175899 4 1 0.000246035 0.000245999 0.000208098 5 6 -0.001135119 0.000937408 0.000629059 6 1 0.000193755 0.000378569 0.000412743 7 1 0.000057110 -0.000222220 -0.000474348 8 6 0.000573168 -0.000274855 -0.001524753 9 1 0.001181962 0.000418689 0.000099440 10 1 0.000124452 0.000295920 0.000276664 11 6 0.000377652 -0.001645806 -0.000113904 12 1 -0.000738700 0.001214586 -0.000308742 13 1 -0.000389530 0.000149260 -0.000796766 14 6 -0.000129353 0.000029836 -0.000898301 15 1 0.000708035 0.001368488 0.000420613 16 1 -0.000211586 -0.000328563 0.001678955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678955 RMS 0.000713653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923577 RMS 0.000475462 Search for a local minimum. Step number 20 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 19 20 DE= -3.22D-04 DEPred=-5.67D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.4270D+00 1.1916D+00 Trust test= 5.67D-01 RLast= 3.97D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 0 Eigenvalues --- 0.00120 0.00452 0.01188 0.01382 0.01864 Eigenvalues --- 0.02996 0.03087 0.04091 0.04401 0.04573 Eigenvalues --- 0.05217 0.05463 0.05714 0.07403 0.08096 Eigenvalues --- 0.08513 0.09378 0.09452 0.09735 0.11814 Eigenvalues --- 0.12153 0.15974 0.16005 0.18205 0.19073 Eigenvalues --- 0.20323 0.27557 0.28202 0.28990 0.31028 Eigenvalues --- 0.31932 0.32238 0.32405 0.32917 0.32926 Eigenvalues --- 0.33058 0.33307 0.33888 0.35597 0.38385 Eigenvalues --- 0.41860 0.64398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-4.34324483D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76579 0.23421 Iteration 1 RMS(Cart)= 0.01071405 RMS(Int)= 0.00010895 Iteration 2 RMS(Cart)= 0.00008174 RMS(Int)= 0.00008171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05875 -0.00055 0.00140 -0.00187 -0.00047 2.05828 R2 2.52636 -0.00037 -0.00071 0.00081 0.00002 2.52639 R3 2.83922 -0.00192 -0.00293 -0.00083 -0.00374 2.83548 R4 2.05562 0.00036 0.00081 0.00016 0.00097 2.05659 R5 2.83877 -0.00117 -0.00023 -0.00306 -0.00339 2.83538 R6 2.09788 0.00038 0.00084 0.00036 0.00121 2.09909 R7 2.09169 0.00028 0.00084 0.00085 0.00169 2.09338 R8 2.90262 0.00034 0.00190 0.00089 0.00276 2.90538 R9 2.09526 -0.00089 -0.00030 -0.00194 -0.00224 2.09302 R10 2.10098 -0.00031 -0.00110 -0.00123 -0.00233 2.09865 R11 2.90657 -0.00094 -0.00277 0.00138 -0.00131 2.90526 R12 2.09435 -0.00145 -0.00305 -0.00473 -0.00778 2.08657 R13 2.08859 0.00082 0.00017 0.00233 0.00250 2.09109 R14 2.90108 -0.00055 0.00117 -0.00160 -0.00035 2.90073 R15 2.09358 -0.00159 -0.00158 -0.00432 -0.00590 2.08768 R16 2.08599 0.00169 0.00210 0.00458 0.00668 2.09267 A1 2.12288 0.00005 0.00046 -0.00066 -0.00026 2.12262 A2 2.00618 -0.00024 -0.00225 0.00006 -0.00224 2.00393 A3 2.15405 0.00019 0.00164 0.00065 0.00246 2.15651 A4 2.12238 0.00021 0.00117 0.00101 0.00216 2.12454 A5 2.15511 -0.00025 -0.00285 -0.00080 -0.00361 2.15151 A6 2.00554 0.00004 0.00161 -0.00010 0.00150 2.00704 A7 1.89533 -0.00018 0.00018 -0.00028 -0.00009 1.89525 A8 1.92109 0.00003 0.00076 0.00022 0.00091 1.92200 A9 1.96368 0.00006 -0.00073 -0.00084 -0.00152 1.96216 A10 1.84758 0.00007 -0.00070 0.00154 0.00085 1.84843 A11 1.91155 0.00033 0.00205 0.00387 0.00589 1.91744 A12 1.92081 -0.00031 -0.00151 -0.00427 -0.00579 1.91503 A13 1.93061 -0.00071 -0.00124 -0.01007 -0.01142 1.91919 A14 1.89181 -0.00005 0.00101 0.00151 0.00240 1.89421 A15 1.96696 0.00032 -0.00585 0.00488 -0.00067 1.96629 A16 1.84321 0.00024 0.00089 0.00396 0.00492 1.84813 A17 1.91619 -0.00001 0.00092 -0.00234 -0.00151 1.91468 A18 1.91070 0.00020 0.00473 0.00217 0.00682 1.91752 A19 1.91924 0.00014 0.00110 0.00166 0.00269 1.92193 A20 1.91168 0.00027 0.00184 -0.00141 0.00037 1.91206 A21 1.94080 -0.00045 -0.00787 0.00033 -0.00732 1.93349 A22 1.85273 0.00001 0.00242 0.00238 0.00486 1.85759 A23 1.92114 0.00003 0.00233 0.00074 0.00299 1.92413 A24 1.91621 0.00002 0.00059 -0.00365 -0.00308 1.91313 A25 1.94253 -0.00035 -0.00569 0.00126 -0.00403 1.93850 A26 1.92204 -0.00008 -0.00113 -0.00051 -0.00178 1.92025 A27 1.90930 0.00014 0.00409 -0.00068 0.00328 1.91258 A28 1.92302 0.00001 0.00288 -0.00235 0.00041 1.92343 A29 1.90760 0.00041 0.00207 0.00271 0.00466 1.91226 A30 1.85732 -0.00010 -0.00196 -0.00047 -0.00236 1.85496 D1 -0.00546 0.00008 0.00613 0.00315 0.00928 0.00382 D2 3.11636 0.00024 0.00301 0.00994 0.01298 3.12934 D3 3.12161 -0.00008 -0.00048 0.00664 0.00617 3.12778 D4 -0.03976 0.00008 -0.00360 0.01343 0.00986 -0.02989 D5 -0.73055 -0.00018 0.00541 -0.03020 -0.02476 -0.75532 D6 1.28256 -0.00030 0.00637 -0.03007 -0.02373 1.25883 D7 -2.88306 0.00013 0.00924 -0.02316 -0.01388 -2.89695 D8 2.42468 -0.00003 0.01156 -0.03347 -0.02186 2.40283 D9 -1.84539 -0.00015 0.01253 -0.03334 -0.02083 -1.86622 D10 0.27217 0.00028 0.01540 -0.02642 -0.01098 0.26120 D11 -1.82592 -0.00037 -0.00186 0.00121 -0.00069 -1.82661 D12 2.44213 -0.00037 -0.00154 -0.00060 -0.00217 2.43996 D13 0.29303 -0.00003 0.00037 0.00535 0.00570 0.29873 D14 1.29710 -0.00022 -0.00479 0.00759 0.00279 1.29989 D15 -0.71804 -0.00022 -0.00447 0.00579 0.00132 -0.71672 D16 -2.86714 0.00012 -0.00256 0.01174 0.00918 -2.85795 D17 -2.90192 -0.00004 -0.00613 -0.01222 -0.01840 -2.92031 D18 1.35160 -0.00029 -0.01081 -0.01523 -0.02605 1.32554 D19 -0.76948 -0.00021 -0.00768 -0.00992 -0.01770 -0.78718 D20 -0.79225 0.00001 -0.00496 -0.01044 -0.01541 -0.80765 D21 -2.82192 -0.00024 -0.00964 -0.01345 -0.02306 -2.84498 D22 1.34019 -0.00016 -0.00651 -0.00814 -0.01471 1.32548 D23 1.23201 0.00011 -0.00549 -0.00878 -0.01430 1.21771 D24 -0.79766 -0.00014 -0.01018 -0.01179 -0.02195 -0.81961 D25 -2.91874 -0.00006 -0.00705 -0.00648 -0.01360 -2.93233 D26 -0.74972 -0.00061 -0.02362 0.02116 -0.00256 -0.75228 D27 -2.88765 -0.00033 -0.02268 0.02365 0.00089 -2.88676 D28 1.36009 -0.00024 -0.02204 0.02491 0.00286 1.36295 D29 -2.91023 0.00008 -0.01862 0.03249 0.01380 -2.89643 D30 1.23503 0.00036 -0.01768 0.03497 0.01725 1.25227 D31 -0.80042 0.00046 -0.01704 0.03623 0.01921 -0.78121 D32 1.35707 -0.00032 -0.02298 0.02780 0.00483 1.36190 D33 -0.78086 -0.00003 -0.02204 0.03029 0.00828 -0.77258 D34 -2.81631 0.00006 -0.02140 0.03155 0.01024 -2.80607 D35 1.01584 0.00028 0.02024 -0.00494 0.01533 1.03117 D36 -3.12998 -0.00007 0.01691 -0.00637 0.01060 -3.11938 D37 -1.09497 0.00006 0.01744 -0.00670 0.01072 -1.08424 D38 -3.13601 0.00017 0.01793 -0.00211 0.01585 -3.12016 D39 -0.99865 -0.00017 0.01460 -0.00354 0.01112 -0.98753 D40 1.03637 -0.00005 0.01514 -0.00387 0.01124 1.04761 D41 -1.10259 0.00022 0.02263 -0.00094 0.02168 -1.08092 D42 1.03477 -0.00013 0.01930 -0.00236 0.01695 1.05172 D43 3.06979 0.00000 0.01984 -0.00270 0.01707 3.08686 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.047288 0.001800 NO RMS Displacement 0.010728 0.001200 NO Predicted change in Energy=-6.818029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635437 1.312368 0.044329 2 1 0 -1.184747 2.252900 0.043140 3 6 0 0.696943 1.279023 0.149080 4 1 0 1.286751 2.189017 0.240909 5 6 0 1.489370 0.005100 0.169990 6 1 0 1.820997 -0.188573 1.212280 7 1 0 2.415469 0.122515 -0.426420 8 6 0 -1.486957 0.085540 -0.101323 9 1 0 -2.388183 0.172888 0.536560 10 1 0 -1.858112 0.035614 -1.146832 11 6 0 0.683842 -1.195290 -0.353438 12 1 0 1.207623 -2.137459 -0.114377 13 1 0 0.618639 -1.144694 -1.456912 14 6 0 -0.729120 -1.206148 0.246269 15 1 0 -1.291555 -2.084408 -0.118162 16 1 0 -0.664177 -1.313745 1.346508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 C 1.336908 2.121419 0.000000 4 H 2.121783 2.480221 1.088299 0.000000 5 C 2.497908 3.495655 1.500420 2.194443 0.000000 6 H 3.106606 4.045019 2.132541 2.623341 1.110790 7 H 3.308381 4.209582 2.149894 2.447399 1.107768 8 C 1.500469 2.193092 2.501305 3.497884 2.989750 9 H 2.147749 2.453197 3.300255 4.202062 3.898455 10 H 2.131642 2.604959 3.123101 4.056246 3.597303 11 C 2.861305 3.941943 2.524861 3.488593 1.537462 12 H 3.914507 5.002349 3.464470 4.341761 2.179634 13 H 3.140634 4.128680 2.908564 3.800342 2.174169 14 C 2.528335 3.494835 2.866911 3.948533 2.528763 15 H 3.463377 4.341620 3.916403 5.003874 3.490361 16 H 2.931376 3.832848 3.163689 4.159064 2.785913 6 7 8 9 10 6 H 0.000000 7 H 1.770737 0.000000 8 C 3.569769 3.916118 0.000000 9 H 4.278370 4.899484 1.107580 0.000000 10 H 4.376244 4.334748 1.110557 1.770206 0.000000 11 C 2.181301 2.177262 2.533072 3.478699 2.933620 12 H 2.436063 2.581423 3.493230 4.323337 3.897042 13 H 3.079678 2.428236 2.790095 3.840694 2.761081 14 C 2.910624 3.479410 1.537398 2.176810 2.181129 15 H 3.879723 4.325224 2.178793 2.593576 2.423559 16 H 2.731321 3.832797 2.175128 2.416256 3.076198 11 12 13 14 15 11 C 0.000000 12 H 1.104164 0.000000 13 H 1.106556 1.770561 0.000000 14 C 1.535001 2.179078 2.172799 0.000000 15 H 2.179009 2.499744 2.514787 1.104755 0.000000 16 H 2.172787 2.513230 3.087613 1.107394 1.769968 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 -0.656883 1.310955 -0.046167 2 1 0 -1.220528 2.241737 -0.094050 3 6 0 0.677257 1.303117 0.039450 4 1 0 1.254317 2.225376 0.068339 5 6 0 1.489376 0.044239 0.122810 6 1 0 1.839334 -0.082747 1.169355 7 1 0 2.404629 0.139614 -0.493927 8 6 0 -1.491527 0.065487 -0.106042 9 1 0 -2.384444 0.177304 0.539659 10 1 0 -1.877312 -0.051437 -1.140854 11 6 0 0.694712 -1.196478 -0.316417 12 1 0 1.236381 -2.115220 -0.030606 13 1 0 0.612407 -1.212064 -1.419797 14 6 0 -0.708881 -1.192337 0.304982 15 1 0 -1.263099 -2.098618 0.001700 16 1 0 -0.626008 -1.233840 1.408490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7100928 4.5407525 2.5435343 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 146.4322832192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000401 -0.000715 0.006360 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617548087448E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000147306 0.000641893 0.000062049 2 1 0.000165188 -0.000170412 -0.000056059 3 6 -0.000204519 -0.000103898 -0.000050869 4 1 -0.000027142 0.000044356 0.000136218 5 6 0.000309690 -0.000324542 -0.000079095 6 1 -0.000053519 -0.000044866 -0.000127095 7 1 -0.000023565 -0.000011204 -0.000047503 8 6 0.000334981 -0.000187135 -0.000122576 9 1 -0.000163637 -0.000083831 0.000146499 10 1 0.000073772 -0.000128304 -0.000016138 11 6 -0.000347527 0.000571197 0.000439628 12 1 0.000143334 -0.000196696 -0.000007321 13 1 0.000034196 -0.000006220 -0.000194013 14 6 -0.000036697 -0.000107304 0.000094657 15 1 -0.000040550 -0.000048407 0.000002438 16 1 -0.000016698 0.000155372 -0.000180819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641893 RMS 0.000197170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245636 RMS 0.000094981 Search for a local minimum. Step number 21 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 19 20 21 DE= -6.30D-05 DEPred=-6.82D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 2.0040D+00 2.9792D-01 Trust test= 9.25D-01 RLast= 9.93D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00147 0.00449 0.01101 0.01381 0.01853 Eigenvalues --- 0.03014 0.03068 0.04072 0.04393 0.04603 Eigenvalues --- 0.05218 0.05448 0.05721 0.07395 0.08026 Eigenvalues --- 0.08517 0.09320 0.09437 0.09825 0.11807 Eigenvalues --- 0.12147 0.15976 0.16023 0.17961 0.19090 Eigenvalues --- 0.20499 0.27573 0.28607 0.28784 0.31051 Eigenvalues --- 0.31943 0.32065 0.32404 0.32806 0.32921 Eigenvalues --- 0.33059 0.33480 0.34256 0.35498 0.39113 Eigenvalues --- 0.41461 0.64376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.16142616D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78436 0.14645 0.06920 Iteration 1 RMS(Cart)= 0.00910595 RMS(Int)= 0.00004420 Iteration 2 RMS(Cart)= 0.00005246 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00023 0.00051 -0.00141 -0.00090 2.05738 R2 2.52639 -0.00003 -0.00022 0.00048 0.00025 2.52664 R3 2.83548 0.00023 -0.00006 0.00074 0.00069 2.83616 R4 2.05659 0.00003 0.00003 0.00007 0.00010 2.05668 R5 2.83538 0.00021 0.00066 0.00014 0.00079 2.83617 R6 2.09909 -0.00013 -0.00001 -0.00031 -0.00032 2.09876 R7 2.09338 0.00000 -0.00012 0.00002 -0.00009 2.09328 R8 2.90538 -0.00025 -0.00004 -0.00072 -0.00076 2.90462 R9 2.09302 0.00021 0.00039 -0.00025 0.00014 2.09316 R10 2.09865 0.00000 0.00018 0.00019 0.00037 2.09902 R11 2.90526 -0.00021 -0.00054 -0.00021 -0.00073 2.90454 R12 2.08657 0.00023 0.00078 0.00035 0.00113 2.08770 R13 2.09109 0.00019 -0.00049 0.00104 0.00055 2.09163 R14 2.90073 -0.00015 0.00042 -0.00110 -0.00066 2.90007 R15 2.08768 0.00006 0.00081 -0.00064 0.00016 2.08785 R16 2.09267 -0.00020 -0.00082 0.00022 -0.00061 2.09207 A1 2.12262 0.00006 0.00019 0.00034 0.00053 2.12315 A2 2.00393 0.00017 -0.00018 0.00185 0.00167 2.00560 A3 2.15651 -0.00024 -0.00005 -0.00218 -0.00219 2.15432 A4 2.12454 -0.00008 -0.00012 -0.00062 -0.00074 2.12380 A5 2.15151 0.00008 -0.00007 0.00151 0.00145 2.15296 A6 2.00704 0.00000 0.00015 -0.00087 -0.00071 2.00633 A7 1.89525 0.00007 0.00007 -0.00027 -0.00019 1.89506 A8 1.92200 0.00003 0.00003 -0.00037 -0.00035 1.92165 A9 1.96216 -0.00008 0.00011 0.00068 0.00078 1.96294 A10 1.84843 0.00002 -0.00039 0.00073 0.00033 1.84876 A11 1.91744 -0.00008 -0.00067 -0.00008 -0.00075 1.91669 A12 1.91503 0.00005 0.00080 -0.00067 0.00013 1.91516 A13 1.91919 0.00001 0.00210 -0.00031 0.00176 1.92095 A14 1.89421 0.00003 -0.00022 0.00092 0.00068 1.89489 A15 1.96629 0.00015 -0.00158 -0.00039 -0.00192 1.96437 A16 1.84813 0.00007 -0.00080 0.00101 0.00023 1.84836 A17 1.91468 -0.00013 0.00060 -0.00056 0.00003 1.91471 A18 1.91752 -0.00013 -0.00007 -0.00057 -0.00065 1.91687 A19 1.92193 -0.00010 -0.00025 -0.00006 -0.00032 1.92161 A20 1.91206 -0.00003 0.00046 -0.00048 -0.00003 1.91202 A21 1.93349 0.00016 -0.00075 0.00168 0.00098 1.93447 A22 1.85759 0.00000 -0.00033 -0.00108 -0.00140 1.85618 A23 1.92413 -0.00001 0.00004 0.00043 0.00046 1.92459 A24 1.91313 -0.00004 0.00084 -0.00062 0.00022 1.91335 A25 1.93850 -0.00008 -0.00081 -0.00246 -0.00319 1.93530 A26 1.92025 0.00001 0.00005 0.00112 0.00114 1.92140 A27 1.91258 -0.00003 0.00050 -0.00092 -0.00045 1.91213 A28 1.92343 0.00003 0.00076 0.00014 0.00088 1.92431 A29 1.91226 0.00006 -0.00039 0.00147 0.00105 1.91331 A30 1.85496 0.00001 -0.00007 0.00081 0.00075 1.85571 D1 0.00382 0.00007 -0.00019 0.00098 0.00079 0.00461 D2 3.12934 0.00008 -0.00191 0.00252 0.00061 3.12995 D3 3.12778 0.00004 -0.00147 0.00232 0.00086 3.12863 D4 -0.02989 0.00005 -0.00319 0.00386 0.00068 -0.02921 D5 -0.75532 -0.00004 0.00694 0.00751 0.01445 -0.74086 D6 1.25883 0.00006 0.00700 0.00907 0.01607 1.27489 D7 -2.89695 0.00001 0.00572 0.00874 0.01447 -2.88247 D8 2.40283 -0.00001 0.00813 0.00626 0.01440 2.41722 D9 -1.86622 0.00009 0.00819 0.00782 0.01601 -1.85020 D10 0.26120 0.00004 0.00692 0.00749 0.01442 0.27562 D11 -1.82661 0.00000 -0.00040 -0.01209 -0.01250 -1.83911 D12 2.43996 -0.00007 0.00001 -0.01260 -0.01260 2.42737 D13 0.29873 -0.00010 -0.00112 -0.01193 -0.01306 0.28567 D14 1.29989 0.00001 -0.00202 -0.01065 -0.01266 1.28723 D15 -0.71672 -0.00006 -0.00160 -0.01116 -0.01276 -0.72948 D16 -2.85795 -0.00009 -0.00274 -0.01049 -0.01323 -2.87118 D17 -2.92031 -0.00001 0.00216 0.00621 0.00836 -2.91196 D18 1.32554 0.00006 0.00243 0.00785 0.01027 1.33581 D19 -0.78718 0.00002 0.00155 0.00785 0.00938 -0.77780 D20 -0.80765 -0.00003 0.00186 0.00627 0.00812 -0.79953 D21 -2.84498 0.00004 0.00213 0.00790 0.01003 -2.83495 D22 1.32548 0.00000 0.00125 0.00791 0.00914 1.33463 D23 1.21771 -0.00003 0.00146 0.00671 0.00817 1.22588 D24 -0.81961 0.00004 0.00173 0.00834 0.01008 -0.80953 D25 -2.93233 0.00000 0.00085 0.00835 0.00919 -2.92315 D26 -0.75228 -0.00002 -0.00643 -0.00946 -0.01591 -0.76819 D27 -2.88676 -0.00002 -0.00689 -0.00875 -0.01566 -2.90242 D28 1.36295 -0.00002 -0.00713 -0.00984 -0.01697 1.34598 D29 -2.89643 -0.00005 -0.00848 -0.00838 -0.01687 -2.91330 D30 1.25227 -0.00004 -0.00894 -0.00767 -0.01662 1.23566 D31 -0.78121 -0.00005 -0.00918 -0.00875 -0.01792 -0.79913 D32 1.36190 0.00003 -0.00783 -0.00896 -0.01679 1.34511 D33 -0.77258 0.00003 -0.00830 -0.00824 -0.01653 -0.78912 D34 -2.80607 0.00002 -0.00853 -0.00933 -0.01784 -2.82391 D35 1.03117 0.00004 0.00267 0.00216 0.00483 1.03600 D36 -3.11938 0.00003 0.00271 0.00200 0.00472 -3.11466 D37 -1.08424 0.00009 0.00284 0.00393 0.00677 -1.07748 D38 -3.12016 0.00002 0.00188 0.00351 0.00539 -3.11477 D39 -0.98753 0.00001 0.00192 0.00335 0.00528 -0.98225 D40 1.04761 0.00007 0.00205 0.00529 0.00733 1.05494 D41 -1.08092 0.00000 0.00201 0.00208 0.00409 -1.07683 D42 1.05172 -0.00002 0.00205 0.00193 0.00398 1.05570 D43 3.08686 0.00005 0.00218 0.00386 0.00603 3.09288 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.034071 0.001800 NO RMS Displacement 0.009111 0.001200 NO Predicted change in Energy=-7.603007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636736 1.312718 0.049047 2 1 0 -1.186114 2.252641 0.055160 3 6 0 0.695690 1.278233 0.154554 4 1 0 1.284901 2.187757 0.255069 5 6 0 1.489972 0.004846 0.164962 6 1 0 1.831839 -0.190485 1.203444 7 1 0 2.409872 0.124966 -0.440344 8 6 0 -1.485898 0.085125 -0.107278 9 1 0 -2.395844 0.170323 0.518530 10 1 0 -1.842785 0.033322 -1.157860 11 6 0 0.681665 -1.195909 -0.352126 12 1 0 1.205958 -2.138233 -0.112040 13 1 0 0.614245 -1.149327 -1.455933 14 6 0 -0.729639 -1.204213 0.250626 15 1 0 -1.292533 -2.085637 -0.105627 16 1 0 -0.663248 -1.301479 1.351418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088720 0.000000 3 C 1.337042 2.121447 0.000000 4 H 2.121516 2.479938 1.088350 0.000000 5 C 2.499370 3.496581 1.500835 2.194373 0.000000 6 H 3.112252 4.049131 2.132636 2.618127 1.110618 7 H 3.306369 4.207570 2.149965 2.450360 1.107718 8 C 1.500832 2.194171 2.500278 3.497097 2.989375 9 H 2.149405 2.452388 3.304168 4.205632 3.905376 10 H 2.132611 2.613046 3.117064 4.052206 3.585797 11 C 2.862225 3.942967 2.525530 3.490240 1.537060 12 H 3.915422 5.002974 3.464634 4.342256 2.179491 13 H 3.145088 4.134983 2.914335 3.809650 2.174009 14 C 2.526698 3.492337 2.864146 3.945105 2.528999 15 H 3.464506 4.342561 3.916164 5.003515 3.490798 16 H 2.920771 3.819090 3.151843 4.143916 2.783976 6 7 8 9 10 6 H 0.000000 7 H 1.770783 0.000000 8 C 3.577895 3.910185 0.000000 9 H 4.297975 4.900653 1.107654 0.000000 10 H 4.373638 4.313736 1.110754 1.770573 0.000000 11 C 2.180270 2.176969 2.529690 3.477887 2.921141 12 H 2.432272 2.584427 3.491337 4.324353 3.886416 13 H 3.078019 2.424772 2.784483 3.834139 2.743083 14 C 2.914906 3.478604 1.537014 2.176547 2.180463 15 H 3.881619 4.325112 2.179357 2.587706 2.428983 16 H 2.735263 3.832652 2.174217 2.421114 3.077252 11 12 13 14 15 11 C 0.000000 12 H 1.104762 0.000000 13 H 1.106845 1.770342 0.000000 14 C 1.534653 2.179555 2.172875 0.000000 15 H 2.179411 2.499053 2.517102 1.104841 0.000000 16 H 2.173017 2.517101 3.088100 1.107073 1.770278 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 -0.662320 1.309140 -0.043982 2 1 0 -1.229170 2.237705 -0.085942 3 6 0 0.671926 1.305011 0.042333 4 1 0 1.245301 2.229373 0.078425 5 6 0 1.490138 0.049044 0.117042 6 1 0 1.850853 -0.076779 1.159887 7 1 0 2.398615 0.148699 -0.508881 8 6 0 -1.490396 0.059301 -0.112461 9 1 0 -2.392490 0.165974 0.521371 10 1 0 -1.861645 -0.062518 -1.152225 11 6 0 0.697098 -1.195162 -0.313763 12 1 0 1.242534 -2.111638 -0.025543 13 1 0 0.612596 -1.216832 -1.417165 14 6 0 -0.704788 -1.192189 0.310630 15 1 0 -1.256141 -2.103548 0.017186 16 1 0 -0.620403 -1.221303 1.414099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113299 4.5419665 2.5450558 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 146.4447057648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000592 -0.000068 -0.001698 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618371865355E-02 A.U. after 10 cycles NFock= 9 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 0.000019346 0.000141304 0.000024107 2 1 0.000049241 -0.000079725 -0.000055830 3 6 -0.000130879 -0.000081312 -0.000086078 4 1 0.000006082 0.000034160 0.000109277 5 6 0.000056418 0.000008934 0.000065495 6 1 0.000011464 0.000001856 -0.000032224 7 1 -0.000002761 0.000023401 -0.000054298 8 6 -0.000005882 0.000054651 -0.000142193 9 1 -0.000066102 0.000027170 0.000093319 10 1 0.000055173 -0.000013739 0.000080388 11 6 0.000011502 -0.000052037 0.000146677 12 1 0.000000661 0.000007797 -0.000010005 13 1 -0.000008311 -0.000000962 -0.000085101 14 6 -0.000016302 -0.000122611 -0.000045216 15 1 0.000001359 0.000025929 0.000018493 16 1 0.000018990 0.000025184 -0.000026812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146677 RMS 0.000062583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109117 RMS 0.000030344 Search for a local minimum. Step number 22 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 19 20 21 22 DE= -8.24D-06 DEPred=-7.60D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 2.0040D+00 2.3153D-01 Trust test= 1.08D+00 RLast= 7.72D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00135 0.00450 0.00986 0.01379 0.01821 Eigenvalues --- 0.03008 0.03093 0.04141 0.04412 0.04605 Eigenvalues --- 0.05221 0.05442 0.05715 0.07387 0.08025 Eigenvalues --- 0.08524 0.09315 0.09422 0.09813 0.11757 Eigenvalues --- 0.12151 0.15969 0.16019 0.17873 0.19078 Eigenvalues --- 0.20286 0.27453 0.28661 0.28880 0.31065 Eigenvalues --- 0.31844 0.32191 0.32403 0.32687 0.32922 Eigenvalues --- 0.33048 0.33543 0.33961 0.35475 0.39107 Eigenvalues --- 0.42166 0.64309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-2.55158091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29454 -0.23534 -0.04369 -0.01551 Iteration 1 RMS(Cart)= 0.00280767 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00009 -0.00038 -0.00007 -0.00045 2.05693 R2 2.52664 -0.00008 0.00012 -0.00013 0.00000 2.52664 R3 2.83616 0.00000 0.00017 -0.00009 0.00009 2.83625 R4 2.05668 0.00004 0.00003 0.00021 0.00024 2.05692 R5 2.83617 0.00002 0.00005 0.00005 0.00010 2.83627 R6 2.09876 -0.00003 -0.00008 -0.00004 -0.00012 2.09865 R7 2.09328 0.00003 0.00002 0.00017 0.00019 2.09348 R8 2.90462 0.00004 -0.00019 0.00030 0.00012 2.90474 R9 2.09316 0.00011 -0.00007 0.00041 0.00033 2.09350 R10 2.09902 -0.00009 0.00004 -0.00032 -0.00028 2.09874 R11 2.90454 0.00008 -0.00011 0.00040 0.00028 2.90482 R12 2.08770 -0.00001 0.00007 -0.00010 -0.00003 2.08767 R13 2.09163 0.00009 0.00030 0.00019 0.00049 2.09212 R14 2.90007 0.00001 -0.00029 0.00005 -0.00024 2.89983 R15 2.08785 -0.00003 -0.00020 -0.00005 -0.00025 2.08760 R16 2.09207 -0.00003 0.00008 -0.00007 0.00001 2.09207 A1 2.12315 0.00002 0.00011 0.00011 0.00022 2.12337 A2 2.00560 0.00001 0.00051 -0.00019 0.00033 2.00593 A3 2.15432 -0.00002 -0.00061 0.00009 -0.00054 2.15377 A4 2.12380 -0.00004 -0.00017 -0.00017 -0.00033 2.12347 A5 2.15296 0.00006 0.00040 0.00022 0.00061 2.15357 A6 2.00633 -0.00002 -0.00023 -0.00007 -0.00030 2.00603 A7 1.89506 0.00001 -0.00007 0.00025 0.00018 1.89524 A8 1.92165 -0.00001 -0.00010 -0.00049 -0.00058 1.92107 A9 1.96294 -0.00001 0.00019 0.00020 0.00037 1.96331 A10 1.84876 0.00001 0.00019 0.00007 0.00026 1.84902 A11 1.91669 -0.00001 -0.00001 0.00016 0.00016 1.91686 A12 1.91516 0.00002 -0.00020 -0.00019 -0.00039 1.91476 A13 1.92095 -0.00003 -0.00007 -0.00014 -0.00021 1.92074 A14 1.89489 0.00001 0.00028 -0.00003 0.00025 1.89515 A15 1.96437 0.00001 -0.00022 -0.00027 -0.00051 1.96386 A16 1.84836 0.00002 0.00030 0.00031 0.00061 1.84897 A17 1.91471 0.00001 -0.00014 0.00024 0.00011 1.91482 A18 1.91687 -0.00003 -0.00010 -0.00008 -0.00018 1.91670 A19 1.92161 0.00000 -0.00001 0.00005 0.00005 1.92166 A20 1.91202 0.00001 -0.00011 0.00001 -0.00009 1.91193 A21 1.93447 -0.00002 0.00038 0.00001 0.00036 1.93483 A22 1.85618 -0.00001 -0.00029 0.00012 -0.00017 1.85602 A23 1.92459 0.00002 0.00016 0.00004 0.00020 1.92480 A24 1.91335 -0.00001 -0.00016 -0.00023 -0.00039 1.91297 A25 1.93530 -0.00001 -0.00080 0.00023 -0.00060 1.93470 A26 1.92140 0.00000 0.00031 0.00014 0.00046 1.92186 A27 1.91213 0.00000 -0.00021 -0.00001 -0.00021 1.91192 A28 1.92431 0.00002 0.00009 0.00029 0.00040 1.92471 A29 1.91331 -0.00001 0.00045 -0.00066 -0.00021 1.91311 A30 1.85571 0.00000 0.00021 -0.00001 0.00019 1.85591 D1 0.00461 0.00004 0.00038 0.00222 0.00260 0.00721 D2 3.12995 0.00002 0.00075 0.00063 0.00138 3.13133 D3 3.12863 0.00004 0.00065 0.00266 0.00331 3.13195 D4 -0.02921 0.00002 0.00102 0.00108 0.00210 -0.02712 D5 -0.74086 -0.00001 0.00243 0.00038 0.00281 -0.73806 D6 1.27489 0.00000 0.00291 0.00065 0.00356 1.27845 D7 -2.88247 -0.00002 0.00283 0.00035 0.00318 -2.87929 D8 2.41722 -0.00001 0.00218 -0.00004 0.00214 2.41936 D9 -1.85020 0.00000 0.00265 0.00023 0.00289 -1.84732 D10 0.27562 -0.00002 0.00258 -0.00007 0.00251 0.27812 D11 -1.83911 -0.00001 -0.00360 -0.00220 -0.00579 -1.84490 D12 2.42737 -0.00002 -0.00374 -0.00215 -0.00589 2.42148 D13 0.28567 -0.00002 -0.00353 -0.00169 -0.00522 0.28045 D14 1.28723 -0.00003 -0.00325 -0.00369 -0.00694 1.28029 D15 -0.72948 -0.00004 -0.00339 -0.00364 -0.00703 -0.73652 D16 -2.87118 -0.00004 -0.00318 -0.00318 -0.00636 -2.87754 D17 -2.91196 0.00000 0.00178 0.00127 0.00305 -2.90891 D18 1.33581 0.00000 0.00220 0.00108 0.00328 1.33909 D19 -0.77780 0.00001 0.00222 0.00136 0.00359 -0.77421 D20 -0.79953 0.00000 0.00181 0.00184 0.00365 -0.79589 D21 -2.83495 0.00000 0.00223 0.00165 0.00387 -2.83108 D22 1.33463 0.00002 0.00225 0.00193 0.00418 1.33881 D23 1.22588 0.00001 0.00192 0.00190 0.00382 1.22971 D24 -0.80953 0.00001 0.00234 0.00171 0.00405 -0.80548 D25 -2.92315 0.00003 0.00237 0.00199 0.00436 -2.91878 D26 -0.76819 0.00000 -0.00327 -0.00037 -0.00364 -0.77183 D27 -2.90242 -0.00001 -0.00306 -0.00099 -0.00405 -2.90647 D28 1.34598 -0.00002 -0.00337 -0.00105 -0.00442 1.34155 D29 -2.91330 0.00002 -0.00292 -0.00018 -0.00309 -2.91639 D30 1.23566 0.00000 -0.00270 -0.00080 -0.00350 1.23216 D31 -0.79913 0.00000 -0.00301 -0.00086 -0.00388 -0.80301 D32 1.34511 0.00001 -0.00314 -0.00065 -0.00378 1.34132 D33 -0.78912 -0.00001 -0.00292 -0.00127 -0.00419 -0.79331 D34 -2.82391 -0.00002 -0.00323 -0.00133 -0.00457 -2.82848 D35 1.03600 -0.00002 0.00099 -0.00034 0.00064 1.03664 D36 -3.11466 -0.00001 0.00090 0.00019 0.00108 -3.11358 D37 -1.07748 0.00000 0.00147 -0.00004 0.00143 -1.07605 D38 -3.11477 -0.00001 0.00134 -0.00024 0.00109 -3.11368 D39 -0.98225 0.00000 0.00125 0.00029 0.00154 -0.98071 D40 1.05494 0.00001 0.00182 0.00006 0.00188 1.05682 D41 -1.07683 -0.00001 0.00099 -0.00021 0.00078 -1.07605 D42 1.05570 0.00000 0.00090 0.00033 0.00122 1.05692 D43 3.09288 0.00001 0.00147 0.00009 0.00157 3.09445 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012733 0.001800 NO RMS Displacement 0.002808 0.001200 NO Predicted change in Energy=-8.954101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637104 1.312809 0.049577 2 1 0 -1.186402 2.252493 0.056942 3 6 0 0.695198 1.277863 0.156452 4 1 0 1.284042 2.187230 0.261807 5 6 0 1.490174 0.004826 0.163545 6 1 0 1.836126 -0.190752 1.200561 7 1 0 2.407591 0.126142 -0.445464 8 6 0 -1.485754 0.085120 -0.109200 9 1 0 -2.397560 0.170459 0.514192 10 1 0 -1.839093 0.032667 -1.160791 11 6 0 0.681194 -1.196438 -0.351486 12 1 0 1.205471 -2.138591 -0.110764 13 1 0 0.613104 -1.151162 -1.455565 14 6 0 -0.729864 -1.203825 0.251526 15 1 0 -1.292804 -2.086039 -0.102278 16 1 0 -0.662974 -1.298154 1.352548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088480 0.000000 3 C 1.337039 2.121373 0.000000 4 H 2.121428 2.479782 1.088477 0.000000 5 C 2.499825 3.496774 1.500887 2.194318 0.000000 6 H 3.114856 4.051294 2.132770 2.615503 1.110556 7 H 3.305059 4.206015 2.149664 2.451668 1.107819 8 C 1.500879 2.194247 2.499953 3.496896 2.989480 9 H 2.149426 2.451702 3.304463 4.205383 3.907027 10 H 2.132728 2.614671 3.115811 4.052147 3.583108 11 C 2.862706 3.943331 2.525939 3.491241 1.537121 12 H 3.915732 5.003079 3.464671 4.342546 2.179573 13 H 3.146367 4.136516 2.916420 3.813710 2.174185 14 C 2.526427 3.491765 2.863323 3.944005 2.529258 15 H 3.464847 4.342756 3.915984 5.003350 3.491038 16 H 2.918138 3.815713 3.148196 4.138657 2.783438 6 7 8 9 10 6 H 0.000000 7 H 1.770987 0.000000 8 C 3.581406 3.908055 0.000000 9 H 4.304146 4.900243 1.107831 0.000000 10 H 4.374144 4.307523 1.110605 1.771000 0.000000 11 C 2.180395 2.176809 2.529182 3.478007 2.918480 12 H 2.431332 2.585756 3.491073 4.324825 3.884107 13 H 3.077852 2.423220 2.783217 3.832847 2.738907 14 C 2.917411 3.478252 1.537164 2.176892 2.180354 15 H 3.883259 4.324864 2.179727 2.586948 2.430596 16 H 2.737688 3.832732 2.174194 2.422489 3.077534 11 12 13 14 15 11 C 0.000000 12 H 1.104746 0.000000 13 H 1.107103 1.770425 0.000000 14 C 1.534524 2.179578 2.172670 0.000000 15 H 2.179487 2.498842 2.517512 1.104708 0.000000 16 H 2.172755 2.517678 3.087957 1.107078 1.770301 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 -0.665466 1.307812 -0.043934 2 1 0 -1.234281 2.234936 -0.084895 3 6 0 0.668714 1.306300 0.043438 4 1 0 1.239754 2.232079 0.083821 5 6 0 1.490367 0.052344 0.115150 6 1 0 1.855692 -0.072472 1.156444 7 1 0 2.395898 0.154656 -0.514779 8 6 0 -1.490308 0.055873 -0.114100 9 1 0 -2.394372 0.160781 0.517525 10 1 0 -1.858005 -0.067867 -1.154739 11 6 0 0.699347 -1.194203 -0.312810 12 1 0 1.246876 -2.109130 -0.023701 13 1 0 0.613965 -1.217881 -1.416361 14 6 0 -0.702152 -1.193128 0.312141 15 1 0 -1.251551 -2.106476 0.021733 16 1 0 -0.616982 -1.218612 1.415643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112366 4.5419787 2.5452157 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 146.4451413558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000188 -0.000076 -0.001096 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618480650454E-02 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 0.000088341 -0.000026732 0.000042325 2 1 -0.000005625 0.000003268 -0.000036065 3 6 -0.000071022 -0.000017569 0.000005084 4 1 0.000001131 -0.000002642 0.000015472 5 6 -0.000000815 0.000023849 0.000008641 6 1 0.000006682 -0.000004014 -0.000028390 7 1 -0.000006259 0.000018952 -0.000011744 8 6 -0.000033703 0.000010825 -0.000060173 9 1 0.000003477 -0.000000681 0.000015668 10 1 -0.000000865 -0.000006164 0.000044142 11 6 0.000060754 -0.000047794 -0.000024002 12 1 0.000002155 0.000012872 0.000002507 13 1 0.000020981 -0.000005172 0.000019429 14 6 -0.000032005 0.000026172 0.000030053 15 1 -0.000024751 0.000013850 -0.000011217 16 1 -0.000008476 0.000000982 -0.000011729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088341 RMS 0.000028052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077549 RMS 0.000015826 Search for a local minimum. Step number 23 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 19 20 21 22 23 DE= -1.09D-06 DEPred=-8.95D-07 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 2.0040D+00 7.3176D-02 Trust test= 1.21D+00 RLast= 2.44D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00135 0.00423 0.00832 0.01435 0.01763 Eigenvalues --- 0.03009 0.03105 0.04135 0.04392 0.04614 Eigenvalues --- 0.05228 0.05431 0.05711 0.07389 0.08027 Eigenvalues --- 0.08512 0.09369 0.09480 0.09807 0.11644 Eigenvalues --- 0.12163 0.15991 0.16041 0.18271 0.19075 Eigenvalues --- 0.20474 0.27537 0.28835 0.29005 0.31143 Eigenvalues --- 0.31822 0.32281 0.32514 0.32654 0.32943 Eigenvalues --- 0.33030 0.33592 0.34400 0.35496 0.39214 Eigenvalues --- 0.42183 0.64244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.38836432D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17089 -0.15597 0.00097 -0.00820 -0.00770 Iteration 1 RMS(Cart)= 0.00078784 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00001 -0.00014 0.00005 -0.00010 2.05683 R2 2.52664 -0.00007 0.00003 -0.00010 -0.00007 2.52657 R3 2.83625 -0.00001 0.00006 -0.00009 -0.00002 2.83622 R4 2.05692 0.00000 0.00003 0.00003 0.00007 2.05699 R5 2.83627 -0.00002 -0.00002 -0.00003 -0.00004 2.83622 R6 2.09865 -0.00002 -0.00003 -0.00008 -0.00012 2.09853 R7 2.09348 0.00000 0.00003 0.00003 0.00006 2.09353 R8 2.90474 0.00001 -0.00001 -0.00005 -0.00006 2.90468 R9 2.09350 0.00001 0.00003 0.00005 0.00008 2.09358 R10 2.09874 -0.00004 -0.00004 -0.00010 -0.00015 2.09859 R11 2.90482 -0.00001 0.00011 -0.00021 -0.00011 2.90471 R12 2.08767 -0.00001 -0.00001 0.00005 0.00004 2.08771 R13 2.09212 -0.00002 0.00013 -0.00008 0.00005 2.09217 R14 2.89983 0.00008 -0.00010 0.00017 0.00007 2.89990 R15 2.08760 0.00001 -0.00008 0.00006 -0.00002 2.08758 R16 2.09207 -0.00001 0.00003 -0.00009 -0.00006 2.09201 A1 2.12337 0.00000 0.00003 0.00003 0.00006 2.12343 A2 2.00593 -0.00002 0.00012 -0.00012 0.00000 2.00593 A3 2.15377 0.00002 -0.00014 0.00009 -0.00006 2.15371 A4 2.12347 -0.00001 -0.00007 -0.00004 -0.00011 2.12336 A5 2.15357 0.00002 0.00016 0.00012 0.00028 2.15384 A6 2.00603 -0.00001 -0.00009 -0.00007 -0.00016 2.00587 A7 1.89524 0.00000 0.00002 0.00016 0.00018 1.89543 A8 1.92107 -0.00001 -0.00011 -0.00022 -0.00034 1.92073 A9 1.96331 0.00000 0.00008 0.00009 0.00016 1.96348 A10 1.84902 0.00000 0.00009 -0.00001 0.00008 1.84910 A11 1.91686 0.00000 0.00004 -0.00004 0.00000 1.91686 A12 1.91476 0.00001 -0.00011 0.00001 -0.00009 1.91467 A13 1.92074 0.00000 -0.00015 -0.00001 -0.00016 1.92058 A14 1.89515 0.00002 0.00006 0.00028 0.00034 1.89549 A15 1.96386 -0.00002 0.00007 -0.00013 -0.00007 1.96379 A16 1.84897 0.00000 0.00016 -0.00001 0.00014 1.84911 A17 1.91482 0.00001 -0.00004 -0.00017 -0.00020 1.91462 A18 1.91670 0.00000 -0.00009 0.00005 -0.00004 1.91666 A19 1.92166 0.00000 0.00001 -0.00012 -0.00010 1.92156 A20 1.91193 0.00000 -0.00007 -0.00004 -0.00011 1.91182 A21 1.93483 -0.00003 0.00022 0.00010 0.00031 1.93514 A22 1.85602 -0.00001 -0.00005 -0.00008 -0.00014 1.85588 A23 1.92480 0.00002 0.00001 -0.00002 -0.00001 1.92479 A24 1.91297 0.00001 -0.00013 0.00016 0.00003 1.91299 A25 1.93470 0.00001 -0.00003 0.00025 0.00021 1.93491 A26 1.92186 -0.00002 0.00010 -0.00035 -0.00024 1.92162 A27 1.91192 0.00000 -0.00013 -0.00002 -0.00014 1.91177 A28 1.92471 0.00001 -0.00001 0.00004 0.00004 1.92475 A29 1.91311 0.00000 -0.00001 0.00006 0.00004 1.91315 A30 1.85591 0.00000 0.00007 0.00002 0.00009 1.85600 D1 0.00721 0.00002 0.00040 0.00061 0.00102 0.00823 D2 3.13133 0.00002 0.00035 0.00113 0.00148 3.13282 D3 3.13195 0.00001 0.00069 0.00007 0.00076 3.13271 D4 -0.02712 0.00001 0.00064 0.00058 0.00123 -0.02589 D5 -0.73806 -0.00002 0.00012 -0.00093 -0.00080 -0.73886 D6 1.27845 -0.00001 0.00026 -0.00079 -0.00053 1.27792 D7 -2.87929 -0.00001 0.00023 -0.00062 -0.00038 -2.87968 D8 2.41936 -0.00001 -0.00015 -0.00041 -0.00056 2.41880 D9 -1.84732 0.00000 -0.00001 -0.00028 -0.00029 -1.84760 D10 0.27812 0.00000 -0.00004 -0.00010 -0.00014 0.27798 D11 -1.84490 0.00000 -0.00113 -0.00107 -0.00219 -1.84709 D12 2.42148 0.00000 -0.00118 -0.00103 -0.00221 2.41927 D13 0.28045 0.00000 -0.00101 -0.00095 -0.00196 0.27849 D14 1.28029 0.00000 -0.00117 -0.00058 -0.00175 1.27854 D15 -0.73652 0.00000 -0.00122 -0.00054 -0.00177 -0.73828 D16 -2.87754 0.00000 -0.00105 -0.00046 -0.00152 -2.87906 D17 -2.90891 0.00000 0.00056 0.00098 0.00154 -2.90737 D18 1.33909 0.00001 0.00065 0.00118 0.00183 1.34092 D19 -0.77421 0.00002 0.00072 0.00094 0.00167 -0.77254 D20 -0.79589 0.00000 0.00066 0.00122 0.00188 -0.79400 D21 -2.83108 0.00001 0.00076 0.00141 0.00217 -2.82890 D22 1.33881 0.00002 0.00083 0.00118 0.00201 1.34082 D23 1.22971 0.00001 0.00073 0.00119 0.00192 1.23163 D24 -0.80548 0.00001 0.00083 0.00139 0.00222 -0.80327 D25 -2.91878 0.00002 0.00090 0.00115 0.00205 -2.91673 D26 -0.77183 0.00000 -0.00012 0.00002 -0.00010 -0.77193 D27 -2.90647 -0.00001 -0.00017 0.00004 -0.00012 -2.90659 D28 1.34155 0.00000 -0.00024 0.00023 -0.00001 1.34155 D29 -2.91639 0.00001 0.00005 0.00024 0.00030 -2.91610 D30 1.23216 0.00000 0.00001 0.00026 0.00028 1.23243 D31 -0.80301 0.00001 -0.00006 0.00046 0.00039 -0.80262 D32 1.34132 0.00001 -0.00006 0.00033 0.00026 1.34158 D33 -0.79331 0.00000 -0.00011 0.00035 0.00024 -0.79307 D34 -2.82848 0.00001 -0.00018 0.00054 0.00036 -2.82812 D35 1.03664 -0.00001 -0.00024 -0.00040 -0.00064 1.03599 D36 -3.11358 -0.00002 -0.00013 -0.00065 -0.00079 -3.11436 D37 -1.07605 0.00000 -0.00006 -0.00057 -0.00063 -1.07668 D38 -3.11368 0.00000 -0.00007 -0.00050 -0.00057 -3.11425 D39 -0.98071 -0.00001 0.00004 -0.00075 -0.00071 -0.98142 D40 1.05682 0.00000 0.00011 -0.00066 -0.00055 1.05627 D41 -1.07605 0.00001 -0.00021 -0.00052 -0.00072 -1.07678 D42 1.05692 0.00000 -0.00010 -0.00077 -0.00086 1.05605 D43 3.09445 0.00001 -0.00002 -0.00068 -0.00071 3.09374 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003284 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-1.836473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637169 1.312830 0.049701 2 1 0 -1.186366 2.252517 0.056560 3 6 0 0.695042 1.277725 0.157211 4 1 0 1.283803 2.187073 0.263545 5 6 0 1.490323 0.004900 0.163191 6 1 0 1.837780 -0.190793 1.199614 7 1 0 2.406816 0.126812 -0.447144 8 6 0 -1.485810 0.085203 -0.109477 9 1 0 -2.397611 0.170510 0.514003 10 1 0 -1.839052 0.032610 -1.161011 11 6 0 0.681264 -1.196603 -0.351070 12 1 0 1.205499 -2.138608 -0.109587 13 1 0 0.613607 -1.152143 -1.455234 14 6 0 -0.730052 -1.203700 0.251440 15 1 0 -1.293094 -2.085741 -0.102599 16 1 0 -0.663633 -1.297942 1.352463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088428 0.000000 3 C 1.337003 2.121331 0.000000 4 H 2.121359 2.479689 1.088512 0.000000 5 C 2.499957 3.496829 1.500864 2.194220 0.000000 6 H 3.115856 4.052382 2.132839 2.614835 1.110493 7 H 3.304442 4.205151 2.149422 2.451716 1.107850 8 C 1.500866 2.194193 2.499869 3.496821 2.989676 9 H 2.149332 2.451758 3.304199 4.205004 3.907240 10 H 2.132911 2.614663 3.116032 4.052566 3.583157 11 C 2.862890 3.943429 2.526033 3.491428 1.537092 12 H 3.915766 5.003059 3.464546 4.342451 2.179486 13 H 3.147279 4.137286 2.917340 3.814935 2.174093 14 C 2.526312 3.491652 2.863083 3.943742 2.529538 15 H 3.464638 4.342488 3.915749 5.003139 3.491251 16 H 2.917880 3.815544 3.147807 4.138065 2.784114 6 7 8 9 10 6 H 0.000000 7 H 1.771013 0.000000 8 C 3.582757 3.907465 0.000000 9 H 4.305711 4.899820 1.107875 0.000000 10 H 4.375106 4.306492 1.110527 1.771066 0.000000 11 C 2.180323 2.176738 2.529348 3.478049 2.918726 12 H 2.430591 2.586356 3.491200 4.324731 3.884452 13 H 3.077502 2.422307 2.783817 3.833372 2.739661 14 C 2.918694 3.478249 1.537108 2.176729 2.180220 15 H 3.884451 4.324747 2.179492 2.586663 2.430168 16 H 2.739747 3.833558 2.174013 2.421993 3.077260 11 12 13 14 15 11 C 0.000000 12 H 1.104767 0.000000 13 H 1.107128 1.770372 0.000000 14 C 1.534562 2.179621 2.172743 0.000000 15 H 2.179540 2.499162 2.517288 1.104697 0.000000 16 H 2.172796 2.517531 3.088003 1.107043 1.770325 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 -0.666284 1.307434 -0.044002 2 1 0 -1.235559 2.234189 -0.085554 3 6 0 0.667825 1.306605 0.043917 4 1 0 1.238249 2.232768 0.085113 5 6 0 1.490511 0.053297 0.114611 6 1 0 1.857485 -0.071280 1.155287 7 1 0 2.394980 0.156556 -0.516741 8 6 0 -1.490384 0.055033 -0.114343 9 1 0 -2.394460 0.159463 0.517423 10 1 0 -1.857983 -0.069201 -1.154875 11 6 0 0.700138 -1.193971 -0.312339 12 1 0 1.248199 -2.108340 -0.022394 13 1 0 0.615140 -1.218660 -1.415923 14 6 0 -0.701587 -1.193391 0.312198 15 1 0 -1.250574 -2.106948 0.021712 16 1 0 -0.616795 -1.218598 1.415702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114781 4.5415708 2.5450402 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 146.4442243399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000011 -0.000294 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618502453361E-02 A.U. after 8 cycles NFock= 7 Conv=0.91D-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 0.000065251 -0.000054829 0.000005180 2 1 -0.000019380 0.000025647 -0.000002748 3 6 -0.000022944 0.000022400 -0.000011704 4 1 -0.000000795 -0.000006102 0.000006458 5 6 -0.000019463 0.000032038 0.000019416 6 1 0.000011077 -0.000002218 -0.000004004 7 1 0.000001706 0.000009748 -0.000001471 8 6 -0.000042150 0.000027863 -0.000024730 9 1 0.000000223 0.000005489 -0.000005077 10 1 -0.000007792 0.000013577 0.000017033 11 6 0.000036722 -0.000068776 -0.000052200 12 1 -0.000010019 0.000013767 0.000005778 13 1 0.000003872 -0.000004262 0.000029789 14 6 0.000006530 0.000007361 0.000021353 15 1 -0.000010463 -0.000009909 -0.000008241 16 1 0.000007624 -0.000011795 0.000005168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068776 RMS 0.000023478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047681 RMS 0.000011716 Search for a local minimum. Step number 24 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 19 20 21 22 23 24 DE= -2.18D-07 DEPred=-1.84D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.26D-03 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 0 -1 0 0 0 -1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00128 0.00320 0.00858 0.01458 0.01743 Eigenvalues --- 0.03018 0.03156 0.04247 0.04421 0.04650 Eigenvalues --- 0.05234 0.05469 0.05715 0.07395 0.08031 Eigenvalues --- 0.08810 0.09313 0.09450 0.10000 0.11630 Eigenvalues --- 0.12157 0.15992 0.16032 0.18116 0.19083 Eigenvalues --- 0.20876 0.27716 0.28820 0.29947 0.31012 Eigenvalues --- 0.31670 0.32181 0.32526 0.32881 0.32975 Eigenvalues --- 0.33073 0.33442 0.35033 0.35622 0.39209 Eigenvalues --- 0.41644 0.63726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.37877693D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21391 -0.10141 -0.18881 0.06813 0.00818 Iteration 1 RMS(Cart)= 0.00038012 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00003 0.00000 0.00010 0.00010 2.05693 R2 2.52657 -0.00003 -0.00003 -0.00003 -0.00006 2.52651 R3 2.83622 0.00000 -0.00002 0.00000 -0.00002 2.83620 R4 2.05699 0.00000 0.00003 -0.00001 0.00002 2.05701 R5 2.83622 0.00000 -0.00003 -0.00001 -0.00004 2.83618 R6 2.09853 0.00000 -0.00002 -0.00001 -0.00003 2.09850 R7 2.09353 0.00000 0.00003 0.00002 0.00004 2.09357 R8 2.90468 0.00004 0.00004 0.00005 0.00009 2.90477 R9 2.09358 0.00000 0.00006 -0.00004 0.00002 2.09360 R10 2.09859 -0.00001 -0.00007 0.00000 -0.00007 2.09852 R11 2.90471 0.00005 0.00008 0.00004 0.00012 2.90483 R12 2.08771 -0.00002 -0.00002 -0.00001 -0.00003 2.08768 R13 2.09217 -0.00003 0.00000 -0.00009 -0.00009 2.09208 R14 2.89990 0.00003 0.00004 0.00000 0.00005 2.89995 R15 2.08758 0.00002 0.00000 0.00006 0.00006 2.08764 R16 2.09201 0.00001 -0.00002 0.00002 0.00000 2.09201 A1 2.12343 -0.00001 0.00000 0.00000 0.00000 2.12343 A2 2.00593 -0.00002 -0.00007 -0.00002 -0.00009 2.00584 A3 2.15371 0.00003 0.00007 0.00002 0.00009 2.15380 A4 2.12336 0.00000 -0.00002 0.00003 0.00001 2.12336 A5 2.15384 0.00000 0.00005 -0.00001 0.00004 2.15388 A6 2.00587 0.00000 -0.00002 -0.00002 -0.00004 2.00583 A7 1.89543 0.00000 0.00007 0.00004 0.00011 1.89554 A8 1.92073 -0.00001 -0.00012 -0.00008 -0.00020 1.92053 A9 1.96348 0.00001 0.00003 0.00014 0.00017 1.96365 A10 1.84910 0.00000 0.00001 -0.00007 -0.00005 1.84905 A11 1.91686 0.00000 0.00003 -0.00002 0.00001 1.91686 A12 1.91467 0.00000 -0.00003 -0.00002 -0.00005 1.91462 A13 1.92058 0.00000 -0.00010 0.00003 -0.00007 1.92051 A14 1.89549 0.00000 0.00003 0.00003 0.00006 1.89554 A15 1.96379 -0.00002 0.00008 -0.00011 -0.00002 1.96377 A16 1.84911 -0.00001 0.00004 -0.00010 -0.00005 1.84905 A17 1.91462 0.00001 -0.00002 -0.00002 -0.00004 1.91458 A18 1.91666 0.00002 -0.00003 0.00016 0.00013 1.91679 A19 1.92156 0.00001 -0.00001 -0.00003 -0.00004 1.92152 A20 1.91182 0.00000 -0.00004 0.00005 0.00002 1.91183 A21 1.93514 -0.00002 0.00009 -0.00002 0.00008 1.93522 A22 1.85588 0.00000 0.00002 0.00002 0.00004 1.85592 A23 1.92479 0.00001 -0.00004 -0.00007 -0.00011 1.92468 A24 1.91299 0.00001 -0.00003 0.00005 0.00002 1.91301 A25 1.93491 0.00001 0.00025 0.00001 0.00026 1.93517 A26 1.92162 0.00000 -0.00007 -0.00003 -0.00011 1.92151 A27 1.91177 0.00000 -0.00005 0.00010 0.00006 1.91183 A28 1.92475 0.00000 -0.00002 -0.00006 -0.00008 1.92467 A29 1.91315 -0.00001 -0.00013 0.00000 -0.00013 1.91302 A30 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 D1 0.00823 0.00000 0.00037 -0.00003 0.00034 0.00857 D2 3.13282 0.00000 0.00032 -0.00009 0.00023 3.13305 D3 3.13271 0.00001 0.00042 0.00000 0.00042 3.13312 D4 -0.02589 0.00000 0.00037 -0.00006 0.00031 -0.02558 D5 -0.73886 0.00000 -0.00076 0.00043 -0.00032 -0.73919 D6 1.27792 -0.00001 -0.00074 0.00035 -0.00040 1.27753 D7 -2.87968 0.00000 -0.00072 0.00050 -0.00021 -2.87989 D8 2.41880 0.00000 -0.00080 0.00040 -0.00040 2.41840 D9 -1.84760 -0.00001 -0.00079 0.00032 -0.00047 -1.84807 D10 0.27798 0.00000 -0.00076 0.00047 -0.00028 0.27770 D11 -1.84709 0.00000 -0.00016 -0.00050 -0.00066 -1.84776 D12 2.41927 0.00001 -0.00016 -0.00040 -0.00056 2.41872 D13 0.27849 0.00000 -0.00006 -0.00041 -0.00046 0.27803 D14 1.27854 -0.00001 -0.00021 -0.00056 -0.00077 1.27777 D15 -0.73828 0.00000 -0.00021 -0.00045 -0.00066 -0.73894 D16 -2.87906 0.00000 -0.00011 -0.00046 -0.00057 -2.87963 D17 -2.90737 0.00000 0.00019 0.00057 0.00076 -2.90661 D18 1.34092 0.00000 0.00019 0.00053 0.00072 1.34164 D19 -0.77254 0.00000 0.00019 0.00045 0.00064 -0.77191 D20 -0.79400 0.00001 0.00032 0.00070 0.00102 -0.79298 D21 -2.82890 0.00000 0.00032 0.00066 0.00099 -2.82792 D22 1.34082 0.00001 0.00032 0.00058 0.00090 1.34172 D23 1.23163 0.00001 0.00034 0.00060 0.00094 1.23257 D24 -0.80327 0.00000 0.00034 0.00056 0.00090 -0.80237 D25 -2.91673 0.00001 0.00034 0.00048 0.00082 -2.91591 D26 -0.77193 0.00000 0.00080 -0.00043 0.00037 -0.77156 D27 -2.90659 0.00000 0.00071 -0.00033 0.00037 -2.90622 D28 1.34155 0.00000 0.00077 -0.00036 0.00041 1.34196 D29 -2.91610 0.00000 0.00089 -0.00038 0.00051 -2.91559 D30 1.23243 0.00000 0.00079 -0.00029 0.00050 1.23294 D31 -0.80262 0.00000 0.00086 -0.00031 0.00055 -0.80207 D32 1.34158 0.00000 0.00087 -0.00035 0.00052 1.34210 D33 -0.79307 0.00000 0.00077 -0.00026 0.00052 -0.79255 D34 -2.82812 0.00000 0.00084 -0.00028 0.00056 -2.82756 D35 1.03599 -0.00001 -0.00056 -0.00005 -0.00061 1.03538 D36 -3.11436 -0.00001 -0.00049 -0.00013 -0.00062 -3.11498 D37 -1.07668 -0.00001 -0.00058 -0.00018 -0.00076 -1.07743 D38 -3.11425 0.00000 -0.00054 -0.00015 -0.00068 -3.11494 D39 -0.98142 0.00000 -0.00047 -0.00023 -0.00070 -0.98212 D40 1.05627 -0.00001 -0.00056 -0.00028 -0.00084 1.05543 D41 -1.07678 0.00000 -0.00056 -0.00013 -0.00069 -1.07746 D42 1.05605 0.00000 -0.00049 -0.00021 -0.00070 1.05535 D43 3.09374 0.00000 -0.00057 -0.00027 -0.00084 3.09290 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-4.733278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.337 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5009 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1105 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1078 -DE/DX = 0.0 ! ! R8 R(5,11) 1.5371 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1048 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -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) 121.6636 -DE/DX = 0.0 ! ! A2 A(2,1,8) 114.9313 -DE/DX = 0.0 ! ! A3 A(3,1,8) 123.3985 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6593 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4062 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9281 -DE/DX = 0.0 ! ! A7 A(3,5,6) 108.5999 -DE/DX = 0.0 ! ! A8 A(3,5,7) 110.0498 -DE/DX = 0.0 ! ! A9 A(3,5,11) 112.499 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9455 -DE/DX = 0.0 ! ! A11 A(6,5,11) 109.8278 -DE/DX = 0.0 ! ! A12 A(7,5,11) 109.7027 -DE/DX = 0.0 ! ! A13 A(1,8,9) 110.0411 -DE/DX = 0.0 ! ! A14 A(1,8,10) 108.6035 -DE/DX = 0.0 ! ! A15 A(1,8,14) 112.5169 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9461 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6994 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8167 -DE/DX = 0.0 ! ! A19 A(5,11,12) 110.0972 -DE/DX = 0.0 ! ! A20 A(5,11,13) 109.539 -DE/DX = 0.0 ! ! A21 A(5,11,14) 110.8755 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3341 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.2823 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6065 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8621 -DE/DX = 0.0 ! ! A26 A(8,14,15) 110.1005 -DE/DX = 0.0 ! ! A27 A(8,14,16) 109.5365 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.28 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6156 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3407 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4715 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4972 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.4909 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -1.4834 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -42.3336 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 73.2197 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) -164.9932 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 138.5868 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -105.8599 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) 15.9272 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -105.8305 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 138.6141 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 15.9564 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 73.255 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -42.3004 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -164.9581 -DE/DX = 0.0 ! ! D17 D(3,5,11,12) -166.58 -DE/DX = 0.0 ! ! D18 D(3,5,11,13) 76.8289 -DE/DX = 0.0 ! ! D19 D(3,5,11,14) -44.2636 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -45.4931 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -162.0842 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 76.8233 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 70.5673 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -46.0239 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -167.1163 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) -44.2285 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) -166.5353 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) 76.865 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.08 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 70.6132 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -45.9865 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8671 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -45.4396 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -162.0393 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 59.3579 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -178.4399 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) -61.689 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -178.4335 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -56.2313 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.5196 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -61.6947 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.5075 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 177.2584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637169 1.312830 0.049701 2 1 0 -1.186366 2.252517 0.056560 3 6 0 0.695042 1.277725 0.157211 4 1 0 1.283803 2.187073 0.263545 5 6 0 1.490323 0.004900 0.163191 6 1 0 1.837780 -0.190793 1.199614 7 1 0 2.406816 0.126812 -0.447144 8 6 0 -1.485810 0.085203 -0.109477 9 1 0 -2.397611 0.170510 0.514003 10 1 0 -1.839052 0.032610 -1.161011 11 6 0 0.681264 -1.196603 -0.351070 12 1 0 1.205499 -2.138608 -0.109587 13 1 0 0.613607 -1.152143 -1.455234 14 6 0 -0.730052 -1.203700 0.251440 15 1 0 -1.293094 -2.085741 -0.102599 16 1 0 -0.663633 -1.297942 1.352463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088428 0.000000 3 C 1.337003 2.121331 0.000000 4 H 2.121359 2.479689 1.088512 0.000000 5 C 2.499957 3.496829 1.500864 2.194220 0.000000 6 H 3.115856 4.052382 2.132839 2.614835 1.110493 7 H 3.304442 4.205151 2.149422 2.451716 1.107850 8 C 1.500866 2.194193 2.499869 3.496821 2.989676 9 H 2.149332 2.451758 3.304199 4.205004 3.907240 10 H 2.132911 2.614663 3.116032 4.052566 3.583157 11 C 2.862890 3.943429 2.526033 3.491428 1.537092 12 H 3.915766 5.003059 3.464546 4.342451 2.179486 13 H 3.147279 4.137286 2.917340 3.814935 2.174093 14 C 2.526312 3.491652 2.863083 3.943742 2.529538 15 H 3.464638 4.342488 3.915749 5.003139 3.491251 16 H 2.917880 3.815544 3.147807 4.138065 2.784114 6 7 8 9 10 6 H 0.000000 7 H 1.771013 0.000000 8 C 3.582757 3.907465 0.000000 9 H 4.305711 4.899820 1.107875 0.000000 10 H 4.375106 4.306492 1.110527 1.771066 0.000000 11 C 2.180323 2.176738 2.529348 3.478049 2.918726 12 H 2.430591 2.586356 3.491200 4.324731 3.884452 13 H 3.077502 2.422307 2.783817 3.833372 2.739661 14 C 2.918694 3.478249 1.537108 2.176729 2.180220 15 H 3.884451 4.324747 2.179492 2.586663 2.430168 16 H 2.739747 3.833558 2.174013 2.421993 3.077260 11 12 13 14 15 11 C 0.000000 12 H 1.104767 0.000000 13 H 1.107128 1.770372 0.000000 14 C 1.534562 2.179621 2.172743 0.000000 15 H 2.179540 2.499162 2.517288 1.104697 0.000000 16 H 2.172796 2.517531 3.088003 1.107043 1.770325 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 -0.666284 1.307434 -0.044002 2 1 0 -1.235559 2.234189 -0.085554 3 6 0 0.667825 1.306605 0.043917 4 1 0 1.238249 2.232768 0.085113 5 6 0 1.490511 0.053297 0.114611 6 1 0 1.857485 -0.071280 1.155287 7 1 0 2.394980 0.156556 -0.516741 8 6 0 -1.490384 0.055033 -0.114343 9 1 0 -2.394460 0.159463 0.517423 10 1 0 -1.857983 -0.069201 -1.154875 11 6 0 0.700138 -1.193971 -0.312339 12 1 0 1.248199 -2.108340 -0.022394 13 1 0 0.615140 -1.218660 -1.415923 14 6 0 -0.701587 -1.193391 0.312198 15 1 0 -1.250574 -2.106948 0.021712 16 1 0 -0.616795 -1.218598 1.415702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114781 4.5415708 2.5450402 ********************************************************************** 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 -- -1.07422 -0.94992 -0.94371 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64372 -0.61395 -0.55262 -0.52878 -0.50812 Alpha occ. eigenvalues -- -0.48658 -0.47825 -0.47268 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18255 0.20906 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156650 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 4.156641 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867979 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256198 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860925 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867465 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867466 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 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 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.867540 0.000000 0.000000 0.000000 14 C 0.000000 4.245290 0.000000 0.000000 15 H 0.000000 0.000000 0.877954 0.000000 16 H 0.000000 0.000000 0.000000 0.867546 Mulliken charges: 1 1 C -0.156650 2 H 0.132028 3 C -0.156641 4 H 0.132021 5 C -0.256198 6 H 0.139075 7 H 0.132535 8 C -0.256200 9 H 0.132534 10 H 0.139065 11 C -0.245275 12 H 0.122036 13 H 0.132460 14 C -0.245290 15 H 0.122046 16 H 0.132454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024622 3 C -0.024620 5 C 0.015412 8 C 0.015399 11 C 0.009221 14 C 0.009210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3718 Z= -0.0002 Tot= 0.3718 N-N= 1.464442243399D+02 E-N=-2.509632397562D+02 KE=-2.116779977587D+01 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RPM6|ZDO|C6H10|SL8514|20-Feb-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||cyclohexe ne||0,1|C,-0.6371691361,1.3128301917,0.0497010708|H,-1.1863658471,2.25 25167275,0.0565595425|C,0.6950422249,1.2777251154,0.1572105649|H,1.283 8026202,2.1870730594,0.2635445636|C,1.4903228414,0.0048996866,0.163190 7938|H,1.8377804876,-0.190793002,1.1996141114|H,2.4068157691,0.1268117 724,-0.4471441364|C,-1.4858098086,0.0852029192,-0.1094771107|H,-2.3976 112598,0.1705104858,0.5140025592|H,-1.8390518301,0.0326096367,-1.16101 10874|C,0.6812639055,-1.1966034562,-0.3510703908|H,1.2054986626,-2.138 6084298,-0.1095869042|H,0.6136065873,-1.152143435,-1.4552344875|C,-0.7 300516063,-1.2037000445,0.2514395899|H,-1.2930944845,-2.0857408625,-0. 1025985117|H,-0.663633126,-1.2979423647,1.3524628326||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.006185|RMSD=9.087e-009|RMSF=2.348e-005|Dipole =-0.0031378,-0.1459692,-0.0090402|PG=C01 [X(C6H10)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 21:38:55 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" ----------- cyclohexene ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6371691361,1.3128301917,0.0497010708 H,0,-1.1863658471,2.2525167275,0.0565595425 C,0,0.6950422249,1.2777251154,0.1572105649 H,0,1.2838026202,2.1870730594,0.2635445636 C,0,1.4903228414,0.0048996866,0.1631907938 H,0,1.8377804876,-0.190793002,1.1996141114 H,0,2.4068157691,0.1268117724,-0.4471441364 C,0,-1.4858098086,0.0852029192,-0.1094771107 H,0,-2.3976112598,0.1705104858,0.5140025592 H,0,-1.8390518301,0.0326096367,-1.1610110874 C,0,0.6812639055,-1.1966034562,-0.3510703908 H,0,1.2054986626,-2.1386084298,-0.1095869042 H,0,0.6136065873,-1.152143435,-1.4552344875 C,0,-0.7300516063,-1.2037000445,0.2514395899 H,0,-1.2930944845,-2.0857408625,-0.1025985117 H,0,-0.663633126,-1.2979423647,1.3524628326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1078 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1071 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) 121.6636 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 114.9313 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 123.3985 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.6593 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.4062 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.9281 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 108.5999 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 110.0498 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 112.499 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9455 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 109.8278 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 109.7027 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 110.0411 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 108.6035 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 112.5169 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9461 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.6994 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.8167 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 110.0972 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 109.539 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 110.8755 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3341 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.2823 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6065 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.8621 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 110.1005 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 109.5365 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.28 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6156 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3407 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.4715 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4972 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 179.4909 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -1.4834 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -42.3336 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 73.2197 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) -164.9932 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 138.5868 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -105.8599 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) 15.9272 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -105.8305 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 138.6141 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 15.9564 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 73.255 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -42.3004 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -164.9581 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,12) -166.58 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,13) 76.8289 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,14) -44.2636 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -45.4931 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -162.0842 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 76.8233 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 70.5673 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) -46.0239 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -167.1163 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) -44.2285 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) -166.5353 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) 76.865 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.08 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 70.6132 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -45.9865 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 76.8671 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -45.4396 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -162.0393 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 59.3579 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -178.4399 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) -61.689 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -178.4335 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -56.2313 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.5196 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -61.6947 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.5075 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 177.2584 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 -0.637169 1.312830 0.049701 2 1 0 -1.186366 2.252517 0.056560 3 6 0 0.695042 1.277725 0.157211 4 1 0 1.283803 2.187073 0.263545 5 6 0 1.490323 0.004900 0.163191 6 1 0 1.837780 -0.190793 1.199614 7 1 0 2.406816 0.126812 -0.447144 8 6 0 -1.485810 0.085203 -0.109477 9 1 0 -2.397611 0.170510 0.514003 10 1 0 -1.839052 0.032610 -1.161011 11 6 0 0.681264 -1.196603 -0.351070 12 1 0 1.205499 -2.138608 -0.109587 13 1 0 0.613607 -1.152143 -1.455234 14 6 0 -0.730052 -1.203700 0.251440 15 1 0 -1.293094 -2.085741 -0.102599 16 1 0 -0.663633 -1.297942 1.352463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088428 0.000000 3 C 1.337003 2.121331 0.000000 4 H 2.121359 2.479689 1.088512 0.000000 5 C 2.499957 3.496829 1.500864 2.194220 0.000000 6 H 3.115856 4.052382 2.132839 2.614835 1.110493 7 H 3.304442 4.205151 2.149422 2.451716 1.107850 8 C 1.500866 2.194193 2.499869 3.496821 2.989676 9 H 2.149332 2.451758 3.304199 4.205004 3.907240 10 H 2.132911 2.614663 3.116032 4.052566 3.583157 11 C 2.862890 3.943429 2.526033 3.491428 1.537092 12 H 3.915766 5.003059 3.464546 4.342451 2.179486 13 H 3.147279 4.137286 2.917340 3.814935 2.174093 14 C 2.526312 3.491652 2.863083 3.943742 2.529538 15 H 3.464638 4.342488 3.915749 5.003139 3.491251 16 H 2.917880 3.815544 3.147807 4.138065 2.784114 6 7 8 9 10 6 H 0.000000 7 H 1.771013 0.000000 8 C 3.582757 3.907465 0.000000 9 H 4.305711 4.899820 1.107875 0.000000 10 H 4.375106 4.306492 1.110527 1.771066 0.000000 11 C 2.180323 2.176738 2.529348 3.478049 2.918726 12 H 2.430591 2.586356 3.491200 4.324731 3.884452 13 H 3.077502 2.422307 2.783817 3.833372 2.739661 14 C 2.918694 3.478249 1.537108 2.176729 2.180220 15 H 3.884451 4.324747 2.179492 2.586663 2.430168 16 H 2.739747 3.833558 2.174013 2.421993 3.077260 11 12 13 14 15 11 C 0.000000 12 H 1.104767 0.000000 13 H 1.107128 1.770372 0.000000 14 C 1.534562 2.179621 2.172743 0.000000 15 H 2.179540 2.499162 2.517288 1.104697 0.000000 16 H 2.172796 2.517531 3.088003 1.107043 1.770325 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 -0.666284 1.307434 -0.044002 2 1 0 -1.235559 2.234189 -0.085554 3 6 0 0.667825 1.306605 0.043917 4 1 0 1.238249 2.232768 0.085113 5 6 0 1.490511 0.053297 0.114611 6 1 0 1.857485 -0.071280 1.155287 7 1 0 2.394980 0.156556 -0.516741 8 6 0 -1.490384 0.055033 -0.114343 9 1 0 -2.394460 0.159463 0.517423 10 1 0 -1.857983 -0.069201 -1.154875 11 6 0 0.700138 -1.193971 -0.312339 12 1 0 1.248199 -2.108340 -0.022394 13 1 0 0.615140 -1.218660 -1.415923 14 6 0 -0.701587 -1.193391 0.312198 15 1 0 -1.250574 -2.106948 0.021712 16 1 0 -0.616795 -1.218598 1.415702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114781 4.5415708 2.5450402 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 146.4442243399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618502453327E-02 A.U. after 2 cycles NFock= 1 Conv=0.94D-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 -- -1.07422 -0.94992 -0.94371 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64372 -0.61395 -0.55262 -0.52878 -0.50812 Alpha occ. eigenvalues -- -0.48658 -0.47825 -0.47268 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18255 0.20906 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156650 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 4.156641 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867979 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256198 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860925 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867465 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867466 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 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 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.867540 0.000000 0.000000 0.000000 14 C 0.000000 4.245290 0.000000 0.000000 15 H 0.000000 0.000000 0.877954 0.000000 16 H 0.000000 0.000000 0.000000 0.867546 Mulliken charges: 1 1 C -0.156650 2 H 0.132028 3 C -0.156641 4 H 0.132021 5 C -0.256198 6 H 0.139075 7 H 0.132535 8 C -0.256200 9 H 0.132534 10 H 0.139065 11 C -0.245275 12 H 0.122036 13 H 0.132460 14 C -0.245290 15 H 0.122046 16 H 0.132454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024622 3 C -0.024620 5 C 0.015412 8 C 0.015399 11 C 0.009221 14 C 0.009210 APT charges: 1 1 C -0.129150 2 H 0.139673 3 C -0.129119 4 H 0.139652 5 C -0.292127 6 H 0.132878 7 H 0.134532 8 C -0.292115 9 H 0.134519 10 H 0.132862 11 C -0.217279 12 H 0.113930 13 H 0.117549 14 C -0.217347 15 H 0.113956 16 H 0.117558 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010522 3 C 0.010533 5 C -0.024717 8 C -0.024734 11 C 0.014200 14 C 0.014167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3718 Z= -0.0002 Tot= 0.3718 N-N= 1.464442243399D+02 E-N=-2.509632397551D+02 KE=-2.116779977599D+01 Exact polarizability: 59.564 -0.012 39.687 2.193 -0.002 28.855 Approx polarizability: 42.261 -0.010 26.398 1.782 -0.001 20.193 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 --- -3.9468 -3.3497 -2.3529 0.0080 0.0182 0.1282 Low frequencies --- 119.5063 243.8485 343.4403 Diagonal vibrational polarizability: 3.6245770 1.9683894 6.5488272 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 -- 119.5062 243.8485 343.4403 Red. masses -- 1.7422 1.7380 1.8419 Frc consts -- 0.0147 0.0609 0.1280 IR Inten -- 0.8566 0.2433 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 0.00 0.09 0.00 -0.02 0.06 0.01 0.02 -0.18 4 1 -0.03 0.00 0.26 0.00 -0.03 0.13 0.05 0.01 -0.43 5 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 -0.05 -0.01 0.04 6 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 -0.35 0.07 0.16 7 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 0.13 -0.12 0.29 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 -0.15 -0.13 -0.12 -0.29 10 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 0.35 0.07 -0.16 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 -0.02 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 0.02 0.03 0.02 4 5 6 A A A Frequencies -- 469.4940 480.1063 672.2093 Red. masses -- 2.7737 4.2404 1.7008 Frc consts -- 0.3602 0.5759 0.4528 IR Inten -- 7.2699 0.2507 43.4934 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 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 4 1 0.03 0.14 -0.05 -0.12 -0.09 -0.25 0.01 0.14 0.31 5 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 6 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 7 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 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 -0.02 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 -0.02 7 8 9 A A A Frequencies -- 763.9683 806.2494 918.6493 Red. masses -- 1.3115 1.3468 2.3132 Frc consts -- 0.4510 0.5158 1.1502 IR Inten -- 31.2717 6.5471 18.5281 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 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 4 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 5 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 6 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.06 0.03 7 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 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 -0.06 -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 -- 929.1892 942.4713 960.7587 Red. masses -- 1.6620 1.5034 1.9448 Frc consts -- 0.8455 0.7868 1.0577 IR Inten -- 5.9370 4.4375 0.6239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.07 -0.02 0.01 0.08 0.00 -0.05 0.11 2 1 -0.05 -0.06 0.49 0.00 0.00 -0.34 -0.01 -0.09 -0.54 3 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 4 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 5 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 6 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 7 1 -0.15 0.03 -0.09 0.22 0.03 0.22 -0.16 -0.23 -0.14 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 0.16 -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 -0.06 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 0.06 0.10 0.03 0.02 0.01 0.05 0.07 0.10 -0.05 15 1 0.11 0.14 -0.28 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 -- 995.0801 1027.8909 1071.7415 Red. masses -- 1.9151 2.1209 2.0036 Frc consts -- 1.1173 1.3203 1.3560 IR Inten -- 15.7807 9.1561 0.9048 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 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 4 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 5 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 6 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.05 7 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 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 -- 1108.9030 1122.2664 1156.1328 Red. masses -- 1.1196 1.2308 1.1447 Frc consts -- 0.8111 0.9133 0.9015 IR Inten -- 4.2378 1.7877 0.9671 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 -0.07 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 3 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 4 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.23 0.14 -0.02 5 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 6 1 0.08 -0.46 -0.05 0.09 0.16 0.04 0.10 0.05 0.01 7 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 8 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 9 1 -0.03 -0.34 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 10 1 0.09 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 -0.23 -0.01 -0.17 0.19 -0.01 19 20 21 A A A Frequencies -- 1168.7591 1184.5418 1193.3660 Red. masses -- 1.2397 1.4375 1.3885 Frc consts -- 0.9977 1.1884 1.1651 IR Inten -- 0.1098 1.4629 0.1903 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 0.02 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 4 1 0.34 -0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 5 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 6 1 0.02 -0.26 -0.05 0.07 0.49 0.04 0.04 0.46 0.08 7 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 8 6 0.01 -0.04 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 -- 1225.9991 1268.2158 1269.7838 Red. masses -- 1.0652 1.0977 1.1220 Frc consts -- 0.9434 1.0402 1.0659 IR Inten -- 0.9915 58.6846 0.0082 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 5 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 6 1 -0.03 0.23 0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 7 1 -0.01 0.31 0.03 0.26 -0.04 0.41 0.25 -0.04 0.41 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 -- 1283.6302 1289.0494 1293.3143 Red. masses -- 2.0747 1.1010 1.2395 Frc consts -- 2.0142 1.0779 1.2215 IR Inten -- 0.0442 19.4014 8.7813 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 0.02 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 4 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 0.01 0.00 0.00 5 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 6 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 7 1 -0.10 -0.09 -0.12 -0.05 -0.02 -0.07 -0.03 0.10 -0.04 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 0.47 -0.11 -0.15 -0.42 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 -0.25 -0.05 0.27 0.41 0.01 0.17 0.47 0.02 28 29 30 A A A Frequencies -- 1308.2241 1323.8071 1344.8383 Red. masses -- 1.8254 1.2997 1.7431 Frc consts -- 1.8407 1.3419 1.8574 IR Inten -- 11.6137 4.0143 25.1607 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 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 4 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 5 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 6 1 0.05 0.26 0.02 0.00 0.24 0.02 -0.02 -0.31 -0.03 7 1 -0.01 0.21 0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 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 0.00 -0.32 0.06 0.03 -0.39 0.09 10 1 0.05 -0.26 0.02 0.00 -0.24 0.03 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 0.35 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 0.34 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 -- 1354.3001 1800.9068 2663.6644 Red. masses -- 2.0039 9.2581 1.0776 Frc consts -- 2.1655 17.6910 4.5047 IR Inten -- 1.0926 0.6444 1.3157 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 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 4 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 5 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 6 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 0.15 -0.05 0.38 7 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 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 -0.03 -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 -0.38 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 0.24 -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 -- 2665.5901 2677.9995 2686.5308 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5900 4.6340 IR Inten -- 26.4275 10.3654 77.8290 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 5 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 6 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 7 1 0.35 0.03 -0.21 0.28 0.03 -0.18 -0.20 -0.02 0.13 8 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.03 9 1 0.35 -0.03 -0.22 -0.28 0.03 0.17 -0.21 0.02 0.13 10 1 -0.18 -0.06 -0.44 0.12 0.03 0.29 0.08 0.02 0.18 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 0.31 -0.08 0.24 -0.41 0.11 13 1 0.01 0.01 0.24 -0.02 -0.03 -0.39 0.01 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 0.07 0.25 0.42 0.11 16 1 0.01 -0.01 0.23 0.02 -0.03 0.39 0.02 -0.03 0.40 37 38 39 A A A Frequencies -- 2738.6228 2740.0655 2743.6991 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6405 4.6335 IR Inten -- 57.8051 2.5271 25.3279 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 -0.02 0.03 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.03 -0.06 0.00 -0.06 -0.10 0.00 0.01 0.02 0.00 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 1 0.14 -0.05 0.43 0.15 -0.06 0.46 0.02 0.00 0.04 7 1 0.40 0.05 -0.29 0.43 0.05 -0.31 0.00 0.00 0.00 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.43 -0.05 -0.31 -0.40 0.05 0.29 0.00 0.00 0.00 10 1 0.15 0.06 0.45 -0.15 -0.06 -0.43 -0.01 0.00 -0.03 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 -0.27 0.45 -0.15 13 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 0.47 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 -0.03 -0.01 0.26 0.43 0.14 16 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.44 40 41 42 A A A Frequencies -- 2745.8836 2747.7203 2759.6556 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7371 4.6934 4.8329 IR Inten -- 83.1558 25.6258 48.9551 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 0.35 -0.56 0.02 -0.11 0.18 -0.01 -0.37 0.59 -0.03 3 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 4 1 0.36 0.57 0.03 -0.11 -0.18 -0.01 0.37 0.58 0.03 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 7 1 0.04 0.00 -0.03 -0.05 0.00 0.04 0.08 0.01 -0.05 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 -0.04 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 0.02 0.03 0.00 0.00 0.00 12 1 0.07 -0.11 0.04 0.20 -0.34 0.12 0.01 -0.02 0.01 13 1 -0.01 0.00 -0.16 -0.04 -0.01 -0.49 0.00 0.00 -0.02 14 6 -0.01 -0.01 0.01 -0.02 -0.03 0.03 0.00 0.00 0.00 15 1 0.07 0.12 0.04 0.22 0.36 0.13 -0.01 -0.02 -0.01 16 1 -0.01 0.00 -0.17 -0.04 0.01 -0.52 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 383.05202 397.38260 709.12089 X 1.00000 -0.00029 0.00247 Y 0.00029 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22612 0.21796 0.12214 Rotational constants (GHZ): 4.71148 4.54157 2.54504 Zero-point vibrational energy 356547.4 (Joules/Mol) 85.21688 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.94 350.84 494.13 675.50 690.77 (Kelvin) 967.16 1099.18 1160.01 1321.73 1336.89 1356.00 1382.32 1431.70 1478.90 1542.00 1595.46 1614.69 1663.42 1681.58 1704.29 1716.99 1763.94 1824.68 1826.93 1846.86 1854.65 1860.79 1882.24 1904.66 1934.92 1948.53 2591.10 3832.41 3835.18 3853.04 3865.31 3940.26 3942.34 3947.57 3950.71 3953.35 3970.52 Zero-point correction= 0.135802 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106837 Sum of electronic and zero-point Energies= 0.129617 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.791 21.904 74.936 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.942 9.625 Vibration 1 0.609 1.933 3.108 Vibration 2 0.659 1.773 1.775 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.722239D-49 -49.141319 -113.152069 Total V=0 0.210383D+14 13.323011 30.677367 Vib (Bot) 0.210109D-61 -61.677556 -142.017822 Vib (Bot) 1 0.171021D+01 0.233050 0.536617 Vib (Bot) 2 0.802690D+00 -0.095452 -0.219787 Vib (Bot) 3 0.539482D+00 -0.268023 -0.617145 Vib (Bot) 4 0.359421D+00 -0.444396 -1.023260 Vib (Bot) 5 0.348322D+00 -0.458020 -1.054629 Vib (V=0) 0.612032D+01 0.786774 1.811614 Vib (V=0) 1 0.228180D+01 0.358278 0.824966 Vib (V=0) 2 0.144568D+01 0.160072 0.368580 Vib (V=0) 3 0.123555D+01 0.091862 0.211520 Vib (V=0) 4 0.111578D+01 0.047578 0.109553 Vib (V=0) 5 0.110937D+01 0.045075 0.103789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117609D+06 5.070440 11.675119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065251 -0.000054828 0.000005182 2 1 -0.000019380 0.000025647 -0.000002746 3 6 -0.000022943 0.000022400 -0.000011706 4 1 -0.000000795 -0.000006102 0.000006459 5 6 -0.000019463 0.000032038 0.000019414 6 1 0.000011077 -0.000002217 -0.000004004 7 1 0.000001706 0.000009748 -0.000001471 8 6 -0.000042151 0.000027863 -0.000024731 9 1 0.000000223 0.000005489 -0.000005077 10 1 -0.000007792 0.000013577 0.000017033 11 6 0.000036723 -0.000068776 -0.000052201 12 1 -0.000010019 0.000013767 0.000005778 13 1 0.000003872 -0.000004262 0.000029789 14 6 0.000006530 0.000007360 0.000021353 15 1 -0.000010462 -0.000009909 -0.000008241 16 1 0.000007624 -0.000011795 0.000005168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068776 RMS 0.000023478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047682 RMS 0.000011716 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 --- 0.00117 0.00303 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03287 0.03378 Eigenvalues --- 0.03419 0.03963 0.04500 0.05968 0.06622 Eigenvalues --- 0.06831 0.07625 0.07642 0.07831 0.09213 Eigenvalues --- 0.09506 0.10803 0.10836 0.14156 0.15160 Eigenvalues --- 0.15897 0.24479 0.24782 0.25342 0.25396 Eigenvalues --- 0.25456 0.25485 0.25958 0.27121 0.27345 Eigenvalues --- 0.27978 0.32131 0.36339 0.36530 0.38194 Eigenvalues --- 0.43749 0.71684 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046383 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00003 0.00000 0.00015 0.00015 2.05698 R2 2.52657 -0.00003 0.00000 -0.00008 -0.00008 2.52649 R3 2.83622 0.00000 0.00000 -0.00005 -0.00005 2.83618 R4 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R5 2.83622 0.00000 0.00000 -0.00005 -0.00005 2.83618 R6 2.09853 0.00000 0.00000 -0.00002 -0.00002 2.09851 R7 2.09353 0.00000 0.00000 0.00005 0.00005 2.09358 R8 2.90468 0.00003 0.00000 0.00012 0.00012 2.90481 R9 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R10 2.09859 -0.00001 0.00000 -0.00008 -0.00008 2.09851 R11 2.90471 0.00005 0.00000 0.00009 0.00009 2.90481 R12 2.08771 -0.00002 0.00000 -0.00006 -0.00006 2.08765 R13 2.09217 -0.00003 0.00000 -0.00015 -0.00015 2.09202 R14 2.89990 0.00003 0.00000 0.00010 0.00010 2.90000 R15 2.08758 0.00002 0.00000 0.00007 0.00007 2.08765 R16 2.09201 0.00001 0.00000 0.00001 0.00001 2.09202 A1 2.12343 -0.00001 0.00000 -0.00003 -0.00003 2.12340 A2 2.00593 -0.00002 0.00000 -0.00010 -0.00010 2.00583 A3 2.15371 0.00003 0.00000 0.00014 0.00014 2.15385 A4 2.12336 0.00000 0.00000 0.00004 0.00004 2.12340 A5 2.15384 0.00000 0.00000 0.00000 0.00000 2.15385 A6 2.00587 0.00000 0.00000 -0.00005 -0.00005 2.00583 A7 1.89543 0.00000 0.00000 0.00010 0.00010 1.89553 A8 1.92073 -0.00001 0.00000 -0.00020 -0.00020 1.92053 A9 1.96348 0.00001 0.00000 0.00026 0.00026 1.96373 A10 1.84910 0.00000 0.00000 -0.00009 -0.00009 1.84901 A11 1.91686 0.00000 0.00000 -0.00001 -0.00001 1.91684 A12 1.91467 0.00000 0.00000 -0.00007 -0.00007 1.91460 A13 1.92058 0.00000 0.00000 -0.00005 -0.00005 1.92053 A14 1.89549 0.00000 0.00000 0.00004 0.00004 1.89553 A15 1.96379 -0.00002 0.00000 -0.00006 -0.00006 1.96373 A16 1.84911 -0.00001 0.00000 -0.00010 -0.00010 1.84901 A17 1.91462 0.00001 0.00000 -0.00002 -0.00002 1.91460 A18 1.91666 0.00002 0.00000 0.00018 0.00018 1.91684 A19 1.92156 0.00001 0.00000 -0.00008 -0.00008 1.92148 A20 1.91182 0.00000 0.00000 0.00002 0.00002 1.91183 A21 1.93514 -0.00002 0.00000 0.00007 0.00007 1.93521 A22 1.85588 0.00000 0.00000 0.00011 0.00011 1.85599 A23 1.92479 0.00001 0.00000 -0.00014 -0.00014 1.92465 A24 1.91299 0.00001 0.00000 0.00002 0.00002 1.91302 A25 1.93491 0.00001 0.00000 0.00030 0.00030 1.93521 A26 1.92162 0.00000 0.00000 -0.00014 -0.00014 1.92148 A27 1.91177 0.00000 0.00000 0.00006 0.00006 1.91183 A28 1.92475 0.00000 0.00000 -0.00010 -0.00010 1.92465 A29 1.91315 -0.00001 0.00000 -0.00013 -0.00013 1.91302 A30 1.85600 0.00000 0.00000 0.00000 0.00000 1.85599 D1 0.00823 0.00000 0.00000 0.00023 0.00023 0.00846 D2 3.13282 0.00000 0.00000 0.00016 0.00016 3.13297 D3 3.13271 0.00001 0.00000 0.00027 0.00027 3.13297 D4 -0.02589 0.00000 0.00000 0.00019 0.00019 -0.02570 D5 -0.73886 0.00000 0.00000 -0.00012 -0.00012 -0.73898 D6 1.27792 -0.00001 0.00000 -0.00024 -0.00024 1.27768 D7 -2.87968 0.00000 0.00000 -0.00002 -0.00002 -2.87970 D8 2.41880 0.00000 0.00000 -0.00015 -0.00015 2.41865 D9 -1.84760 -0.00001 0.00000 -0.00027 -0.00027 -1.84788 D10 0.27798 0.00000 0.00000 -0.00005 -0.00005 0.27793 D11 -1.84709 0.00000 0.00000 -0.00078 -0.00078 -1.84787 D12 2.41927 0.00001 0.00000 -0.00062 -0.00062 2.41865 D13 0.27849 0.00000 0.00000 -0.00056 -0.00056 0.27793 D14 1.27854 -0.00001 0.00000 -0.00086 -0.00086 1.27768 D15 -0.73828 0.00000 0.00000 -0.00070 -0.00070 -0.73898 D16 -2.87906 0.00000 0.00000 -0.00064 -0.00064 -2.87970 D17 -2.90737 0.00000 0.00000 0.00105 0.00105 -2.90632 D18 1.34092 0.00000 0.00000 0.00095 0.00095 1.34187 D19 -0.77254 0.00000 0.00000 0.00086 0.00086 -0.77168 D20 -0.79400 0.00001 0.00000 0.00135 0.00135 -0.79266 D21 -2.82890 0.00000 0.00000 0.00124 0.00124 -2.82766 D22 1.34082 0.00001 0.00000 0.00116 0.00116 1.34198 D23 1.23163 0.00001 0.00000 0.00119 0.00119 1.23282 D24 -0.80327 0.00000 0.00000 0.00108 0.00108 -0.80218 D25 -2.91673 0.00001 0.00000 0.00100 0.00100 -2.91573 D26 -0.77193 0.00000 0.00000 0.00025 0.00025 -0.77168 D27 -2.90659 0.00000 0.00000 0.00027 0.00027 -2.90631 D28 1.34155 0.00000 0.00000 0.00032 0.00032 1.34187 D29 -2.91610 0.00000 0.00000 0.00037 0.00037 -2.91573 D30 1.23243 0.00000 0.00000 0.00039 0.00039 1.23282 D31 -0.80262 0.00000 0.00000 0.00043 0.00043 -0.80218 D32 1.34158 0.00000 0.00000 0.00039 0.00039 1.34198 D33 -0.79307 0.00000 0.00000 0.00041 0.00041 -0.79266 D34 -2.82812 0.00000 0.00000 0.00046 0.00046 -2.82766 D35 1.03599 -0.00001 0.00000 -0.00072 -0.00072 1.03527 D36 -3.11436 -0.00001 0.00000 -0.00077 -0.00077 -3.11513 D37 -1.07668 -0.00001 0.00000 -0.00091 -0.00091 -1.07758 D38 -3.11425 0.00000 0.00000 -0.00088 -0.00088 -3.11513 D39 -0.98142 0.00000 0.00000 -0.00092 -0.00092 -0.98234 D40 1.05627 -0.00001 0.00000 -0.00106 -0.00106 1.05520 D41 -1.07678 0.00000 0.00000 -0.00081 -0.00081 -1.07758 D42 1.05605 0.00000 0.00000 -0.00085 -0.00085 1.05520 D43 3.09374 0.00000 0.00000 -0.00099 -0.00099 3.09275 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-6.116511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RPM6|ZDO|C6H10|SL8514|20-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cycl ohexene||0,1|C,-0.6371691361,1.3128301917,0.0497010708|H,-1.1863658471 ,2.2525167275,0.0565595425|C,0.6950422249,1.2777251154,0.1572105649|H, 1.2838026202,2.1870730594,0.2635445636|C,1.4903228414,0.0048996866,0.1 631907938|H,1.8377804876,-0.190793002,1.1996141114|H,2.4068157691,0.12 68117724,-0.4471441364|C,-1.4858098086,0.0852029192,-0.1094771107|H,-2 .3976112598,0.1705104858,0.5140025592|H,-1.8390518301,0.0326096367,-1. 1610110874|C,0.6812639055,-1.1966034562,-0.3510703908|H,1.2054986626,- 2.1386084298,-0.1095869042|H,0.6136065873,-1.152143435,-1.4552344875|C ,-0.7300516063,-1.2037000445,0.2514395899|H,-1.2930944845,-2.085740862 5,-0.1025985117|H,-0.663633126,-1.2979423647,1.3524628326||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=9.443e-010|RMSF=2.348e-005|Z eroPoint=0.1358017|Thermal=0.1414967|Dipole=-0.0031378,-0.1459692,-0.0 090402|DipoleDeriv=-0.0771012,0.1768534,0.0186447,0.2749347,-0.1460532 ,0.0466892,0.0388674,0.0246229,-0.1642969,0.1256749,-0.0600572,-0.0009 841,-0.1230091,0.1503642,-0.0081232,-0.0027926,-0.0051329,0.1429788,-0 .0965928,-0.1795488,-0.0051157,-0.2794107,-0.1181225,-0.042555,0.00388 23,-0.0210678,-0.1726419,0.1334944,0.0603616,0.0067614,0.1230917,0.140 8194,0.008211,0.0125301,0.005143,0.1446429,-0.4013174,0.0148862,0.0083 581,0.0375855,-0.1810096,0.0541852,-0.0465663,0.0415469,-0.2940526,0.1 45496,-0.0028204,0.0015492,0.0145496,0.0897542,-0.0080065,0.0363196,-0 .0157278,0.1633831,0.1692069,-0.0010697,-0.0099977,-0.0055617,0.088093 9,-0.0126295,-0.0174594,-0.0171139,0.1462954,-0.4030352,-0.0060174,0.0 050533,-0.0218845,-0.1694768,-0.0391869,-0.051532,-0.0241763,-0.303833 4,0.1693635,-0.0012663,-0.0096125,0.0040589,0.0850805,0.005528,-0.0162 956,0.0103026,0.1491121,0.1448145,0.0002067,0.0018837,-0.021294,0.0887 393,-0.0013013,0.0345326,0.004962,0.1650332,-0.1361165,0.1177232,-0.01 13026,0.1110618,-0.2581953,0.0165373,0.0114444,0.0063849,-0.2575245,0. 0959484,-0.0264778,0.0021276,-0.0293646,0.1252405,-0.0083387,0.0071863 ,-0.009803,0.1206023,0.0881106,-0.0198837,0.005418,-0.0177121,0.115144 4,-0.0062629,-0.01015,0.0109783,0.1493905,-0.1461344,-0.1201284,-0.026 6028,-0.116336,-0.2456433,-0.0148511,-0.002813,-0.0057094,-0.2602629,0 .0983725,0.0270943,0.0057709,0.0293484,0.1206588,0.0083312,0.0112283,0 .0095893,0.1228374,0.0897775,0.0201441,0.0080512,0.019943,0.114574,0.0 017721,-0.0083924,-0.0147997,0.1483229|Polar=59.4763161,-0.586194,39.6 628782,2.6564672,0.6012906,28.9675001|HyperPolar=2.835015,43.8904929,- 2.2880967,10.4374372,2.9141382,5.1682542,1.1621294,0.503494,-6.0557146 ,-1.1245855|PG=C01 [X(C6H10)]|NImag=0||0.88487252,0.00799030,0.4899978 9,0.06436653,0.02243393,0.15522507,-0.08027470,0.08005967,0.00115417,0 .11187203,0.08141433,-0.17140481,-0.00060072,-0.09605305,0.21437511,0. 00094827,-0.00069524,-0.04085042,0.00186011,0.00296943,0.02293652,-0.5 9369649,0.01951006,-0.04323088,-0.03288005,0.01526937,-0.00213240,0.88 314477,0.00843740,-0.06598540,0.00034771,0.02936162,-0.00529344,0.0018 1007,-0.03253666,0.49248623,-0.04389773,0.00083287,-0.06005481,-0.0015 5561,0.00073889,0.00533868,0.06174376,0.01618975,0.15446167,-0.0347159 6,-0.02768463,-0.00510437,-0.00081149,-0.00002839,0.00015317,-0.087306 81,-0.08312205,-0.00914489,0.12021194,-0.01362644,-0.00301284,-0.00173 323,0.00008832,0.00102457,0.00023729,-0.08444197,-0.16259967,-0.014624 65,0.09905467,0.20394056,-0.00400361,-0.00281488,0.00489600,0.00016028 ,0.00022955,-0.00282667,-0.00950958,-0.01451795,-0.04260318,0.01416762 ,0.01944944,0.02500693,-0.03588560,0.03170993,-0.00236084,-0.00247011, -0.00041767,-0.00111143,-0.10444964,0.08009449,0.00039608,0.00545809,- 0.00350252,0.00038206,0.46540247,0.02427749,-0.00687224,0.00106056,-0. 00019340,0.00050367,-0.00042325,0.07640675,-0.18722653,0.00075861,0.00 884921,-0.03674576,-0.00152049,-0.01337110,0.48892569,-0.00314099,0.00 226075,0.00630048,-0.00081111,-0.00072728,0.00845804,0.00243529,-0.001 24000,-0.06128593,0.00056689,-0.00294057,0.00651586,0.00571983,0.01687 812,0.40283441,-0.00024684,0.00084617,0.00007767,-0.00017072,-0.000004 48,0.00077153,-0.00899872,0.01514057,-0.01667101,0.00010080,0.00030954 ,0.00006920,-0.04884760,0.00852901,-0.05002307,0.06316719,0.00062738,- 0.00117997,-0.00011946,0.00022761,0.00010941,-0.00116682,0.01543820,-0 .01412902,0.02232129,0.00033890,-0.00075413,-0.00004411,0.00983284,-0. 03872032,0.03201452,-0.01330772,0.05627423,0.00056167,-0.00041362,-0.0 0014698,0.00001535,0.00013515,0.00005315,-0.01020660,0.01262817,-0.005 23776,0.00014094,0.00023809,0.00009749,-0.04998933,0.02864764,-0.18659 642,0.07009481,-0.03582389,0.23009864,-0.00009115,0.00093271,0.0000735 9,-0.00016935,0.00017092,-0.00062457,-0.02484967,0.01381979,0.01258435 ,0.00037625,0.00022471,0.00002950,-0.15202427,-0.01659263,0.08094527,0 .00326695,-0.00058603,0.00275059,0.19707107,0.00112142,-0.00209555,0.0 0026183,0.00027693,-0.00001387,0.00093175,0.02338199,-0.00442050,-0.01 252977,0.00077233,-0.00042817,-0.00034274,-0.01637092,-0.03623037,0.00 994963,-0.00340446,0.00277710,0.00504644,0.01996725,0.05202736,0.00004 880,0.00024983,-0.00006319,-0.00005338,-0.00001097,-0.00003129,0.00656 233,-0.00413822,0.00108356,0.00009968,-0.00034750,0.00028939,0.0827472 8,0.01052803,-0.08862322,0.01627064,0.00468336,-0.02122619,-0.10117743 ,-0.00935970,0.10269738,-0.11124949,-0.08272552,-0.00993873,0.00515278 ,0.00164430,0.00064721,-0.03820655,-0.02983762,-0.00620704,-0.00243384 ,0.00067376,-0.00104639,-0.00231758,-0.00025057,-0.00035074,0.00006697 ,-0.00012012,0.00014646,0.00026345,-0.00000056,-0.00000112,0.46651553, -0.07932990,-0.17864961,-0.01540678,-0.01064381,-0.03633697,-0.0037915 5,-0.02236378,-0.00399353,-0.00228375,0.00041350,0.00044185,-0.0005140 7,0.00039008,-0.00001901,0.00028002,-0.00001290,-0.00005148,-0.0000385 8,-0.00004665,0.00001646,0.00000207,0.01363230,0.49067134,-0.00738668, -0.01350928,-0.06306354,-0.00061472,-0.00234838,0.00640951,-0.00612449 ,-0.00346912,0.00573755,-0.00076298,-0.00022205,0.00848375,-0.00031484 ,0.00013107,-0.00324354,-0.00025355,0.00048379,-0.00009026,0.00024917, -0.00030608,-0.00002591,0.00685871,-0.00624159,0.39995233,-0.02644380, -0.01439525,0.01137373,0.00033201,-0.00026157,0.00001245,-0.00018244,- 0.00101356,-0.00006234,-0.00018615,-0.00008125,-0.00067949,0.00026429, 0.00000366,0.00026537,-0.00001612,-0.00003867,-0.00001030,-0.00004038, 0.00001238,0.00001040,-0.15075383,0.01151744,0.08233253,0.19553332,-0. 02311908,-0.00472918,0.01121027,-0.00081326,-0.00045731,0.00024752,-0. 00119781,-0.00191162,-0.00049522,-0.00025842,0.00011234,-0.00088741,-0 .00001064,-0.00002119,0.00029583,0.00001371,-0.00003682,0.00000136,-0. 00001241,-0.00001330,-0.00000591,0.01107489,-0.03527800,-0.00681638,-0 .01361927,0.05141757,0.00387823,0.00310764,0.00298029,0.00001530,0.000 25058,0.00036216,-0.00010972,-0.00048152,-0.00015542,-0.00008538,0.000 03079,-0.00014069,-0.00000186,-0.00000152,0.00001078,-0.00001108,-0.00 000048,0.00005843,0.00000913,0.00000476,-0.00000745,0.08406334,-0.0074 7320,-0.09083222,-0.10291633,0.00734398,0.10483590,-0.01024572,-0.0130 0552,-0.01935287,0.00007163,-0.00034980,0.00002835,-0.00031223,-0.0008 8811,-0.00002600,-0.00018201,-0.00008305,0.00081597,0.00007278,0.00004 102,-0.00027065,-0.00006068,0.00003265,-0.00003273,-0.00001502,-0.0000 1314,-0.00001289,-0.04939214,-0.00171016,-0.05163315,0.00339616,0.0013 9193,0.01640314,0.06397491,-0.01412098,-0.00859934,-0.02203024,-0.0003 8746,-0.00068748,-0.00005716,-0.00073077,-0.00116272,-0.00001036,-0.00 021782,-0.00000319,0.00112495,0.00009700,-0.00000417,-0.00046141,-0.00 002340,0.00005526,0.00001598,0.00003873,-0.00003641,-0.00001060,-0.003 01626,-0.03334175,-0.01096746,0.00024935,0.00352818,-0.00232695,0.0040 9051,0.04981802,-0.01256351,-0.01261981,-0.00951775,0.00008393,-0.0003 4145,0.00006122,0.00049267,0.00026168,-0.00009917,-0.00001765,-0.00014 270,0.00017680,0.00016146,0.00004295,-0.00014316,-0.00003652,-0.000003 71,-0.00003240,-0.00000588,-0.00001261,0.00005690,-0.05161554,-0.00760 883,-0.19141856,0.00263502,-0.00210691,-0.02210399,0.07223177,0.010583 02,0.23573864,-0.00035447,0.00211338,0.00072532,0.00006023,-0.00013787 ,-0.00020547,0.00911421,0.00414705,0.00290180,-0.00072435,0.00142234,- 0.00026796,-0.09473798,-0.05387173,-0.02501591,-0.00728651,-0.01057373 ,-0.01274883,-0.02241769,-0.02291826,-0.00282907,-0.02845358,0.0169124 4,0.00524418,-0.00068912,0.00145190,-0.00054419,-0.00034825,0.00003428 ,-0.00017481,0.46367551,0.00171604,-0.00306573,-0.00095494,-0.00020518 ,0.00019402,0.00020403,-0.00540138,-0.04058330,-0.01027133,0.00153024, -0.00181485,0.00004362,-0.05706533,-0.13857612,-0.03757251,-0.00640527 ,-0.00225593,-0.00921348,-0.01576649,-0.00938259,-0.00035165,0.0254281 0,-0.00494313,-0.00667068,0.00132143,-0.00217670,0.00072539,-0.0000268 6,-0.00004799,-0.00016434,0.00342315,0.45530590,0.00066682,-0.00099279 ,0.00068695,-0.00003954,0.00003996,-0.00017133,0.00006120,-0.00642935, 0.00244784,-0.00002009,0.00013000,0.00020574,-0.02575420,-0.03793430,- 0.07456497,-0.01950295,-0.02044875,-0.01677135,0.00592045,0.00702579,0 .00544776,0.00021558,-0.00276259,0.00503086,-0.00033624,0.00053694,0.0 0001852,-0.00010863,0.00007184,-0.00007305,-0.00933038,0.01273406,0.43 053701,0.00001386,-0.00020254,0.00001894,-0.00003606,0.00001697,0.0000 2450,-0.00081688,-0.00139617,-0.00060572,0.00019938,-0.00024180,0.0000 0126,0.00565858,-0.01015592,0.00111093,0.00050040,-0.00032942,0.000063 67,0.00002964,-0.00055393,-0.00008711,-0.00280180,0.00015028,0.0012677 8,-0.00026544,0.00045981,-0.00012182,0.00004238,-0.00002798,0.00006550 ,-0.07394259,0.07160945,-0.01874266,0.09855275,-0.00019687,0.00017076, -0.00001726,-0.00001345,-0.00000827,0.00005507,-0.00128942,-0.00194584 ,-0.00080527,0.00018827,-0.00034135,-0.00001501,0.00164505,-0.03568701 ,-0.00045114,0.00007641,-0.00020869,-0.00048000,-0.00047463,-0.0006545 5,0.00014042,-0.00017966,0.00030371,-0.00000255,0.00002389,0.00004250, -0.00004003,0.00004105,-0.00002200,0.00004830,0.07131541,-0.16236791,0 .03397232,-0.08730458,0.20719340,-0.00009579,0.00011487,-0.00001321,-0 .00001238,0.00002142,0.00001777,-0.00059100,-0.00103373,-0.00020461,0. 00009889,-0.00013990,0.00001628,0.00129819,-0.00866765,0.00361888,-0.0 0007662,-0.00091364,0.00013091,0.00006837,0.00008384,0.00007171,0.0012 5996,-0.00003136,-0.00035149,0.00008088,-0.00016809,0.00007938,-0.0000 1147,0.00003849,-0.00000571,-0.02003841,0.03650298,-0.04373277,0.02102 131,-0.03805300,0.04831256,0.00003759,0.00023767,-0.00005115,-0.000009 74,0.00000579,0.00001861,-0.00008732,0.00012276,0.00009615,-0.00001488 ,0.00006306,0.00003568,-0.00284122,-0.00678589,-0.01632910,-0.00067138 ,-0.00134729,-0.00071672,-0.00036927,-0.00049269,-0.00071875,-0.000236 37,0.00030345,0.00022798,0.00005926,-0.00008792,0.00006243,-0.00047604 ,0.00022708,0.00006045,-0.03423598,0.00135063,-0.01220819,0.00082708,0 .00457213,-0.01140374,0.04929732,0.00013549,-0.00015718,0.00000841,0.0 0001471,-0.00002058,-0.00005148,-0.00021580,-0.00019707,-0.00030402,-0 .00004777,0.00000810,-0.00002958,-0.00855209,-0.00516425,-0.02385888,- 0.00145441,-0.00181808,-0.00088308,-0.00030422,0.00029052,-0.00048122, 0.00040760,-0.00022447,-0.00032733,0.00002604,-0.00000909,-0.00000035, 0.00032345,-0.00000479,-0.00004072,0.00135325,-0.03501895,0.01009841,0 .00495982,-0.00405955,0.01970673,0.00409263,0.04238680,0.00003571,0.00 006750,-0.00010694,0.00002612,-0.00004745,0.00001699,0.00019187,-0.000 26079,-0.00015342,-0.00009158,0.00003956,0.00004095,-0.00981979,-0.011 58750,-0.01887372,-0.00066045,-0.00091207,-0.00043425,-0.00036409,-0.0 0004493,0.00042922,0.00015056,-0.00048270,-0.00018866,-0.00000838,0.00 011023,-0.00002460,0.00011409,-0.00005867,0.00016470,-0.01157143,0.008 25903,-0.21033596,-0.00469359,0.00755433,-0.01188674,0.01039614,-0.004 25916,0.26366453,0.00906798,-0.00664594,0.00256024,-0.00085187,-0.0014 1951,-0.00044808,-0.00052487,-0.00229805,0.00048372,0.00007577,0.00016 776,-0.00019406,-0.03021405,-0.01638334,0.00344746,-0.00034660,-0.0000 0001,-0.00016956,-0.00080686,-0.00142702,-0.00075735,-0.08996620,0.054 17523,-0.01691725,-0.02074859,0.02359470,0.00001760,-0.00648511,0.0121 3926,-0.01092159,-0.17289051,0.00082997,0.05270958,-0.02696465,0.01154 874,0.00783866,-0.00838357,-0.00036174,0.01470933,0.46336898,0.0031978 7,-0.04189051,0.00467532,-0.00155614,-0.00163827,-0.00026269,-0.001897 53,-0.00306882,0.00045414,0.00021413,0.00020199,-0.00014809,-0.0242104 8,-0.00416863,0.00524170,0.00005309,-0.00006046,0.00017370,-0.00132301 ,-0.00187564,-0.00093903,0.05743116,-0.15165426,0.02922622,0.01545040, -0.00999682,-0.00139644,0.00879514,-0.00697090,0.01098514,-0.00234649, -0.05622659,0.00130710,0.02249167,-0.00301020,-0.00700330,-0.00200668, 0.00361403,0.00119083,-0.00246640,0.45821127,0.00074708,0.00093347,0.0 0381914,-0.00022028,-0.00035960,0.00015700,0.00047658,0.00049447,0.000 86394,-0.00001452,0.00000817,-0.00019487,-0.00275314,0.00156926,0.0060 2727,-0.00010671,-0.00006541,-0.00006038,-0.00052745,-0.00076035,-0.00 016516,-0.01724396,0.02961982,-0.06623690,0.00750440,-0.00912316,0.004 39178,-0.01764954,0.02250192,-0.01286631,0.05248462,-0.00040640,-0.081 71576,0.00044935,-0.00162492,0.00371419,0.02856984,0.00005171,-0.02178 861,-0.01016121,-0.00889083,0.42794354,-0.00070245,0.00140030,-0.00040 347,0.00020049,0.00021646,0.00002885,0.00003118,0.00020464,0.00004516, -0.00003615,-0.00001831,0.00001980,-0.00280162,-0.00017290,0.00124902, 0.00004165,0.00001757,0.00006622,-0.00028539,-0.00042821,-0.00017478,0 .00593881,0.00816074,0.00215422,0.00007184,0.00053022,-0.00002831,0.00 051046,0.00028446,0.00012053,-0.02839298,-0.02132660,-0.00220249,-0.00 087608,-0.00009294,-0.00010785,-0.00014456,-0.00038951,0.00028619,-0.0 8005198,-0.07196713,-0.02933662,0.10603454,0.00129248,-0.00225979,0.00 057968,-0.00022272,-0.00035561,-0.00003116,0.00021364,0.00016249,0.000 03853,0.00001630,0.00000150,-0.00005791,0.00015551,0.00029600,0.000028 66,-0.00004171,-0.00001021,-0.00005173,-0.00002072,0.00003736,0.000039 94,-0.00359757,-0.03647533,-0.00456588,0.00043284,-0.00065875,-0.00022 546,-0.00010276,-0.00038298,0.00041327,-0.01138649,-0.00252614,0.00080 262,0.00016295,0.00047913,-0.00007271,-0.00021392,0.00004576,0.0003802 9,-0.07150833,-0.14604357,-0.04601029,0.08802992,0.18822265,-0.0003923 1,0.00080795,-0.00000497,0.00007859,0.00009018,0.00002935,-0.00007476, -0.00008837,-0.00002224,-0.00001152,-0.00002292,0.00000802,0.00128246, 0.00005710,-0.00034412,-0.00001828,-0.00003858,-0.00001672,0.00008511, 0.00015824,0.00010441,0.00123982,0.00366832,0.00412882,0.00011854,-0.0 0017530,0.00003282,-0.00004986,0.00085411,0.00029587,0.00669587,0.0058 3106,0.00465431,-0.00008806,0.00010724,0.00023482,0.00066554,0.0003612 0,0.00009131,-0.03069093,-0.04848277,-0.05397053,0.03384817,0.05468437 ,0.05982826,-0.00008513,-0.00014014,0.00009216,-0.00001526,-0.00006581 ,0.00002902,0.00002162,-0.00023676,-0.00008072,-0.00001077,-0.00000881 ,0.00001980,-0.00026619,-0.00032922,0.00020157,-0.00049877,-0.00021214 ,0.00003450,0.00006163,0.00007691,0.00007261,-0.00212582,0.00845126,-0 .01432692,-0.00033109,0.00060164,-0.00063065,-0.00055108,0.00136393,-0 .00051570,-0.00837588,-0.00101145,0.02867166,-0.00012081,0.00014030,0. 00067082,-0.00275100,0.00001246,0.00129944,-0.03427784,0.00014000,-0.0 1221857,0.00046203,-0.00320909,-0.01268850,0.04886427,0.00018396,-0.00 026612,0.00028498,0.00005969,0.00000998,0.00002418,-0.00014570,-0.0001 3078,-0.00000973,-0.00001854,-0.00003083,0.00004466,-0.00042350,-0.000 29014,0.00030291,-0.00031435,0.00000883,0.00001798,-0.00002723,0.00000 189,0.00000088,0.00943503,-0.01046606,0.02560535,0.00037206,0.00018787 ,0.00048302,0.00146380,-0.00213799,0.00070656,-0.00093885,0.00348631,0 .00184848,0.00036119,0.00011580,-0.00038498,-0.00004084,0.00032892,0.0 0005158,0.00005492,-0.03542242,0.01206242,-0.00444852,-0.00053262,-0.0 1781178,-0.00557305,0.04513751,0.00022715,0.00023695,-0.00008597,-0.00 008668,-0.00003948,0.00003946,0.00001524,-0.00007289,-0.00011656,0.000 02594,0.00004036,0.00002834,0.00011850,0.00046166,-0.00009103,0.000076 68,0.00003396,0.00017404,-0.00001626,-0.00010634,-0.00003788,-0.008177 79,0.01306448,-0.01429220,-0.00032041,0.00003244,0.00049441,-0.0004452 6,0.00073249,-0.00023409,0.01467445,0.00130453,-0.02166358,0.00031571, -0.00038857,-0.00000217,0.00129479,0.00000965,-0.00061477,-0.01150673, 0.01386961,-0.20991802,-0.00556461,-0.00595215,-0.01504959,0.00936943, -0.02322678,0.26136959||-0.00006525,0.00005483,-0.00000518,0.00001938, -0.00002565,0.00000275,0.00002294,-0.00002240,0.00001171,0.00000080,0. 00000610,-0.00000646,0.00001946,-0.00003204,-0.00001941,-0.00001108,0. 00000222,0.00000400,-0.00000171,-0.00000975,0.00000147,0.00004215,-0.0 0002786,0.00002473,-0.00000022,-0.00000549,0.00000508,0.00000779,-0.00 001358,-0.00001703,-0.00003672,0.00006878,0.00005220,0.00001002,-0.000 01377,-0.00000578,-0.00000387,0.00000426,-0.00002979,-0.00000653,-0.00 000736,-0.00002135,0.00001046,0.00000991,0.00000824,-0.00000762,0.0000 1179,-0.00000517|||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 21:39:01 2017.