Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexa ne\4.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24539 -0.77426 -0.09237 H -2.0282 -1.14951 0.59237 H -1.52723 -1.13131 -1.10232 C -1.25004 0.76664 -0.09248 H -1.50781 1.12195 -1.10945 H -2.05252 1.13722 0.57173 C 0.01016 -1.40849 0.01462 H -0.12921 -1.39616 1.11703 H 0.08625 -2.47418 -0.27189 C 1.26068 -0.66502 -0.25696 H 2.14294 -1.25977 -0.46505 C 1.2566 0.67281 -0.25675 H 2.06486 1.27283 -0.65939 C 0.0859 1.40873 0.32686 H 0.17264 1.3958 1.43464 H 0.096 2.47479 0.03196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,7) 1.4107 estimate D2E/DX2 ! ! R5 R(4,5) 1.1077 estimate D2E/DX2 ! ! R6 R(4,6) 1.1057 estimate D2E/DX2 ! ! R7 R(4,14) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.1112 estimate D2E/DX2 ! ! R9 R(7,9) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.48 estimate D2E/DX2 ! ! R11 R(10,11) 1.0842 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 1.5009 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.969 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7129 estimate D2E/DX2 ! ! A3 A(2,1,7) 115.504 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7549 estimate D2E/DX2 ! ! A5 A(3,1,7) 98.6667 estimate D2E/DX2 ! ! A6 A(4,1,7) 116.8894 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7556 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.7132 estimate D2E/DX2 ! ! A9 A(1,4,14) 114.4687 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9694 estimate D2E/DX2 ! ! A11 A(5,4,14) 108.5458 estimate D2E/DX2 ! ! A12 A(6,4,14) 109.0393 estimate D2E/DX2 ! ! A13 A(1,7,8) 87.6291 estimate D2E/DX2 ! ! A14 A(1,7,9) 118.3413 estimate D2E/DX2 ! ! A15 A(1,7,10) 120.8144 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0376 estimate D2E/DX2 ! ! A17 A(8,7,10) 106.4059 estimate D2E/DX2 ! ! A18 A(9,7,10) 112.2299 estimate D2E/DX2 ! ! A19 A(7,10,11) 116.5671 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.9833 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4418 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.4422 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.5216 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0361 estimate D2E/DX2 ! ! A25 A(4,14,12) 111.4835 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.5257 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.6984 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.7253 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.2078 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0381 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -116.9679 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.4807 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 121.4602 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -1.4817 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 114.0055 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -123.0535 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 109.043 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -135.4698 estimate D2E/DX2 ! ! D9 D(7,1,4,14) -12.5288 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -40.9021 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 66.0654 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -148.6273 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -153.3014 estimate D2E/DX2 ! ! D14 D(3,1,7,9) -46.3339 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 98.9735 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 90.4699 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -162.5626 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -17.2552 estimate D2E/DX2 ! ! D19 D(1,4,14,12) 40.4687 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -79.9041 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 164.0993 estimate D2E/DX2 ! ! D22 D(5,4,14,12) -81.218 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 158.4091 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 42.4125 estimate D2E/DX2 ! ! D25 D(6,4,14,12) 163.7729 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 43.4001 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -72.5965 estimate D2E/DX2 ! ! D28 D(1,7,10,11) -161.216 estimate D2E/DX2 ! ! D29 D(1,7,10,12) 17.7992 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 101.5801 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -79.4047 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -13.9796 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 165.0356 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -165.8019 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 14.3 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 13.1426 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -166.7556 estimate D2E/DX2 ! ! D38 D(10,12,14,4) -42.74 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 78.102 estimate D2E/DX2 ! ! D40 D(10,12,14,16) -165.5103 estimate D2E/DX2 ! ! D41 D(13,12,14,4) 137.3554 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -101.8025 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 14.5851 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245393 -0.774255 -0.092368 2 1 0 -2.028203 -1.149514 0.592371 3 1 0 -1.527234 -1.131312 -1.102318 4 6 0 -1.250035 0.766643 -0.092475 5 1 0 -1.507811 1.121947 -1.109449 6 1 0 -2.052521 1.137224 0.571725 7 6 0 0.010157 -1.408491 0.014622 8 1 0 -0.129208 -1.396165 1.117028 9 1 0 0.086253 -2.474179 -0.271888 10 6 0 1.260679 -0.665017 -0.256956 11 1 0 2.142944 -1.259770 -0.465048 12 6 0 1.256596 0.672814 -0.256746 13 1 0 2.064855 1.272827 -0.659391 14 6 0 0.085895 1.408726 0.326864 15 1 0 0.172643 1.395796 1.434642 16 1 0 0.096000 2.474791 0.031956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105658 0.000000 3 H 1.107665 1.767278 0.000000 4 C 1.540905 2.178582 2.167684 0.000000 5 H 2.167694 2.885574 2.253354 1.107667 0.000000 6 H 2.178584 2.286960 2.867856 1.105656 1.767283 7 C 1.410712 2.134426 1.920405 2.516100 3.157670 8 H 1.759340 1.985518 2.636308 2.719722 3.632992 9 H 2.166853 2.640569 2.257487 3.510097 4.021775 10 C 2.513845 3.431157 2.950344 2.894890 3.403604 11 H 3.443174 4.304505 3.727308 3.969568 4.406341 12 C 2.894992 3.851205 3.423386 2.513760 2.927588 13 H 3.933167 4.918106 4.345017 3.400899 3.604062 14 C 2.591040 3.329339 3.331147 1.540398 2.164518 15 H 3.008605 3.468681 3.963839 2.179893 3.061261 16 H 3.517256 4.238147 4.114055 2.178317 2.388556 6 7 8 9 10 6 H 0.000000 7 C 3.323502 0.000000 8 H 3.227158 1.111248 0.000000 9 H 4.281153 1.106151 1.771334 0.000000 10 C 3.861616 1.479971 2.086671 2.156981 0.000000 11 H 4.941903 2.191115 2.772047 2.396264 1.084170 12 C 3.442716 2.441123 2.844008 3.357603 1.337837 13 H 4.299630 3.444640 3.884983 4.255007 2.136327 14 C 2.169445 2.835479 2.921993 3.928798 2.453849 15 H 2.400592 3.147520 2.826135 4.230415 2.879631 16 H 2.587775 3.884269 4.026462 4.958298 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136325 0.000000 13 H 2.541243 1.084168 0.000000 14 C 3.461134 1.500902 2.215277 0.000000 15 H 3.813521 2.135053 2.824989 1.111245 0.000000 16 H 4.287650 2.162742 2.408125 1.106150 1.771336 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 1.235561 -0.716914 -0.083630 2 1 0 1.905135 -1.310281 0.566035 3 1 0 1.709653 -0.710134 -1.084687 4 6 0 -0.135697 -1.411765 -0.189559 5 1 0 -0.307210 -1.702252 -1.244608 6 1 0 -0.121390 -2.354978 0.387173 7 6 0 1.229580 0.672909 0.158164 8 1 0 1.250786 0.437436 1.243970 9 1 0 2.152987 1.245823 -0.048380 10 6 0 0.008565 1.477112 -0.071384 11 1 0 0.145170 2.547820 -0.173118 12 6 0 -1.181967 0.873756 -0.163055 13 1 0 -2.071279 1.361841 -0.545570 14 6 0 -1.324358 -0.552702 0.281525 15 1 0 -1.383132 -0.576423 1.390960 16 1 0 -2.270825 -0.993224 -0.084136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7851181 4.6600094 2.5832118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4881846760 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) = 0.403052748754E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0019 ********************************************************************** 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 -- -1.10383 -0.97206 -0.94682 -0.79433 -0.76667 Alpha occ. eigenvalues -- -0.62242 -0.61789 -0.60361 -0.51951 -0.51238 Alpha occ. eigenvalues -- -0.49514 -0.47813 -0.46737 -0.42000 -0.40692 Alpha occ. eigenvalues -- -0.38911 -0.33503 Alpha virt. eigenvalues -- 0.05401 0.15089 0.15397 0.16982 0.17712 Alpha virt. eigenvalues -- 0.18508 0.20369 0.21148 0.21243 0.22533 Alpha virt. eigenvalues -- 0.23145 0.23195 0.23938 0.24068 0.24211 Alpha virt. eigenvalues -- 0.24552 0.25296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.265456 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872035 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.231640 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870621 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879311 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.316231 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833144 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853349 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125690 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866336 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862862 0.000000 0.000000 0.000000 14 C 0.000000 4.254191 0.000000 0.000000 15 H 0.000000 0.000000 0.860473 0.000000 16 H 0.000000 0.000000 0.000000 0.871243 Mulliken charges: 1 1 C -0.265456 2 H 0.127965 3 H 0.138151 4 C -0.231640 5 H 0.129379 6 H 0.120689 7 C -0.316231 8 H 0.166856 9 H 0.146651 10 C -0.125690 11 H 0.133664 12 C -0.175569 13 H 0.137138 14 C -0.254191 15 H 0.139527 16 H 0.128757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000661 4 C 0.018428 7 C -0.002725 10 C 0.007974 12 C -0.038430 14 C 0.014092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3425 Y= -0.5156 Z= 0.4476 Tot= 0.7638 N-N= 1.474881846760D+02 E-N=-2.527641682227D+02 KE=-2.122913178719D+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 -0.092879180 0.047134411 -0.061564445 2 1 0.000179657 -0.000710503 0.002673628 3 1 -0.023884930 0.005754980 -0.012646397 4 6 -0.002069659 0.005248953 0.001448922 5 1 0.000116655 -0.000073736 0.000000301 6 1 -0.000167545 -0.000161771 -0.000154203 7 6 0.081909795 -0.045448960 0.060606213 8 1 0.031191985 -0.021767783 0.034178755 9 1 -0.002264096 0.002096207 -0.006849225 10 6 0.005923713 0.004891952 -0.015365744 11 1 0.000042842 0.000042254 -0.004449576 12 6 0.001471067 0.003482679 0.002058357 13 1 0.002256225 -0.000042237 0.005139049 14 6 -0.002357533 -0.000142651 -0.004475250 15 1 0.000713051 -0.000184124 -0.000666127 16 1 -0.000182047 -0.000119673 0.000065743 ------------------------------------------------------------------- Cartesian Forces: Max 0.092879180 RMS 0.025394623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129713999 RMS 0.016468146 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00425 0.01163 0.01452 0.01695 0.01970 Eigenvalues --- 0.02965 0.02997 0.03467 0.04124 0.04890 Eigenvalues --- 0.05443 0.05788 0.06628 0.08247 0.08595 Eigenvalues --- 0.09246 0.09421 0.10009 0.11427 0.12497 Eigenvalues --- 0.13980 0.15997 0.16000 0.20201 0.20687 Eigenvalues --- 0.21949 0.27467 0.27964 0.30932 0.32468 Eigenvalues --- 0.32469 0.32848 0.32848 0.33011 0.33011 Eigenvalues --- 0.33064 0.33064 0.33716 0.35495 0.35495 Eigenvalues --- 0.42390 0.55454 RFO step: Lambda=-7.12916314D-02 EMin= 4.24605864D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.05728635 RMS(Int)= 0.00283692 Iteration 2 RMS(Cart)= 0.00222292 RMS(Int)= 0.00068427 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00068422 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08939 0.00177 0.00000 0.00322 0.00322 2.09261 R2 2.09318 0.01575 0.00000 0.02882 0.02882 2.12201 R3 2.91189 0.00281 0.00000 0.00780 0.00786 2.91974 R4 2.66586 0.12971 0.00000 0.19125 0.19115 2.85701 R5 2.09319 -0.00005 0.00000 -0.00009 -0.00009 2.09309 R6 2.08939 -0.00003 0.00000 -0.00005 -0.00005 2.08934 R7 2.91093 0.00587 0.00000 0.00496 0.00524 2.91617 R8 2.09995 0.02975 0.00000 0.05496 0.05496 2.15492 R9 2.09032 -0.00040 0.00000 -0.00073 -0.00073 2.08959 R10 2.79674 0.01051 0.00000 0.02142 0.02152 2.81826 R11 2.04879 0.00087 0.00000 0.00149 0.00149 2.05027 R12 2.52815 0.00520 0.00000 0.00476 0.00470 2.53284 R13 2.04878 -0.00025 0.00000 -0.00043 -0.00043 2.04835 R14 2.83629 0.00339 0.00000 0.00307 0.00278 2.83908 R15 2.09995 -0.00061 0.00000 -0.00112 -0.00112 2.09883 R16 2.09032 -0.00013 0.00000 -0.00025 -0.00025 2.09008 A1 1.84951 -0.00482 0.00000 -0.01813 -0.01846 1.83104 A2 1.91485 0.00422 0.00000 -0.00290 -0.00349 1.91136 A3 2.01592 -0.00076 0.00000 -0.01576 -0.01597 1.99996 A4 1.89813 -0.00680 0.00000 -0.02885 -0.02873 1.86940 A5 1.72206 0.02075 0.00000 0.08931 0.08968 1.81174 A6 2.04011 -0.01133 0.00000 -0.01712 -0.01777 2.02233 A7 1.89814 -0.00148 0.00000 0.00061 0.00043 1.89857 A8 1.91486 -0.00208 0.00000 -0.00372 -0.00357 1.91128 A9 1.99786 0.00570 0.00000 0.00449 0.00455 2.00240 A10 1.84951 0.00085 0.00000 0.00004 0.00005 1.84957 A11 1.89448 -0.00145 0.00000 0.00020 0.00017 1.89466 A12 1.90310 -0.00186 0.00000 -0.00188 -0.00190 1.90120 A13 1.52942 0.04000 0.00000 0.17959 0.18014 1.70955 A14 2.06545 0.00267 0.00000 -0.01704 -0.01928 2.04617 A15 2.10861 -0.02217 0.00000 -0.04701 -0.04852 2.06008 A16 1.85070 -0.01063 0.00000 -0.03689 -0.03782 1.81288 A17 1.85713 -0.01432 0.00000 -0.04116 -0.03905 1.81809 A18 1.95878 0.00956 0.00000 0.00304 -0.00009 1.95869 A19 2.03448 -0.00143 0.00000 -0.00121 -0.00106 2.03342 A20 2.09410 0.00443 0.00000 0.00691 0.00657 2.10068 A21 2.15447 -0.00297 0.00000 -0.00553 -0.00539 2.14907 A22 2.15447 -0.00519 0.00000 -0.00638 -0.00604 2.14843 A23 2.08605 0.01058 0.00000 0.01345 0.01275 2.09879 A24 2.04267 -0.00539 0.00000 -0.00706 -0.00673 2.03594 A25 1.94575 0.01007 0.00000 0.01540 0.01430 1.96006 A26 1.91158 0.00065 0.00000 0.00169 0.00238 1.91397 A27 1.91460 -0.00592 0.00000 -0.00774 -0.00780 1.90680 A28 1.89761 -0.00353 0.00000 -0.00434 -0.00424 1.89338 A29 1.94094 -0.00302 0.00000 -0.00575 -0.00520 1.93574 A30 1.85071 0.00135 0.00000 0.00005 -0.00011 1.85060 D1 -2.04148 0.00012 0.00000 -0.00163 -0.00180 -2.04328 D2 -0.02584 -0.00083 0.00000 -0.00327 -0.00345 -0.02930 D3 2.11988 -0.00077 0.00000 -0.00539 -0.00544 2.11444 D4 -0.02586 -0.00712 0.00000 -0.04100 -0.04086 -0.06672 D5 1.98977 -0.00808 0.00000 -0.04264 -0.04251 1.94726 D6 -2.14769 -0.00801 0.00000 -0.04476 -0.04450 -2.19219 D7 1.90316 0.00801 0.00000 0.04187 0.04181 1.94497 D8 -2.36439 0.00705 0.00000 0.04023 0.04016 -2.32423 D9 -0.21867 0.00712 0.00000 0.03812 0.03817 -0.18050 D10 -0.71388 0.00091 0.00000 0.01693 0.01602 -0.69786 D11 1.15306 0.01114 0.00000 0.07172 0.07119 1.22425 D12 -2.59404 -0.00354 0.00000 -0.03792 -0.03686 -2.63089 D13 -2.67561 -0.00522 0.00000 -0.00793 -0.00875 -2.68436 D14 -0.80868 0.00502 0.00000 0.04685 0.04642 -0.76226 D15 1.72741 -0.00966 0.00000 -0.06279 -0.06163 1.66579 D16 1.57900 -0.00561 0.00000 -0.02339 -0.02429 1.55471 D17 -2.83725 0.00463 0.00000 0.03139 0.03088 -2.80637 D18 -0.30116 -0.01005 0.00000 -0.07825 -0.07717 -0.37833 D19 0.70631 0.00170 0.00000 0.00762 0.00741 0.71372 D20 -1.39459 -0.00078 0.00000 0.00204 0.00183 -1.39276 D21 2.86407 0.00059 0.00000 0.00543 0.00504 2.86911 D22 -1.41752 0.00084 0.00000 0.00365 0.00365 -1.41388 D23 2.76476 -0.00164 0.00000 -0.00192 -0.00193 2.76283 D24 0.74024 -0.00027 0.00000 0.00146 0.00128 0.74152 D25 2.85838 0.00160 0.00000 0.00449 0.00450 2.86287 D26 0.75747 -0.00088 0.00000 -0.00108 -0.00108 0.75639 D27 -1.26705 0.00049 0.00000 0.00230 0.00213 -1.26492 D28 -2.81375 0.01117 0.00000 0.08074 0.07961 -2.73414 D29 0.31066 0.01320 0.00000 0.09194 0.09106 0.40171 D30 1.77291 -0.02033 0.00000 -0.09502 -0.09520 1.67771 D31 -1.38587 -0.01830 0.00000 -0.08382 -0.08375 -1.46963 D32 -0.24399 -0.00406 0.00000 -0.02790 -0.02838 -0.27237 D33 2.88042 -0.00204 0.00000 -0.01671 -0.01693 2.86348 D34 -2.89379 -0.01102 0.00000 -0.05072 -0.05163 -2.94542 D35 0.24958 -0.01307 0.00000 -0.05915 -0.06036 0.18922 D36 0.22938 -0.00882 0.00000 -0.03866 -0.03934 0.19004 D37 -2.91043 -0.01087 0.00000 -0.04709 -0.04807 -2.95851 D38 -0.74595 -0.00422 0.00000 -0.00500 -0.00554 -0.75149 D39 1.36314 0.00061 0.00000 0.00394 0.00368 1.36682 D40 -2.88870 -0.00160 0.00000 -0.00189 -0.00191 -2.89061 D41 2.39730 -0.00613 0.00000 -0.01289 -0.01372 2.38358 D42 -1.77679 -0.00131 0.00000 -0.00395 -0.00450 -1.78129 D43 0.25456 -0.00352 0.00000 -0.00979 -0.01010 0.24446 Item Value Threshold Converged? Maximum Force 0.129714 0.000450 NO RMS Force 0.016468 0.000300 NO Maximum Displacement 0.317650 0.001800 NO RMS Displacement 0.057283 0.001200 NO Predicted change in Energy=-3.882501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293413 -0.760393 -0.114593 2 1 0 -2.089926 -1.117638 0.566725 3 1 0 -1.622664 -1.083280 -1.138450 4 6 0 -1.266496 0.784432 -0.111911 5 1 0 -1.509019 1.147059 -1.129998 6 1 0 -2.068524 1.166541 0.546242 7 6 0 0.042913 -1.443795 0.066849 8 1 0 0.038885 -1.498184 1.205877 9 1 0 0.117694 -2.500922 -0.248753 10 6 0 1.275777 -0.669762 -0.257300 11 1 0 2.160663 -1.248301 -0.501023 12 6 0 1.256839 0.670379 -0.246006 13 1 0 2.063668 1.277071 -0.640826 14 6 0 0.077167 1.405915 0.323637 15 1 0 0.154266 1.390737 1.431506 16 1 0 0.097788 2.472207 0.030593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107362 0.000000 3 H 1.122918 1.768371 0.000000 4 C 1.545062 2.180929 2.160784 0.000000 5 H 2.171614 2.888801 2.233249 1.107617 0.000000 6 H 2.179582 2.284372 2.845817 1.105632 1.767259 7 C 1.511863 2.214781 2.087311 2.590657 3.248609 8 H 2.015688 2.255031 2.903233 2.941245 3.853522 9 H 2.244697 2.729847 2.414563 3.567669 4.090300 10 C 2.574746 3.493933 3.057513 2.932400 3.437663 11 H 3.509704 4.384593 3.840196 4.003602 4.427180 12 C 2.927144 3.880512 3.487595 2.529469 2.942556 13 H 3.962092 4.944204 4.405444 3.407703 3.608363 14 C 2.600659 3.335221 3.350107 1.543170 2.167036 15 H 3.018868 3.475082 3.985338 2.183646 3.063853 16 H 3.522247 4.237985 4.119237 2.174894 2.384285 6 7 8 9 10 6 H 0.000000 7 C 3.391437 0.000000 8 H 3.460788 1.140333 0.000000 9 H 4.343024 1.105764 1.768515 0.000000 10 C 3.898980 1.491360 2.087360 2.166652 0.000000 11 H 4.981390 2.201263 2.734573 2.409652 1.084957 12 C 3.454255 2.457891 2.879939 3.369691 1.340323 13 H 4.300739 3.462278 3.900269 4.267759 2.134953 14 C 2.170448 2.861461 3.035391 3.948753 2.466290 15 H 2.403072 3.147898 2.900015 4.239059 2.890590 16 H 2.581388 3.916555 4.141107 4.981009 3.367865 11 12 13 14 15 11 H 0.000000 12 C 2.136180 0.000000 13 H 2.531098 1.083941 0.000000 14 C 3.473597 1.502376 2.212007 0.000000 15 H 3.837293 2.132752 2.820158 1.110652 0.000000 16 H 4.287220 2.160207 2.396631 1.106020 1.770684 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 0.690204 -1.284999 -0.101780 2 1 0 0.963214 -2.135842 0.552270 3 1 0 1.050997 -1.578782 -1.123770 4 6 0 -0.848364 -1.166747 -0.179503 5 1 0 -1.166354 -1.333745 -1.227267 6 1 0 -1.311378 -1.978056 0.411951 7 6 0 1.436519 -0.002854 0.189504 8 1 0 1.426572 -0.069694 1.327833 9 1 0 2.512226 0.025552 -0.064980 10 6 0 0.752567 1.288988 -0.106312 11 1 0 1.392792 2.149568 -0.269547 12 6 0 -0.585031 1.348947 -0.167143 13 1 0 -1.122199 2.209868 -0.548190 14 6 0 -1.416652 0.186755 0.296373 15 1 0 -1.459369 0.204742 1.406057 16 1 0 -2.461958 0.285842 -0.051187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6353442 4.5641687 2.5270855 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 146.2762142131 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965486 0.007384 -0.003992 0.260321 Ang= 30.19 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) = 0.893677265859E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 -0.013799725 0.007006407 -0.036379882 2 1 0.006914566 -0.001634964 0.001632429 3 1 -0.005723793 0.002743218 0.002611746 4 6 0.003158093 -0.001390122 0.002730581 5 1 0.000447707 -0.000298585 0.000233126 6 1 0.000063873 -0.000138533 -0.000098511 7 6 0.011333591 -0.005395195 0.051063156 8 1 0.009416519 -0.008902592 -0.000574444 9 1 -0.005745398 0.005734783 -0.006608000 10 6 -0.003740139 0.005644916 -0.011660184 11 1 -0.000739819 0.000116995 -0.003451959 12 6 -0.001518336 -0.001571350 0.000965185 13 1 0.002201800 0.000071082 0.004247668 14 6 -0.002382228 -0.001747138 -0.004465978 15 1 0.000130095 -0.000441490 -0.000378416 16 1 -0.000016806 0.000202567 0.000133482 ------------------------------------------------------------------- Cartesian Forces: Max 0.051063156 RMS 0.010183542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016345071 RMS 0.003933301 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.14D-02 DEPred=-3.88D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2096D+00 Trust test= 8.08D-01 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.01162 0.01457 0.01719 0.01965 Eigenvalues --- 0.02982 0.03067 0.03670 0.04189 0.04880 Eigenvalues --- 0.05517 0.05765 0.06690 0.08385 0.08637 Eigenvalues --- 0.09380 0.09440 0.10579 0.11754 0.12321 Eigenvalues --- 0.13302 0.16000 0.16000 0.20107 0.20767 Eigenvalues --- 0.21757 0.27429 0.27987 0.30854 0.32468 Eigenvalues --- 0.32680 0.32848 0.32944 0.33011 0.33042 Eigenvalues --- 0.33064 0.33210 0.33923 0.35495 0.35496 Eigenvalues --- 0.52034 0.56916 RFO step: Lambda=-1.68134625D-02 EMin= 4.24139206D-03 Quartic linear search produced a step of 0.48276. Iteration 1 RMS(Cart)= 0.05180173 RMS(Int)= 0.00587287 Iteration 2 RMS(Cart)= 0.00540835 RMS(Int)= 0.00367347 Iteration 3 RMS(Cart)= 0.00004248 RMS(Int)= 0.00367333 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00367333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09261 -0.00344 0.00155 -0.01610 -0.01454 2.07807 R2 2.12201 -0.00149 0.01391 -0.02323 -0.00931 2.11269 R3 2.91974 -0.00247 0.00379 -0.01637 -0.01170 2.90805 R4 2.85701 0.01635 0.09228 -0.06052 0.03193 2.88894 R5 2.09309 -0.00041 -0.00005 -0.00165 -0.00169 2.09140 R6 2.08934 -0.00015 -0.00002 -0.00060 -0.00063 2.08872 R7 2.91617 -0.00252 0.00253 -0.01831 -0.01507 2.90110 R8 2.15492 -0.00018 0.02653 -0.03325 -0.00672 2.14820 R9 2.08959 -0.00399 -0.00035 -0.01603 -0.01638 2.07321 R10 2.81826 0.00212 0.01039 -0.00454 0.00592 2.82419 R11 2.05027 0.00011 0.00072 -0.00046 0.00026 2.05053 R12 2.53284 -0.00284 0.00227 -0.00960 -0.00825 2.52459 R13 2.04835 0.00013 -0.00021 0.00076 0.00055 2.04891 R14 2.83908 -0.00307 0.00134 -0.01289 -0.01260 2.82648 R15 2.09883 -0.00036 -0.00054 -0.00086 -0.00140 2.09743 R16 2.09008 0.00016 -0.00012 0.00080 0.00069 2.09076 A1 1.83104 -0.00051 -0.00891 0.00916 0.00243 1.83348 A2 1.91136 0.00258 -0.00168 0.00791 0.00274 1.91410 A3 1.99996 -0.00589 -0.00771 -0.08047 -0.08827 1.91169 A4 1.86940 -0.00155 -0.01387 0.02130 0.00621 1.87562 A5 1.81174 0.00625 0.04329 0.05020 0.09457 1.90630 A6 2.02233 -0.00044 -0.00858 0.00327 -0.00858 2.01375 A7 1.89857 -0.00024 0.00021 0.00168 0.00194 1.90051 A8 1.91128 -0.00080 -0.00172 -0.00195 -0.00352 1.90776 A9 2.00240 0.00158 0.00219 -0.00179 0.00006 2.00246 A10 1.84957 0.00035 0.00003 0.00234 0.00231 1.85188 A11 1.89466 -0.00031 0.00008 -0.00109 -0.00109 1.89356 A12 1.90120 -0.00065 -0.00092 0.00115 0.00053 1.90173 A13 1.70955 0.01480 0.08696 0.11941 0.20977 1.91932 A14 2.04617 -0.00556 -0.00931 -0.10098 -0.11987 1.92629 A15 2.06008 -0.00857 -0.02343 -0.04063 -0.07579 1.98430 A16 1.81288 -0.00295 -0.01826 0.02156 0.01045 1.82333 A17 1.81809 -0.00076 -0.01885 0.06808 0.05082 1.86890 A18 1.95869 0.00610 -0.00004 -0.00249 -0.02480 1.93390 A19 2.03342 -0.00129 -0.00051 -0.00122 -0.00101 2.03241 A20 2.10068 0.00300 0.00317 0.00298 0.00345 2.10413 A21 2.14907 -0.00170 -0.00260 -0.00154 -0.00322 2.14585 A22 2.14843 -0.00060 -0.00291 0.00520 0.00397 2.15241 A23 2.09879 0.00123 0.00615 -0.01056 -0.00776 2.09103 A24 2.03594 -0.00063 -0.00325 0.00537 0.00378 2.03971 A25 1.96006 0.00000 0.00690 -0.01384 -0.01084 1.94922 A26 1.91397 0.00025 0.00115 -0.00382 -0.00120 1.91277 A27 1.90680 -0.00020 -0.00376 0.01011 0.00706 1.91387 A28 1.89338 0.00002 -0.00205 0.00138 0.00039 1.89377 A29 1.93574 -0.00014 -0.00251 0.00494 0.00375 1.93949 A30 1.85060 0.00007 -0.00005 0.00195 0.00138 1.85198 D1 -2.04328 -0.00212 -0.00087 -0.04493 -0.04633 -2.08960 D2 -0.02930 -0.00227 -0.00167 -0.04227 -0.04442 -0.07371 D3 2.11444 -0.00261 -0.00263 -0.04356 -0.04641 2.06802 D4 -0.06672 -0.00226 -0.01972 -0.01934 -0.03888 -0.10560 D5 1.94726 -0.00241 -0.02052 -0.01669 -0.03697 1.91029 D6 -2.19219 -0.00275 -0.02148 -0.01798 -0.03896 -2.23115 D7 1.94497 0.00423 0.02018 0.05971 0.08035 2.02532 D8 -2.32423 0.00408 0.01939 0.06236 0.08226 -2.24197 D9 -0.18050 0.00374 0.01843 0.06108 0.08026 -0.10024 D10 -0.69786 0.00094 0.00773 0.05523 0.06285 -0.63501 D11 1.22425 0.00447 0.03437 0.11805 0.14330 1.36755 D12 -2.63089 -0.00437 -0.01779 -0.08556 -0.09933 -2.73022 D13 -2.68436 0.00052 -0.00422 0.05158 0.05008 -2.63429 D14 -0.76226 0.00405 0.02241 0.11440 0.13054 -0.63172 D15 1.66579 -0.00478 -0.02975 -0.08921 -0.11209 1.55369 D16 1.55471 -0.00153 -0.01173 -0.00997 -0.02020 1.53451 D17 -2.80637 0.00200 0.01491 0.05285 0.06026 -2.74611 D18 -0.37833 -0.00684 -0.03725 -0.15076 -0.18237 -0.56070 D19 0.71372 0.00075 0.00358 0.01049 0.01405 0.72778 D20 -1.39276 0.00055 0.00088 0.02049 0.02144 -1.37132 D21 2.86911 0.00043 0.00243 0.01458 0.01644 2.88555 D22 -1.41388 0.00022 0.00176 0.01034 0.01232 -1.40156 D23 2.76283 0.00002 -0.00093 0.02035 0.01970 2.78253 D24 0.74152 -0.00009 0.00062 0.01443 0.01470 0.75622 D25 2.86287 0.00032 0.00217 0.00755 0.00989 2.87276 D26 0.75639 0.00012 -0.00052 0.01756 0.01727 0.77367 D27 -1.26492 0.00000 0.00103 0.01164 0.01227 -1.25265 D28 -2.73414 0.00753 0.03843 0.14184 0.17693 -2.55720 D29 0.40171 0.00855 0.04396 0.18367 0.22445 0.62616 D30 1.67771 -0.00625 -0.04596 -0.02866 -0.07521 1.60249 D31 -1.46963 -0.00522 -0.04043 0.01317 -0.02770 -1.49732 D32 -0.27237 -0.00505 -0.01370 -0.08947 -0.10349 -0.37585 D33 2.86348 -0.00403 -0.00817 -0.04765 -0.05597 2.80751 D34 -2.94542 -0.00552 -0.02492 -0.11640 -0.14277 -3.08819 D35 0.18922 -0.00625 -0.02914 -0.11305 -0.14485 0.04437 D36 0.19004 -0.00442 -0.01899 -0.07170 -0.09206 0.09797 D37 -2.95851 -0.00515 -0.02321 -0.06835 -0.09415 -3.05265 D38 -0.75149 -0.00016 -0.00267 0.01981 0.01689 -0.73461 D39 1.36682 0.00016 0.00178 0.00707 0.00877 1.37559 D40 -2.89061 0.00019 -0.00092 0.01300 0.01278 -2.87784 D41 2.38358 -0.00084 -0.00662 0.02295 0.01494 2.39852 D42 -1.78129 -0.00052 -0.00217 0.01021 0.00682 -1.77447 D43 0.24446 -0.00049 -0.00487 0.01614 0.01083 0.25529 Item Value Threshold Converged? Maximum Force 0.016345 0.000450 NO RMS Force 0.003933 0.000300 NO Maximum Displacement 0.210712 0.001800 NO RMS Displacement 0.053945 0.001200 NO Predicted change in Energy=-8.220995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283395 -0.753300 -0.145428 2 1 0 -2.057609 -1.112924 0.547773 3 1 0 -1.626488 -1.079332 -1.158290 4 6 0 -1.257293 0.785341 -0.139760 5 1 0 -1.475973 1.151193 -1.161115 6 1 0 -2.074119 1.162325 0.502399 7 6 0 0.047528 -1.432415 0.177927 8 1 0 0.150389 -1.569698 1.301687 9 1 0 0.063622 -2.452530 -0.225462 10 6 0 1.242426 -0.661126 -0.281254 11 1 0 2.098920 -1.243838 -0.604203 12 6 0 1.246408 0.674142 -0.238639 13 1 0 2.068393 1.279311 -0.604255 14 6 0 0.068707 1.403527 0.325422 15 1 0 0.128564 1.365957 1.433081 16 1 0 0.095538 2.475432 0.052689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099665 0.000000 3 H 1.117989 1.760013 0.000000 4 C 1.538873 2.171777 2.156551 0.000000 5 H 2.166979 2.895656 2.235599 1.106722 0.000000 6 H 2.171300 2.275761 2.825471 1.105301 1.767818 7 C 1.528761 2.161125 2.170823 2.592667 3.284678 8 H 2.194626 2.377453 3.073961 3.099282 4.014186 9 H 2.169849 2.625273 2.369033 3.497996 4.028972 10 C 2.531149 3.432439 3.028986 2.891519 3.383540 11 H 3.448356 4.315197 3.769979 3.949360 4.338915 12 C 2.906231 3.837783 3.489120 2.508119 2.913742 13 H 3.946709 4.906511 4.418405 3.394105 3.590130 14 C 2.588780 3.301997 3.352563 1.535196 2.158587 15 H 2.996092 3.421692 3.971757 2.175212 3.057861 16 H 3.516450 4.213959 4.131367 2.173384 2.386750 6 7 8 9 10 6 H 0.000000 7 C 3.367394 0.000000 8 H 3.612651 1.136778 0.000000 9 H 4.262265 1.097095 1.766099 0.000000 10 C 3.865043 1.494495 2.126911 2.145185 0.000000 11 H 4.942514 2.203520 2.745064 2.397252 1.085095 12 C 3.437057 2.459354 2.934055 3.342938 1.335954 13 H 4.289380 3.471190 3.927876 4.253144 2.133506 14 C 2.163609 2.839854 3.130469 3.895213 2.451218 15 H 2.399885 3.068039 2.938675 4.163632 2.879010 16 H 2.575637 3.910148 4.233921 4.935910 3.356318 11 12 13 14 15 11 H 0.000000 12 C 2.130507 0.000000 13 H 2.523334 1.084234 0.000000 14 C 3.463309 1.495709 2.208727 0.000000 15 H 3.852773 2.126695 2.814459 1.109911 0.000000 16 H 4.275280 2.157318 2.398841 1.106383 1.771301 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 0.824793 -1.185977 -0.137907 2 1 0 1.203581 -1.972170 0.531185 3 1 0 1.202186 -1.462288 -1.153351 4 6 0 -0.712314 -1.242402 -0.185337 5 1 0 -1.031951 -1.431170 -1.227946 6 1 0 -1.064608 -2.108000 0.404848 7 6 0 1.418709 0.162314 0.270116 8 1 0 1.513266 0.218451 1.401563 9 1 0 2.449052 0.252167 -0.095860 10 6 0 0.598297 1.334916 -0.160516 11 1 0 1.143265 2.235789 -0.422943 12 6 0 -0.735847 1.265523 -0.164902 13 1 0 -1.373028 2.070568 -0.513426 14 6 0 -1.417409 0.024895 0.318275 15 1 0 -1.419468 0.033583 1.428150 16 1 0 -2.479664 0.007455 0.009415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248818 4.6088231 2.5706252 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 146.4972537112 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998400 0.002765 -0.004187 -0.056321 Ang= 6.48 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) = -0.893053661059E-03 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003831276 0.001165235 -0.007894840 2 1 -0.001634548 -0.001142956 0.002708116 3 1 0.002276585 -0.000158029 0.003526301 4 6 -0.001469350 0.000684709 0.000717608 5 1 -0.000215285 0.000065895 -0.000574526 6 1 -0.000692719 0.000571257 -0.000024850 7 6 0.004598082 -0.002571355 0.016245110 8 1 -0.002650350 0.002087382 -0.009826785 9 1 -0.000863176 -0.004154105 -0.002728119 10 6 0.003026244 -0.000219079 -0.000586040 11 1 -0.000470337 -0.000131318 -0.002453500 12 6 0.001677659 0.000831910 -0.001826666 13 1 0.001084250 -0.000039149 0.001409109 14 6 -0.000731890 0.002500046 0.000284152 15 1 0.000013639 0.000256644 0.000841652 16 1 -0.000117527 0.000252914 0.000183279 ------------------------------------------------------------------- Cartesian Forces: Max 0.016245110 RMS 0.003446814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010206153 RMS 0.001649481 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.83D-03 DEPred=-8.22D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 8.4853D-01 1.8609D+00 Trust test= 1.20D+00 RLast= 6.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.01176 0.01458 0.01770 0.01961 Eigenvalues --- 0.02987 0.03177 0.03710 0.04350 0.04871 Eigenvalues --- 0.05467 0.05793 0.06549 0.08088 0.08629 Eigenvalues --- 0.09284 0.09322 0.10160 0.10921 0.11980 Eigenvalues --- 0.12742 0.15985 0.16000 0.19740 0.20758 Eigenvalues --- 0.21383 0.27380 0.27902 0.30798 0.32470 Eigenvalues --- 0.32758 0.32849 0.32992 0.33011 0.33054 Eigenvalues --- 0.33065 0.33695 0.34523 0.35495 0.35498 Eigenvalues --- 0.50689 0.56479 RFO step: Lambda=-1.14006165D-03 EMin= 4.29364304D-03 Quartic linear search produced a step of 0.04304. Iteration 1 RMS(Cart)= 0.01571236 RMS(Int)= 0.00029813 Iteration 2 RMS(Cart)= 0.00026213 RMS(Int)= 0.00019793 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 0.00323 -0.00063 0.01018 0.00955 2.08762 R2 2.11269 -0.00385 -0.00040 -0.01161 -0.01201 2.10069 R3 2.90805 0.00239 -0.00050 0.00867 0.00823 2.91628 R4 2.88894 0.00409 0.00137 0.01302 0.01442 2.90336 R5 2.09140 0.00059 -0.00007 0.00187 0.00180 2.09320 R6 2.08872 0.00069 -0.00003 0.00217 0.00214 2.09086 R7 2.90110 0.00254 -0.00065 0.00931 0.00870 2.90980 R8 2.14820 -0.01021 -0.00029 -0.03155 -0.03184 2.11636 R9 2.07321 0.00485 -0.00071 0.01521 0.01451 2.08771 R10 2.82419 0.00376 0.00025 0.01215 0.01239 2.83657 R11 2.05053 0.00043 0.00001 0.00128 0.00129 2.05183 R12 2.52459 0.00275 -0.00036 0.00507 0.00464 2.52923 R13 2.04891 0.00032 0.00002 0.00094 0.00097 2.04987 R14 2.82648 0.00376 -0.00054 0.01171 0.01112 2.83760 R15 2.09743 0.00083 -0.00006 0.00263 0.00257 2.10000 R16 2.09076 0.00020 0.00003 0.00061 0.00064 2.09140 A1 1.83348 0.00044 0.00010 0.00560 0.00574 1.83922 A2 1.91410 -0.00016 0.00012 0.00029 0.00026 1.91436 A3 1.91169 -0.00060 -0.00380 -0.00629 -0.01011 1.90158 A4 1.87562 0.00085 0.00027 0.01052 0.01073 1.88634 A5 1.90630 -0.00139 0.00407 -0.01050 -0.00638 1.89992 A6 2.01375 0.00085 -0.00037 0.00108 0.00055 2.01430 A7 1.90051 -0.00004 0.00008 -0.00247 -0.00237 1.89814 A8 1.90776 0.00020 -0.00015 0.00419 0.00405 1.91181 A9 2.00246 -0.00022 0.00000 -0.00175 -0.00179 2.00067 A10 1.85188 -0.00019 0.00010 -0.00281 -0.00271 1.84917 A11 1.89356 0.00008 -0.00005 -0.00008 -0.00014 1.89342 A12 1.90173 0.00016 0.00002 0.00274 0.00279 1.90452 A13 1.91932 -0.00082 0.00903 -0.00425 0.00499 1.92431 A14 1.92629 -0.00083 -0.00516 -0.01160 -0.01724 1.90905 A15 1.98430 -0.00096 -0.00326 -0.00825 -0.01218 1.97212 A16 1.82333 0.00066 0.00045 0.01057 0.01135 1.83468 A17 1.86890 0.00131 0.00219 0.01274 0.01496 1.88386 A18 1.93390 0.00082 -0.00107 0.00310 0.00086 1.93476 A19 2.03241 0.00024 -0.00004 0.00122 0.00124 2.03365 A20 2.10413 -0.00032 0.00015 -0.00091 -0.00105 2.10307 A21 2.14585 0.00009 -0.00014 0.00038 0.00031 2.14616 A22 2.15241 -0.00045 0.00017 -0.00209 -0.00179 2.15062 A23 2.09103 0.00047 -0.00033 0.00153 0.00092 2.09195 A24 2.03971 -0.00002 0.00016 0.00060 0.00089 2.04061 A25 1.94922 -0.00014 -0.00047 -0.00134 -0.00206 1.94716 A26 1.91277 -0.00008 -0.00005 -0.00026 -0.00023 1.91254 A27 1.91387 0.00013 0.00030 0.00083 0.00120 1.91506 A28 1.89377 0.00023 0.00002 0.00164 0.00173 1.89549 A29 1.93949 0.00003 0.00016 0.00163 0.00188 1.94137 A30 1.85198 -0.00017 0.00006 -0.00256 -0.00254 1.84945 D1 -2.08960 -0.00034 -0.00199 -0.01649 -0.01851 -2.10811 D2 -0.07371 -0.00048 -0.00191 -0.01890 -0.02084 -0.09455 D3 2.06802 -0.00027 -0.00200 -0.01332 -0.01532 2.05271 D4 -0.10560 0.00054 -0.00167 -0.00421 -0.00587 -0.11147 D5 1.91029 0.00041 -0.00159 -0.00663 -0.00821 1.90209 D6 -2.23115 0.00062 -0.00168 -0.00105 -0.00268 -2.23384 D7 2.02532 -0.00005 0.00346 -0.00911 -0.00561 2.01970 D8 -2.24197 -0.00018 0.00354 -0.01152 -0.00795 -2.24992 D9 -0.10024 0.00002 0.00345 -0.00594 -0.00243 -0.10266 D10 -0.63501 0.00014 0.00270 0.00379 0.00653 -0.62849 D11 1.36755 0.00000 0.00617 0.00750 0.01321 1.38076 D12 -2.73022 -0.00031 -0.00428 -0.00395 -0.00797 -2.73819 D13 -2.63429 0.00071 0.00216 0.00631 0.00860 -2.62569 D14 -0.63172 0.00057 0.00562 0.01002 0.01528 -0.61644 D15 1.55369 0.00026 -0.00482 -0.00143 -0.00590 1.54779 D16 1.53451 0.00008 -0.00087 -0.00015 -0.00090 1.53361 D17 -2.74611 -0.00006 0.00259 0.00356 0.00578 -2.74033 D18 -0.56070 -0.00037 -0.00785 -0.00788 -0.01540 -0.57610 D19 0.72778 0.00002 0.00060 0.00609 0.00668 0.73446 D20 -1.37132 -0.00013 0.00092 0.00507 0.00600 -1.36532 D21 2.88555 0.00005 0.00071 0.00784 0.00851 2.89406 D22 -1.40156 0.00015 0.00053 0.01053 0.01107 -1.39048 D23 2.78253 0.00001 0.00085 0.00952 0.01039 2.79292 D24 0.75622 0.00018 0.00063 0.01228 0.01290 0.76912 D25 2.87276 0.00025 0.00043 0.01244 0.01288 2.88564 D26 0.77367 0.00010 0.00074 0.01143 0.01219 0.78586 D27 -1.25265 0.00028 0.00053 0.01419 0.01470 -1.23794 D28 -2.55720 0.00078 0.00762 0.04525 0.05268 -2.50452 D29 0.62616 0.00047 0.00966 0.02702 0.03650 0.66266 D30 1.60249 0.00149 -0.00324 0.04685 0.04364 1.64613 D31 -1.49732 0.00118 -0.00119 0.02862 0.02745 -1.46988 D32 -0.37585 -0.00041 -0.00445 0.02587 0.02139 -0.35446 D33 2.80751 -0.00072 -0.00241 0.00763 0.00520 2.81272 D34 -3.08819 -0.00097 -0.00615 -0.03432 -0.04052 -3.12871 D35 0.04437 -0.00083 -0.00623 -0.02974 -0.03609 0.00827 D36 0.09797 -0.00131 -0.00396 -0.05380 -0.05781 0.04017 D37 -3.05265 -0.00117 -0.00405 -0.04921 -0.05338 -3.10603 D38 -0.73461 0.00015 0.00073 0.01158 0.01232 -0.72229 D39 1.37559 0.00011 0.00038 0.01150 0.01187 1.38747 D40 -2.87784 0.00006 0.00055 0.01030 0.01089 -2.86694 D41 2.39852 0.00029 0.00064 0.01586 0.01646 2.41498 D42 -1.77447 0.00025 0.00029 0.01578 0.01602 -1.75845 D43 0.25529 0.00019 0.00047 0.01458 0.01504 0.27033 Item Value Threshold Converged? Maximum Force 0.010206 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.097328 0.001800 NO RMS Displacement 0.015720 0.001200 NO Predicted change in Energy=-6.030361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283973 -0.755279 -0.143353 2 1 0 -2.056719 -1.114019 0.559909 3 1 0 -1.617944 -1.096188 -1.147335 4 6 0 -1.258967 0.787746 -0.145344 5 1 0 -1.466218 1.145972 -1.172799 6 1 0 -2.084650 1.172023 0.482967 7 6 0 0.051691 -1.435853 0.193270 8 1 0 0.151605 -1.567148 1.300980 9 1 0 0.055432 -2.460469 -0.219849 10 6 0 1.242891 -0.660638 -0.289673 11 1 0 2.083720 -1.241966 -0.655707 12 6 0 1.252113 0.676488 -0.231754 13 1 0 2.083556 1.280654 -0.578678 14 6 0 0.067526 1.408667 0.329894 15 1 0 0.120366 1.370254 1.439245 16 1 0 0.095189 2.481820 0.060796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104721 0.000000 3 H 1.111636 1.762816 0.000000 4 C 1.543228 2.179563 2.163806 0.000000 5 H 2.169730 2.908354 2.247432 1.107674 0.000000 6 H 2.178957 2.287506 2.832045 1.106434 1.767681 7 C 1.536390 2.164115 2.168011 2.603243 3.291810 8 H 2.192285 2.373016 3.057344 3.102755 4.012225 9 H 2.169684 2.623381 2.349825 3.504867 4.028641 10 C 2.532866 3.437262 3.018222 2.894467 3.373874 11 H 3.441036 4.317097 3.737013 3.943825 4.309489 12 C 2.913675 3.844608 3.495410 2.515028 2.914671 13 H 3.959140 4.916576 4.435522 3.406347 3.601669 14 C 2.594836 3.305944 3.361147 1.539798 2.163208 15 H 2.999112 3.418266 3.974349 2.180091 3.064364 16 H 3.524567 4.220175 4.146872 2.178560 2.396714 6 7 8 9 10 6 H 0.000000 7 C 3.383622 0.000000 8 H 3.629468 1.119930 0.000000 9 H 4.274213 1.104771 1.766407 0.000000 10 C 3.876615 1.501049 2.131395 2.157389 0.000000 11 H 4.949670 2.210768 2.769014 2.405966 1.085779 12 C 3.448242 2.466503 2.931602 3.357482 1.338411 13 H 4.302655 3.479050 3.921164 4.270603 2.135148 14 C 2.170552 2.847843 3.131381 3.908014 2.459139 15 H 2.411610 3.071059 2.940819 4.175074 2.893742 16 H 2.577886 3.920154 4.235018 4.950411 3.363791 11 12 13 14 15 11 H 0.000000 12 C 2.133488 0.000000 13 H 2.523796 1.084745 0.000000 14 C 3.473082 1.501592 2.215010 0.000000 15 H 3.881659 2.134104 2.816764 1.111273 0.000000 16 H 4.281847 2.164090 2.409425 1.106724 1.770970 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 0.853815 -1.168195 -0.138391 2 1 0 1.248629 -1.945501 0.540082 3 1 0 1.251436 -1.425139 -1.144179 4 6 0 -0.685664 -1.260065 -0.194208 5 1 0 -0.993781 -1.442600 -1.242391 6 1 0 -1.024769 -2.142649 0.380467 7 6 0 1.417896 0.196821 0.284739 8 1 0 1.505619 0.251287 1.399899 9 1 0 2.451820 0.298658 -0.090957 10 6 0 0.568652 1.348381 -0.168960 11 1 0 1.094567 2.247954 -0.474078 12 6 0 -0.766344 1.253413 -0.158374 13 1 0 -1.421646 2.052899 -0.487119 14 6 0 -1.422228 -0.009641 0.320468 15 1 0 -1.423470 -0.009172 1.431740 16 1 0 -2.485161 -0.050018 0.014885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017938 4.5834866 2.5606447 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 146.2968776640 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000713 0.000573 -0.011378 Ang= -1.31 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) = -0.161915841096E-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 -0.001526048 0.001916119 -0.001973150 2 1 -0.000213623 0.000163475 0.000823477 3 1 0.001114980 0.000155697 0.001409641 4 6 0.000677600 -0.001009910 0.000561582 5 1 0.000131016 -0.000150682 0.000037839 6 1 0.000365590 -0.000149734 -0.000230114 7 6 0.003072802 -0.000254721 0.004125158 8 1 -0.001482371 0.001513537 -0.003732126 9 1 0.000171375 -0.000859700 -0.000812219 10 6 -0.000110229 0.000942236 0.000666866 11 1 -0.000740038 0.000180064 -0.000805671 12 6 -0.001531160 -0.001019601 -0.000231210 13 1 0.000015728 -0.000127247 0.000733522 14 6 0.000090255 -0.000715346 -0.000219106 15 1 -0.000036083 -0.000033416 -0.000249344 16 1 0.000000205 -0.000550770 -0.000105144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004125158 RMS 0.001206106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004001091 RMS 0.000661437 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 Update second derivatives using D2CorX and points 3 4 DE= -7.26D-04 DEPred=-6.03D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4270D+00 4.6530D-01 Trust test= 1.20D+00 RLast= 1.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00425 0.01170 0.01362 0.01625 0.01906 Eigenvalues --- 0.02956 0.03242 0.03765 0.04344 0.04868 Eigenvalues --- 0.05454 0.05808 0.06529 0.08101 0.08620 Eigenvalues --- 0.09271 0.09340 0.10122 0.10418 0.11979 Eigenvalues --- 0.12720 0.15996 0.16009 0.19686 0.20602 Eigenvalues --- 0.21368 0.26425 0.27895 0.28610 0.31315 Eigenvalues --- 0.32488 0.32788 0.32852 0.33021 0.33034 Eigenvalues --- 0.33082 0.33143 0.35428 0.35496 0.38842 Eigenvalues --- 0.50701 0.59509 RFO step: Lambda=-2.29594543D-04 EMin= 4.25280557D-03 Quartic linear search produced a step of 0.30727. Iteration 1 RMS(Cart)= 0.01394419 RMS(Int)= 0.00012786 Iteration 2 RMS(Cart)= 0.00014049 RMS(Int)= 0.00003572 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08762 0.00062 0.00294 0.00145 0.00438 2.09200 R2 2.10069 -0.00166 -0.00369 -0.00445 -0.00814 2.09255 R3 2.91628 -0.00201 0.00253 -0.00928 -0.00673 2.90955 R4 2.90336 0.00047 0.00443 0.00330 0.00773 2.91109 R5 2.09320 -0.00011 0.00055 -0.00064 -0.00009 2.09311 R6 2.09086 -0.00046 0.00066 -0.00206 -0.00140 2.08946 R7 2.90980 -0.00128 0.00267 -0.00657 -0.00389 2.90591 R8 2.11636 -0.00400 -0.00978 -0.01099 -0.02077 2.09559 R9 2.08771 0.00110 0.00446 0.00267 0.00713 2.09485 R10 2.83657 -0.00132 0.00381 -0.00599 -0.00221 2.83436 R11 2.05183 -0.00040 0.00040 -0.00159 -0.00120 2.05063 R12 2.52923 -0.00174 0.00143 -0.00472 -0.00332 2.52591 R13 2.04987 -0.00029 0.00030 -0.00121 -0.00091 2.04896 R14 2.83760 -0.00130 0.00342 -0.00729 -0.00387 2.83373 R15 2.10000 -0.00025 0.00079 -0.00133 -0.00054 2.09946 R16 2.09140 -0.00051 0.00020 -0.00210 -0.00190 2.08951 A1 1.83922 0.00024 0.00176 0.00515 0.00689 1.84610 A2 1.91436 -0.00016 0.00008 -0.00334 -0.00325 1.91111 A3 1.90158 0.00015 -0.00311 0.00117 -0.00195 1.89963 A4 1.88634 0.00041 0.00330 0.00365 0.00695 1.89329 A5 1.89992 -0.00048 -0.00196 -0.00279 -0.00471 1.89521 A6 2.01430 -0.00012 0.00017 -0.00306 -0.00297 2.01133 A7 1.89814 -0.00002 -0.00073 0.00029 -0.00042 1.89772 A8 1.91181 0.00004 0.00124 -0.00037 0.00089 1.91270 A9 2.00067 -0.00010 -0.00055 -0.00190 -0.00251 1.99816 A10 1.84917 0.00004 -0.00083 0.00203 0.00119 1.85036 A11 1.89342 0.00004 -0.00004 0.00091 0.00087 1.89429 A12 1.90452 0.00001 0.00086 -0.00063 0.00026 1.90478 A13 1.92431 -0.00094 0.00153 -0.00975 -0.00817 1.91615 A14 1.90905 0.00006 -0.00530 0.00366 -0.00165 1.90740 A15 1.97212 -0.00008 -0.00374 -0.00167 -0.00554 1.96658 A16 1.83468 0.00051 0.00349 0.00728 0.01075 1.84542 A17 1.88386 0.00056 0.00460 0.00260 0.00718 1.89104 A18 1.93476 -0.00008 0.00027 -0.00167 -0.00149 1.93327 A19 2.03365 0.00010 0.00038 0.00124 0.00165 2.03530 A20 2.10307 -0.00035 -0.00032 -0.00369 -0.00416 2.09892 A21 2.14616 0.00025 0.00010 0.00259 0.00271 2.14887 A22 2.15062 -0.00012 -0.00055 0.00112 0.00061 2.15122 A23 2.09195 0.00041 0.00028 -0.00057 -0.00039 2.09156 A24 2.04061 -0.00028 0.00027 -0.00053 -0.00021 2.04039 A25 1.94716 0.00008 -0.00063 -0.00269 -0.00342 1.94374 A26 1.91254 0.00000 -0.00007 0.00198 0.00192 1.91446 A27 1.91506 -0.00010 0.00037 -0.00150 -0.00110 1.91396 A28 1.89549 0.00006 0.00053 0.00260 0.00317 1.89867 A29 1.94137 -0.00014 0.00058 -0.00266 -0.00207 1.93930 A30 1.84945 0.00010 -0.00078 0.00267 0.00188 1.85132 D1 -2.10811 -0.00019 -0.00569 -0.01659 -0.02228 -2.13039 D2 -0.09455 -0.00013 -0.00640 -0.01421 -0.02061 -0.11516 D3 2.05271 -0.00016 -0.00471 -0.01669 -0.02138 2.03132 D4 -0.11147 0.00024 -0.00180 -0.01026 -0.01206 -0.12353 D5 1.90209 0.00029 -0.00252 -0.00788 -0.01038 1.89170 D6 -2.23384 0.00026 -0.00083 -0.01036 -0.01116 -2.24500 D7 2.01970 -0.00016 -0.00173 -0.01319 -0.01491 2.00480 D8 -2.24992 -0.00010 -0.00244 -0.01081 -0.01323 -2.26316 D9 -0.10266 -0.00013 -0.00075 -0.01329 -0.01401 -0.11667 D10 -0.62849 0.00014 0.00201 0.00045 0.00247 -0.62601 D11 1.38076 0.00026 0.00406 0.00585 0.00988 1.39064 D12 -2.73819 0.00014 -0.00245 0.00523 0.00282 -2.73537 D13 -2.62569 0.00003 0.00264 -0.00478 -0.00213 -2.62782 D14 -0.61644 0.00015 0.00469 0.00061 0.00527 -0.61117 D15 1.54779 0.00003 -0.00181 0.00000 -0.00178 1.54601 D16 1.53361 -0.00005 -0.00028 -0.00528 -0.00554 1.52807 D17 -2.74033 0.00008 0.00177 0.00012 0.00187 -2.73846 D18 -0.57610 -0.00005 -0.00473 -0.00050 -0.00519 -0.58129 D19 0.73446 0.00013 0.00205 0.01735 0.01941 0.75387 D20 -1.36532 -0.00001 0.00184 0.01450 0.01636 -1.34896 D21 2.89406 -0.00007 0.00262 0.01100 0.01362 2.90768 D22 -1.39048 0.00018 0.00340 0.01759 0.02100 -1.36948 D23 2.79292 0.00005 0.00319 0.01474 0.01795 2.81087 D24 0.76912 -0.00001 0.00396 0.01124 0.01521 0.78433 D25 2.88564 0.00011 0.00396 0.01502 0.01898 2.90462 D26 0.78586 -0.00002 0.00375 0.01217 0.01593 0.80178 D27 -1.23794 -0.00008 0.00452 0.00868 0.01319 -1.22475 D28 -2.50452 0.00013 0.01619 0.01802 0.03417 -2.47035 D29 0.66266 0.00007 0.01121 0.01179 0.02296 0.68562 D30 1.64613 0.00098 0.01341 0.02960 0.04305 1.68918 D31 -1.46988 0.00091 0.00843 0.02338 0.03184 -1.43803 D32 -0.35446 0.00009 0.00657 0.02032 0.02687 -0.32759 D33 2.81272 0.00003 0.00160 0.01409 0.01566 2.82838 D34 -3.12871 -0.00039 -0.01245 -0.01530 -0.02774 3.12673 D35 0.00827 -0.00013 -0.01109 -0.00825 -0.01934 -0.01107 D36 0.04017 -0.00046 -0.01776 -0.02191 -0.03968 0.00049 D37 -3.10603 -0.00019 -0.01640 -0.01486 -0.03128 -3.13732 D38 -0.72229 -0.00023 0.00378 -0.00697 -0.00315 -0.72544 D39 1.38747 -0.00013 0.00365 -0.00447 -0.00081 1.38666 D40 -2.86694 -0.00006 0.00335 -0.00118 0.00220 -2.86475 D41 2.41498 0.00002 0.00506 -0.00035 0.00473 2.41971 D42 -1.75845 0.00012 0.00492 0.00215 0.00707 -1.75138 D43 0.27033 0.00019 0.00462 0.00544 0.01007 0.28040 Item Value Threshold Converged? Maximum Force 0.004001 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.071641 0.001800 NO RMS Displacement 0.013953 0.001200 NO Predicted change in Energy=-1.575229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284187 -0.753414 -0.140999 2 1 0 -2.054347 -1.103517 0.573016 3 1 0 -1.615140 -1.105511 -1.137331 4 6 0 -1.255593 0.785948 -0.152156 5 1 0 -1.447656 1.137796 -1.184704 6 1 0 -2.087196 1.176642 0.462950 7 6 0 0.055704 -1.432862 0.199780 8 1 0 0.150189 -1.546441 1.298831 9 1 0 0.058668 -2.462788 -0.210238 10 6 0 1.239808 -0.658690 -0.298416 11 1 0 2.067984 -1.237899 -0.693618 12 6 0 1.249537 0.676121 -0.228882 13 1 0 2.084224 1.282794 -0.561856 14 6 0 0.065702 1.402421 0.336501 15 1 0 0.113222 1.355271 1.445470 16 1 0 0.094698 2.476192 0.074223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107039 0.000000 3 H 1.107331 1.765841 0.000000 4 C 1.539668 2.175767 2.162744 0.000000 5 H 2.166268 2.912240 2.250050 1.107628 0.000000 6 H 2.175935 2.283051 2.827006 1.105695 1.767848 7 C 1.540483 2.167969 2.164889 2.601245 3.284078 8 H 2.181613 2.362830 3.040673 3.085713 3.990762 9 H 2.174860 2.631717 2.345918 3.504988 4.022785 10 C 2.530673 3.436382 3.009012 2.887109 3.351915 11 H 3.431787 4.314630 3.712116 3.928779 4.271395 12 C 2.910507 3.837421 3.493690 2.508710 2.898550 13 H 3.958466 4.910212 4.440773 3.401336 3.589309 14 C 2.588017 3.290938 3.359633 1.537741 2.162023 15 H 2.985999 3.391927 3.964032 2.179494 3.066179 16 H 3.518238 4.204938 4.149700 2.175191 2.398970 6 7 8 9 10 6 H 0.000000 7 C 3.386856 0.000000 8 H 3.622122 1.108937 0.000000 9 H 4.278244 1.108545 1.767869 0.000000 10 C 3.875188 1.499881 2.127574 2.158156 0.000000 11 H 4.942993 2.210303 2.782622 2.402365 1.085147 12 C 3.444262 2.461056 2.912431 3.357271 1.336656 13 H 4.296771 3.474157 3.899643 4.272692 2.133494 14 C 2.168395 2.838595 3.103063 3.903693 2.455570 15 H 2.416422 3.054299 2.905650 4.161962 2.892469 16 H 2.569164 3.911264 4.205272 4.947296 3.358217 11 12 13 14 15 11 H 0.000000 12 C 2.132911 0.000000 13 H 2.524187 1.084263 0.000000 14 C 3.470097 1.499545 2.212643 0.000000 15 H 3.888615 2.134458 2.814154 1.110988 0.000000 16 H 4.275267 2.160041 2.405620 1.105719 1.771193 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 0.856174 -1.165296 -0.137142 2 1 0 1.243903 -1.940792 0.551195 3 1 0 1.266530 -1.415817 -1.134653 4 6 0 -0.679234 -1.258406 -0.203693 5 1 0 -0.980196 -1.424662 -1.256604 6 1 0 -1.021225 -2.148789 0.355613 7 6 0 1.413153 0.205073 0.292919 8 1 0 1.482484 0.251874 1.398697 9 1 0 2.452374 0.310741 -0.078195 10 6 0 0.562316 1.347963 -0.175613 11 1 0 1.085144 2.238633 -0.508631 12 6 0 -0.770451 1.248172 -0.154987 13 1 0 -1.431530 2.048038 -0.469334 14 6 0 -1.416561 -0.016953 0.325258 15 1 0 -1.409922 -0.022685 1.436211 16 1 0 -2.479937 -0.059861 0.025250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6125803 4.5966341 2.5728536 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 146.4371433977 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000639 0.000498 -0.001975 Ang= -0.24 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) = -0.177151983127E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.000573806 -0.000601755 0.000567157 2 1 0.000454432 0.000020052 -0.000138092 3 1 0.000014977 -0.000173053 -0.000158413 4 6 -0.000222379 -0.000101950 -0.000037084 5 1 0.000018216 0.000151222 -0.000121136 6 1 -0.000107168 0.000107895 -0.000073645 7 6 0.000002549 -0.000925761 -0.001542546 8 1 -0.000341703 0.000276145 0.001019108 9 1 0.000021696 0.000708437 0.000262063 10 6 0.000290830 -0.001016691 -0.000099502 11 1 -0.000130673 0.000022959 -0.000126225 12 6 0.000357898 0.000659230 0.000090381 13 1 0.000056003 0.000115931 -0.000154390 14 6 0.000203145 0.000479873 0.000554020 15 1 -0.000063745 0.000014359 -0.000074432 16 1 0.000019729 0.000263105 0.000032735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542546 RMS 0.000430430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064758 RMS 0.000235809 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 3 4 5 DE= -1.52D-04 DEPred=-1.58D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4270D+00 3.7702D-01 Trust test= 9.67D-01 RLast= 1.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00404 0.01166 0.01237 0.01660 0.01923 Eigenvalues --- 0.02985 0.03271 0.03824 0.04423 0.04868 Eigenvalues --- 0.05448 0.05817 0.06499 0.08022 0.08595 Eigenvalues --- 0.09236 0.09287 0.09817 0.10232 0.11963 Eigenvalues --- 0.12712 0.15998 0.16009 0.19699 0.20629 Eigenvalues --- 0.21420 0.27859 0.28254 0.30589 0.31229 Eigenvalues --- 0.32508 0.32785 0.32857 0.33020 0.33052 Eigenvalues --- 0.33087 0.34117 0.35430 0.35549 0.38889 Eigenvalues --- 0.50791 0.60454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.33552899D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96979 0.03021 Iteration 1 RMS(Cart)= 0.00435048 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09200 -0.00041 -0.00013 -0.00075 -0.00089 2.09111 R2 2.09255 0.00019 0.00025 -0.00005 0.00020 2.09275 R3 2.90955 0.00064 0.00020 0.00143 0.00163 2.91118 R4 2.91109 -0.00017 -0.00023 0.00048 0.00024 2.91134 R5 2.09311 0.00016 0.00000 0.00046 0.00046 2.09358 R6 2.08946 0.00008 0.00004 0.00009 0.00013 2.08959 R7 2.90591 0.00068 0.00012 0.00203 0.00215 2.90806 R8 2.09559 0.00095 0.00063 0.00116 0.00178 2.09737 R9 2.09485 -0.00076 -0.00022 -0.00153 -0.00174 2.09310 R10 2.83436 0.00024 0.00007 0.00043 0.00050 2.83487 R11 2.05063 -0.00007 0.00004 -0.00030 -0.00026 2.05037 R12 2.52591 0.00106 0.00010 0.00158 0.00168 2.52759 R13 2.04896 0.00016 0.00003 0.00033 0.00036 2.04932 R14 2.83373 0.00049 0.00012 0.00122 0.00134 2.83507 R15 2.09946 -0.00008 0.00002 -0.00029 -0.00028 2.09919 R16 2.08951 0.00025 0.00006 0.00054 0.00060 2.09010 A1 1.84610 0.00003 -0.00021 0.00155 0.00134 1.84744 A2 1.91111 0.00010 0.00010 0.00080 0.00090 1.91201 A3 1.89963 -0.00009 0.00006 -0.00145 -0.00139 1.89824 A4 1.89329 0.00012 -0.00021 0.00209 0.00188 1.89517 A5 1.89521 -0.00011 0.00014 -0.00096 -0.00081 1.89440 A6 2.01133 -0.00004 0.00009 -0.00174 -0.00166 2.00967 A7 1.89772 0.00003 0.00001 0.00056 0.00058 1.89830 A8 1.91270 -0.00001 -0.00003 0.00075 0.00073 1.91342 A9 1.99816 0.00013 0.00008 -0.00015 -0.00008 1.99807 A10 1.85036 -0.00003 -0.00004 -0.00073 -0.00077 1.84959 A11 1.89429 -0.00007 -0.00003 -0.00086 -0.00089 1.89340 A12 1.90478 -0.00007 -0.00001 0.00037 0.00036 1.90514 A13 1.91615 -0.00043 0.00025 -0.00593 -0.00568 1.91047 A14 1.90740 -0.00005 0.00005 0.00109 0.00114 1.90854 A15 1.96658 0.00023 0.00017 0.00056 0.00072 1.96730 A16 1.84542 0.00018 -0.00032 0.00261 0.00228 1.84771 A17 1.89104 0.00015 -0.00022 0.00094 0.00072 1.89176 A18 1.93327 -0.00009 0.00005 0.00075 0.00079 1.93406 A19 2.03530 0.00001 -0.00005 0.00032 0.00027 2.03557 A20 2.09892 -0.00005 0.00013 -0.00101 -0.00088 2.09804 A21 2.14887 0.00005 -0.00008 0.00071 0.00062 2.14950 A22 2.15122 0.00007 -0.00002 0.00050 0.00048 2.15170 A23 2.09156 -0.00008 0.00001 -0.00055 -0.00055 2.09102 A24 2.04039 0.00001 0.00001 0.00007 0.00007 2.04047 A25 1.94374 -0.00018 0.00010 -0.00213 -0.00203 1.94171 A26 1.91446 -0.00003 -0.00006 0.00023 0.00017 1.91463 A27 1.91396 0.00012 0.00003 0.00051 0.00054 1.91450 A28 1.89867 0.00010 -0.00010 0.00116 0.00106 1.89973 A29 1.93930 0.00006 0.00006 0.00033 0.00039 1.93968 A30 1.85132 -0.00005 -0.00006 0.00003 -0.00003 1.85130 D1 -2.13039 -0.00012 0.00067 -0.01088 -0.01021 -2.14060 D2 -0.11516 -0.00013 0.00062 -0.01103 -0.01041 -0.12557 D3 2.03132 -0.00014 0.00065 -0.01008 -0.00943 2.02189 D4 -0.12353 0.00003 0.00036 -0.00747 -0.00711 -0.13063 D5 1.89170 0.00002 0.00031 -0.00762 -0.00731 1.88440 D6 -2.24500 0.00001 0.00034 -0.00667 -0.00633 -2.25133 D7 2.00480 -0.00005 0.00045 -0.00832 -0.00787 1.99693 D8 -2.26316 -0.00007 0.00040 -0.00847 -0.00807 -2.27123 D9 -0.11667 -0.00007 0.00042 -0.00752 -0.00710 -0.12377 D10 -0.62601 -0.00001 -0.00007 0.00018 0.00011 -0.62591 D11 1.39064 -0.00006 -0.00030 0.00061 0.00031 1.39095 D12 -2.73537 -0.00005 -0.00009 0.00276 0.00268 -2.73270 D13 -2.62782 0.00006 0.00006 -0.00038 -0.00031 -2.62813 D14 -0.61117 0.00001 -0.00016 0.00006 -0.00010 -0.61127 D15 1.54601 0.00002 0.00005 0.00221 0.00226 1.54827 D16 1.52807 0.00002 0.00017 -0.00116 -0.00100 1.52707 D17 -2.73846 -0.00003 -0.00006 -0.00073 -0.00079 -2.73925 D18 -0.58129 -0.00002 0.00016 0.00142 0.00157 -0.57971 D19 0.75387 0.00001 -0.00059 0.00744 0.00685 0.76072 D20 -1.34896 0.00002 -0.00049 0.00721 0.00672 -1.34225 D21 2.90768 0.00004 -0.00041 0.00675 0.00634 2.91402 D22 -1.36948 -0.00007 -0.00063 0.00745 0.00682 -1.36266 D23 2.81087 -0.00005 -0.00054 0.00723 0.00669 2.81756 D24 0.78433 -0.00004 -0.00046 0.00677 0.00631 0.79064 D25 2.90462 0.00004 -0.00057 0.00859 0.00802 2.91264 D26 0.80178 0.00005 -0.00048 0.00837 0.00789 0.80967 D27 -1.22475 0.00007 -0.00040 0.00791 0.00751 -1.21725 D28 -2.47035 0.00005 -0.00103 0.00722 0.00619 -2.46416 D29 0.68562 0.00000 -0.00069 0.00538 0.00469 0.69031 D30 1.68918 0.00034 -0.00130 0.01369 0.01239 1.70157 D31 -1.43803 0.00029 -0.00096 0.01184 0.01088 -1.42715 D32 -0.32759 0.00009 -0.00081 0.00960 0.00878 -0.31881 D33 2.82838 0.00004 -0.00047 0.00775 0.00728 2.83566 D34 3.12673 0.00014 0.00084 -0.00045 0.00039 3.12713 D35 -0.01107 0.00012 0.00058 -0.00464 -0.00405 -0.01512 D36 0.00049 0.00009 0.00120 -0.00241 -0.00121 -0.00072 D37 -3.13732 0.00007 0.00095 -0.00660 -0.00565 3.14022 D38 -0.72544 0.00008 0.00010 -0.00084 -0.00074 -0.72618 D39 1.38666 -0.00001 0.00002 -0.00113 -0.00111 1.38555 D40 -2.86475 0.00001 -0.00007 -0.00021 -0.00028 -2.86503 D41 2.41971 0.00006 -0.00014 -0.00477 -0.00491 2.41480 D42 -1.75138 -0.00003 -0.00021 -0.00506 -0.00527 -1.75666 D43 0.28040 -0.00001 -0.00030 -0.00414 -0.00445 0.27595 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.016899 0.001800 NO RMS Displacement 0.004352 0.001200 NO Predicted change in Energy=-1.306542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285058 -0.754555 -0.140227 2 1 0 -2.051787 -1.103238 0.577438 3 1 0 -1.617780 -1.110149 -1.134845 4 6 0 -1.254681 0.785613 -0.154334 5 1 0 -1.440558 1.136268 -1.188680 6 1 0 -2.089226 1.179236 0.455016 7 6 0 0.056025 -1.432695 0.199053 8 1 0 0.147980 -1.540179 1.299883 9 1 0 0.059351 -2.463147 -0.207134 10 6 0 1.239594 -0.658648 -0.301400 11 1 0 2.064955 -1.237518 -0.702560 12 6 0 1.250382 0.676819 -0.227657 13 1 0 2.083972 1.284599 -0.561972 14 6 0 0.065948 1.401943 0.339853 15 1 0 0.111308 1.350721 1.448586 16 1 0 0.095192 2.476996 0.081549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106570 0.000000 3 H 1.107436 1.766444 0.000000 4 C 1.540532 2.176839 2.164983 0.000000 5 H 2.167636 2.916876 2.254039 1.107872 0.000000 6 H 2.177280 2.286061 2.826871 1.105764 1.767584 7 C 1.540613 2.166700 2.164472 2.600716 3.281027 8 H 2.178237 2.356230 3.038212 3.080830 3.984943 9 H 2.175132 2.630933 2.346065 3.504841 4.021063 10 C 2.531609 3.435580 3.010493 2.885988 3.345475 11 H 3.431044 4.313235 3.710206 3.926015 4.261431 12 C 2.912891 3.836809 3.498942 2.508496 2.894101 13 H 3.960604 4.909636 4.445893 3.400259 3.582887 14 C 2.589630 3.288949 3.364562 1.538878 2.162535 15 H 2.984351 3.385232 3.964812 2.180510 3.067483 16 H 3.520966 4.203987 4.157102 2.176827 2.401992 6 7 8 9 10 6 H 0.000000 7 C 3.389661 0.000000 8 H 3.621340 1.109881 0.000000 9 H 4.280395 1.107623 1.769414 0.000000 10 C 3.876987 1.500146 2.129044 2.158258 0.000000 11 H 4.943471 2.210611 2.788580 2.402096 1.085007 12 C 3.445497 2.461427 2.909252 3.358328 1.337545 13 H 4.296621 3.474970 3.897941 4.274413 2.134732 14 C 2.169709 2.838151 3.095879 3.903609 2.456560 15 H 2.420524 3.051523 2.894954 4.158088 2.893622 16 H 2.568140 3.911653 4.198193 4.948701 3.359847 11 12 13 14 15 11 H 0.000000 12 C 2.133951 0.000000 13 H 2.526104 1.084452 0.000000 14 C 3.471226 1.500252 2.213477 0.000000 15 H 3.891420 2.135749 2.817467 1.110842 0.000000 16 H 4.276963 2.161183 2.406487 1.106036 1.771312 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 0.890387 -1.141187 -0.136111 2 1 0 1.297573 -1.902601 0.555947 3 1 0 1.312304 -1.380781 -1.131598 4 6 0 -0.642567 -1.276296 -0.207090 5 1 0 -0.937078 -1.444138 -1.261828 6 1 0 -0.961888 -2.179342 0.345410 7 6 0 1.406151 0.245431 0.293732 8 1 0 1.467223 0.290316 1.401022 9 1 0 2.442638 0.381200 -0.072454 10 6 0 0.523679 1.363383 -0.177293 11 1 0 1.021302 2.266311 -0.515427 12 6 0 -0.806611 1.226263 -0.153787 13 1 0 -1.490932 2.005933 -0.469784 14 6 0 -1.415568 -0.057672 0.327296 15 1 0 -1.405539 -0.065526 1.438065 16 1 0 -2.478425 -0.130908 0.030163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6131025 4.5913328 2.5729456 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 146.4207416346 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.000239 0.000261 -0.014324 Ang= -1.64 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) = -0.178869101177E-02 A.U. after 9 cycles NFock= 8 Conv=0.99D-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 -0.000212252 -0.000000823 0.000254047 2 1 0.000197125 0.000078330 -0.000112100 3 1 -0.000083566 0.000066441 -0.000059968 4 6 0.000061219 -0.000177298 -0.000076735 5 1 0.000064376 0.000009121 0.000002593 6 1 0.000023359 -0.000019348 -0.000063135 7 6 0.000057972 -0.000370774 -0.000870844 8 1 0.000017539 0.000084298 0.000613109 9 1 0.000035676 0.000413718 0.000180960 10 6 -0.000002680 0.000050054 0.000079699 11 1 -0.000079468 0.000071759 -0.000017411 12 6 -0.000033612 -0.000117309 -0.000037378 13 1 -0.000049330 -0.000028991 -0.000039602 14 6 0.000077324 -0.000030271 0.000233029 15 1 -0.000062794 -0.000020132 -0.000119684 16 1 -0.000010887 -0.000008776 0.000033419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870844 RMS 0.000195949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601399 RMS 0.000096904 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 3 4 5 6 DE= -1.72D-05 DEPred=-1.31D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 1.4270D+00 1.2562D-01 Trust test= 1.31D+00 RLast= 4.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.01164 0.01241 0.01659 0.01926 Eigenvalues --- 0.02981 0.03167 0.03780 0.04451 0.04865 Eigenvalues --- 0.05462 0.05824 0.06468 0.08099 0.08593 Eigenvalues --- 0.09188 0.09336 0.10036 0.10506 0.11940 Eigenvalues --- 0.12668 0.16000 0.16045 0.19544 0.20591 Eigenvalues --- 0.21414 0.27702 0.28062 0.28995 0.31437 Eigenvalues --- 0.32247 0.32603 0.32856 0.32874 0.33044 Eigenvalues --- 0.33064 0.33159 0.35413 0.35497 0.40699 Eigenvalues --- 0.51707 0.66865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.02975350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46863 -0.44774 -0.02089 Iteration 1 RMS(Cart)= 0.00605419 RMS(Int)= 0.00001960 Iteration 2 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09111 -0.00023 -0.00032 -0.00065 -0.00097 2.09014 R2 2.09275 0.00006 -0.00008 0.00003 -0.00004 2.09271 R3 2.91118 -0.00019 0.00062 -0.00094 -0.00031 2.91087 R4 2.91134 0.00000 0.00028 0.00027 0.00055 2.91189 R5 2.09358 -0.00001 0.00021 -0.00007 0.00014 2.09372 R6 2.08959 -0.00006 0.00003 -0.00021 -0.00018 2.08941 R7 2.90806 -0.00005 0.00093 -0.00049 0.00043 2.90849 R8 2.09737 0.00060 0.00040 0.00183 0.00223 2.09960 R9 2.09310 -0.00045 -0.00067 -0.00136 -0.00202 2.09108 R10 2.83487 -0.00011 0.00019 -0.00015 0.00004 2.83490 R11 2.05037 -0.00009 -0.00015 -0.00028 -0.00043 2.04993 R12 2.52759 -0.00020 0.00072 -0.00059 0.00013 2.52772 R13 2.04932 -0.00004 0.00015 -0.00020 -0.00005 2.04927 R14 2.83507 -0.00007 0.00055 -0.00028 0.00027 2.83534 R15 2.09919 -0.00012 -0.00014 -0.00042 -0.00056 2.09863 R16 2.09010 -0.00002 0.00024 -0.00013 0.00011 2.09021 A1 1.84744 0.00000 0.00077 0.00022 0.00099 1.84843 A2 1.91201 0.00002 0.00035 0.00028 0.00064 1.91265 A3 1.89824 0.00003 -0.00069 0.00017 -0.00052 1.89772 A4 1.89517 -0.00003 0.00103 -0.00073 0.00030 1.89547 A5 1.89440 0.00007 -0.00048 0.00115 0.00068 1.89507 A6 2.00967 -0.00008 -0.00084 -0.00099 -0.00185 2.00783 A7 1.89830 0.00002 0.00026 0.00039 0.00066 1.89896 A8 1.91342 -0.00003 0.00036 0.00007 0.00044 1.91386 A9 1.99807 0.00005 -0.00009 -0.00090 -0.00103 1.99705 A10 1.84959 0.00001 -0.00034 0.00032 -0.00002 1.84957 A11 1.89340 -0.00002 -0.00040 -0.00021 -0.00061 1.89280 A12 1.90514 -0.00003 0.00017 0.00043 0.00062 1.90576 A13 1.91047 -0.00005 -0.00283 -0.00078 -0.00361 1.90686 A14 1.90854 0.00002 0.00050 0.00067 0.00117 1.90971 A15 1.96730 0.00003 0.00022 -0.00016 0.00005 1.96735 A16 1.84771 0.00004 0.00129 0.00057 0.00187 1.84957 A17 1.89176 -0.00001 0.00049 -0.00094 -0.00045 1.89131 A18 1.93406 -0.00003 0.00034 0.00064 0.00098 1.93504 A19 2.03557 0.00002 0.00016 0.00060 0.00077 2.03635 A20 2.09804 0.00000 -0.00050 -0.00068 -0.00119 2.09684 A21 2.14950 -0.00003 0.00035 0.00007 0.00043 2.14993 A22 2.15170 -0.00001 0.00024 0.00033 0.00057 2.15227 A23 2.09102 0.00000 -0.00026 -0.00099 -0.00127 2.08975 A24 2.04047 0.00001 0.00003 0.00066 0.00070 2.04116 A25 1.94171 -0.00005 -0.00102 -0.00185 -0.00289 1.93881 A26 1.91463 -0.00002 0.00012 0.00010 0.00022 1.91485 A27 1.91450 0.00000 0.00023 0.00005 0.00029 1.91480 A28 1.89973 0.00006 0.00056 0.00113 0.00170 1.90143 A29 1.93968 0.00001 0.00014 0.00038 0.00053 1.94021 A30 1.85130 0.00000 0.00003 0.00031 0.00033 1.85163 D1 -2.14060 -0.00003 -0.00525 -0.00773 -0.01299 -2.15359 D2 -0.12557 -0.00003 -0.00531 -0.00710 -0.01240 -0.13798 D3 2.02189 -0.00005 -0.00487 -0.00713 -0.01200 2.00989 D4 -0.13063 -0.00004 -0.00358 -0.00772 -0.01130 -0.14193 D5 1.88440 -0.00004 -0.00364 -0.00708 -0.01072 1.87368 D6 -2.25133 -0.00006 -0.00320 -0.00712 -0.01031 -2.26165 D7 1.99693 -0.00002 -0.00400 -0.00747 -0.01146 1.98546 D8 -2.27123 -0.00002 -0.00406 -0.00683 -0.01088 -2.28211 D9 -0.12377 -0.00004 -0.00362 -0.00686 -0.01048 -0.13425 D10 -0.62591 -0.00001 0.00010 0.00000 0.00010 -0.62581 D11 1.39095 0.00002 0.00035 0.00062 0.00097 1.39192 D12 -2.73270 0.00001 0.00131 0.00183 0.00315 -2.72955 D13 -2.62813 -0.00006 -0.00019 -0.00096 -0.00115 -2.62928 D14 -0.61127 -0.00003 0.00006 -0.00034 -0.00028 -0.61155 D15 1.54827 -0.00004 0.00102 0.00087 0.00190 1.55016 D16 1.52707 -0.00003 -0.00058 -0.00020 -0.00078 1.52629 D17 -2.73925 0.00001 -0.00033 0.00042 0.00009 -2.73917 D18 -0.57971 0.00000 0.00063 0.00163 0.00226 -0.57745 D19 0.76072 0.00006 0.00362 0.00830 0.01192 0.77264 D20 -1.34225 0.00002 0.00349 0.00801 0.01151 -1.33074 D21 2.91402 0.00004 0.00325 0.00756 0.01081 2.92483 D22 -1.36266 0.00002 0.00364 0.00857 0.01221 -1.35046 D23 2.81756 -0.00002 0.00351 0.00828 0.01180 2.82935 D24 0.79064 0.00000 0.00327 0.00783 0.01110 0.80174 D25 2.91264 0.00003 0.00416 0.00808 0.01223 2.92487 D26 0.80967 -0.00001 0.00403 0.00779 0.01182 0.82149 D27 -1.21725 0.00001 0.00379 0.00733 0.01113 -1.20612 D28 -2.46416 0.00002 0.00361 0.00235 0.00597 -2.45819 D29 0.69031 0.00002 0.00268 0.00276 0.00543 0.69573 D30 1.70157 0.00007 0.00670 0.00409 0.01080 1.71237 D31 -1.42715 0.00007 0.00577 0.00449 0.01026 -1.41689 D32 -0.31881 0.00004 0.00468 0.00359 0.00827 -0.31054 D33 2.83566 0.00004 0.00374 0.00399 0.00773 2.84339 D34 3.12713 0.00002 -0.00040 -0.00052 -0.00090 3.12622 D35 -0.01512 0.00003 -0.00230 -0.00111 -0.00341 -0.01853 D36 -0.00072 0.00001 -0.00140 -0.00009 -0.00148 -0.00220 D37 3.14022 0.00003 -0.00330 -0.00068 -0.00399 3.13623 D38 -0.72618 -0.00004 -0.00041 -0.00414 -0.00454 -0.73072 D39 1.38555 -0.00005 -0.00054 -0.00445 -0.00498 1.38057 D40 -2.86503 -0.00002 -0.00008 -0.00317 -0.00325 -2.86827 D41 2.41480 -0.00003 -0.00220 -0.00470 -0.00689 2.40791 D42 -1.75666 -0.00004 -0.00232 -0.00500 -0.00733 -1.76398 D43 0.27595 0.00000 -0.00187 -0.00373 -0.00560 0.27036 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.022032 0.001800 NO RMS Displacement 0.006059 0.001200 NO Predicted change in Energy=-6.021061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285864 -0.754862 -0.138697 2 1 0 -2.049348 -1.100424 0.583132 3 1 0 -1.622058 -1.113456 -1.131043 4 6 0 -1.252960 0.785033 -0.157942 5 1 0 -1.429581 1.133052 -1.194878 6 1 0 -2.091393 1.182494 0.443358 7 6 0 0.056607 -1.431716 0.198977 8 1 0 0.148884 -1.532739 1.301580 9 1 0 0.060021 -2.462818 -0.202614 10 6 0 1.238698 -0.657861 -0.305312 11 1 0 2.061385 -1.235882 -0.712522 12 6 0 1.250078 0.677443 -0.227559 13 1 0 2.082161 1.286552 -0.563127 14 6 0 0.065728 1.399682 0.344167 15 1 0 0.108260 1.341155 1.452355 16 1 0 0.094997 2.476412 0.092697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106056 0.000000 3 H 1.107414 1.766675 0.000000 4 C 1.540367 2.176780 2.165045 0.000000 5 H 2.168039 2.921275 2.255641 1.107948 0.000000 6 H 2.177387 2.287579 2.823189 1.105670 1.767557 7 C 1.540903 2.166190 2.165216 2.599295 3.275610 8 H 2.176693 2.352719 3.038040 3.076920 3.978730 9 H 2.175455 2.631151 2.347796 3.503491 4.016688 10 C 2.531913 3.434595 3.012196 2.883057 3.334428 11 H 3.429975 4.312215 3.709165 3.921293 4.246335 12 C 2.913828 3.834611 3.503251 2.506316 2.885110 13 H 3.961200 4.907233 4.450147 3.396870 3.571415 14 C 2.588826 3.283471 3.367600 1.539105 2.162337 15 H 2.977972 3.372259 3.961446 2.180653 3.068567 16 H 3.521569 4.199107 4.163288 2.177285 2.405578 6 7 8 9 10 6 H 0.000000 7 C 3.392304 0.000000 8 H 3.623241 1.111060 0.000000 9 H 4.281841 1.106552 1.770747 0.000000 10 C 3.877747 1.500166 2.129602 2.158169 0.000000 11 H 4.942688 2.210954 2.793276 2.402257 1.084778 12 C 3.445379 2.460662 2.904444 3.358287 1.337614 13 H 4.294461 3.474573 3.893982 4.275137 2.135098 14 C 2.170295 2.835133 3.085879 3.901014 2.455843 15 H 2.425226 3.043425 2.878133 4.148670 2.891945 16 H 2.564661 3.909762 4.187791 4.948174 3.360079 11 12 13 14 15 11 H 0.000000 12 C 2.134062 0.000000 13 H 2.526940 1.084427 0.000000 14 C 3.470654 1.500395 2.214042 0.000000 15 H 3.891338 2.136907 2.821601 1.110547 0.000000 16 H 4.277404 2.161728 2.407217 1.106092 1.771342 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 0.918678 -1.119602 -0.134701 2 1 0 1.340498 -1.868641 0.561264 3 1 0 1.350335 -1.351146 -1.127891 4 6 0 -0.610332 -1.289693 -0.211688 5 1 0 -0.898537 -1.454358 -1.268746 6 1 0 -0.910583 -2.204670 0.331611 7 6 0 1.398352 0.280323 0.294840 8 1 0 1.451151 0.325280 1.403734 9 1 0 2.431866 0.441855 -0.066012 10 6 0 0.489302 1.375229 -0.179825 11 1 0 0.964361 2.287991 -0.523231 12 6 0 -0.837251 1.205644 -0.153178 13 1 0 -1.541525 1.966788 -0.470416 14 6 0 -1.411855 -0.093058 0.330962 15 1 0 -1.394651 -0.103259 1.441329 16 1 0 -2.474283 -0.192897 0.039896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171178 4.5904238 2.5764097 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 146.4438955560 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.000249 0.000111 -0.012395 Ang= -1.42 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) = -0.179643052741E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000070076 0.000044759 0.000041472 2 1 -0.000014291 0.000016139 -0.000015941 3 1 -0.000100011 0.000048350 -0.000017829 4 6 0.000001221 0.000038445 -0.000100262 5 1 0.000039388 -0.000027635 0.000019756 6 1 0.000019331 -0.000022756 -0.000034621 7 6 -0.000051585 0.000017106 -0.000194033 8 1 0.000157183 -0.000065249 0.000108253 9 1 0.000025515 0.000046368 0.000067791 10 6 -0.000054853 0.000103508 0.000120728 11 1 -0.000002722 0.000012550 0.000019590 12 6 -0.000012138 -0.000048845 -0.000044014 13 1 -0.000073143 -0.000047455 -0.000015946 14 6 0.000007638 -0.000015637 0.000046542 15 1 -0.000013638 -0.000026704 -0.000052489 16 1 0.000002029 -0.000072946 0.000051001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194033 RMS 0.000061618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153954 RMS 0.000043665 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 3 4 5 6 7 DE= -7.74D-06 DEPred=-6.02D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 1.4270D+00 1.6707D-01 Trust test= 1.29D+00 RLast= 5.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.01157 0.01342 0.01666 0.01928 Eigenvalues --- 0.02989 0.03155 0.03757 0.04472 0.04887 Eigenvalues --- 0.05488 0.05830 0.06569 0.08152 0.08604 Eigenvalues --- 0.09193 0.09323 0.10123 0.10887 0.12271 Eigenvalues --- 0.12904 0.16001 0.16049 0.19796 0.20548 Eigenvalues --- 0.21517 0.27602 0.27889 0.28799 0.31357 Eigenvalues --- 0.32272 0.32667 0.32850 0.32878 0.33048 Eigenvalues --- 0.33071 0.33378 0.35410 0.35596 0.40230 Eigenvalues --- 0.52049 0.65830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.39150102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58380 -0.78118 0.18051 0.01687 Iteration 1 RMS(Cart)= 0.00424139 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09014 -0.00001 -0.00047 0.00017 -0.00029 2.08985 R2 2.09271 0.00003 0.00007 -0.00003 0.00005 2.09276 R3 2.91087 -0.00007 -0.00039 0.00041 0.00002 2.91089 R4 2.91189 0.00008 0.00014 0.00015 0.00030 2.91218 R5 2.09372 -0.00003 -0.00001 -0.00001 -0.00002 2.09370 R6 2.08941 -0.00004 -0.00010 -0.00005 -0.00015 2.08926 R7 2.90849 -0.00007 -0.00011 0.00011 0.00000 2.90849 R8 2.09960 0.00013 0.00130 -0.00036 0.00094 2.10054 R9 2.09108 -0.00007 -0.00096 0.00011 -0.00085 2.09023 R10 2.83490 -0.00010 -0.00004 -0.00008 -0.00012 2.83478 R11 2.04993 -0.00002 -0.00018 0.00002 -0.00016 2.04978 R12 2.52772 -0.00015 -0.00020 0.00025 0.00006 2.52778 R13 2.04927 -0.00008 -0.00008 -0.00016 -0.00024 2.04903 R14 2.83534 -0.00008 -0.00004 0.00001 -0.00003 2.83531 R15 2.09863 -0.00005 -0.00026 -0.00007 -0.00034 2.09829 R16 2.09021 -0.00008 -0.00002 -0.00019 -0.00022 2.09000 A1 1.84843 -0.00002 0.00020 -0.00023 -0.00003 1.84840 A2 1.91265 -0.00001 0.00025 0.00026 0.00052 1.91316 A3 1.89772 0.00003 0.00001 0.00005 0.00006 1.89778 A4 1.89547 -0.00005 -0.00031 -0.00017 -0.00048 1.89500 A5 1.89507 0.00006 0.00064 0.00009 0.00073 1.89580 A6 2.00783 -0.00001 -0.00070 -0.00003 -0.00074 2.00709 A7 1.89896 0.00001 0.00028 0.00007 0.00036 1.89931 A8 1.91386 -0.00001 0.00010 0.00022 0.00032 1.91418 A9 1.99705 -0.00002 -0.00054 -0.00068 -0.00124 1.99581 A10 1.84957 0.00001 0.00012 0.00010 0.00022 1.84979 A11 1.89280 0.00001 -0.00019 0.00003 -0.00016 1.89264 A12 1.90576 0.00000 0.00028 0.00032 0.00061 1.90636 A13 1.90686 0.00013 -0.00085 0.00067 -0.00018 1.90668 A14 1.90971 0.00003 0.00049 0.00024 0.00072 1.91044 A15 1.96735 -0.00004 -0.00002 -0.00002 -0.00004 1.96731 A16 1.84957 -0.00005 0.00046 -0.00040 0.00006 1.84963 A17 1.89131 -0.00008 -0.00053 -0.00081 -0.00133 1.88998 A18 1.93504 0.00001 0.00044 0.00030 0.00074 1.93578 A19 2.03635 -0.00001 0.00037 -0.00006 0.00031 2.03666 A20 2.09684 0.00003 -0.00045 -0.00010 -0.00055 2.09629 A21 2.14993 -0.00002 0.00008 0.00016 0.00024 2.15016 A22 2.15227 -0.00001 0.00023 0.00018 0.00041 2.15269 A23 2.08975 0.00001 -0.00063 -0.00029 -0.00093 2.08882 A24 2.04116 0.00000 0.00040 0.00011 0.00051 2.04167 A25 1.93881 0.00000 -0.00123 -0.00077 -0.00202 1.93680 A26 1.91485 0.00001 0.00006 0.00011 0.00018 1.91503 A27 1.91480 -0.00001 0.00008 0.00044 0.00053 1.91533 A28 1.90143 0.00001 0.00073 0.00000 0.00074 1.90216 A29 1.94021 0.00000 0.00026 0.00023 0.00050 1.94071 A30 1.85163 0.00000 0.00017 0.00002 0.00018 1.85181 D1 -2.15359 0.00001 -0.00519 -0.00364 -0.00884 -2.16242 D2 -0.13798 0.00001 -0.00484 -0.00336 -0.00820 -0.14618 D3 2.00989 -0.00001 -0.00478 -0.00327 -0.00805 2.00183 D4 -0.14193 -0.00005 -0.00499 -0.00386 -0.00885 -0.15079 D5 1.87368 -0.00004 -0.00464 -0.00358 -0.00822 1.86545 D6 -2.26165 -0.00006 -0.00458 -0.00349 -0.00807 -2.26972 D7 1.98546 -0.00001 -0.00489 -0.00389 -0.00878 1.97668 D8 -2.28211 -0.00001 -0.00454 -0.00361 -0.00815 -2.29026 D9 -0.13425 -0.00003 -0.00448 -0.00352 -0.00800 -0.14225 D10 -0.62581 -0.00002 0.00000 0.00072 0.00071 -0.62509 D11 1.39192 0.00001 0.00034 0.00075 0.00109 1.39301 D12 -2.72955 0.00002 0.00126 0.00129 0.00256 -2.72699 D13 -2.62928 -0.00004 -0.00057 0.00091 0.00034 -2.62895 D14 -0.61155 -0.00001 -0.00023 0.00094 0.00071 -0.61084 D15 1.55016 0.00000 0.00069 0.00148 0.00218 1.55234 D16 1.52629 -0.00002 -0.00017 0.00108 0.00091 1.52720 D17 -2.73917 0.00001 0.00018 0.00111 0.00129 -2.73788 D18 -0.57745 0.00002 0.00110 0.00165 0.00275 -0.57470 D19 0.77264 0.00003 0.00528 0.00357 0.00885 0.78149 D20 -1.33074 0.00002 0.00512 0.00399 0.00911 -1.32163 D21 2.92483 0.00002 0.00483 0.00365 0.00848 2.93331 D22 -1.35046 0.00002 0.00543 0.00391 0.00934 -1.34112 D23 2.82935 0.00001 0.00527 0.00433 0.00960 2.83896 D24 0.80174 0.00001 0.00498 0.00399 0.00897 0.81071 D25 2.92487 0.00001 0.00524 0.00361 0.00885 2.93372 D26 0.82149 -0.00001 0.00508 0.00403 0.00911 0.83060 D27 -1.20612 0.00000 0.00479 0.00369 0.00848 -1.19764 D28 -2.45819 0.00001 0.00169 0.00066 0.00235 -2.45585 D29 0.69573 0.00001 0.00186 0.00037 0.00223 0.69796 D30 1.71237 -0.00007 0.00313 0.00039 0.00352 1.71588 D31 -1.41689 -0.00007 0.00330 0.00010 0.00340 -1.41349 D32 -0.31054 0.00002 0.00264 0.00118 0.00382 -0.30672 D33 2.84339 0.00002 0.00281 0.00089 0.00370 2.84709 D34 3.12622 -0.00001 -0.00014 0.00032 0.00019 3.12641 D35 -0.01853 -0.00001 -0.00086 -0.00026 -0.00112 -0.01965 D36 -0.00220 -0.00001 0.00004 0.00002 0.00006 -0.00214 D37 3.13623 -0.00001 -0.00068 -0.00056 -0.00125 3.13498 D38 -0.73072 -0.00004 -0.00245 -0.00171 -0.00416 -0.73488 D39 1.38057 -0.00003 -0.00267 -0.00206 -0.00473 1.37584 D40 -2.86827 -0.00002 -0.00188 -0.00190 -0.00377 -2.87205 D41 2.40791 -0.00004 -0.00313 -0.00226 -0.00539 2.40252 D42 -1.76398 -0.00003 -0.00336 -0.00261 -0.00596 -1.76995 D43 0.27036 -0.00002 -0.00256 -0.00244 -0.00500 0.26535 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016562 0.001800 NO RMS Displacement 0.004244 0.001200 NO Predicted change in Energy=-1.601218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286335 -0.754738 -0.137166 2 1 0 -2.048005 -1.097997 0.587437 3 1 0 -1.625631 -1.115241 -1.127792 4 6 0 -1.251888 0.785072 -0.160775 5 1 0 -1.421775 1.130539 -1.199677 6 1 0 -2.093089 1.185377 0.434593 7 6 0 0.056946 -1.431097 0.198992 8 1 0 0.151545 -1.529714 1.302116 9 1 0 0.060226 -2.462622 -0.200269 10 6 0 1.238005 -0.657174 -0.307418 11 1 0 2.059439 -1.234719 -0.717602 12 6 0 1.249498 0.678047 -0.227769 13 1 0 2.080285 1.288004 -0.564591 14 6 0 0.065352 1.398243 0.346912 15 1 0 0.106156 1.333974 1.454669 16 1 0 0.094888 2.476111 0.100911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105901 0.000000 3 H 1.107440 1.766553 0.000000 4 C 1.540376 2.177056 2.164715 0.000000 5 H 2.168304 2.924434 2.256158 1.107938 0.000000 6 H 2.177569 2.288928 2.820002 1.105590 1.767629 7 C 1.541061 2.166256 2.165915 2.598823 3.271830 8 H 2.177067 2.352693 3.038847 3.076996 3.976336 9 H 2.175793 2.631980 2.349010 3.502958 4.013221 10 C 2.531956 3.434087 3.013843 2.881170 3.326631 11 H 3.429503 4.311950 3.709753 3.918481 4.236235 12 C 2.914023 3.833069 3.506036 2.504570 2.878377 13 H 3.961012 4.905400 4.452706 3.394021 3.562661 14 C 2.587802 3.279534 3.369239 1.539105 2.162209 15 H 2.972488 3.362585 3.958136 2.180650 3.069448 16 H 3.521767 4.195587 4.167458 2.177590 2.408809 6 7 8 9 10 6 H 0.000000 7 C 3.394716 0.000000 8 H 3.628043 1.111555 0.000000 9 H 4.283423 1.106102 1.770823 0.000000 10 C 3.878371 1.500103 2.128924 2.158306 0.000000 11 H 4.942460 2.211038 2.793983 2.402546 1.084695 12 C 3.445141 2.460243 2.901768 3.358411 1.337644 13 H 4.292546 3.474259 3.891550 4.275577 2.135250 14 C 2.170683 2.833217 3.081035 3.899450 2.455199 15 H 2.428850 3.037230 2.868107 4.141867 2.889758 16 H 2.562144 3.908623 4.182432 4.948029 3.360197 11 12 13 14 15 11 H 0.000000 12 C 2.134155 0.000000 13 H 2.527445 1.084299 0.000000 14 C 3.470168 1.500381 2.214259 0.000000 15 H 3.890020 2.137304 2.824307 1.110370 0.000000 16 H 4.277813 2.161987 2.407548 1.105978 1.771232 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 0.928511 -1.111876 -0.133358 2 1 0 1.354251 -1.856052 0.565186 3 1 0 1.364570 -1.342174 -1.124942 4 6 0 -0.598927 -1.293686 -0.214822 5 1 0 -0.883941 -1.453443 -1.273486 6 1 0 -0.893356 -2.214264 0.321999 7 6 0 1.395183 0.292920 0.295170 8 1 0 1.444749 0.339925 1.404624 9 1 0 2.427625 0.463500 -0.063197 10 6 0 0.476673 1.378974 -0.181416 11 1 0 0.943472 2.294866 -0.527543 12 6 0 -0.848324 1.197670 -0.153049 13 1 0 -1.559888 1.951320 -0.471468 14 6 0 -1.409562 -0.105885 0.333672 15 1 0 -1.386432 -0.117153 1.443744 16 1 0 -2.472372 -0.215225 0.047900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192797 4.5907338 2.5787872 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 146.4604903441 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000095 -0.000028 -0.004448 Ang= -0.51 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) = -0.179889888179E-02 A.U. after 10 cycles NFock= 9 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 0.000120624 0.000041456 -0.000026553 2 1 -0.000045727 0.000017183 0.000034537 3 1 -0.000061051 -0.000006451 0.000013417 4 6 -0.000031555 0.000053599 -0.000058644 5 1 0.000015335 -0.000029750 0.000015838 6 1 0.000012877 -0.000022134 -0.000020944 7 6 -0.000082463 0.000151854 0.000101949 8 1 0.000065089 -0.000103569 -0.000071306 9 1 0.000007650 -0.000087980 -0.000025465 10 6 0.000004083 0.000114343 0.000041410 11 1 0.000026146 -0.000003536 0.000022383 12 6 0.000045523 -0.000055333 -0.000048453 13 1 -0.000033723 -0.000031100 -0.000007043 14 6 -0.000039747 0.000023759 -0.000019856 15 1 -0.000002677 -0.000015143 0.000013219 16 1 -0.000000384 -0.000047198 0.000035511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151854 RMS 0.000053053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091685 RMS 0.000026235 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.47D-06 DEPred=-1.60D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 1.4270D+00 1.2014D-01 Trust test= 1.54D+00 RLast= 4.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.01166 0.01324 0.01637 0.01959 Eigenvalues --- 0.03011 0.03280 0.03816 0.04484 0.04892 Eigenvalues --- 0.05468 0.05829 0.06618 0.08057 0.08604 Eigenvalues --- 0.09176 0.09329 0.10050 0.10245 0.12042 Eigenvalues --- 0.12755 0.16002 0.16046 0.19761 0.20603 Eigenvalues --- 0.21460 0.27848 0.28647 0.30177 0.31483 Eigenvalues --- 0.32490 0.32810 0.32849 0.32887 0.33054 Eigenvalues --- 0.33095 0.34422 0.35412 0.35854 0.40883 Eigenvalues --- 0.51576 0.64551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.84487666D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76915 -0.95962 0.17785 0.01166 0.00096 Iteration 1 RMS(Cart)= 0.00308162 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08985 0.00005 -0.00003 0.00004 0.00001 2.08986 R2 2.09276 0.00001 0.00005 0.00001 0.00006 2.09282 R3 2.91089 -0.00003 0.00006 -0.00013 -0.00007 2.91082 R4 2.91218 0.00002 0.00011 -0.00004 0.00007 2.91226 R5 2.09370 -0.00003 -0.00005 -0.00004 -0.00009 2.09361 R6 2.08926 -0.00003 -0.00008 -0.00010 -0.00018 2.08908 R7 2.90849 -0.00002 -0.00010 0.00003 -0.00007 2.90842 R8 2.10054 -0.00006 0.00029 -0.00008 0.00022 2.10075 R9 2.09023 0.00009 -0.00025 0.00020 -0.00006 2.09017 R10 2.83478 0.00002 -0.00010 0.00029 0.00019 2.83497 R11 2.04978 0.00001 -0.00003 0.00001 -0.00002 2.04976 R12 2.52778 -0.00009 0.00000 -0.00005 -0.00005 2.52773 R13 2.04903 -0.00004 -0.00018 -0.00004 -0.00022 2.04880 R14 2.83531 0.00002 -0.00009 0.00029 0.00020 2.83551 R15 2.09829 0.00001 -0.00015 0.00008 -0.00006 2.09823 R16 2.09000 -0.00005 -0.00019 -0.00007 -0.00026 2.08973 A1 1.84840 -0.00001 -0.00023 -0.00005 -0.00029 1.84811 A2 1.91316 -0.00002 0.00027 -0.00008 0.00019 1.91335 A3 1.89778 0.00001 0.00016 0.00002 0.00019 1.89797 A4 1.89500 -0.00002 -0.00045 0.00003 -0.00043 1.89457 A5 1.89580 0.00002 0.00044 0.00003 0.00047 1.89627 A6 2.00709 0.00002 -0.00019 0.00005 -0.00015 2.00694 A7 1.89931 0.00000 0.00014 -0.00003 0.00011 1.89942 A8 1.91418 -0.00001 0.00015 -0.00003 0.00012 1.91430 A9 1.99581 -0.00002 -0.00075 -0.00030 -0.00106 1.99475 A10 1.84979 0.00000 0.00018 0.00009 0.00027 1.85005 A11 1.89264 0.00002 0.00000 0.00009 0.00010 1.89273 A12 1.90636 0.00001 0.00034 0.00021 0.00055 1.90691 A13 1.90668 0.00008 0.00063 -0.00004 0.00059 1.90726 A14 1.91044 0.00001 0.00032 -0.00010 0.00022 1.91065 A15 1.96731 -0.00002 -0.00005 0.00020 0.00015 1.96747 A16 1.84963 -0.00004 -0.00035 -0.00028 -0.00063 1.84900 A17 1.88998 -0.00003 -0.00096 0.00014 -0.00081 1.88917 A18 1.93578 0.00001 0.00038 0.00005 0.00043 1.93621 A19 2.03666 0.00000 0.00009 0.00009 0.00018 2.03684 A20 2.09629 0.00001 -0.00018 -0.00006 -0.00024 2.09605 A21 2.15016 -0.00001 0.00009 -0.00003 0.00006 2.15022 A22 2.15269 -0.00001 0.00020 0.00001 0.00021 2.15290 A23 2.08882 0.00000 -0.00046 -0.00018 -0.00065 2.08818 A24 2.04167 0.00001 0.00026 0.00017 0.00043 2.04210 A25 1.93680 0.00001 -0.00097 -0.00032 -0.00129 1.93550 A26 1.91503 0.00000 0.00009 -0.00009 0.00000 1.91503 A27 1.91533 0.00000 0.00035 0.00014 0.00049 1.91582 A28 1.90216 0.00000 0.00023 0.00012 0.00035 1.90251 A29 1.94071 0.00000 0.00028 0.00019 0.00048 1.94119 A30 1.85181 0.00000 0.00008 -0.00004 0.00004 1.85185 D1 -2.16242 0.00001 -0.00417 -0.00251 -0.00668 -2.16910 D2 -0.14618 0.00001 -0.00380 -0.00244 -0.00623 -0.15241 D3 2.00183 0.00000 -0.00377 -0.00240 -0.00617 1.99566 D4 -0.15079 -0.00002 -0.00456 -0.00260 -0.00715 -0.15794 D5 1.86545 -0.00002 -0.00418 -0.00253 -0.00671 1.85874 D6 -2.26972 -0.00003 -0.00415 -0.00250 -0.00665 -2.27637 D7 1.97668 0.00000 -0.00446 -0.00251 -0.00696 1.96972 D8 -2.29026 -0.00001 -0.00408 -0.00244 -0.00652 -2.29678 D9 -0.14225 -0.00001 -0.00405 -0.00240 -0.00646 -0.14871 D10 -0.62509 0.00002 0.00053 0.00190 0.00242 -0.62267 D11 1.39301 0.00001 0.00064 0.00148 0.00212 1.39513 D12 -2.72699 0.00002 0.00133 0.00161 0.00294 -2.72405 D13 -2.62895 0.00001 0.00048 0.00193 0.00241 -2.62653 D14 -0.61084 0.00001 0.00059 0.00151 0.00211 -0.60874 D15 1.55234 0.00002 0.00129 0.00165 0.00293 1.55527 D16 1.52720 0.00001 0.00087 0.00184 0.00271 1.52991 D17 -2.73788 0.00001 0.00098 0.00142 0.00240 -2.73548 D18 -0.57470 0.00002 0.00167 0.00156 0.00323 -0.57147 D19 0.78149 0.00001 0.00443 0.00198 0.00641 0.78790 D20 -1.32163 0.00001 0.00472 0.00209 0.00681 -1.31482 D21 2.93331 0.00001 0.00437 0.00211 0.00648 2.93979 D22 -1.34112 0.00002 0.00475 0.00215 0.00691 -1.33421 D23 2.83896 0.00001 0.00504 0.00226 0.00730 2.84626 D24 0.81071 0.00002 0.00469 0.00228 0.00697 0.81768 D25 2.93372 0.00000 0.00436 0.00189 0.00624 2.93996 D26 0.83060 -0.00001 0.00464 0.00200 0.00664 0.83724 D27 -1.19764 0.00000 0.00430 0.00201 0.00631 -1.19133 D28 -2.45585 0.00000 0.00056 -0.00039 0.00016 -2.45568 D29 0.69796 0.00000 0.00060 -0.00019 0.00040 0.69837 D30 1.71588 -0.00007 0.00045 -0.00057 -0.00011 1.71577 D31 -1.41349 -0.00007 0.00049 -0.00037 0.00013 -1.41336 D32 -0.30672 0.00000 0.00122 -0.00034 0.00088 -0.30584 D33 2.84709 0.00000 0.00127 -0.00014 0.00112 2.84821 D34 3.12641 -0.00001 0.00034 0.00000 0.00034 3.12675 D35 -0.01965 -0.00001 -0.00014 -0.00024 -0.00039 -0.02004 D36 -0.00214 -0.00001 0.00038 0.00022 0.00060 -0.00154 D37 3.13498 -0.00001 -0.00010 -0.00003 -0.00013 3.13485 D38 -0.73488 -0.00001 -0.00232 -0.00057 -0.00289 -0.73777 D39 1.37584 -0.00001 -0.00268 -0.00080 -0.00348 1.37236 D40 -2.87205 -0.00001 -0.00228 -0.00066 -0.00295 -2.87499 D41 2.40252 -0.00002 -0.00278 -0.00080 -0.00358 2.39894 D42 -1.76995 -0.00001 -0.00313 -0.00104 -0.00417 -1.77411 D43 0.26535 -0.00002 -0.00274 -0.00090 -0.00363 0.26172 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012572 0.001800 NO RMS Displacement 0.003083 0.001200 NO Predicted change in Energy=-7.037007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286647 -0.754420 -0.135604 2 1 0 -2.046869 -1.095616 0.591496 3 1 0 -1.628945 -1.116614 -1.124615 4 6 0 -1.251205 0.785266 -0.162984 5 1 0 -1.416284 1.128279 -1.203422 6 1 0 -2.094417 1.187658 0.427941 7 6 0 0.057154 -1.430715 0.198785 8 1 0 0.153845 -1.529547 1.301823 9 1 0 0.060040 -2.462376 -0.200042 10 6 0 1.237739 -0.656517 -0.308601 11 1 0 2.058779 -1.233709 -0.720043 12 6 0 1.249193 0.678617 -0.227895 13 1 0 2.079166 1.289071 -0.565443 14 6 0 0.064952 1.397460 0.348561 15 1 0 0.104441 1.329148 1.456089 16 1 0 0.094676 2.476077 0.106524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105905 0.000000 3 H 1.107473 1.766392 0.000000 4 C 1.540337 2.177163 2.164387 0.000000 5 H 2.168317 2.926616 2.256320 1.107890 0.000000 6 H 2.177554 2.289618 2.817226 1.105495 1.767691 7 C 1.541101 2.166432 2.166328 2.598701 3.268892 8 H 2.177622 2.352872 3.039154 3.078666 3.975626 9 H 2.175966 2.633179 2.349166 3.502558 4.009876 10 C 2.532200 3.433895 3.015866 2.880066 3.321151 11 H 3.429747 4.312256 3.711697 3.916959 4.229504 12 C 2.914206 3.831883 3.508652 2.503512 2.873780 13 H 3.960974 4.904019 4.455343 3.392220 3.556830 14 C 2.586856 3.276314 3.370475 1.539067 2.162214 15 H 2.968143 3.354868 3.955555 2.180592 3.070172 16 H 3.521760 4.192661 4.170612 2.177814 2.411538 6 7 8 9 10 6 H 0.000000 7 C 3.396711 0.000000 8 H 3.633395 1.111670 0.000000 9 H 4.284716 1.106072 1.770471 0.000000 10 C 3.879013 1.500201 2.128491 2.158677 0.000000 11 H 4.942663 2.211235 2.793606 2.403119 1.084685 12 C 3.445137 2.460141 2.901002 3.358674 1.337620 13 H 4.291374 3.474163 3.890777 4.275949 2.135246 14 C 2.170989 2.832149 3.079607 3.898631 2.454814 15 H 2.431479 3.033133 2.863281 4.137680 2.888142 16 H 2.560363 3.908061 4.180582 4.948081 3.360367 11 12 13 14 15 11 H 0.000000 12 C 2.134158 0.000000 13 H 2.527595 1.084181 0.000000 14 C 3.469915 1.500488 2.214545 0.000000 15 H 3.888859 2.137627 2.826258 1.110336 0.000000 16 H 4.278251 2.162316 2.408054 1.105839 1.771121 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 0.933354 -1.108010 -0.132023 2 1 0 1.360188 -1.849374 0.568847 3 1 0 1.372443 -1.338968 -1.122151 4 6 0 -0.593157 -1.295525 -0.217112 5 1 0 -0.875759 -1.451202 -1.276980 6 1 0 -0.884996 -2.219566 0.314957 7 6 0 1.393595 0.299416 0.294968 8 1 0 1.442939 0.348560 1.404455 9 1 0 2.425406 0.474346 -0.063028 10 6 0 0.469961 1.380920 -0.182373 11 1 0 0.932323 2.298607 -0.529666 12 6 0 -0.854138 1.193519 -0.152881 13 1 0 -1.569487 1.943151 -0.471903 14 6 0 -1.408124 -0.112646 0.335479 15 1 0 -1.380663 -0.124696 1.445410 16 1 0 -2.471340 -0.226900 0.053704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203603 4.5908915 2.5800740 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 146.4688405813 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000052 -0.000064 -0.002290 Ang= -0.26 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) = -0.180018104913E-02 A.U. after 9 cycles NFock= 8 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 0.000076772 -0.000008851 -0.000037485 2 1 -0.000019115 0.000021897 0.000054133 3 1 -0.000026184 -0.000046150 0.000030570 4 6 -0.000006356 0.000037823 -0.000028459 5 1 0.000003350 -0.000003202 -0.000000078 6 1 -0.000001184 0.000000516 -0.000004172 7 6 -0.000014212 0.000140346 0.000138725 8 1 -0.000017674 -0.000081919 -0.000100932 9 1 0.000012680 -0.000066863 -0.000074871 10 6 -0.000014240 0.000024359 0.000022309 11 1 0.000013796 -0.000012731 0.000018244 12 6 0.000003204 -0.000002170 -0.000011543 13 1 -0.000003217 -0.000000251 0.000002729 14 6 -0.000019810 0.000016361 -0.000038363 15 1 0.000008236 -0.000004488 0.000023035 16 1 0.000003952 -0.000014679 0.000006158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140346 RMS 0.000043055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094402 RMS 0.000019611 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.28D-06 DEPred=-7.04D-07 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.4270D+00 9.2001D-02 Trust test= 1.82D+00 RLast= 3.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.01045 0.01279 0.01585 0.01985 Eigenvalues --- 0.02989 0.03267 0.03901 0.04486 0.04871 Eigenvalues --- 0.05474 0.05857 0.06391 0.08185 0.08584 Eigenvalues --- 0.09159 0.09338 0.10141 0.10611 0.11960 Eigenvalues --- 0.12666 0.16000 0.16109 0.19535 0.20594 Eigenvalues --- 0.21426 0.27903 0.28531 0.30184 0.31564 Eigenvalues --- 0.32545 0.32749 0.32884 0.32936 0.33072 Eigenvalues --- 0.33100 0.33367 0.35414 0.35482 0.40893 Eigenvalues --- 0.52603 0.65218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.40176240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82134 -0.66449 -0.30725 0.18273 -0.03233 Iteration 1 RMS(Cart)= 0.00372155 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08986 0.00004 0.00008 0.00003 0.00011 2.08997 R2 2.09282 0.00000 0.00007 -0.00001 0.00006 2.09288 R3 2.91082 0.00003 0.00004 0.00004 0.00008 2.91089 R4 2.91226 -0.00003 0.00003 -0.00002 0.00001 2.91227 R5 2.09361 0.00000 -0.00008 0.00001 -0.00008 2.09353 R6 2.08908 0.00000 -0.00014 -0.00004 -0.00018 2.08890 R7 2.90842 0.00000 -0.00005 -0.00008 -0.00014 2.90828 R8 2.10075 -0.00009 0.00005 -0.00005 0.00000 2.10076 R9 2.09017 0.00009 0.00007 0.00008 0.00015 2.09032 R10 2.83497 -0.00001 0.00014 -0.00004 0.00011 2.83508 R11 2.04976 0.00001 0.00002 -0.00003 -0.00001 2.04975 R12 2.52773 0.00000 0.00001 -0.00002 -0.00001 2.52772 R13 2.04880 0.00000 -0.00020 -0.00003 -0.00023 2.04857 R14 2.83551 0.00000 0.00016 -0.00004 0.00013 2.83564 R15 2.09823 0.00002 -0.00003 0.00002 -0.00001 2.09822 R16 2.08973 -0.00002 -0.00025 -0.00006 -0.00031 2.08942 A1 1.84811 0.00000 -0.00034 -0.00002 -0.00036 1.84775 A2 1.91335 -0.00001 0.00017 -0.00003 0.00015 1.91350 A3 1.89797 0.00000 0.00019 -0.00008 0.00011 1.89808 A4 1.89457 0.00001 -0.00041 0.00006 -0.00035 1.89422 A5 1.89627 -0.00001 0.00038 0.00003 0.00041 1.89668 A6 2.00694 0.00001 -0.00001 0.00004 0.00001 2.00695 A7 1.89942 0.00000 0.00007 0.00011 0.00018 1.89961 A8 1.91430 0.00001 0.00011 0.00007 0.00018 1.91448 A9 1.99475 -0.00002 -0.00091 -0.00026 -0.00118 1.99358 A10 1.85005 0.00000 0.00023 0.00003 0.00026 1.85032 A11 1.89273 0.00001 0.00012 -0.00004 0.00008 1.89282 A12 1.90691 0.00000 0.00047 0.00009 0.00056 1.90748 A13 1.90726 0.00001 0.00081 -0.00010 0.00071 1.90798 A14 1.91065 0.00000 0.00015 -0.00006 0.00009 1.91075 A15 1.96747 0.00000 0.00014 0.00029 0.00042 1.96789 A16 1.84900 -0.00002 -0.00071 -0.00011 -0.00083 1.84817 A17 1.88917 0.00001 -0.00079 0.00010 -0.00068 1.88849 A18 1.93621 -0.00001 0.00035 -0.00015 0.00020 1.93641 A19 2.03684 -0.00001 0.00009 -0.00009 0.00000 2.03683 A20 2.09605 0.00001 -0.00013 0.00010 -0.00004 2.09602 A21 2.15022 0.00000 0.00004 0.00000 0.00004 2.15026 A22 2.15290 0.00000 0.00017 0.00005 0.00022 2.15311 A23 2.08818 0.00000 -0.00050 -0.00007 -0.00057 2.08760 A24 2.04210 0.00000 0.00033 0.00002 0.00035 2.04246 A25 1.93550 0.00001 -0.00101 -0.00038 -0.00140 1.93411 A26 1.91503 0.00000 0.00000 0.00004 0.00004 1.91507 A27 1.91582 0.00000 0.00046 0.00014 0.00060 1.91642 A28 1.90251 -0.00001 0.00018 0.00012 0.00030 1.90281 A29 1.94119 0.00000 0.00040 0.00005 0.00046 1.94165 A30 1.85185 0.00000 0.00001 0.00005 0.00006 1.85192 D1 -2.16910 0.00000 -0.00525 -0.00337 -0.00862 -2.17772 D2 -0.15241 0.00000 -0.00488 -0.00323 -0.00810 -0.16052 D3 1.99566 0.00000 -0.00483 -0.00324 -0.00807 1.98759 D4 -0.15794 0.00000 -0.00580 -0.00337 -0.00917 -0.16711 D5 1.85874 0.00000 -0.00542 -0.00323 -0.00865 1.85010 D6 -2.27637 -0.00001 -0.00538 -0.00324 -0.00861 -2.28498 D7 1.96972 -0.00001 -0.00563 -0.00326 -0.00889 1.96083 D8 -2.29678 0.00000 -0.00526 -0.00312 -0.00838 -2.30515 D9 -0.14871 -0.00001 -0.00521 -0.00313 -0.00834 -0.15705 D10 -0.62267 0.00004 0.00209 0.00272 0.00481 -0.61785 D11 1.39513 0.00003 0.00177 0.00250 0.00428 1.39941 D12 -2.72405 0.00002 0.00243 0.00247 0.00490 -2.71914 D13 -2.62653 0.00005 0.00220 0.00277 0.00497 -2.62157 D14 -0.60874 0.00003 0.00188 0.00255 0.00443 -0.60431 D15 1.55527 0.00003 0.00254 0.00252 0.00506 1.56033 D16 1.52991 0.00004 0.00245 0.00265 0.00510 1.53501 D17 -2.73548 0.00002 0.00214 0.00243 0.00456 -2.73091 D18 -0.57147 0.00002 0.00280 0.00239 0.00519 -0.56628 D19 0.78790 0.00000 0.00508 0.00218 0.00727 0.79516 D20 -1.31482 0.00000 0.00551 0.00225 0.00776 -1.30706 D21 2.93979 0.00000 0.00523 0.00209 0.00731 2.94710 D22 -1.33421 0.00000 0.00552 0.00223 0.00776 -1.32645 D23 2.84626 0.00000 0.00594 0.00231 0.00825 2.85451 D24 0.81768 0.00000 0.00567 0.00214 0.00780 0.82549 D25 2.93996 0.00000 0.00494 0.00216 0.00710 2.94706 D26 0.83724 0.00000 0.00536 0.00223 0.00759 0.84484 D27 -1.19133 0.00000 0.00508 0.00207 0.00715 -1.18418 D28 -2.45568 -0.00001 -0.00020 -0.00070 -0.00089 -2.45658 D29 0.69837 -0.00001 0.00002 -0.00057 -0.00056 0.69781 D30 1.71577 -0.00003 -0.00077 -0.00083 -0.00159 1.71418 D31 -1.41336 -0.00003 -0.00055 -0.00071 -0.00126 -1.41462 D32 -0.30584 -0.00001 0.00036 -0.00067 -0.00031 -0.30615 D33 2.84821 -0.00001 0.00058 -0.00055 0.00002 2.84823 D34 3.12675 0.00000 0.00046 -0.00009 0.00037 3.12713 D35 -0.02004 0.00000 -0.00011 -0.00036 -0.00048 -0.02052 D36 -0.00154 0.00000 0.00069 0.00004 0.00073 -0.00081 D37 3.13485 -0.00001 0.00011 -0.00024 -0.00012 3.13473 D38 -0.73777 0.00001 -0.00237 -0.00035 -0.00272 -0.74049 D39 1.37236 0.00000 -0.00289 -0.00046 -0.00335 1.36901 D40 -2.87499 0.00000 -0.00253 -0.00030 -0.00283 -2.87782 D41 2.39894 0.00000 -0.00291 -0.00061 -0.00352 2.39542 D42 -1.77411 0.00000 -0.00343 -0.00072 -0.00415 -1.77827 D43 0.26172 0.00000 -0.00307 -0.00056 -0.00363 0.25809 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.015200 0.001800 NO RMS Displacement 0.003723 0.001200 NO Predicted change in Energy=-8.136424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287055 -0.754049 -0.133356 2 1 0 -2.045053 -1.092492 0.597431 3 1 0 -1.633656 -1.118670 -1.120012 4 6 0 -1.250405 0.785554 -0.165672 5 1 0 -1.409852 1.125395 -1.207984 6 1 0 -2.095940 1.190636 0.419897 7 6 0 0.057405 -1.430475 0.198137 8 1 0 0.156467 -1.531099 1.300805 9 1 0 0.059823 -2.461878 -0.201578 10 6 0 1.237496 -0.655669 -0.309643 11 1 0 2.058323 -1.232421 -0.722115 12 6 0 1.248877 0.679381 -0.227652 13 1 0 2.078114 1.290400 -0.565593 14 6 0 0.064395 1.396847 0.350202 15 1 0 0.102257 1.324423 1.457520 16 1 0 0.094422 2.476181 0.112184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105963 0.000000 3 H 1.107507 1.766223 0.000000 4 C 1.540379 2.177349 2.164190 0.000000 5 H 2.168460 2.929510 2.256913 1.107849 0.000000 6 H 2.177655 2.290585 2.813880 1.105401 1.767759 7 C 1.541107 2.166563 2.166662 2.598751 3.265346 8 H 2.178159 2.352403 3.038913 3.081676 3.975467 9 H 2.176101 2.635173 2.348531 3.501972 4.005163 10 C 2.532611 3.433472 3.019037 2.878803 3.314764 11 H 3.430311 4.312595 3.715100 3.915295 4.221800 12 C 2.914544 3.830179 3.512590 2.502304 2.868591 13 H 3.961183 4.902174 4.459623 3.390258 3.550464 14 C 2.585846 3.272262 3.372348 1.538995 2.162183 15 H 2.963295 3.345470 3.952944 2.180556 3.070993 16 H 3.521812 4.189063 4.174628 2.178069 2.414603 6 7 8 9 10 6 H 0.000000 7 C 3.399454 0.000000 8 H 3.641040 1.111672 0.000000 9 H 4.286538 1.106152 1.769984 0.000000 10 C 3.879803 1.500260 2.128037 2.158931 0.000000 11 H 4.943005 2.211281 2.792574 2.403441 1.084680 12 C 3.445069 2.460161 2.900993 3.358875 1.337614 13 H 4.289973 3.474149 3.890633 4.276167 2.135260 14 C 2.171273 2.831416 3.079771 3.897979 2.454462 15 H 2.434467 3.029442 2.860333 4.134064 2.886590 16 H 2.558320 3.907777 4.180306 4.948139 3.360513 11 12 13 14 15 11 H 0.000000 12 C 2.134170 0.000000 13 H 2.527749 1.084059 0.000000 14 C 3.469677 1.500556 2.214740 0.000000 15 H 3.887731 2.137901 2.828101 1.110329 0.000000 16 H 4.278632 2.162579 2.408421 1.105675 1.771027 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 0.938176 -1.104252 -0.130018 2 1 0 1.365276 -1.842181 0.574397 3 1 0 1.381177 -1.337108 -1.117996 4 6 0 -0.587430 -1.297200 -0.219823 5 1 0 -0.867104 -1.447886 -1.281146 6 1 0 -0.877156 -2.225019 0.306599 7 6 0 1.392196 0.306024 0.294244 8 1 0 1.442862 0.357884 1.403549 9 1 0 2.423007 0.485224 -0.064765 10 6 0 0.463100 1.382831 -0.183301 11 1 0 0.920885 2.302429 -0.531589 12 6 0 -0.860078 1.189292 -0.152403 13 1 0 -1.579289 1.934923 -0.471704 14 6 0 -1.406725 -0.119541 0.337293 15 1 0 -1.374770 -0.132581 1.447086 16 1 0 -2.470322 -0.238610 0.059621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6214055 4.5909435 2.5811373 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 146.4757888000 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000042 -0.000082 -0.002299 Ang= -0.26 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) = -0.180148488147E-02 A.U. after 9 cycles NFock= 8 Conv=0.68D-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 -0.000008960 -0.000016594 -0.000032822 2 1 0.000021233 0.000042291 0.000059710 3 1 0.000004483 -0.000066477 0.000046758 4 6 0.000015895 -0.000026578 -0.000003061 5 1 -0.000009405 0.000012689 -0.000013836 6 1 -0.000017075 0.000010648 0.000009416 7 6 0.000054149 0.000068678 0.000113764 8 1 -0.000093612 -0.000046298 -0.000079672 9 1 0.000014419 -0.000014429 -0.000111216 10 6 -0.000015975 -0.000025515 0.000007115 11 1 0.000008639 -0.000015650 0.000009596 12 6 -0.000023775 0.000010842 0.000009029 13 1 0.000036524 0.000026287 0.000012055 14 6 -0.000000221 -0.000000305 -0.000025390 15 1 0.000012387 0.000010731 0.000023557 16 1 0.000001293 0.000029680 -0.000025005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113764 RMS 0.000039178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083178 RMS 0.000024384 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 3 4 5 6 7 8 9 10 DE= -1.30D-06 DEPred=-8.14D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 1.4270D+00 1.1480D-01 Trust test= 1.60D+00 RLast= 3.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00787 0.01367 0.01563 0.01963 Eigenvalues --- 0.02914 0.03159 0.03786 0.04500 0.04907 Eigenvalues --- 0.05511 0.05869 0.06570 0.08333 0.08617 Eigenvalues --- 0.09152 0.09332 0.10148 0.11329 0.12480 Eigenvalues --- 0.14038 0.15998 0.16247 0.19730 0.20543 Eigenvalues --- 0.21706 0.27402 0.28052 0.29018 0.31315 Eigenvalues --- 0.32167 0.32625 0.32855 0.32900 0.33055 Eigenvalues --- 0.33106 0.33723 0.35444 0.35937 0.40402 Eigenvalues --- 0.53648 0.66190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.00198782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78115 -0.24675 -0.64860 0.03480 0.07940 Iteration 1 RMS(Cart)= 0.00586357 RMS(Int)= 0.00002035 Iteration 2 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08997 0.00001 0.00020 0.00002 0.00022 2.09019 R2 2.09288 -0.00002 0.00008 -0.00003 0.00005 2.09293 R3 2.91089 0.00003 0.00004 -0.00003 0.00001 2.91090 R4 2.91227 -0.00004 -0.00003 0.00004 0.00001 2.91228 R5 2.09353 0.00002 -0.00012 0.00002 -0.00010 2.09343 R6 2.08890 0.00002 -0.00020 -0.00003 -0.00023 2.08867 R7 2.90828 0.00003 -0.00018 -0.00002 -0.00021 2.90807 R8 2.10076 -0.00008 -0.00017 -0.00002 -0.00018 2.10057 R9 2.09032 0.00005 0.00034 0.00006 0.00040 2.09073 R10 2.83508 -0.00001 0.00020 -0.00003 0.00017 2.83526 R11 2.04975 0.00001 0.00004 0.00000 0.00003 2.04978 R12 2.52772 0.00005 -0.00005 0.00002 -0.00002 2.52770 R13 2.04857 0.00004 -0.00027 -0.00002 -0.00029 2.04829 R14 2.83564 0.00001 0.00019 0.00002 0.00022 2.83586 R15 2.09822 0.00002 0.00004 -0.00001 0.00003 2.09825 R16 2.08942 0.00003 -0.00037 -0.00005 -0.00042 2.08901 A1 1.84775 0.00001 -0.00051 -0.00003 -0.00054 1.84721 A2 1.91350 0.00000 0.00010 -0.00004 0.00007 1.91357 A3 1.89808 -0.00001 0.00022 -0.00011 0.00012 1.89820 A4 1.89422 0.00002 -0.00047 -0.00003 -0.00049 1.89373 A5 1.89668 -0.00003 0.00043 0.00011 0.00055 1.89723 A6 2.00695 0.00001 0.00016 0.00010 0.00023 2.00718 A7 1.89961 0.00000 0.00011 0.00011 0.00023 1.89983 A8 1.91448 0.00001 0.00014 0.00004 0.00019 1.91467 A9 1.99358 0.00000 -0.00126 -0.00037 -0.00166 1.99191 A10 1.85032 0.00000 0.00032 0.00004 0.00036 1.85068 A11 1.89282 0.00000 0.00018 -0.00001 0.00019 1.89300 A12 1.90748 0.00000 0.00062 0.00021 0.00084 1.90832 A13 1.90798 -0.00006 0.00118 -0.00015 0.00103 1.90900 A14 1.91075 -0.00001 0.00001 -0.00007 -0.00005 1.91070 A15 1.96789 0.00003 0.00041 0.00054 0.00094 1.96883 A16 1.84817 0.00002 -0.00114 -0.00012 -0.00126 1.84692 A17 1.88849 0.00004 -0.00078 -0.00007 -0.00085 1.88764 A18 1.93641 -0.00002 0.00022 -0.00017 0.00006 1.93647 A19 2.03683 -0.00001 -0.00001 -0.00016 -0.00016 2.03667 A20 2.09602 0.00000 0.00000 0.00021 0.00020 2.09622 A21 2.15026 0.00001 0.00000 -0.00005 -0.00005 2.15021 A22 2.15311 0.00001 0.00019 0.00004 0.00023 2.15334 A23 2.08760 -0.00001 -0.00059 -0.00009 -0.00068 2.08692 A24 2.04246 0.00000 0.00039 0.00004 0.00044 2.04290 A25 1.93411 0.00001 -0.00132 -0.00059 -0.00193 1.93218 A26 1.91507 0.00000 0.00000 0.00008 0.00008 1.91516 A27 1.91642 0.00001 0.00065 0.00020 0.00085 1.91727 A28 1.90281 -0.00001 0.00020 0.00019 0.00039 1.90320 A29 1.94165 0.00000 0.00051 0.00010 0.00062 1.94227 A30 1.85192 0.00000 0.00002 0.00005 0.00007 1.85199 D1 -2.17772 -0.00001 -0.00826 -0.00554 -0.01381 -2.19153 D2 -0.16052 -0.00001 -0.00774 -0.00541 -0.01315 -0.17366 D3 1.98759 -0.00001 -0.00773 -0.00536 -0.01309 1.97450 D4 -0.16711 0.00001 -0.00907 -0.00561 -0.01469 -0.18180 D5 1.85010 0.00001 -0.00855 -0.00548 -0.01403 1.83607 D6 -2.28498 0.00001 -0.00854 -0.00544 -0.01397 -2.29896 D7 1.96083 0.00000 -0.00875 -0.00544 -0.01419 1.94663 D8 -2.30515 -0.00001 -0.00823 -0.00530 -0.01353 -2.31869 D9 -0.15705 -0.00001 -0.00822 -0.00526 -0.01348 -0.17053 D10 -0.61785 0.00005 0.00497 0.00445 0.00941 -0.60844 D11 1.39941 0.00004 0.00427 0.00418 0.00845 1.40786 D12 -2.71914 0.00002 0.00486 0.00429 0.00916 -2.70998 D13 -2.62157 0.00006 0.00522 0.00448 0.00970 -2.61187 D14 -0.60431 0.00005 0.00453 0.00421 0.00874 -0.59557 D15 1.56033 0.00003 0.00512 0.00433 0.00945 1.56977 D16 1.53501 0.00005 0.00539 0.00438 0.00977 1.54478 D17 -2.73091 0.00004 0.00470 0.00411 0.00880 -2.72211 D18 -0.56628 0.00002 0.00529 0.00422 0.00951 -0.55677 D19 0.79516 -0.00002 0.00715 0.00345 0.01059 0.80576 D20 -1.30706 -0.00001 0.00775 0.00353 0.01128 -1.29578 D21 2.94710 -0.00001 0.00735 0.00331 0.01065 2.95776 D22 -1.32645 -0.00001 0.00771 0.00356 0.01128 -1.31518 D23 2.85451 0.00000 0.00831 0.00365 0.01196 2.86647 D24 0.82549 -0.00001 0.00791 0.00342 0.01134 0.83682 D25 2.94706 -0.00001 0.00690 0.00340 0.01030 2.95736 D26 0.84484 0.00000 0.00750 0.00349 0.01099 0.85583 D27 -1.18418 0.00000 0.00710 0.00326 0.01036 -1.17382 D28 -2.45658 -0.00002 -0.00135 -0.00136 -0.00271 -2.45929 D29 0.69781 -0.00002 -0.00091 -0.00117 -0.00208 0.69573 D30 1.71418 0.00001 -0.00256 -0.00146 -0.00402 1.71016 D31 -1.41462 0.00001 -0.00212 -0.00127 -0.00339 -1.41801 D32 -0.30615 -0.00002 -0.00086 -0.00118 -0.00204 -0.30820 D33 2.84823 -0.00003 -0.00042 -0.00099 -0.00141 2.84682 D34 3.12713 0.00001 0.00053 -0.00019 0.00034 3.12747 D35 -0.02052 0.00001 -0.00018 -0.00063 -0.00082 -0.02134 D36 -0.00081 0.00000 0.00100 0.00001 0.00101 0.00021 D37 3.13473 0.00000 0.00029 -0.00043 -0.00014 3.13459 D38 -0.74049 0.00002 -0.00284 -0.00034 -0.00317 -0.74366 D39 1.36901 0.00002 -0.00354 -0.00048 -0.00402 1.36498 D40 -2.87782 0.00001 -0.00309 -0.00024 -0.00333 -2.88115 D41 2.39542 0.00002 -0.00350 -0.00075 -0.00425 2.39117 D42 -1.77827 0.00002 -0.00421 -0.00090 -0.00511 -1.78337 D43 0.25809 0.00001 -0.00376 -0.00066 -0.00442 0.25368 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.023349 0.001800 NO RMS Displacement 0.005866 0.001200 NO Predicted change in Energy=-1.302210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287747 -0.753426 -0.129481 2 1 0 -2.041757 -1.087233 0.607712 3 1 0 -1.641828 -1.122008 -1.112030 4 6 0 -1.249209 0.785949 -0.169805 5 1 0 -1.400288 1.120549 -1.214998 6 1 0 -2.098221 1.195204 0.407541 7 6 0 0.057780 -1.430365 0.196616 8 1 0 0.160367 -1.535317 1.298460 9 1 0 0.059369 -2.460879 -0.205976 10 6 0 1.237292 -0.654307 -0.310871 11 1 0 2.058154 -1.230309 -0.724361 12 6 0 1.248560 0.680603 -0.226826 13 1 0 2.077073 1.292397 -0.564656 14 6 0 0.063459 1.396240 0.352321 15 1 0 0.098713 1.318487 1.459381 16 1 0 0.093902 2.476480 0.119544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106079 0.000000 3 H 1.107533 1.765974 0.000000 4 C 1.540384 2.177493 2.163847 0.000000 5 H 2.168593 2.933949 2.257876 1.107795 0.000000 6 H 2.177709 2.291894 2.808355 1.105278 1.767857 7 C 1.541113 2.166748 2.167096 2.598948 3.259721 8 H 2.178854 2.351013 3.037959 3.087229 3.975769 9 H 2.176229 2.638887 2.346824 3.500797 3.996918 10 C 2.533486 3.432693 3.024885 2.876964 3.305206 11 H 3.431670 4.313255 3.721813 3.912989 4.210473 12 C 2.915265 3.827256 3.519564 2.500640 2.861194 13 H 3.961917 4.899168 4.467572 3.387706 3.541825 14 C 2.584367 3.265701 3.375485 1.538886 2.162187 15 H 2.956277 3.330832 3.949386 2.180536 3.072212 16 H 3.521826 4.183229 4.180748 2.178433 2.419123 6 7 8 9 10 6 H 0.000000 7 C 3.403886 0.000000 8 H 3.653861 1.111575 0.000000 9 H 4.289352 1.106365 1.769235 0.000000 10 C 3.881037 1.500353 2.127414 2.159215 0.000000 11 H 4.943659 2.211271 2.790418 2.403783 1.084697 12 C 3.445022 2.460375 2.901890 3.359096 1.337601 13 H 4.288087 3.474264 3.891135 4.276314 2.135251 14 C 2.171710 2.830896 3.081980 3.897318 2.454068 15 H 2.438869 3.025300 2.859003 4.130203 2.884800 16 H 2.555389 3.907772 4.181958 4.948199 3.360718 11 12 13 14 15 11 H 0.000000 12 C 2.134144 0.000000 13 H 2.527826 1.083907 0.000000 14 C 3.469411 1.500670 2.215011 0.000000 15 H 3.886451 2.138303 2.830427 1.110347 0.000000 16 H 4.279106 2.162956 2.408973 1.105454 1.770913 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 0.945664 -1.098437 -0.126471 2 1 0 1.372705 -1.830551 0.584202 3 1 0 1.395114 -1.335013 -1.110674 4 6 0 -0.578383 -1.299846 -0.223933 5 1 0 -0.853230 -1.443156 -1.287480 6 1 0 -0.864753 -2.233384 0.293888 7 6 0 1.390240 0.316409 0.292567 8 1 0 1.444459 0.372701 1.401391 9 1 0 2.419035 0.502160 -0.069539 10 6 0 0.452298 1.385869 -0.184483 11 1 0 0.902776 2.308705 -0.533782 12 6 0 -0.869375 1.182744 -0.151338 13 1 0 -1.594562 1.922450 -0.470387 14 6 0 -1.404779 -0.130385 0.339627 15 1 0 -1.366866 -0.145047 1.449229 16 1 0 -2.468668 -0.256987 0.067334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6227787 4.5907460 2.5821905 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 146.4827412740 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000048 -0.000122 -0.003599 Ang= -0.41 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) = -0.180332135949E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 -0.000141890 -0.000042776 -0.000005567 2 1 0.000087540 0.000067388 0.000060131 3 1 0.000041818 -0.000096192 0.000057620 4 6 0.000059475 -0.000101426 0.000031218 5 1 -0.000020490 0.000041647 -0.000033073 6 1 -0.000035850 0.000029787 0.000026948 7 6 0.000153405 -0.000066567 0.000010428 8 1 -0.000186858 0.000012864 -0.000008217 9 1 0.000019710 0.000089725 -0.000146149 10 6 -0.000029397 -0.000094627 -0.000000843 11 1 -0.000002617 -0.000017261 -0.000002743 12 6 -0.000078606 0.000032023 0.000043053 13 1 0.000085125 0.000061225 0.000025236 14 6 0.000033875 -0.000033570 0.000000011 15 1 0.000016445 0.000030922 0.000010525 16 1 -0.000001686 0.000086838 -0.000068575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186858 RMS 0.000066580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157114 RMS 0.000043279 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.84D-06 DEPred=-1.30D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 1.4270D+00 1.8311D-01 Trust test= 1.41D+00 RLast= 6.10D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00610 0.01414 0.01556 0.01898 Eigenvalues --- 0.02864 0.03145 0.03750 0.04511 0.04926 Eigenvalues --- 0.05517 0.05872 0.06763 0.08332 0.08660 Eigenvalues --- 0.09147 0.09337 0.10160 0.11275 0.12468 Eigenvalues --- 0.15191 0.15999 0.16341 0.20196 0.20639 Eigenvalues --- 0.22387 0.27984 0.28308 0.28871 0.31304 Eigenvalues --- 0.32293 0.32672 0.32852 0.32905 0.33056 Eigenvalues --- 0.33116 0.34521 0.35449 0.38543 0.40259 Eigenvalues --- 0.54778 0.66977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.14347783D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.76642 7.82780 -4.03990 -2.26164 1.24016 Iteration 1 RMS(Cart)= 0.00449034 RMS(Int)= 0.00002477 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09019 -0.00004 0.00031 0.00007 0.00037 2.09056 R2 2.09293 -0.00003 0.00020 -0.00018 0.00001 2.09295 R3 2.91090 0.00004 0.00027 -0.00019 0.00005 2.91096 R4 2.91228 -0.00006 -0.00026 0.00018 -0.00009 2.91219 R5 2.09343 0.00005 -0.00018 0.00004 -0.00014 2.09329 R6 2.08867 0.00005 -0.00025 0.00000 -0.00024 2.08843 R7 2.90807 0.00005 -0.00020 0.00003 -0.00019 2.90788 R8 2.10057 -0.00003 -0.00042 -0.00023 -0.00064 2.09993 R9 2.09073 -0.00003 0.00064 0.00010 0.00075 2.09147 R10 2.83526 -0.00003 0.00042 -0.00020 0.00023 2.83549 R11 2.04978 0.00001 0.00004 -0.00001 0.00003 2.04981 R12 2.52770 0.00011 -0.00010 0.00008 0.00000 2.52770 R13 2.04829 0.00009 -0.00030 -0.00001 -0.00031 2.04798 R14 2.83586 -0.00001 0.00030 -0.00005 0.00026 2.83611 R15 2.09825 0.00001 0.00020 -0.00004 0.00016 2.09841 R16 2.08901 0.00010 -0.00042 -0.00006 -0.00047 2.08853 A1 1.84721 0.00002 -0.00058 -0.00005 -0.00065 1.84656 A2 1.91357 0.00002 0.00009 -0.00009 0.00003 1.91360 A3 1.89820 -0.00001 0.00034 -0.00012 0.00025 1.89846 A4 1.89373 0.00005 -0.00024 -0.00020 -0.00042 1.89331 A5 1.89723 -0.00005 0.00012 0.00027 0.00042 1.89765 A6 2.00718 -0.00002 0.00020 0.00018 0.00027 2.00745 A7 1.89983 -0.00001 -0.00003 0.00011 0.00010 1.89994 A8 1.91467 0.00001 0.00013 0.00003 0.00019 1.91487 A9 1.99191 0.00003 -0.00090 -0.00060 -0.00161 1.99030 A10 1.85068 0.00000 0.00034 0.00005 0.00037 1.85104 A11 1.89300 -0.00001 0.00021 0.00007 0.00030 1.89331 A12 1.90832 -0.00002 0.00034 0.00040 0.00077 1.90910 A13 1.90900 -0.00016 0.00160 -0.00005 0.00156 1.91056 A14 1.91070 -0.00002 -0.00006 -0.00013 -0.00018 1.91052 A15 1.96883 0.00006 -0.00025 0.00079 0.00049 1.96932 A16 1.84692 0.00007 -0.00141 -0.00010 -0.00152 1.84540 A17 1.88764 0.00008 -0.00027 -0.00022 -0.00049 1.88715 A18 1.93647 -0.00004 0.00036 -0.00034 0.00004 1.93651 A19 2.03667 -0.00001 0.00022 -0.00033 -0.00010 2.03657 A20 2.09622 -0.00001 -0.00031 0.00038 0.00004 2.09626 A21 2.15021 0.00002 0.00009 -0.00005 0.00005 2.15026 A22 2.15334 0.00002 0.00016 0.00008 0.00025 2.15360 A23 2.08692 -0.00001 -0.00054 -0.00012 -0.00068 2.08625 A24 2.04290 -0.00001 0.00038 0.00003 0.00042 2.04332 A25 1.93218 0.00001 -0.00055 -0.00096 -0.00157 1.93061 A26 1.91516 -0.00001 -0.00023 0.00021 -0.00001 1.91515 A27 1.91727 0.00001 0.00054 0.00032 0.00088 1.91815 A28 1.90320 -0.00002 -0.00014 0.00026 0.00013 1.90333 A29 1.94227 0.00000 0.00046 0.00013 0.00062 1.94289 A30 1.85199 0.00001 -0.00007 0.00009 0.00001 1.85200 D1 -2.19153 -0.00003 -0.00130 -0.00868 -0.01000 -2.20153 D2 -0.17366 -0.00003 -0.00084 -0.00855 -0.00939 -0.18306 D3 1.97450 -0.00002 -0.00095 -0.00844 -0.00938 1.96511 D4 -0.18180 0.00003 -0.00208 -0.00889 -0.01098 -0.19277 D5 1.83607 0.00003 -0.00162 -0.00876 -0.01037 1.82570 D6 -2.29896 0.00004 -0.00173 -0.00865 -0.01036 -2.30932 D7 1.94663 -0.00001 -0.00197 -0.00858 -0.01056 1.93608 D8 -2.31869 -0.00001 -0.00151 -0.00845 -0.00995 -2.32864 D9 -0.17053 0.00000 -0.00161 -0.00834 -0.00994 -0.18047 D10 -0.60844 0.00007 -0.00009 0.00704 0.00695 -0.60149 D11 1.40786 0.00006 -0.00092 0.00682 0.00590 1.41376 D12 -2.70998 0.00003 -0.00068 0.00683 0.00617 -2.70381 D13 -2.61187 0.00008 0.00035 0.00701 0.00735 -2.60451 D14 -0.59557 0.00007 -0.00048 0.00679 0.00631 -0.58926 D15 1.56977 0.00004 -0.00024 0.00681 0.00657 1.57635 D16 1.54478 0.00007 0.00043 0.00695 0.00739 1.55217 D17 -2.72211 0.00005 -0.00040 0.00673 0.00634 -2.71577 D18 -0.55677 0.00003 -0.00015 0.00675 0.00661 -0.55016 D19 0.80576 -0.00003 0.00305 0.00539 0.00843 0.81418 D20 -1.29578 -0.00002 0.00373 0.00554 0.00927 -1.28651 D21 2.95776 -0.00002 0.00364 0.00513 0.00875 2.96651 D22 -1.31518 -0.00003 0.00354 0.00561 0.00914 -1.30604 D23 2.86647 -0.00001 0.00422 0.00575 0.00999 2.87646 D24 0.83682 -0.00002 0.00412 0.00534 0.00947 0.84629 D25 2.95736 -0.00001 0.00284 0.00530 0.00813 2.96549 D26 0.85583 0.00001 0.00352 0.00545 0.00897 0.86479 D27 -1.17382 0.00000 0.00343 0.00504 0.00845 -1.16537 D28 -2.45929 -0.00002 0.00024 -0.00198 -0.00174 -2.46103 D29 0.69573 -0.00004 0.00057 -0.00188 -0.00132 0.69441 D30 1.71016 0.00008 -0.00142 -0.00226 -0.00368 1.70648 D31 -1.41801 0.00007 -0.00109 -0.00217 -0.00325 -1.42127 D32 -0.30820 -0.00003 0.00025 -0.00183 -0.00159 -0.30979 D33 2.84682 -0.00005 0.00058 -0.00174 -0.00117 2.84566 D34 3.12747 0.00002 0.00108 -0.00045 0.00063 3.12810 D35 -0.02134 0.00002 0.00083 -0.00107 -0.00024 -0.02158 D36 0.00021 0.00000 0.00143 -0.00035 0.00108 0.00129 D37 3.13459 0.00001 0.00119 -0.00097 0.00021 3.13480 D38 -0.74366 0.00005 -0.00280 -0.00043 -0.00322 -0.74688 D39 1.36498 0.00003 -0.00352 -0.00060 -0.00413 1.36086 D40 -2.88115 0.00003 -0.00343 -0.00025 -0.00367 -2.88483 D41 2.39117 0.00005 -0.00303 -0.00101 -0.00403 2.38713 D42 -1.78337 0.00004 -0.00375 -0.00118 -0.00494 -1.78832 D43 0.25368 0.00003 -0.00365 -0.00084 -0.00449 0.24918 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.018188 0.001800 NO RMS Displacement 0.004492 0.001200 NO Predicted change in Energy=-1.228699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288102 -0.752778 -0.126588 2 1 0 -2.039569 -1.083119 0.615047 3 1 0 -1.647474 -1.124384 -1.106079 4 6 0 -1.248338 0.786420 -0.173059 5 1 0 -1.392944 1.116867 -1.220411 6 1 0 -2.100001 1.198745 0.397917 7 6 0 0.058056 -1.430063 0.195931 8 1 0 0.163656 -1.538596 1.296800 9 1 0 0.058891 -2.460223 -0.208651 10 6 0 1.237116 -0.653223 -0.311776 11 1 0 2.057932 -1.228795 -0.726003 12 6 0 1.248202 0.681616 -0.226570 13 1 0 2.075855 1.294024 -0.564867 14 6 0 0.062701 1.395722 0.353998 15 1 0 0.096104 1.313131 1.460850 16 1 0 0.093533 2.476720 0.126032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106277 0.000000 3 H 1.107539 1.765705 0.000000 4 C 1.540413 2.177690 2.163565 0.000000 5 H 2.168643 2.937170 2.258554 1.107724 0.000000 6 H 2.177780 2.292968 2.804231 1.105149 1.767941 7 C 1.541063 2.167039 2.167373 2.599157 3.255499 8 H 2.179712 2.350839 3.037366 3.091911 3.976284 9 H 2.176349 2.641670 2.345533 3.500115 3.990871 10 C 2.533956 3.432269 3.028823 2.875639 3.297886 11 H 3.432468 4.313832 3.726311 3.911299 4.201799 12 C 2.915531 3.825186 3.524218 2.499312 2.855313 13 H 3.962032 4.896909 4.472671 3.385474 3.534641 14 C 2.582961 3.260727 3.377493 1.538785 2.162273 15 H 2.950249 3.319412 3.945969 2.180506 3.073262 16 H 3.521702 4.178721 4.185350 2.178803 2.423163 6 7 8 9 10 6 H 0.000000 7 C 3.407145 0.000000 8 H 3.664037 1.111235 0.000000 9 H 4.291478 1.106760 1.768263 0.000000 10 C 3.881984 1.500476 2.126904 2.159652 0.000000 11 H 4.944143 2.211329 2.788547 2.404212 1.084715 12 C 3.444977 2.460517 2.902799 3.359455 1.337602 13 H 4.286467 3.474330 3.891792 4.276611 2.135253 14 C 2.172097 2.830206 3.083714 3.896781 2.453708 15 H 2.442496 3.021023 2.857241 4.126356 2.882821 16 H 2.553180 3.907569 4.183106 4.948395 3.360952 11 12 13 14 15 11 H 0.000000 12 C 2.134190 0.000000 13 H 2.528023 1.083742 0.000000 14 C 3.469214 1.500806 2.215276 0.000000 15 H 3.884905 2.138580 2.832544 1.110432 0.000000 16 H 4.279681 2.163328 2.409505 1.105203 1.770786 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 0.948081 -1.096512 -0.123976 2 1 0 1.373227 -1.825894 0.590937 3 1 0 1.401609 -1.336747 -1.105425 4 6 0 -0.575316 -1.300229 -0.227104 5 1 0 -0.846972 -1.436976 -1.292259 6 1 0 -0.861567 -2.237292 0.284097 7 6 0 1.389498 0.320303 0.291551 8 1 0 1.446954 0.380220 1.399681 9 1 0 2.417545 0.508029 -0.072857 10 6 0 0.448000 1.386848 -0.185410 11 1 0 0.895626 2.310794 -0.535498 12 6 0 -0.873074 1.180108 -0.150768 13 1 0 -1.600691 1.917069 -0.470079 14 6 0 -1.403451 -0.134662 0.341673 15 1 0 -1.360117 -0.150374 1.451147 16 1 0 -2.468040 -0.263964 0.074453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6236240 4.5909875 2.5832731 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 146.4893481228 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000039 -0.000136 -0.001319 Ang= -0.15 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) = -0.180253606223E-02 A.U. after 9 cycles NFock= 8 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 -0.000326967 -0.000082827 0.000067887 2 1 0.000185895 0.000102845 0.000039995 3 1 0.000075579 -0.000123358 0.000052909 4 6 0.000121523 -0.000199733 0.000071443 5 1 -0.000028882 0.000080536 -0.000054507 6 1 -0.000055770 0.000052343 0.000046201 7 6 0.000268662 -0.000280645 -0.000238231 8 1 -0.000284123 0.000093688 0.000161893 9 1 0.000030513 0.000263495 -0.000160225 10 6 -0.000048883 -0.000155950 0.000001102 11 1 -0.000019196 -0.000010906 -0.000014347 12 6 -0.000149231 0.000032606 0.000084120 13 1 0.000137877 0.000099070 0.000035506 14 6 0.000085919 -0.000082190 0.000050092 15 1 0.000013888 0.000055761 -0.000023659 16 1 -0.000006805 0.000155267 -0.000120178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326967 RMS 0.000131761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274951 RMS 0.000073882 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 3 4 5 6 7 8 9 10 11 12 DE= 7.85D-07 DEPred=-1.23D-06 R=-6.39D-01 Trust test=-6.39D-01 RLast= 4.68D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00455 0.01197 0.01534 0.01797 Eigenvalues --- 0.02861 0.03160 0.03748 0.04513 0.04908 Eigenvalues --- 0.05488 0.05863 0.06382 0.08155 0.08569 Eigenvalues --- 0.09131 0.09348 0.10163 0.10811 0.12318 Eigenvalues --- 0.13201 0.15998 0.16123 0.19839 0.20513 Eigenvalues --- 0.21606 0.27949 0.28264 0.28912 0.31177 Eigenvalues --- 0.32158 0.32670 0.32849 0.32890 0.33041 Eigenvalues --- 0.33085 0.33451 0.35365 0.35699 0.40227 Eigenvalues --- 0.53198 0.64953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.36117270D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.05479 -6.73106 0.00000 5.33702 -1.66075 Iteration 1 RMS(Cart)= 0.01255119 RMS(Int)= 0.00009776 Iteration 2 RMS(Cart)= 0.00011082 RMS(Int)= 0.00004264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09056 -0.00013 -0.00006 -0.00003 -0.00008 2.09048 R2 2.09295 -0.00003 -0.00028 0.00024 -0.00004 2.09291 R3 2.91096 0.00005 -0.00028 0.00053 0.00029 2.91125 R4 2.91219 -0.00008 -0.00025 -0.00003 -0.00026 2.91192 R5 2.09329 0.00008 0.00010 0.00002 0.00011 2.09341 R6 2.08843 0.00009 0.00046 -0.00004 0.00043 2.08885 R7 2.90788 0.00007 0.00056 -0.00041 0.00018 2.90806 R8 2.09993 0.00012 -0.00094 0.00058 -0.00036 2.09957 R9 2.09147 -0.00019 0.00015 -0.00016 -0.00001 2.09147 R10 2.83549 -0.00006 -0.00003 -0.00021 -0.00026 2.83523 R11 2.04981 0.00000 -0.00001 0.00000 -0.00001 2.04981 R12 2.52770 0.00015 0.00006 -0.00018 -0.00017 2.52753 R13 2.04798 0.00015 0.00057 -0.00013 0.00045 2.04842 R14 2.83611 -0.00004 -0.00015 -0.00029 -0.00045 2.83566 R15 2.09841 -0.00003 0.00031 -0.00017 0.00014 2.09855 R16 2.08853 0.00018 0.00079 -0.00019 0.00060 2.08913 A1 1.84656 0.00003 0.00089 -0.00027 0.00064 1.84720 A2 1.91360 0.00004 -0.00038 0.00010 -0.00035 1.91325 A3 1.89846 -0.00002 0.00021 -0.00020 -0.00004 1.89841 A4 1.89331 0.00008 0.00109 -0.00018 0.00086 1.89418 A5 1.89765 -0.00006 -0.00143 0.00032 -0.00117 1.89648 A6 2.00745 -0.00006 -0.00028 0.00020 0.00011 2.00756 A7 1.89994 -0.00001 -0.00100 0.00051 -0.00053 1.89941 A8 1.91487 0.00002 -0.00058 0.00024 -0.00041 1.91445 A9 1.99030 0.00006 0.00378 -0.00067 0.00332 1.99362 A10 1.85104 0.00000 -0.00072 0.00008 -0.00060 1.85044 A11 1.89331 -0.00003 0.00010 -0.00028 -0.00023 1.89308 A12 1.90910 -0.00004 -0.00189 0.00015 -0.00181 1.90729 A13 1.91056 -0.00027 -0.00067 0.00002 -0.00066 1.90990 A14 1.91052 -0.00002 -0.00035 0.00017 -0.00022 1.91031 A15 1.96932 0.00011 -0.00328 0.00124 -0.00194 1.96738 A16 1.84540 0.00014 0.00198 -0.00051 0.00148 1.84688 A17 1.88715 0.00012 0.00277 -0.00078 0.00197 1.88912 A18 1.93651 -0.00007 -0.00010 -0.00026 -0.00040 1.93611 A19 2.03657 -0.00001 0.00059 -0.00042 0.00015 2.03672 A20 2.09626 -0.00001 -0.00087 0.00074 -0.00010 2.09616 A21 2.15026 0.00002 0.00031 -0.00033 -0.00004 2.15023 A22 2.15360 0.00003 -0.00053 -0.00003 -0.00059 2.15301 A23 2.08625 -0.00001 0.00147 0.00004 0.00156 2.08781 A24 2.04332 -0.00002 -0.00092 -0.00001 -0.00096 2.04236 A25 1.93061 0.00001 0.00530 -0.00097 0.00444 1.93505 A26 1.91515 -0.00002 -0.00049 0.00008 -0.00044 1.91471 A27 1.91815 0.00001 -0.00183 0.00033 -0.00154 1.91661 A28 1.90333 -0.00002 -0.00156 0.00034 -0.00124 1.90208 A29 1.94289 0.00000 -0.00129 0.00012 -0.00122 1.94167 A30 1.85200 0.00001 -0.00040 0.00015 -0.00023 1.85177 D1 -2.20153 -0.00005 0.04083 -0.01057 0.03029 -2.17124 D2 -0.18306 -0.00005 0.03909 -0.01005 0.02904 -0.15401 D3 1.96511 -0.00004 0.03888 -0.01014 0.02874 1.99386 D4 -0.19277 0.00005 0.04228 -0.01095 0.03134 -0.16144 D5 1.82570 0.00005 0.04054 -0.01042 0.03009 1.85579 D6 -2.30932 0.00006 0.04034 -0.01052 0.02979 -2.27953 D7 1.93608 -0.00001 0.04105 -0.01053 0.03054 1.96662 D8 -2.32864 -0.00001 0.03931 -0.01000 0.02930 -2.29934 D9 -0.18047 0.00000 0.03911 -0.01010 0.02900 -0.15147 D10 -0.60149 0.00008 -0.02705 0.00886 -0.01820 -0.61969 D11 1.41376 0.00008 -0.02525 0.00835 -0.01691 1.39685 D12 -2.70381 0.00005 -0.02797 0.00903 -0.01897 -2.72278 D13 -2.60451 0.00009 -0.02745 0.00912 -0.01831 -2.62282 D14 -0.58926 0.00009 -0.02565 0.00861 -0.01703 -0.60629 D15 1.57635 0.00005 -0.02836 0.00928 -0.01908 1.55727 D16 1.55217 0.00008 -0.02759 0.00898 -0.01861 1.53355 D17 -2.71577 0.00008 -0.02578 0.00846 -0.01733 -2.73310 D18 -0.55016 0.00004 -0.02850 0.00914 -0.01938 -0.56954 D19 0.81418 -0.00005 -0.02925 0.00597 -0.02325 0.79094 D20 -1.28651 -0.00003 -0.03037 0.00612 -0.02425 -1.31076 D21 2.96651 -0.00004 -0.02855 0.00570 -0.02283 2.94368 D22 -1.30604 -0.00006 -0.03057 0.00596 -0.02461 -1.33064 D23 2.87646 -0.00003 -0.03169 0.00611 -0.02561 2.85085 D24 0.84629 -0.00004 -0.02986 0.00569 -0.02419 0.82210 D25 2.96549 -0.00001 -0.02876 0.00593 -0.02280 2.94268 D26 0.86479 0.00001 -0.02989 0.00608 -0.02380 0.84099 D27 -1.16537 0.00000 -0.02806 0.00566 -0.02238 -1.18775 D28 -2.46103 -0.00004 0.00819 -0.00434 0.00386 -2.45717 D29 0.69441 -0.00005 0.00634 -0.00373 0.00264 0.69704 D30 1.70648 0.00015 0.00921 -0.00462 0.00457 1.71105 D31 -1.42127 0.00014 0.00736 -0.00401 0.00335 -1.41792 D32 -0.30979 -0.00004 0.00526 -0.00341 0.00186 -0.30792 D33 2.84566 -0.00006 0.00341 -0.00279 0.00064 2.84629 D34 3.12810 0.00003 -0.00013 0.00037 0.00023 3.12833 D35 -0.02158 0.00004 0.00338 -0.00037 0.00301 -0.01858 D36 0.00129 0.00001 -0.00211 0.00103 -0.00108 0.00021 D37 3.13480 0.00002 0.00140 0.00029 0.00169 3.13649 D38 -0.74688 0.00007 0.00701 -0.00049 0.00650 -0.74038 D39 1.36086 0.00005 0.00872 -0.00079 0.00794 1.36880 D40 -2.88483 0.00005 0.00653 -0.00033 0.00619 -2.87864 D41 2.38713 0.00008 0.01031 -0.00119 0.00910 2.39623 D42 -1.78832 0.00006 0.01201 -0.00149 0.01054 -1.77777 D43 0.24918 0.00006 0.00982 -0.00102 0.00879 0.25797 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.050780 0.001800 NO RMS Displacement 0.012547 0.001200 NO Predicted change in Energy=-4.731480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286451 -0.753881 -0.134560 2 1 0 -2.046784 -1.094067 0.593395 3 1 0 -1.630269 -1.117118 -1.122715 4 6 0 -1.251131 0.785995 -0.164207 5 1 0 -1.414168 1.127360 -1.205396 6 1 0 -2.095100 1.189296 0.424788 7 6 0 0.057197 -1.430386 0.199197 8 1 0 0.155926 -1.532473 1.301130 9 1 0 0.059685 -2.462325 -0.200809 10 6 0 1.237774 -0.655980 -0.308290 11 1 0 2.059228 -1.233240 -0.718876 12 6 0 1.248791 0.679107 -0.228532 13 1 0 2.077904 1.289643 -0.567393 14 6 0 0.064576 1.397440 0.348822 15 1 0 0.103715 1.326333 1.456359 16 1 0 0.094724 2.476360 0.109658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106233 0.000000 3 H 1.107521 1.766084 0.000000 4 C 1.540567 2.177535 2.164329 0.000000 5 H 2.168426 2.927557 2.256373 1.107784 0.000000 6 H 2.177779 2.290090 2.816093 1.105373 1.767768 7 C 1.540923 2.166850 2.166364 2.599256 3.268007 8 H 2.178959 2.354787 3.039414 3.082583 3.977761 9 H 2.176064 2.634408 2.348498 3.503022 4.008401 10 C 2.532090 3.434135 3.016888 2.880052 3.319322 11 H 3.429982 4.312860 3.713349 3.917071 4.227720 12 C 2.913716 3.831518 3.509270 2.503033 2.871680 13 H 3.960079 4.903321 4.455494 3.390973 3.553583 14 C 2.585946 3.274945 3.370597 1.538880 2.162226 15 H 2.964942 3.350775 3.953325 2.180323 3.070586 16 H 3.521611 4.191420 4.172221 2.177995 2.413695 6 7 8 9 10 6 H 0.000000 7 C 3.397942 0.000000 8 H 3.639109 1.111047 0.000000 9 H 4.285885 1.106756 1.769098 0.000000 10 C 3.879497 1.500337 2.128114 2.159243 0.000000 11 H 4.943186 2.211301 2.791510 2.403584 1.084710 12 C 3.445102 2.460246 2.902638 3.359068 1.337512 13 H 4.290507 3.474116 3.892264 4.276080 2.135041 14 C 2.171012 2.831792 3.082146 3.898706 2.454531 15 H 2.432633 3.030202 2.863493 4.135466 2.886111 16 H 2.559525 3.907952 4.182593 4.948558 3.360475 11 12 13 14 15 11 H 0.000000 12 C 2.134084 0.000000 13 H 2.527496 1.083979 0.000000 14 C 3.469740 1.500569 2.214624 0.000000 15 H 3.886784 2.137512 2.827426 1.110506 0.000000 16 H 4.278653 2.162490 2.408256 1.105521 1.770945 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 0.923686 -1.115623 -0.131390 2 1 0 1.343661 -1.860773 0.570126 3 1 0 1.361547 -1.351713 -1.120906 4 6 0 -0.604482 -1.290417 -0.217968 5 1 0 -0.887540 -1.441514 -1.278267 6 1 0 -0.904489 -2.212720 0.312318 7 6 0 1.396126 0.287853 0.294637 8 1 0 1.449413 0.339181 1.403217 9 1 0 2.429547 0.453848 -0.065081 10 6 0 0.481108 1.376966 -0.182423 11 1 0 0.950921 2.291110 -0.529140 12 6 0 -0.844357 1.200254 -0.153213 13 1 0 -1.553507 1.955020 -0.473284 14 6 0 -1.408507 -0.101162 0.336438 15 1 0 -1.377769 -0.113329 1.446453 16 1 0 -2.473230 -0.206334 0.058087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197616 4.5918998 2.5804867 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 146.4708290476 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000158 0.000168 0.011376 Ang= 1.30 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) = -0.180006131544E-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 -0.000200380 0.000002788 0.000083404 2 1 0.000134340 0.000081511 0.000006004 3 1 0.000022163 -0.000051229 0.000030640 4 6 0.000061603 -0.000184662 -0.000007206 5 1 -0.000011695 0.000026482 -0.000030211 6 1 -0.000034727 0.000012148 0.000008074 7 6 0.000142435 -0.000197609 -0.000265893 8 1 -0.000148581 0.000055811 0.000179543 9 1 0.000022314 0.000213425 -0.000064362 10 6 -0.000039332 -0.000171410 0.000009086 11 1 -0.000009855 -0.000010975 -0.000011344 12 6 -0.000075015 0.000089324 0.000036202 13 1 0.000078014 0.000061631 0.000007791 14 6 0.000058942 -0.000050954 0.000094934 15 1 0.000005936 0.000027103 -0.000018921 16 1 -0.000006161 0.000096617 -0.000057741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265893 RMS 0.000095721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175685 RMS 0.000050125 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 3 4 5 6 7 8 9 10 11 12 13 DE= 2.47D-06 DEPred=-4.73D-06 R=-5.23D-01 Trust test=-5.23D-01 RLast= 1.29D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00723 0.01025 0.01528 0.01797 Eigenvalues --- 0.02884 0.03252 0.03827 0.04484 0.04842 Eigenvalues --- 0.05427 0.05808 0.05959 0.08031 0.08605 Eigenvalues --- 0.09164 0.09444 0.10164 0.10287 0.12027 Eigenvalues --- 0.12692 0.15997 0.16098 0.19571 0.20455 Eigenvalues --- 0.21383 0.26723 0.28272 0.30716 0.31243 Eigenvalues --- 0.31897 0.32634 0.32854 0.32885 0.33048 Eigenvalues --- 0.33096 0.33661 0.35319 0.35511 0.40622 Eigenvalues --- 0.52307 0.64603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.47669131D-07. DidBck=T Rises=F RFO-DIIS coefs: -2.29166 -0.80905 4.10071 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04816540 RMS(Int)= 0.00136032 Iteration 2 RMS(Cart)= 0.00164921 RMS(Int)= 0.00034494 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00034494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09048 -0.00011 -0.00126 0.00014 -0.00112 2.08935 R2 2.09291 -0.00002 0.00007 -0.00035 -0.00028 2.09263 R3 2.91125 -0.00007 -0.00118 -0.00067 -0.00217 2.90908 R4 2.91192 -0.00005 0.00126 0.00102 0.00214 2.91406 R5 2.09341 0.00004 0.00018 0.00018 0.00036 2.09377 R6 2.08885 0.00004 -0.00040 -0.00028 -0.00068 2.08817 R7 2.90806 0.00007 0.00019 -0.00026 -0.00020 2.90786 R8 2.09957 0.00016 0.00380 0.00011 0.00391 2.10348 R9 2.09147 -0.00018 -0.00304 0.00004 -0.00300 2.08846 R10 2.83523 -0.00006 -0.00009 0.00008 0.00016 2.83538 R11 2.04981 0.00000 -0.00011 0.00026 0.00015 2.04996 R12 2.52753 0.00015 0.00055 0.00029 0.00116 2.52869 R13 2.04842 0.00009 -0.00019 -0.00009 -0.00028 2.04814 R14 2.83566 -0.00001 0.00042 0.00042 0.00099 2.83666 R15 2.09855 -0.00002 -0.00112 -0.00038 -0.00150 2.09705 R16 2.08913 0.00011 -0.00003 -0.00022 -0.00024 2.08889 A1 1.84720 0.00002 0.00054 -0.00011 0.00019 1.84739 A2 1.91325 0.00001 0.00101 -0.00019 0.00131 1.91456 A3 1.89841 -0.00001 -0.00089 -0.00128 -0.00170 1.89671 A4 1.89418 0.00003 -0.00112 -0.00041 -0.00105 1.89312 A5 1.89648 -0.00003 0.00211 0.00092 0.00355 1.90003 A6 2.00756 -0.00002 -0.00147 0.00100 -0.00209 2.00547 A7 1.89941 -0.00001 0.00132 0.00101 0.00275 1.90215 A8 1.91445 -0.00001 0.00056 0.00032 0.00142 1.91587 A9 1.99362 0.00004 -0.00433 -0.00378 -0.00969 1.98393 A10 1.85044 0.00000 0.00047 0.00033 0.00056 1.85100 A11 1.89308 -0.00001 -0.00048 -0.00006 -0.00011 1.89296 A12 1.90729 -0.00002 0.00277 0.00245 0.00575 1.91303 A13 1.90990 -0.00016 -0.00421 -0.00223 -0.00633 1.90357 A14 1.91031 -0.00001 0.00143 -0.00064 0.00116 1.91146 A15 1.96738 0.00007 0.00439 0.00620 0.00972 1.97710 A16 1.84688 0.00008 0.00136 -0.00027 0.00098 1.84786 A17 1.88912 0.00006 -0.00449 -0.00255 -0.00676 1.88237 A18 1.93611 -0.00005 0.00114 -0.00099 0.00039 1.93650 A19 2.03672 0.00000 -0.00008 -0.00144 -0.00140 2.03532 A20 2.09616 -0.00002 0.00015 0.00219 0.00207 2.09823 A21 2.15023 0.00002 -0.00009 -0.00078 -0.00074 2.14948 A22 2.15301 0.00003 0.00090 0.00018 0.00122 2.15423 A23 2.08781 -0.00002 -0.00236 -0.00082 -0.00350 2.08431 A24 2.04236 0.00000 0.00143 0.00062 0.00220 2.04456 A25 1.93505 -0.00001 -0.00820 -0.00640 -0.01540 1.91965 A26 1.91471 -0.00001 0.00147 0.00140 0.00296 1.91767 A27 1.91661 0.00001 0.00145 0.00150 0.00330 1.91991 A28 1.90208 0.00000 0.00357 0.00244 0.00621 1.90829 A29 1.94167 0.00000 0.00147 0.00096 0.00270 1.94437 A30 1.85177 0.00000 0.00073 0.00047 0.00107 1.85283 D1 -2.17124 -0.00002 -0.05869 -0.06255 -0.12150 -2.29274 D2 -0.15401 -0.00004 -0.05708 -0.06141 -0.11850 -0.27252 D3 1.99386 -0.00004 -0.05613 -0.06067 -0.11686 1.87699 D4 -0.16144 0.00002 -0.05813 -0.06300 -0.12115 -0.28259 D5 1.85579 0.00001 -0.05652 -0.06187 -0.11815 1.73764 D6 -2.27953 0.00001 -0.05556 -0.06112 -0.11651 -2.39604 D7 1.96662 -0.00001 -0.05724 -0.06143 -0.11877 1.84785 D8 -2.29934 -0.00002 -0.05563 -0.06029 -0.11577 -2.41511 D9 -0.15147 -0.00002 -0.05468 -0.05955 -0.11413 -0.26560 D10 -0.61969 0.00005 0.03139 0.04760 0.07901 -0.54067 D11 1.39685 0.00005 0.03147 0.04567 0.07729 1.47414 D12 -2.72278 0.00003 0.03713 0.04831 0.08563 -2.63715 D13 -2.62282 0.00004 0.03011 0.04791 0.07780 -2.54502 D14 -0.60629 0.00004 0.03018 0.04599 0.07609 -0.53020 D15 1.55727 0.00002 0.03585 0.04862 0.08443 1.64169 D16 1.53355 0.00004 0.03098 0.04706 0.07792 1.61147 D17 -2.73310 0.00004 0.03105 0.04513 0.07620 -2.65690 D18 -0.56954 0.00002 0.03671 0.04777 0.08454 -0.48500 D19 0.79094 -0.00001 0.04196 0.03860 0.08040 0.87133 D20 -1.31076 0.00000 0.04180 0.03873 0.08058 -1.23018 D21 2.94368 0.00000 0.03924 0.03650 0.07564 3.01932 D22 -1.33064 -0.00002 0.04351 0.03987 0.08339 -1.24725 D23 2.85085 -0.00001 0.04335 0.04000 0.08357 2.93442 D24 0.82210 -0.00001 0.04079 0.03776 0.07864 0.90074 D25 2.94268 0.00000 0.04174 0.03820 0.07972 3.02240 D26 0.84099 0.00000 0.04158 0.03834 0.07989 0.92088 D27 -1.18775 0.00000 0.03901 0.03610 0.07496 -1.11280 D28 -2.45717 -0.00002 -0.00556 -0.01534 -0.02108 -2.47825 D29 0.69704 -0.00003 -0.00326 -0.01254 -0.01613 0.68092 D30 1.71105 0.00009 0.00003 -0.01474 -0.01462 1.69643 D31 -1.41792 0.00008 0.00233 -0.01193 -0.00967 -1.42759 D32 -0.30792 -0.00002 0.00038 -0.01239 -0.01208 -0.32001 D33 2.84629 -0.00003 0.00268 -0.00958 -0.00714 2.83916 D34 3.12833 0.00002 -0.00333 -0.00455 -0.00772 3.12061 D35 -0.01858 0.00003 -0.00890 -0.00852 -0.01741 -0.03599 D36 0.00021 0.00001 -0.00088 -0.00155 -0.00243 -0.00222 D37 3.13649 0.00002 -0.00644 -0.00553 -0.01213 3.12437 D38 -0.74038 0.00004 -0.00819 -0.00252 -0.01038 -0.75076 D39 1.36880 0.00002 -0.00921 -0.00322 -0.01239 1.35641 D40 -2.87864 0.00003 -0.00530 -0.00061 -0.00569 -2.88433 D41 2.39623 0.00004 -0.01341 -0.00625 -0.01947 2.37676 D42 -1.77777 0.00003 -0.01443 -0.00695 -0.02148 -1.79925 D43 0.25797 0.00003 -0.01052 -0.00434 -0.01478 0.24320 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.189182 0.001800 NO RMS Displacement 0.048252 0.001200 NO Predicted change in Energy=-1.579446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294053 -0.750708 -0.102349 2 1 0 -2.012230 -1.050900 0.682855 3 1 0 -1.702319 -1.146106 -1.052743 4 6 0 -1.239874 0.784884 -0.196293 5 1 0 -1.336051 1.084637 -1.258605 6 1 0 -2.110733 1.222203 0.324678 7 6 0 0.060042 -1.432180 0.180412 8 1 0 0.179511 -1.561558 1.279510 9 1 0 0.056209 -2.452028 -0.245370 10 6 0 1.235652 -0.645962 -0.320650 11 1 0 2.055848 -1.215265 -0.744848 12 6 0 1.248192 0.687928 -0.215019 13 1 0 2.077079 1.304992 -0.541919 14 6 0 0.057061 1.392849 0.365993 15 1 0 0.073063 1.291622 1.470963 16 1 0 0.088220 2.477656 0.155956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105639 0.000000 3 H 1.107370 1.765619 0.000000 4 C 1.539417 2.177048 2.162426 0.000000 5 H 2.169605 2.964288 2.269966 1.107975 0.000000 6 H 2.177544 2.303257 2.770015 1.105014 1.768005 7 C 1.542055 2.166133 2.169891 2.597510 3.217796 8 H 2.176788 2.328196 3.025440 3.114231 3.967531 9 H 2.176730 2.665183 2.334460 3.487096 3.933578 10 C 2.541266 3.423409 3.068839 2.861994 3.238578 11 H 3.442449 4.314464 3.771392 3.894006 4.130190 12 C 2.923248 3.802637 3.573650 2.490024 2.815095 13 H 3.972866 4.875731 4.533506 3.375226 3.494518 14 C 2.576761 3.217806 3.399195 1.538775 2.162193 15 H 2.918121 3.233724 3.932378 2.181818 3.078796 16 H 3.521326 4.140075 4.218843 2.180227 2.443365 6 7 8 9 10 6 H 0.000000 7 C 3.432030 0.000000 8 H 3.729108 1.113116 0.000000 9 H 4.303553 1.105168 1.770141 0.000000 10 C 3.886487 1.500419 2.124679 2.158385 0.000000 11 H 4.944242 2.210520 2.781831 2.403667 1.084791 12 C 3.443704 2.462300 2.904459 3.358730 1.338125 13 H 4.277337 3.475962 3.890434 4.276337 2.136161 14 C 2.174893 2.831120 3.094839 3.893180 2.453020 15 H 2.467337 3.014098 2.861577 4.118373 2.883699 16 H 2.537719 3.910014 4.193561 4.946097 3.361658 11 12 13 14 15 11 H 0.000000 12 C 2.134284 0.000000 13 H 2.528503 1.083830 0.000000 14 C 3.468627 1.501094 2.216416 0.000000 15 H 3.889182 2.141940 2.840414 1.109712 0.000000 16 H 4.280265 2.164783 2.411998 1.105392 1.770917 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 1.037767 -1.018959 -0.099925 2 1 0 1.483829 -1.688155 0.658786 3 1 0 1.545782 -1.261784 -1.053458 4 6 0 -0.461425 -1.333673 -0.252186 5 1 0 -0.700604 -1.436407 -1.329147 6 1 0 -0.685938 -2.314027 0.205586 7 6 0 1.359665 0.440781 0.278856 8 1 0 1.427043 0.522522 1.386920 9 1 0 2.360266 0.709948 -0.105517 10 6 0 0.323177 1.418021 -0.192263 11 1 0 0.685473 2.375605 -0.550796 12 6 0 -0.975556 1.100085 -0.139454 13 1 0 -1.767842 1.772314 -0.447802 14 6 0 -1.382680 -0.258906 0.351132 15 1 0 -1.317432 -0.284531 1.458628 16 1 0 -2.436266 -0.479582 0.099837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6362009 4.5839818 2.5872599 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 146.5203034125 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998527 -0.000706 -0.000122 -0.054248 Ang= -6.22 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) = -0.181627144980E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.000104514 -0.000187292 -0.000297069 2 1 -0.000095808 0.000069424 0.000221571 3 1 0.000044947 -0.000192987 0.000087134 4 6 -0.000098066 0.000244565 0.000149663 5 1 -0.000036848 0.000047053 -0.000019736 6 1 -0.000001974 0.000034676 0.000105681 7 6 0.000107124 0.000362047 0.000765837 8 1 -0.000145031 -0.000214737 -0.000528974 9 1 0.000025409 -0.000305952 -0.000374734 10 6 -0.000006082 0.000469412 0.000091545 11 1 0.000028766 -0.000015133 0.000080221 12 6 -0.000051751 -0.000415743 0.000078394 13 1 0.000029645 0.000001058 0.000067089 14 6 0.000014876 0.000116493 -0.000420493 15 1 0.000049320 0.000020023 0.000077271 16 1 0.000030959 -0.000032906 -0.000083399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765837 RMS 0.000218650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512920 RMS 0.000110431 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 7 8 9 10 11 12 13 14 DE= -1.62D-05 DEPred=-1.58D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 3.5676D-01 1.4810D+00 Trust test= 1.03D+00 RLast= 4.94D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00882 0.01102 0.01542 0.01819 Eigenvalues --- 0.02927 0.03322 0.03914 0.04579 0.04860 Eigenvalues --- 0.05425 0.05838 0.05989 0.07982 0.08517 Eigenvalues --- 0.09041 0.09430 0.10161 0.10361 0.11972 Eigenvalues --- 0.12685 0.15997 0.16104 0.19522 0.20338 Eigenvalues --- 0.21402 0.26930 0.28126 0.30911 0.31380 Eigenvalues --- 0.31929 0.32626 0.32854 0.32890 0.33052 Eigenvalues --- 0.33117 0.34141 0.35312 0.35514 0.40843 Eigenvalues --- 0.52304 0.64627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.99170712D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81832 6.49183 -3.31247 0.00000 -3.99768 Iteration 1 RMS(Cart)= 0.01244041 RMS(Int)= 0.00037575 Iteration 2 RMS(Cart)= 0.00010160 RMS(Int)= 0.00036720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08935 0.00020 0.00085 -0.00043 0.00042 2.08977 R2 2.09263 -0.00002 -0.00025 0.00030 0.00006 2.09269 R3 2.90908 0.00034 0.00060 -0.00140 -0.00045 2.90863 R4 2.91406 0.00001 -0.00052 0.00021 -0.00024 2.91382 R5 2.09377 0.00003 0.00018 -0.00009 0.00009 2.09386 R6 2.08817 0.00007 0.00065 -0.00037 0.00028 2.08845 R7 2.90786 0.00000 -0.00044 0.00029 0.00009 2.90795 R8 2.10348 -0.00051 -0.00270 0.00198 -0.00072 2.10276 R9 2.08846 0.00043 0.00209 -0.00092 0.00117 2.08963 R10 2.83538 0.00004 -0.00016 -0.00021 -0.00060 2.83479 R11 2.04996 0.00000 0.00032 0.00015 0.00047 2.05043 R12 2.52869 -0.00033 -0.00038 -0.00014 -0.00088 2.52781 R13 2.04814 0.00000 0.00065 -0.00028 0.00036 2.04850 R14 2.83666 -0.00005 -0.00058 0.00025 -0.00046 2.83620 R15 2.09705 0.00008 0.00058 -0.00038 0.00020 2.09725 R16 2.08889 -0.00002 0.00062 -0.00034 0.00028 2.08917 A1 1.84739 0.00001 0.00009 -0.00041 -0.00009 1.84730 A2 1.91456 0.00002 -0.00107 -0.00035 -0.00191 1.91265 A3 1.89671 -0.00001 -0.00021 0.00008 -0.00056 1.89615 A4 1.89312 0.00006 0.00181 -0.00162 -0.00029 1.89283 A5 1.90003 -0.00005 -0.00175 0.00178 -0.00052 1.89952 A6 2.00547 -0.00002 0.00106 0.00046 0.00313 2.00860 A7 1.90215 -0.00003 -0.00032 -0.00002 -0.00083 1.90132 A8 1.91587 0.00010 -0.00032 -0.00031 -0.00121 1.91467 A9 1.98393 -0.00006 0.00324 -0.00283 0.00220 1.98613 A10 1.85100 0.00000 -0.00104 0.00089 0.00013 1.85113 A11 1.89296 -0.00001 0.00017 0.00040 0.00011 1.89307 A12 1.91303 0.00001 -0.00204 0.00213 -0.00053 1.91250 A13 1.90357 -0.00003 0.00032 0.00029 0.00050 1.90408 A14 1.91146 0.00000 -0.00153 0.00030 -0.00152 1.90995 A15 1.97710 0.00001 -0.00052 0.00391 0.00415 1.98125 A16 1.84786 -0.00001 0.00051 -0.00129 -0.00070 1.84716 A17 1.88237 0.00004 0.00356 -0.00333 -0.00002 1.88235 A18 1.93650 -0.00001 -0.00220 -0.00029 -0.00267 1.93383 A19 2.03532 -0.00006 -0.00108 -0.00118 -0.00235 2.03298 A20 2.09823 0.00010 0.00195 0.00206 0.00419 2.10243 A21 2.14948 -0.00004 -0.00087 -0.00089 -0.00185 2.14763 A22 2.15423 -0.00003 -0.00135 -0.00015 -0.00164 2.15259 A23 2.08431 0.00007 0.00311 -0.00017 0.00326 2.08757 A24 2.04456 -0.00004 -0.00176 0.00028 -0.00161 2.04294 A25 1.91965 0.00009 0.00590 -0.00352 0.00338 1.92303 A26 1.91767 -0.00001 -0.00046 0.00038 -0.00019 1.91749 A27 1.91991 0.00000 -0.00162 0.00149 -0.00059 1.91932 A28 1.90829 -0.00011 -0.00193 0.00071 -0.00151 1.90678 A29 1.94437 0.00000 -0.00173 0.00086 -0.00116 1.94321 A30 1.85283 0.00003 -0.00050 0.00024 -0.00009 1.85274 D1 -2.29274 -0.00002 0.02680 -0.03596 -0.00889 -2.30163 D2 -0.27252 0.00002 0.02521 -0.03507 -0.00987 -0.28239 D3 1.87699 0.00006 0.02463 -0.03456 -0.00990 1.86709 D4 -0.28259 0.00004 0.02732 -0.03753 -0.01018 -0.29277 D5 1.73764 0.00008 0.02574 -0.03665 -0.01116 1.72648 D6 -2.39604 0.00012 0.02515 -0.03613 -0.01119 -2.40723 D7 1.84785 0.00000 0.02714 -0.03613 -0.00893 1.83893 D8 -2.41511 0.00004 0.02556 -0.03525 -0.00990 -2.42501 D9 -0.26560 0.00008 0.02497 -0.03474 -0.00994 -0.27553 D10 -0.54067 0.00014 -0.00294 0.03002 0.02704 -0.51363 D11 1.47414 0.00011 -0.00300 0.02880 0.02565 1.49979 D12 -2.63715 0.00010 -0.00729 0.03150 0.02400 -2.61315 D13 -2.54502 0.00016 -0.00200 0.02952 0.02772 -2.51730 D14 -0.53020 0.00013 -0.00206 0.02830 0.02633 -0.50388 D15 1.64169 0.00012 -0.00635 0.03099 0.02468 1.66637 D16 1.61147 0.00014 -0.00374 0.02995 0.02632 1.63779 D17 -2.65690 0.00011 -0.00380 0.02874 0.02493 -2.63197 D18 -0.48500 0.00010 -0.00809 0.03143 0.02328 -0.46172 D19 0.87133 -0.00017 -0.02812 0.01988 -0.00811 0.86322 D20 -1.23018 -0.00008 -0.02917 0.02099 -0.00827 -1.23845 D21 3.01932 -0.00011 -0.02738 0.01960 -0.00770 3.01162 D22 -1.24725 -0.00009 -0.03002 0.02149 -0.00859 -1.25584 D23 2.93442 0.00000 -0.03107 0.02259 -0.00874 2.92568 D24 0.90074 -0.00002 -0.02928 0.02121 -0.00818 0.89257 D25 3.02240 -0.00008 -0.02780 0.01906 -0.00852 3.01388 D26 0.92088 0.00001 -0.02885 0.02017 -0.00867 0.91221 D27 -1.11280 -0.00002 -0.02706 0.01878 -0.00811 -1.12090 D28 -2.47825 -0.00007 -0.00682 -0.01355 -0.02022 -2.49847 D29 0.68092 -0.00008 -0.00752 -0.01254 -0.01975 0.66117 D30 1.69643 -0.00007 -0.00931 -0.01408 -0.02348 1.67295 D31 -1.42759 -0.00008 -0.01001 -0.01307 -0.02301 -1.45060 D32 -0.32001 -0.00007 -0.01079 -0.01045 -0.02120 -0.34120 D33 2.83916 -0.00008 -0.01149 -0.00944 -0.02072 2.81843 D34 3.12061 0.00000 -0.00077 0.00117 0.00019 3.12080 D35 -0.03599 -0.00002 0.00349 -0.00247 0.00098 -0.03501 D36 -0.00222 -0.00002 -0.00152 0.00225 0.00070 -0.00152 D37 3.12437 -0.00003 0.00274 -0.00139 0.00149 3.12585 D38 -0.75076 0.00008 0.01347 -0.00003 0.01303 -0.73773 D39 1.35641 0.00005 0.01532 -0.00130 0.01396 1.37037 D40 -2.88433 0.00002 0.01257 -0.00006 0.01222 -2.87210 D41 2.37676 0.00007 0.01746 -0.00344 0.01376 2.39053 D42 -1.79925 0.00004 0.01931 -0.00472 0.01469 -1.78456 D43 0.24320 0.00000 0.01656 -0.00348 0.01296 0.25615 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.053252 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-2.441485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294942 -0.750356 -0.096547 2 1 0 -2.004478 -1.045430 0.698699 3 1 0 -1.715986 -1.148360 -1.040291 4 6 0 -1.240954 0.784634 -0.196355 5 1 0 -1.340363 1.079563 -1.259768 6 1 0 -2.111296 1.222755 0.325116 7 6 0 0.059731 -1.436001 0.172337 8 1 0 0.179821 -1.587650 1.268126 9 1 0 0.054812 -2.447892 -0.273550 10 6 0 1.237908 -0.645171 -0.314285 11 1 0 2.063690 -1.213317 -0.729742 12 6 0 1.249964 0.688245 -0.208514 13 1 0 2.083538 1.303588 -0.527282 14 6 0 0.056011 1.397815 0.360296 15 1 0 0.070482 1.309365 1.466489 16 1 0 0.087679 2.480278 0.137841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105860 0.000000 3 H 1.107402 1.765760 0.000000 4 C 1.539178 2.175597 2.162024 0.000000 5 H 2.168813 2.965170 2.270001 1.108022 0.000000 6 H 2.176557 2.301225 2.764560 1.105160 1.768247 7 C 1.541929 2.165771 2.169418 2.599794 3.215470 8 H 2.176768 2.321511 3.019247 3.129063 3.976837 9 H 2.175958 2.674480 2.326457 3.483416 3.919449 10 C 2.544366 3.420440 3.083144 2.864089 3.242858 11 H 3.449010 4.314930 3.792969 3.898330 4.138333 12 C 2.925518 3.797375 3.586340 2.492812 2.822775 13 H 3.977228 4.871630 4.551001 3.380986 3.508535 14 C 2.578453 3.213966 3.403620 1.538821 2.162349 15 H 2.924023 3.231101 3.939013 2.181801 3.078273 16 H 3.521871 4.137909 4.219978 2.179945 2.440208 6 7 8 9 10 6 H 0.000000 7 C 3.435940 0.000000 8 H 3.746580 1.112733 0.000000 9 H 4.303960 1.105786 1.769861 0.000000 10 C 3.887821 1.500104 2.124109 2.156659 0.000000 11 H 4.947492 2.208887 2.771383 2.401641 1.085039 12 C 3.445074 2.464574 2.916398 3.356781 1.337660 13 H 4.281325 3.477154 3.899601 4.272436 2.134975 14 C 2.174651 2.840045 3.122897 3.897592 2.454737 15 H 2.463816 3.035124 2.905856 4.140647 2.890372 16 H 2.540064 3.916530 4.223041 4.945420 3.360934 11 12 13 14 15 11 H 0.000000 12 C 2.133018 0.000000 13 H 2.525112 1.084022 0.000000 14 C 3.469433 1.500852 2.215296 0.000000 15 H 3.893614 2.140701 2.833292 1.109817 0.000000 16 H 4.277846 2.163851 2.410486 1.105539 1.771056 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 1.026598 -1.031633 -0.092941 2 1 0 1.457857 -1.697935 0.677113 3 1 0 1.537531 -1.293559 -1.039873 4 6 0 -0.475109 -1.329893 -0.251008 5 1 0 -0.709633 -1.433527 -1.328955 6 1 0 -0.711347 -2.306786 0.208612 7 6 0 1.368607 0.427385 0.270162 8 1 0 1.458166 0.515959 1.375742 9 1 0 2.365256 0.683314 -0.134751 10 6 0 0.337499 1.415784 -0.188311 11 1 0 0.707654 2.373485 -0.539172 12 6 0 -0.964071 1.111753 -0.135275 13 1 0 -1.748533 1.796621 -0.436403 14 6 0 -1.389662 -0.245116 0.344661 15 1 0 -1.337086 -0.274368 1.452847 16 1 0 -2.443032 -0.452888 0.081113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6325541 4.5808844 2.5788874 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 146.4706030274 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000395 0.000112 0.005393 Ang= 0.62 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) = -0.185169673637E-02 A.U. after 10 cycles NFock= 9 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 0.000089131 -0.000169942 -0.000101229 2 1 -0.000069949 0.000001956 0.000182476 3 1 0.000020986 -0.000157799 0.000082614 4 6 0.000179202 0.000308463 -0.000025770 5 1 0.000019834 0.000091662 -0.000010749 6 1 0.000026687 0.000079074 0.000058812 7 6 0.000088309 0.000186563 0.000585738 8 1 -0.000124532 -0.000132321 -0.000363212 9 1 0.000012131 -0.000197523 -0.000265821 10 6 -0.000054703 0.000164855 -0.000028495 11 1 0.000057059 -0.000038564 0.000056885 12 6 -0.000182932 -0.000016395 -0.000050340 13 1 0.000058782 0.000033542 0.000077203 14 6 -0.000112243 -0.000114409 -0.000204883 15 1 0.000003350 0.000009753 0.000071763 16 1 -0.000011113 -0.000048916 -0.000064993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585738 RMS 0.000150733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371918 RMS 0.000084597 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 8 9 10 11 12 13 14 15 DE= -3.54D-05 DEPred=-2.44D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 6.0000D-01 3.2004D-01 Trust test= 1.45D+00 RLast= 1.07D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00007 0.00274 0.00924 0.01523 0.01765 Eigenvalues --- 0.02852 0.03192 0.03746 0.04558 0.04831 Eigenvalues --- 0.05400 0.05796 0.05904 0.07922 0.08481 Eigenvalues --- 0.09069 0.09415 0.10054 0.10234 0.11963 Eigenvalues --- 0.12689 0.15996 0.16080 0.19417 0.20361 Eigenvalues --- 0.21396 0.25979 0.28065 0.29371 0.31054 Eigenvalues --- 0.31810 0.32615 0.32843 0.32873 0.32970 Eigenvalues --- 0.33071 0.33179 0.35311 0.35508 0.40382 Eigenvalues --- 0.52282 0.64425 Eigenvalue 1 is -7.03D-05 should be greater than 0.000000 Eigenvector: D4 D1 D5 D6 D7 1 0.22639 0.22257 0.22165 0.22123 0.21920 D13 D10 D2 D3 D15 1 -0.21913 -0.21860 0.21782 0.21740 -0.21729 Use linear search instead of GDIIS. RFO step: Lambda=-2.70111656D-04 EMin=-1.00000000D-04 Quartic linear search produced a step of 1.88901. Iteration 1 RMS(Cart)= 0.09939491 RMS(Int)= 0.04260027 Iteration 2 RMS(Cart)= 0.03926033 RMS(Int)= 0.00297095 Iteration 3 RMS(Cart)= 0.00113877 RMS(Int)= 0.00279806 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00279806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08977 0.00018 0.00079 0.00151 0.00230 2.09207 R2 2.09269 -0.00002 0.00011 -0.00054 -0.00043 2.09226 R3 2.90863 0.00037 -0.00085 -0.00263 -0.00588 2.90274 R4 2.91382 -0.00003 -0.00045 0.00331 0.00036 2.91419 R5 2.09386 0.00003 0.00017 0.00086 0.00103 2.09489 R6 2.08845 0.00004 0.00052 -0.00075 -0.00023 2.08822 R7 2.90795 -0.00028 0.00016 -0.00518 -0.00423 2.90372 R8 2.10276 -0.00035 -0.00137 0.00127 -0.00010 2.10266 R9 2.08963 0.00029 0.00221 0.00169 0.00390 2.09353 R10 2.83479 0.00004 -0.00113 -0.00049 -0.00121 2.83358 R11 2.05043 0.00004 0.00089 0.00255 0.00344 2.05387 R12 2.52781 -0.00003 -0.00166 -0.00003 0.00044 2.52825 R13 2.04850 0.00004 0.00068 0.00048 0.00116 2.04967 R14 2.83620 -0.00013 -0.00086 -0.00036 0.00069 2.83689 R15 2.09725 0.00007 0.00038 -0.00125 -0.00087 2.09638 R16 2.08917 -0.00004 0.00052 -0.00106 -0.00054 2.08863 A1 1.84730 0.00000 -0.00017 -0.00099 -0.00323 1.84408 A2 1.91265 0.00003 -0.00361 -0.00187 -0.00178 1.91087 A3 1.89615 -0.00001 -0.00105 -0.00402 -0.00065 1.89550 A4 1.89283 0.00007 -0.00055 -0.00198 0.00220 1.89504 A5 1.89952 -0.00007 -0.00098 0.00459 0.00770 1.90722 A6 2.00860 -0.00001 0.00591 0.00395 -0.00416 2.00443 A7 1.90132 0.00005 -0.00157 0.00682 0.00713 1.90846 A8 1.91467 0.00007 -0.00228 0.00057 0.00220 1.91686 A9 1.98613 -0.00003 0.00416 -0.01723 -0.02275 1.96338 A10 1.85113 0.00000 0.00025 0.00321 0.00197 1.85310 A11 1.89307 -0.00004 0.00021 0.00066 0.00385 1.89692 A12 1.91250 -0.00005 -0.00100 0.00737 0.00919 1.92169 A13 1.90408 -0.00002 0.00095 -0.00471 -0.00210 1.90198 A14 1.90995 0.00002 -0.00287 -0.00371 -0.00227 1.90767 A15 1.98125 -0.00006 0.00785 0.02919 0.02648 2.00773 A16 1.84716 -0.00001 -0.00132 -0.00346 -0.00624 1.84092 A17 1.88235 0.00007 -0.00003 -0.01138 -0.00779 1.87456 A18 1.93383 0.00001 -0.00505 -0.00827 -0.01058 1.92325 A19 2.03298 -0.00003 -0.00443 -0.01122 -0.01357 2.01940 A20 2.10243 0.00004 0.00792 0.01866 0.02228 2.12471 A21 2.14763 0.00000 -0.00350 -0.00767 -0.00903 2.13861 A22 2.15259 0.00000 -0.00309 -0.00279 -0.00441 2.14818 A23 2.08757 0.00004 0.00616 0.00410 0.00730 2.09486 A24 2.04294 -0.00004 -0.00305 -0.00142 -0.00301 2.03993 A25 1.92303 0.00005 0.00639 -0.02043 -0.01719 1.90584 A26 1.91749 -0.00001 -0.00035 0.00460 0.00482 1.92231 A27 1.91932 -0.00004 -0.00111 0.00444 0.00449 1.92381 A28 1.90678 -0.00002 -0.00285 0.00817 0.00533 1.91212 A29 1.94321 -0.00001 -0.00220 0.00173 0.00143 1.94464 A30 1.85274 0.00003 -0.00018 0.00262 0.00200 1.85474 D1 -2.30163 -0.00004 -0.01680 -0.27504 -0.29401 -2.59564 D2 -0.28239 0.00002 -0.01864 -0.26704 -0.28636 -0.56875 D3 1.86709 -0.00001 -0.01871 -0.26932 -0.28889 1.57820 D4 -0.29277 0.00001 -0.01923 -0.27830 -0.29759 -0.59036 D5 1.72648 0.00007 -0.02108 -0.27030 -0.28994 1.43653 D6 -2.40723 0.00004 -0.02114 -0.27258 -0.29248 -2.69971 D7 1.83893 -0.00004 -0.01686 -0.27113 -0.28876 1.55016 D8 -2.42501 0.00003 -0.01871 -0.26313 -0.28111 -2.70613 D9 -0.27553 0.00000 -0.01877 -0.26541 -0.28365 -0.55918 D10 -0.51363 0.00007 0.05108 0.25832 0.30935 -0.20429 D11 1.49979 0.00006 0.04845 0.24954 0.29952 1.79931 D12 -2.61315 0.00004 0.04533 0.25701 0.30324 -2.30991 D13 -2.51730 0.00012 0.05236 0.25919 0.30943 -2.20787 D14 -0.50388 0.00011 0.04973 0.25041 0.29960 -0.20427 D15 1.66637 0.00008 0.04661 0.25788 0.30332 1.96969 D16 1.63779 0.00010 0.04972 0.25553 0.30357 1.94136 D17 -2.63197 0.00008 0.04709 0.24675 0.29374 -2.33823 D18 -0.46172 0.00006 0.04398 0.25422 0.29746 -0.16427 D19 0.86322 -0.00002 -0.01533 0.13414 0.11645 0.97967 D20 -1.23845 -0.00002 -0.01562 0.13404 0.11770 -1.12075 D21 3.01162 -0.00003 -0.01455 0.12556 0.10975 3.12137 D22 -1.25584 -0.00004 -0.01622 0.13633 0.11956 -1.13628 D23 2.92568 -0.00004 -0.01651 0.13623 0.12080 3.04648 D24 0.89257 -0.00004 -0.01544 0.12775 0.11286 1.00542 D25 3.01388 0.00002 -0.01609 0.12817 0.11003 3.12391 D26 0.91221 0.00001 -0.01639 0.12807 0.11127 1.02348 D27 -1.12090 0.00001 -0.01531 0.11960 0.10332 -1.01758 D28 -2.49847 -0.00006 -0.03820 -0.12097 -0.16051 -2.65898 D29 0.66117 -0.00004 -0.03731 -0.10682 -0.14652 0.51465 D30 1.67295 -0.00005 -0.04436 -0.12563 -0.16932 1.50363 D31 -1.45060 -0.00002 -0.04346 -0.11148 -0.15533 -1.60593 D32 -0.34120 -0.00008 -0.04005 -0.11053 -0.15200 -0.49320 D33 2.81843 -0.00006 -0.03915 -0.09637 -0.13801 2.68042 D34 3.12080 -0.00006 0.00037 -0.01872 -0.01789 3.10291 D35 -0.03501 -0.00003 0.00185 -0.02825 -0.02653 -0.06154 D36 -0.00152 -0.00003 0.00132 -0.00360 -0.00292 -0.00445 D37 3.12585 -0.00001 0.00281 -0.01313 -0.01157 3.11428 D38 -0.73773 -0.00001 0.02461 0.02162 0.04739 -0.69034 D39 1.37037 0.00000 0.02637 0.01972 0.04595 1.41632 D40 -2.87210 0.00001 0.02309 0.02898 0.05257 -2.81954 D41 2.39053 0.00001 0.02600 0.01266 0.03925 2.42977 D42 -1.78456 0.00003 0.02776 0.01077 0.03781 -1.74675 D43 0.25615 0.00004 0.02448 0.02003 0.04442 0.30058 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.454752 0.001800 NO RMS Displacement 0.135050 0.001200 NO Predicted change in Energy=-1.704784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304899 -0.736325 0.000918 2 1 0 -1.863715 -0.917163 0.939343 3 1 0 -1.909688 -1.201492 -0.801381 4 6 0 -1.221481 0.774653 -0.262683 5 1 0 -1.204286 0.956286 -1.356134 6 1 0 -2.131806 1.272335 0.117758 7 6 0 0.056859 -1.454139 0.093101 8 1 0 0.220525 -1.786183 1.142397 9 1 0 0.022483 -2.383399 -0.509084 10 6 0 1.240232 -0.623370 -0.304191 11 1 0 2.092690 -1.173345 -0.694200 12 6 0 1.251172 0.705456 -0.149063 13 1 0 2.107652 1.323335 -0.396260 14 6 0 0.029288 1.412198 0.361978 15 1 0 -0.011884 1.330356 1.467547 16 1 0 0.062476 2.492863 0.132524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107077 0.000000 3 H 1.107174 1.764392 0.000000 4 C 1.536066 2.172458 2.160781 0.000000 5 H 2.171783 3.035436 2.336953 1.108567 0.000000 6 H 2.175349 2.353885 2.648391 1.105041 1.769898 7 C 1.542122 2.166351 2.175141 2.593888 3.082356 8 H 2.175338 2.267264 2.942439 3.257532 3.974151 9 H 2.175982 2.793838 2.283775 3.403153 3.657314 10 C 2.565841 3.356662 3.240899 2.831294 3.094764 11 H 3.495394 4.288034 4.003912 3.868415 3.980393 12 C 2.938490 3.676961 3.748734 2.476229 2.747582 13 H 4.005678 4.751360 4.762132 3.376688 3.467710 14 C 2.554715 3.056589 3.456068 1.536583 2.163670 15 H 2.845006 2.959666 3.893578 2.183032 3.087867 16 H 3.509229 3.998680 4.290672 2.181050 2.486334 6 7 8 9 10 6 H 0.000000 7 C 3.496359 0.000000 8 H 3.992227 1.112682 0.000000 9 H 4.289322 1.107850 1.767279 0.000000 10 C 3.891322 1.499463 2.117676 2.150022 0.000000 11 H 4.948433 2.200749 2.693262 2.405048 1.086859 12 C 3.440507 2.479693 2.989710 3.343698 1.337895 13 H 4.270811 3.487060 3.949407 4.254472 2.133203 14 C 2.179342 2.879053 3.297767 3.894271 2.460428 15 H 2.513835 3.106001 3.142061 4.207163 2.919571 16 H 2.510932 3.947203 4.399438 4.918453 3.359871 11 12 13 14 15 11 H 0.000000 12 C 2.129605 0.000000 13 H 2.514439 1.084638 0.000000 14 C 3.472487 1.501215 2.214141 0.000000 15 H 3.920573 2.144583 2.822456 1.109358 0.000000 16 H 4.271571 2.164974 2.414571 1.105254 1.771789 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 1.052571 -1.010964 0.007268 2 1 0 1.348938 -1.554023 0.925349 3 1 0 1.686312 -1.423306 -0.801547 4 6 0 -0.416983 -1.317971 -0.317782 5 1 0 -0.564293 -1.287440 -1.416093 6 1 0 -0.663271 -2.348100 -0.002678 7 6 0 1.375840 0.485204 0.194663 8 1 0 1.620777 0.671266 1.263984 9 1 0 2.297590 0.733879 -0.367359 10 6 0 0.270208 1.425322 -0.182362 11 1 0 0.582651 2.414239 -0.507456 12 6 0 -1.016841 1.073201 -0.085010 13 1 0 -1.834228 1.746902 -0.318346 14 6 0 -1.384725 -0.319825 0.336641 15 1 0 -1.327432 -0.400685 1.441564 16 1 0 -2.427457 -0.562537 0.062077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6582982 4.5647406 2.5691985 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 146.4532548705 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.000787 0.000702 -0.018798 Ang= -2.16 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) = -0.225845724586E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.000678550 -0.000205217 0.000579241 2 1 0.000111193 0.000420002 0.000016741 3 1 0.000189628 -0.000197354 0.000100393 4 6 -0.000672670 0.000405536 -0.000308586 5 1 -0.000103707 -0.000061381 0.000107672 6 1 0.000017543 -0.000019225 0.000065578 7 6 0.000194780 -0.001365768 -0.000496782 8 1 -0.000239489 -0.000143578 -0.000161219 9 1 0.000119445 0.000380752 -0.000303281 10 6 0.000546781 0.000998594 0.000709461 11 1 -0.000066812 0.000102534 0.000115083 12 6 -0.000128331 -0.000403016 -0.000094715 13 1 -0.000043812 -0.000039431 0.000052181 14 6 0.000562470 0.000017788 -0.000345331 15 1 0.000041831 0.000132781 0.000020277 16 1 0.000149700 -0.000023014 -0.000056714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365768 RMS 0.000378160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661706 RMS 0.000193711 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -4.07D-04 DEPred=-1.70D-04 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 1.36D+00 DXNew= 6.0000D-01 4.0798D+00 Trust test= 2.39D+00 RLast= 1.36D+00 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00155 0.00913 0.01487 0.01748 Eigenvalues --- 0.02748 0.03200 0.03731 0.04533 0.04825 Eigenvalues --- 0.05100 0.05686 0.05903 0.07446 0.08223 Eigenvalues --- 0.08928 0.09375 0.09811 0.10397 0.11848 Eigenvalues --- 0.12703 0.15993 0.16068 0.19287 0.19947 Eigenvalues --- 0.21464 0.25706 0.27662 0.29513 0.31073 Eigenvalues --- 0.31773 0.32625 0.32709 0.32863 0.32933 Eigenvalues --- 0.33071 0.33153 0.35269 0.35504 0.40361 Eigenvalues --- 0.51093 0.64339 RFO step: Lambda=-9.59685164D-04 EMin=-5.00002223D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09999730 RMS(Int)= 0.01643709 Iteration 2 RMS(Cart)= 0.01589490 RMS(Int)= 0.00169390 Iteration 3 RMS(Cart)= 0.00021592 RMS(Int)= 0.00168166 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00168166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09207 -0.00011 0.00000 0.00252 0.00252 2.09459 R2 2.09226 -0.00009 0.00000 -0.00003 -0.00003 2.09223 R3 2.90274 0.00050 0.00000 -0.00088 -0.00149 2.90126 R4 2.91419 0.00066 0.00000 -0.00359 -0.00503 2.90916 R5 2.09489 -0.00012 0.00000 0.00060 0.00060 2.09548 R6 2.08822 0.00000 0.00000 0.00242 0.00242 2.09064 R7 2.90372 0.00053 0.00000 -0.00276 -0.00177 2.90195 R8 2.10266 -0.00014 0.00000 -0.00316 -0.00316 2.09950 R9 2.09353 -0.00016 0.00000 0.00581 0.00581 2.09935 R10 2.83358 0.00057 0.00000 -0.00012 -0.00078 2.83279 R11 2.05387 -0.00015 0.00000 0.00446 0.00446 2.05832 R12 2.52825 -0.00050 0.00000 -0.00111 -0.00058 2.52768 R13 2.04967 -0.00007 0.00000 0.00453 0.00453 2.05419 R14 2.83689 -0.00022 0.00000 -0.00710 -0.00582 2.83107 R15 2.09638 0.00001 0.00000 0.00140 0.00140 2.09779 R16 2.08863 -0.00001 0.00000 0.00279 0.00279 2.09142 A1 1.84408 0.00007 0.00000 -0.00672 -0.00779 1.83629 A2 1.91087 -0.00001 0.00000 -0.00556 -0.00358 1.90729 A3 1.89550 0.00010 0.00000 0.01243 0.01464 1.91014 A4 1.89504 -0.00002 0.00000 0.00552 0.00800 1.90303 A5 1.90722 -0.00009 0.00000 -0.01019 -0.00787 1.89935 A6 2.00443 -0.00004 0.00000 0.00354 -0.00387 2.00056 A7 1.90846 -0.00011 0.00000 0.00796 0.00866 1.91711 A8 1.91686 0.00011 0.00000 -0.00343 -0.00179 1.91508 A9 1.96338 -0.00009 0.00000 -0.00054 -0.00469 1.95869 A10 1.85310 -0.00001 0.00000 -0.00666 -0.00723 1.84587 A11 1.89692 0.00003 0.00000 0.01305 0.01417 1.91109 A12 1.92169 0.00008 0.00000 -0.01038 -0.00908 1.91261 A13 1.90198 -0.00018 0.00000 -0.00767 -0.00613 1.89585 A14 1.90767 0.00019 0.00000 0.00074 0.00346 1.91113 A15 2.00773 -0.00016 0.00000 0.01976 0.01213 2.01986 A16 1.84092 0.00006 0.00000 -0.00478 -0.00572 1.83520 A17 1.87456 0.00005 0.00000 0.00822 0.01078 1.88534 A18 1.92325 0.00005 0.00000 -0.01815 -0.01595 1.90730 A19 2.01940 -0.00009 0.00000 -0.01646 -0.01409 2.00531 A20 2.12471 0.00026 0.00000 0.02875 0.02398 2.14869 A21 2.13861 -0.00017 0.00000 -0.01246 -0.01007 2.12854 A22 2.14818 -0.00007 0.00000 -0.00746 -0.00608 2.14210 A23 2.09486 0.00015 0.00000 0.01730 0.01434 2.10920 A24 2.03993 -0.00008 0.00000 -0.00943 -0.00805 2.03188 A25 1.90584 0.00020 0.00000 0.01857 0.01705 1.92289 A26 1.92231 -0.00004 0.00000 0.00453 0.00473 1.92704 A27 1.92381 0.00006 0.00000 -0.00717 -0.00652 1.91729 A28 1.91212 -0.00012 0.00000 -0.00324 -0.00338 1.90874 A29 1.94464 -0.00011 0.00000 -0.01142 -0.01047 1.93417 A30 1.85474 0.00000 0.00000 -0.00186 -0.00208 1.85265 D1 -2.59564 0.00006 0.00000 -0.11250 -0.11354 -2.70918 D2 -0.56875 0.00004 0.00000 -0.11791 -0.11832 -0.68707 D3 1.57820 0.00016 0.00000 -0.13416 -0.13448 1.44371 D4 -0.59036 0.00013 0.00000 -0.12044 -0.12036 -0.71073 D5 1.43653 0.00011 0.00000 -0.12585 -0.12515 1.31138 D6 -2.69971 0.00023 0.00000 -0.14211 -0.14131 -2.84102 D7 1.55016 -0.00003 0.00000 -0.12704 -0.12721 1.42295 D8 -2.70613 -0.00005 0.00000 -0.13245 -0.13200 -2.83812 D9 -0.55918 0.00007 0.00000 -0.14870 -0.14816 -0.70734 D10 -0.20429 0.00020 0.00000 0.25823 0.25808 0.05379 D11 1.79931 0.00028 0.00000 0.24877 0.24981 2.04913 D12 -2.30991 0.00039 0.00000 0.23995 0.24040 -2.06951 D13 -2.20787 0.00011 0.00000 0.26490 0.26368 -1.94419 D14 -0.20427 0.00019 0.00000 0.25545 0.25541 0.05114 D15 1.96969 0.00029 0.00000 0.24662 0.24600 2.21569 D16 1.94136 0.00023 0.00000 0.26302 0.26196 2.20332 D17 -2.33823 0.00031 0.00000 0.25356 0.25369 -2.08454 D18 -0.16427 0.00042 0.00000 0.24473 0.24428 0.08002 D19 0.97967 -0.00022 0.00000 -0.01902 -0.02022 0.95945 D20 -1.12075 -0.00017 0.00000 -0.02950 -0.02996 -1.15072 D21 3.12137 -0.00018 0.00000 -0.02566 -0.02634 3.09504 D22 -1.13628 -0.00004 0.00000 -0.03769 -0.03798 -1.17426 D23 3.04648 0.00001 0.00000 -0.04818 -0.04773 2.99876 D24 1.00542 0.00000 0.00000 -0.04433 -0.04410 0.96133 D25 3.12391 -0.00008 0.00000 -0.03140 -0.03227 3.09164 D26 1.02348 -0.00003 0.00000 -0.04188 -0.04201 0.98147 D27 -1.01758 -0.00004 0.00000 -0.03804 -0.03838 -1.05596 D28 -2.65898 -0.00024 0.00000 -0.19167 -0.19199 -2.85096 D29 0.51465 -0.00037 0.00000 -0.18534 -0.18616 0.32849 D30 1.50363 0.00006 0.00000 -0.20084 -0.20032 1.30331 D31 -1.60593 -0.00006 0.00000 -0.19451 -0.19449 -1.80042 D32 -0.49320 -0.00006 0.00000 -0.19040 -0.19122 -0.68442 D33 2.68042 -0.00019 0.00000 -0.18407 -0.18539 2.49504 D34 3.10291 0.00009 0.00000 -0.01322 -0.01287 3.09004 D35 -0.06154 0.00007 0.00000 0.00847 0.00866 -0.05288 D36 -0.00445 -0.00004 0.00000 -0.00645 -0.00663 -0.01107 D37 3.11428 -0.00006 0.00000 0.01523 0.01491 3.12919 D38 -0.69034 0.00011 0.00000 0.09263 0.09313 -0.59721 D39 1.41632 0.00011 0.00000 0.10770 0.10756 1.52388 D40 -2.81954 -0.00004 0.00000 0.09651 0.09672 -2.72281 D41 2.42977 0.00009 0.00000 0.11299 0.11337 2.54314 D42 -1.74675 0.00009 0.00000 0.12807 0.12779 -1.61895 D43 0.30058 -0.00006 0.00000 0.11688 0.11696 0.41753 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.429019 0.001800 NO RMS Displacement 0.110199 0.001200 NO Predicted change in Energy=-1.136395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299591 -0.732037 0.068993 2 1 0 -1.746372 -0.848963 1.076607 3 1 0 -2.006965 -1.229983 -0.622003 4 6 0 -1.223909 0.760700 -0.281850 5 1 0 -1.215400 0.888508 -1.383309 6 1 0 -2.137074 1.274501 0.073232 7 6 0 0.049258 -1.472234 0.017493 8 1 0 0.209456 -1.985880 0.989524 9 1 0 -0.003271 -2.286775 -0.736111 10 6 0 1.249934 -0.618479 -0.259332 11 1 0 2.138588 -1.164774 -0.572780 12 6 0 1.256338 0.708902 -0.094518 13 1 0 2.143789 1.316515 -0.252245 14 6 0 0.015273 1.437251 0.322229 15 1 0 -0.050807 1.447670 1.430314 16 1 0 0.056371 2.497143 0.006328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108409 0.000000 3 H 1.107160 1.760216 0.000000 4 C 1.535279 2.170113 2.166033 0.000000 5 H 2.177713 3.058091 2.386245 1.108882 0.000000 6 H 2.174302 2.380863 2.602445 1.106320 1.766348 7 C 1.539461 2.175885 2.166955 2.587771 3.022368 8 H 2.167193 2.263940 2.842697 3.348826 3.990321 9 H 2.178498 2.896834 2.268176 3.314124 3.459848 10 C 2.573086 3.288724 3.333595 2.832409 3.100356 11 H 3.524232 4.232391 4.146359 3.885676 4.015241 12 C 2.938676 3.579769 3.832318 2.487851 2.793337 13 H 4.019530 4.646342 4.883660 3.413385 3.570244 14 C 2.549275 2.983162 3.477809 1.535645 2.173600 15 H 2.857233 2.876556 3.899793 2.186230 3.096032 16 H 3.502880 3.948646 4.306231 2.176557 2.477136 6 7 8 9 10 6 H 0.000000 7 C 3.511083 0.000000 8 H 4.120179 1.111009 0.000000 9 H 4.229756 1.110926 1.764542 0.000000 10 C 3.894328 1.499050 2.124152 2.140340 0.000000 11 H 4.964744 2.192774 2.614682 2.423453 1.089218 12 C 3.444312 2.495384 3.087549 3.312452 1.337589 13 H 4.293423 3.498134 4.023612 4.222286 2.131485 14 C 2.172806 2.925597 3.492966 3.871537 2.467514 15 H 2.494828 3.245291 3.471498 4.317608 2.969142 16 H 2.512077 3.969400 4.592125 4.841555 3.346979 11 12 13 14 15 11 H 0.000000 12 C 2.125503 0.000000 13 H 2.501912 1.087033 0.000000 14 C 3.475635 1.498136 2.207980 0.000000 15 H 3.953568 2.139981 2.768475 1.110102 0.000000 16 H 4.252133 2.155899 2.412065 1.106732 1.772178 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 0.995985 -1.058020 0.085686 2 1 0 1.172257 -1.514558 1.080207 3 1 0 1.663722 -1.605117 -0.607579 4 6 0 -0.462326 -1.297098 -0.330552 5 1 0 -0.548331 -1.265570 -1.435644 6 1 0 -0.772953 -2.316645 -0.033940 7 6 0 1.419201 0.421752 0.118856 8 1 0 1.848371 0.645720 1.118852 9 1 0 2.252124 0.585388 -0.597817 10 6 0 0.330651 1.416172 -0.151955 11 1 0 0.676858 2.417062 -0.406424 12 6 0 -0.970073 1.121991 -0.048410 13 1 0 -1.753551 1.859969 -0.200695 14 6 0 -1.419104 -0.267210 0.287601 15 1 0 -1.455217 -0.385619 1.390778 16 1 0 -2.449293 -0.446158 -0.075088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6655551 4.5460121 2.5403587 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 146.2948895727 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.002066 0.002302 0.022946 Ang= 2.65 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) = -0.305265349976E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.001638444 0.000551138 0.000033840 2 1 0.001424530 0.000525882 -0.000161418 3 1 -0.000432085 0.000422734 -0.000158435 4 6 -0.001732359 0.000411998 0.000244963 5 1 0.001090342 -0.000627766 0.000782020 6 1 -0.000242765 -0.000393350 -0.000139279 7 6 0.000428692 -0.002057224 -0.001589494 8 1 0.000677678 -0.000260670 0.000354672 9 1 -0.000188613 0.001160576 0.000030827 10 6 0.001349869 0.000888528 0.001966191 11 1 -0.000453775 0.000338450 -0.000099768 12 6 0.000787289 -0.001769888 0.000060214 13 1 -0.000637421 -0.000494166 -0.000433696 14 6 -0.000076222 0.001392367 -0.000817268 15 1 -0.000301436 -0.000203451 -0.000335790 16 1 -0.000055280 0.000114842 0.000262420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057224 RMS 0.000850173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550034 RMS 0.000421478 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -7.94D-04 DEPred=-1.14D-03 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.0091D+00 3.0506D+00 Trust test= 6.99D-01 RLast= 1.02D+00 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.01218 -0.00001 0.00894 0.01057 0.01737 Eigenvalues --- 0.02052 0.03150 0.03447 0.04219 0.04639 Eigenvalues --- 0.04924 0.05575 0.05853 0.06663 0.08226 Eigenvalues --- 0.09008 0.09363 0.09597 0.10477 0.11845 Eigenvalues --- 0.12728 0.15970 0.16039 0.19203 0.19494 Eigenvalues --- 0.21342 0.25238 0.27631 0.28314 0.31144 Eigenvalues --- 0.31564 0.32568 0.32643 0.32822 0.32937 Eigenvalues --- 0.33067 0.33117 0.35181 0.35505 0.40349 Eigenvalues --- 0.50488 0.64230 Eigenvalue 2 is -1.38D-05 should be greater than 0.000000 Eigenvector: D13 D16 D14 D10 D17 1 0.25468 0.25410 0.24608 0.24597 0.24549 D11 D15 D18 D12 D30 1 0.23737 0.23257 0.23198 0.22386 -0.21228 Use linear search instead of GDIIS. RFO step: Lambda=-1.25326788D-02 EMin=-1.21754295D-02 I= 1 Eig= -1.22D-02 Dot1= -1.26D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.26D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.04D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05378383 RMS(Int)= 0.00256969 Iteration 2 RMS(Cart)= 0.00243622 RMS(Int)= 0.00063298 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00063296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09459 -0.00078 0.00000 -0.02225 -0.02225 2.07234 R2 2.09223 0.00018 0.00000 0.00669 0.00669 2.09892 R3 2.90126 -0.00061 0.00000 -0.02926 -0.02954 2.87171 R4 2.90916 0.00155 0.00000 0.01841 0.01812 2.92727 R5 2.09548 -0.00084 0.00000 -0.01862 -0.01862 2.07687 R6 2.09064 -0.00003 0.00000 -0.00333 -0.00333 2.08731 R7 2.90195 0.00014 0.00000 -0.00661 -0.00648 2.89547 R8 2.09950 0.00053 0.00000 0.02675 0.02675 2.12625 R9 2.09935 -0.00086 0.00000 -0.02901 -0.02901 2.07034 R10 2.83279 0.00013 0.00000 -0.01263 -0.01262 2.82018 R11 2.05832 -0.00051 0.00000 -0.01054 -0.01054 2.04779 R12 2.52768 -0.00117 0.00000 -0.00953 -0.00930 2.51837 R13 2.05419 -0.00073 0.00000 -0.01924 -0.01924 2.03496 R14 2.83107 0.00108 0.00000 0.04542 0.04566 2.87672 R15 2.09779 -0.00032 0.00000 -0.01155 -0.01155 2.08624 R16 2.09142 0.00003 0.00000 -0.00141 -0.00141 2.09001 A1 1.83629 0.00038 0.00000 0.03979 0.04075 1.87704 A2 1.90729 -0.00001 0.00000 0.00423 0.00384 1.91113 A3 1.91014 -0.00035 0.00000 -0.06705 -0.06675 1.84338 A4 1.90303 -0.00053 0.00000 -0.04717 -0.04784 1.85520 A5 1.89935 0.00027 0.00000 0.05668 0.05734 1.95669 A6 2.00056 0.00025 0.00000 0.01613 0.01592 2.01648 A7 1.91711 -0.00040 0.00000 -0.04021 -0.04219 1.87492 A8 1.91508 0.00002 0.00000 -0.00306 -0.00394 1.91114 A9 1.95869 0.00003 0.00000 0.00132 0.00084 1.95953 A10 1.84587 0.00031 0.00000 0.04771 0.04890 1.89477 A11 1.91109 -0.00015 0.00000 -0.05785 -0.05921 1.85188 A12 1.91261 0.00021 0.00000 0.05480 0.05478 1.96738 A13 1.89585 0.00048 0.00000 0.05352 0.05311 1.94896 A14 1.91113 -0.00010 0.00000 -0.02766 -0.02772 1.88341 A15 2.01986 -0.00030 0.00000 -0.01128 -0.01085 2.00901 A16 1.83520 0.00016 0.00000 0.02273 0.02317 1.85837 A17 1.88534 -0.00043 0.00000 -0.06189 -0.06166 1.82368 A18 1.90730 0.00023 0.00000 0.02783 0.02777 1.93507 A19 2.00531 0.00005 0.00000 0.00776 0.00615 2.01146 A20 2.14869 0.00003 0.00000 -0.00905 -0.00959 2.13911 A21 2.12854 -0.00007 0.00000 0.00441 0.00277 2.13131 A22 2.14210 -0.00045 0.00000 -0.02376 -0.02552 2.11658 A23 2.10920 0.00054 0.00000 0.02576 0.02538 2.13458 A24 2.03188 -0.00009 0.00000 -0.00211 -0.00405 2.02783 A25 1.92289 -0.00008 0.00000 -0.02876 -0.02830 1.89459 A26 1.92704 -0.00032 0.00000 -0.03546 -0.03547 1.89158 A27 1.91729 0.00014 0.00000 0.01878 0.01854 1.93583 A28 1.90874 -0.00002 0.00000 0.01201 0.01063 1.91937 A29 1.93417 0.00030 0.00000 0.03370 0.03350 1.96767 A30 1.85265 -0.00002 0.00000 0.00073 0.00071 1.85336 D1 -2.70918 -0.00065 0.00000 -0.20826 -0.20794 -2.91712 D2 -0.68707 -0.00049 0.00000 -0.17545 -0.17552 -0.86259 D3 1.44371 -0.00019 0.00000 -0.10679 -0.10709 1.33662 D4 -0.71073 -0.00049 0.00000 -0.18424 -0.18365 -0.89438 D5 1.31138 -0.00033 0.00000 -0.15143 -0.15122 1.16016 D6 -2.84102 -0.00003 0.00000 -0.08277 -0.08280 -2.92382 D7 1.42295 -0.00036 0.00000 -0.13502 -0.13485 1.28810 D8 -2.83812 -0.00020 0.00000 -0.10221 -0.10242 -2.94054 D9 -0.70734 0.00010 0.00000 -0.03355 -0.03400 -0.74134 D10 0.05379 0.00005 0.00000 0.01504 0.01449 0.06828 D11 2.04913 0.00045 0.00000 0.05629 0.05576 2.10489 D12 -2.06951 0.00046 0.00000 0.06243 0.06237 -2.00713 D13 -1.94419 -0.00035 0.00000 -0.02711 -0.02670 -1.97090 D14 0.05114 0.00004 0.00000 0.01413 0.01457 0.06571 D15 2.21569 0.00005 0.00000 0.02028 0.02118 2.23687 D16 2.20332 -0.00005 0.00000 -0.01995 -0.02011 2.18321 D17 -2.08454 0.00035 0.00000 0.02130 0.02116 -2.06337 D18 0.08002 0.00036 0.00000 0.02745 0.02777 0.10779 D19 0.95945 -0.00064 0.00000 -0.00249 -0.00196 0.95749 D20 -1.15072 -0.00034 0.00000 0.02438 0.02400 -1.12672 D21 3.09504 -0.00022 0.00000 0.03322 0.03336 3.12840 D22 -1.17426 -0.00003 0.00000 0.08874 0.08849 -1.08577 D23 2.99876 0.00026 0.00000 0.11561 0.11445 3.11321 D24 0.96133 0.00038 0.00000 0.12446 0.12381 1.08514 D25 3.09164 -0.00044 0.00000 0.03321 0.03417 3.12581 D26 0.98147 -0.00015 0.00000 0.06008 0.06014 1.04161 D27 -1.05596 -0.00002 0.00000 0.06893 0.06950 -0.98646 D28 -2.85096 0.00003 0.00000 0.07094 0.07100 -2.77996 D29 0.32849 -0.00049 0.00000 -0.02116 -0.02083 0.30766 D30 1.30331 -0.00006 0.00000 0.05660 0.05603 1.35934 D31 -1.80042 -0.00057 0.00000 -0.03550 -0.03581 -1.83623 D32 -0.68442 -0.00014 0.00000 0.04825 0.04826 -0.63615 D33 2.49504 -0.00065 0.00000 -0.04385 -0.04357 2.45146 D34 3.09004 0.00042 0.00000 0.10757 0.10652 -3.08662 D35 -0.05288 0.00010 0.00000 0.00591 0.00579 -0.04708 D36 -0.01107 -0.00014 0.00000 0.00907 0.00840 -0.00267 D37 3.12919 -0.00046 0.00000 -0.09260 -0.09233 3.03687 D38 -0.59721 0.00035 0.00000 0.00539 0.00503 -0.59218 D39 1.52388 -0.00012 0.00000 -0.04922 -0.04935 1.47453 D40 -2.72281 0.00002 0.00000 -0.02140 -0.02125 -2.74406 D41 2.54314 0.00004 0.00000 -0.09013 -0.09091 2.45223 D42 -1.61895 -0.00042 0.00000 -0.14473 -0.14530 -1.76425 D43 0.41753 -0.00028 0.00000 -0.11691 -0.11719 0.30034 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.246153 0.001800 NO RMS Displacement 0.054068 0.001200 NO Predicted change in Energy=-3.413654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294149 -0.712891 0.071825 2 1 0 -1.655970 -0.824073 1.101064 3 1 0 -2.057055 -1.158489 -0.601278 4 6 0 -1.221590 0.762790 -0.283734 5 1 0 -1.085142 0.832786 -1.372012 6 1 0 -2.174288 1.253718 -0.016516 7 6 0 0.050638 -1.479787 0.017387 8 1 0 0.272379 -1.999155 0.990567 9 1 0 -0.040062 -2.265616 -0.740593 10 6 0 1.252867 -0.632713 -0.236169 11 1 0 2.118202 -1.161038 -0.618726 12 6 0 1.247580 0.689138 -0.066813 13 1 0 2.111675 1.286496 -0.303700 14 6 0 -0.004696 1.451860 0.342391 15 1 0 -0.118299 1.428908 1.440282 16 1 0 0.033528 2.520132 0.058593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096635 0.000000 3 H 1.110698 1.780638 0.000000 4 C 1.519645 2.150461 2.118998 0.000000 5 H 2.125433 3.031028 2.346023 1.099030 0.000000 6 H 2.156386 2.415544 2.484841 1.104558 1.789076 7 C 1.549047 2.125283 2.219989 2.595840 2.927185 8 H 2.225438 2.260876 2.943969 3.388824 3.929953 9 H 2.154927 2.842693 2.305081 3.282677 3.330311 10 C 2.566824 3.207202 3.371251 2.841237 2.983975 11 H 3.510247 4.161201 4.175294 3.868791 3.847620 12 C 2.906079 3.476255 3.823610 2.479775 2.676896 13 H 3.967141 4.541257 4.841985 3.374215 3.400997 14 C 2.534175 2.912415 3.452044 1.532214 2.118913 15 H 2.800464 2.748713 3.823789 2.152486 3.033009 16 H 3.495046 3.889069 4.282316 2.186495 2.478950 6 7 8 9 10 6 H 0.000000 7 C 3.524697 0.000000 8 H 4.193039 1.125163 0.000000 9 H 4.179104 1.095576 1.779195 0.000000 10 C 3.918196 1.492374 2.081683 2.143008 0.000000 11 H 4.961771 2.186564 2.588306 2.427560 1.083642 12 C 3.468496 2.478708 3.048932 3.292806 1.332666 13 H 4.295699 3.464577 3.981663 4.175925 2.103681 14 C 2.207986 2.950125 3.522273 3.872173 2.502327 15 H 2.525875 3.242479 3.479438 4.290902 2.990128 16 H 2.546350 4.000168 4.620561 4.852576 3.393244 11 12 13 14 15 11 H 0.000000 12 C 2.117956 0.000000 13 H 2.467733 1.076853 0.000000 14 C 3.501096 1.522297 2.218965 0.000000 15 H 3.993653 2.164306 2.834526 1.103992 0.000000 16 H 4.284348 2.200498 2.443729 1.105988 1.767169 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 0.554486 -1.324963 0.088509 2 1 0 0.563767 -1.725051 1.109514 3 1 0 0.937145 -2.119980 -0.586154 4 6 0 -0.879175 -1.057099 -0.338326 5 1 0 -0.872589 -0.884138 -1.423641 6 1 0 -1.498915 -1.946850 -0.127820 7 6 0 1.485053 -0.086915 0.117259 8 1 0 1.974601 0.041570 1.122161 9 1 0 2.293277 -0.256106 -0.602765 10 6 0 0.809640 1.219017 -0.138747 11 1 0 1.461768 2.020463 -0.465388 12 6 0 -0.509746 1.376350 -0.036447 13 1 0 -0.980874 2.314977 -0.274417 14 6 0 -1.443832 0.220120 0.292193 15 1 0 -1.494693 0.075505 1.385489 16 1 0 -2.482041 0.400547 -0.043628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6816056 4.5568085 2.5520437 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 146.5520783882 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984662 -0.000614 0.001376 0.174465 Ang= -20.10 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) = 0.407055641944E-03 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002190537 -0.009875488 0.007251159 2 1 -0.006396346 -0.000072868 0.005071686 3 1 0.003824653 -0.005185614 0.002536373 4 6 0.004655170 0.004821894 -0.005617555 5 1 -0.004552766 0.003217039 -0.008271739 6 1 0.002260377 0.002372320 0.000002259 7 6 -0.002429880 -0.000539649 0.004362653 8 1 -0.007805584 0.001240960 -0.004292574 9 1 0.001802575 -0.004822415 -0.003815227 10 6 -0.003301414 0.001468364 -0.006307745 11 1 0.003193060 -0.001520577 0.001868751 12 6 -0.010514568 0.013795485 -0.000561572 13 1 0.003837756 0.004482182 0.002513015 14 6 0.007825207 -0.007923766 0.003031037 15 1 0.003130358 0.001134616 0.003316685 16 1 0.002280866 -0.002592484 -0.001087208 ------------------------------------------------------------------- Cartesian Forces: Max 0.013795485 RMS 0.004964362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014617330 RMS 0.003600091 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 18 17 ITU= 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86534. Iteration 1 RMS(Cart)= 0.04690560 RMS(Int)= 0.00184860 Iteration 2 RMS(Cart)= 0.00182127 RMS(Int)= 0.00007348 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00007347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07234 0.00688 0.01925 0.00000 0.01925 2.09159 R2 2.09892 -0.00208 -0.00579 0.00000 -0.00579 2.09313 R3 2.87171 0.01455 0.02557 0.00000 0.02560 2.89731 R4 2.92727 -0.00477 -0.01568 0.00000 -0.01564 2.91163 R5 2.07687 0.00783 0.01611 0.00000 0.01611 2.09298 R6 2.08731 -0.00089 0.00288 0.00000 0.00288 2.09019 R7 2.89547 0.00462 0.00561 0.00000 0.00559 2.90106 R8 2.12625 -0.00582 -0.02315 0.00000 -0.02315 2.10310 R9 2.07034 0.00595 0.02510 0.00000 0.02510 2.09544 R10 2.82018 0.00752 0.01092 0.00000 0.01092 2.83109 R11 2.04779 0.00263 0.00912 0.00000 0.00912 2.05690 R12 2.51837 0.00705 0.00805 0.00000 0.00803 2.52640 R13 2.03496 0.00501 0.01665 0.00000 0.01665 2.05160 R14 2.87672 -0.01462 -0.03951 0.00000 -0.03954 2.83719 R15 2.08624 0.00295 0.00999 0.00000 0.00999 2.09623 R16 2.09001 -0.00215 0.00122 0.00000 0.00122 2.09123 A1 1.87704 -0.00176 -0.03526 0.00000 -0.03537 1.84166 A2 1.91113 0.00095 -0.00332 0.00000 -0.00328 1.90785 A3 1.84338 0.00298 0.05777 0.00000 0.05773 1.90111 A4 1.85520 0.00439 0.04139 0.00000 0.04147 1.89667 A5 1.95669 -0.00284 -0.04961 0.00000 -0.04969 1.90699 A6 2.01648 -0.00373 -0.01378 0.00000 -0.01376 2.00272 A7 1.87492 0.00254 0.03651 0.00000 0.03674 1.91166 A8 1.91114 0.00038 0.00341 0.00000 0.00351 1.91465 A9 1.95953 -0.00047 -0.00073 0.00000 -0.00067 1.95886 A10 1.89477 -0.00184 -0.04232 0.00000 -0.04245 1.85231 A11 1.85188 0.00094 0.05124 0.00000 0.05140 1.90328 A12 1.96738 -0.00139 -0.04740 0.00000 -0.04740 1.91998 A13 1.94896 -0.00513 -0.04596 0.00000 -0.04591 1.90305 A14 1.88341 0.00256 0.02399 0.00000 0.02400 1.90741 A15 2.00901 -0.00080 0.00939 0.00000 0.00934 2.01835 A16 1.85837 -0.00046 -0.02005 0.00000 -0.02010 1.83827 A17 1.82368 0.00405 0.05336 0.00000 0.05333 1.87701 A18 1.93507 -0.00034 -0.02403 0.00000 -0.02403 1.91104 A19 2.01146 -0.00103 -0.00532 0.00000 -0.00513 2.00633 A20 2.13911 0.00257 0.00830 0.00000 0.00836 2.14747 A21 2.13131 -0.00141 -0.00240 0.00000 -0.00221 2.12910 A22 2.11658 0.00326 0.02209 0.00000 0.02230 2.13888 A23 2.13458 -0.00176 -0.02196 0.00000 -0.02192 2.11266 A24 2.02783 -0.00134 0.00350 0.00000 0.00372 2.03155 A25 1.89459 0.00175 0.02449 0.00000 0.02444 1.91902 A26 1.89158 0.00230 0.03069 0.00000 0.03069 1.92227 A27 1.93583 0.00035 -0.01604 0.00000 -0.01601 1.91981 A28 1.91937 -0.00058 -0.00920 0.00000 -0.00904 1.91033 A29 1.96767 -0.00382 -0.02899 0.00000 -0.02897 1.93870 A30 1.85336 0.00017 -0.00061 0.00000 -0.00061 1.85275 D1 -2.91712 0.00290 0.17994 0.00000 0.17991 -2.73722 D2 -0.86259 0.00234 0.15188 0.00000 0.15189 -0.71070 D3 1.33662 0.00047 0.09267 0.00000 0.09270 1.42933 D4 -0.89438 0.00366 0.15892 0.00000 0.15886 -0.73552 D5 1.16016 0.00310 0.13086 0.00000 0.13084 1.29100 D6 -2.92382 0.00123 0.07165 0.00000 0.07165 -2.85216 D7 1.28810 0.00083 0.11669 0.00000 0.11667 1.40477 D8 -2.94054 0.00027 0.08863 0.00000 0.08865 -2.85189 D9 -0.74134 -0.00160 0.02942 0.00000 0.02947 -0.71187 D10 0.06828 0.00155 -0.01254 0.00000 -0.01248 0.05581 D11 2.10489 -0.00033 -0.04825 0.00000 -0.04819 2.05670 D12 -2.00713 0.00066 -0.05397 0.00000 -0.05397 -2.06110 D13 -1.97090 0.00336 0.02311 0.00000 0.02306 -1.94784 D14 0.06571 0.00147 -0.01260 0.00000 -0.01266 0.05305 D15 2.23687 0.00247 -0.01833 0.00000 -0.01843 2.21844 D16 2.18321 0.00264 0.01740 0.00000 0.01742 2.20063 D17 -2.06337 0.00075 -0.01831 0.00000 -0.01830 -2.08167 D18 0.10779 0.00175 -0.02403 0.00000 -0.02407 0.08372 D19 0.95749 0.00412 0.00170 0.00000 0.00164 0.95913 D20 -1.12672 0.00250 -0.02077 0.00000 -0.02072 -1.14744 D21 3.12840 0.00075 -0.02887 0.00000 -0.02888 3.09952 D22 -1.08577 0.00074 -0.07657 0.00000 -0.07654 -1.16232 D23 3.11321 -0.00088 -0.09904 0.00000 -0.09891 3.01430 D24 1.08514 -0.00263 -0.10714 0.00000 -0.10707 0.97807 D25 3.12581 0.00317 -0.02957 0.00000 -0.02968 3.09613 D26 1.04161 0.00155 -0.05204 0.00000 -0.05205 0.98956 D27 -0.98646 -0.00020 -0.06014 0.00000 -0.06021 -1.04667 D28 -2.77996 -0.00273 -0.06144 0.00000 -0.06145 -2.84141 D29 0.30766 -0.00012 0.01803 0.00000 0.01799 0.32565 D30 1.35934 0.00130 -0.04848 0.00000 -0.04842 1.31092 D31 -1.83623 0.00390 0.03098 0.00000 0.03102 -1.80520 D32 -0.63615 -0.00018 -0.04177 0.00000 -0.04177 -0.67792 D33 2.45146 0.00242 0.03770 0.00000 0.03767 2.48914 D34 -3.08662 -0.00183 -0.09218 0.00000 -0.09206 3.10450 D35 -0.04708 -0.00003 -0.00501 0.00000 -0.00500 -0.05208 D36 -0.00267 0.00097 -0.00727 0.00000 -0.00719 -0.00987 D37 3.03687 0.00278 0.07989 0.00000 0.07987 3.11673 D38 -0.59218 -0.00179 -0.00436 0.00000 -0.00432 -0.59649 D39 1.47453 0.00170 0.04271 0.00000 0.04273 1.51725 D40 -2.74406 -0.00092 0.01839 0.00000 0.01837 -2.72569 D41 2.45223 0.00019 0.07867 0.00000 0.07876 2.53099 D42 -1.76425 0.00368 0.12573 0.00000 0.12580 -1.63845 D43 0.30034 0.00106 0.10141 0.00000 0.10145 0.40179 Item Value Threshold Converged? Maximum Force 0.014617 0.000450 NO RMS Force 0.003600 0.000300 NO Maximum Displacement 0.212988 0.001800 NO RMS Displacement 0.046805 0.001200 NO Predicted change in Energy=-1.096649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298863 -0.729485 0.069404 2 1 0 -1.734259 -0.845662 1.080340 3 1 0 -2.013846 -1.220555 -0.619441 4 6 0 -1.223592 0.760988 -0.282022 5 1 0 -1.197850 0.881026 -1.382752 6 1 0 -2.142517 1.271929 0.061396 7 6 0 0.049474 -1.473302 0.017494 8 1 0 0.217932 -1.987738 0.989891 9 1 0 -0.008284 -2.284011 -0.736816 10 6 0 1.250335 -0.620376 -0.256194 11 1 0 2.136040 -1.164416 -0.579160 12 6 0 1.255177 0.706251 -0.090748 13 1 0 2.139782 1.312669 -0.259253 14 6 0 0.012613 1.439251 0.325032 15 1 0 -0.059914 1.445157 1.431922 16 1 0 0.053390 2.500338 0.013477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106823 0.000000 3 H 1.107637 1.762943 0.000000 4 C 1.533191 2.167519 2.159830 0.000000 5 H 2.170877 3.055488 2.380154 1.107555 0.000000 6 H 2.171974 2.385186 2.587000 1.106083 1.769397 7 C 1.540770 2.169165 2.174133 2.588911 3.009878 8 H 2.175124 2.263530 2.856458 3.354289 3.982924 9 H 2.175348 2.889618 2.273102 3.309960 3.442348 10 C 2.572222 3.277938 3.338718 2.833575 3.084955 11 H 3.522550 4.223121 4.150461 3.883632 3.993046 12 C 2.934298 3.566036 3.831267 2.486741 2.777978 13 H 4.012815 4.632612 4.878481 3.408395 3.548007 14 C 2.547299 2.973699 3.474642 1.535174 2.166418 15 H 2.849652 2.859178 3.889982 2.181705 3.087966 16 H 3.501923 3.940761 4.303381 2.177921 2.477343 6 7 8 9 10 6 H 0.000000 7 C 3.513267 0.000000 8 H 4.130285 1.112915 0.000000 9 H 4.223364 1.108859 1.766485 0.000000 10 C 3.897836 1.498151 2.118552 2.140748 0.000000 11 H 4.965092 2.192068 2.611306 2.424144 1.088467 12 C 3.447820 2.493169 3.082408 3.309895 1.336913 13 H 4.294480 3.493940 4.018278 4.216439 2.127860 14 C 2.177634 2.928977 3.496920 3.871775 2.472214 15 H 2.499117 3.244993 3.472371 4.314254 2.972022 16 H 2.516603 3.973644 4.596007 4.843216 3.353245 11 12 13 14 15 11 H 0.000000 12 C 2.124585 0.000000 13 H 2.497660 1.085662 0.000000 14 C 3.479308 1.501375 2.209583 0.000000 15 H 3.959361 2.143355 2.777821 1.109279 0.000000 16 H 4.256650 2.161921 2.416189 1.106632 1.771505 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 0.941337 -1.103985 0.086028 2 1 0 1.092004 -1.557095 1.084551 3 1 0 1.577027 -1.691531 -0.605020 4 6 0 -0.524160 -1.273057 -0.331596 5 1 0 -0.603234 -1.219649 -1.435033 6 1 0 -0.879207 -2.281068 -0.046511 7 6 0 1.438638 0.353959 0.118635 8 1 0 1.876704 0.565778 1.119539 9 1 0 2.276093 0.471397 -0.598614 10 6 0 0.399838 1.399479 -0.150135 11 1 0 0.792463 2.379646 -0.414483 12 6 0 -0.912568 1.166591 -0.046748 13 1 0 -1.657573 1.939093 -0.210667 14 6 0 -1.432163 -0.201586 0.288275 15 1 0 -1.469019 -0.323159 1.390256 16 1 0 -2.470796 -0.331825 -0.070771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6624644 4.5520935 2.5418830 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 146.3260711576 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.000125 0.000165 0.024041 Ang= -2.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988572 0.000486 -0.001207 -0.150743 Ang= 17.34 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) = -0.313750469937E-02 A.U. after 8 cycles NFock= 7 Conv=0.94D-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 -0.001017360 -0.000845172 0.001011289 2 1 0.000357190 0.000444716 0.000457692 3 1 0.000182327 -0.000274472 0.000246081 4 6 -0.000870125 0.000949740 -0.000595590 5 1 0.000270835 -0.000092876 -0.000287686 6 1 0.000115990 -0.000042257 -0.000129152 7 6 -0.000043072 -0.001818225 -0.000763106 8 1 -0.000457822 -0.000019369 -0.000351282 9 1 0.000104468 0.000369670 -0.000455394 10 6 0.000716109 0.000969399 0.000817766 11 1 0.000011904 0.000102978 0.000201183 12 6 -0.000821285 0.000374432 -0.000035012 13 1 -0.000073288 0.000141312 0.000014024 14 6 0.001081155 0.000037857 -0.000331325 15 1 0.000182119 -0.000025148 0.000116292 16 1 0.000260855 -0.000272586 0.000084219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818225 RMS 0.000554449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297251 RMS 0.000305986 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 17 19 ITU= 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00001 0.00574 0.00907 0.01613 0.01738 Eigenvalues --- 0.02836 0.03237 0.03818 0.04580 0.04904 Eigenvalues --- 0.04980 0.05650 0.05872 0.07511 0.08209 Eigenvalues --- 0.09108 0.09404 0.10002 0.10545 0.11890 Eigenvalues --- 0.12725 0.16019 0.16136 0.19203 0.19656 Eigenvalues --- 0.21564 0.25951 0.27667 0.30569 0.31409 Eigenvalues --- 0.32346 0.32643 0.32685 0.32937 0.33046 Eigenvalues --- 0.33109 0.35098 0.35505 0.36219 0.40591 Eigenvalues --- 0.51402 0.64924 RFO step: Lambda=-1.04541750D-03 EMin=-1.42809862D-05 Quartic linear search produced a step of -0.00038. Iteration 1 RMS(Cart)= 0.09981297 RMS(Int)= 0.01393448 Iteration 2 RMS(Cart)= 0.01404309 RMS(Int)= 0.00165505 Iteration 3 RMS(Cart)= 0.00015868 RMS(Int)= 0.00164870 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00164870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09159 0.00023 0.00000 -0.00109 -0.00108 2.09051 R2 2.09313 -0.00015 0.00000 0.00096 0.00096 2.09409 R3 2.89731 0.00130 0.00000 -0.00243 -0.00277 2.89454 R4 2.91163 0.00059 0.00000 -0.00113 -0.00245 2.90918 R5 2.09298 0.00028 0.00000 -0.00254 -0.00254 2.09044 R6 2.09019 -0.00016 0.00000 0.00186 0.00186 2.09205 R7 2.90106 0.00069 0.00000 -0.00109 -0.00035 2.90071 R8 2.10310 -0.00037 0.00000 0.00000 0.00000 2.10310 R9 2.09544 0.00003 0.00000 0.00088 0.00088 2.09632 R10 2.83109 0.00107 0.00000 -0.00102 -0.00180 2.82930 R11 2.05690 -0.00010 0.00000 0.00224 0.00224 2.05915 R12 2.52640 -0.00011 0.00000 -0.00302 -0.00256 2.52384 R13 2.05160 0.00002 0.00000 0.00135 0.00135 2.05295 R14 2.83719 -0.00116 0.00000 -0.00185 -0.00054 2.83665 R15 2.09623 0.00010 0.00000 -0.00014 -0.00014 2.09609 R16 2.09123 -0.00028 0.00000 0.00234 0.00234 2.09357 A1 1.84166 0.00010 0.00000 0.00098 -0.00004 1.84162 A2 1.90785 0.00012 0.00000 -0.00085 0.00109 1.90894 A3 1.90111 0.00009 0.00000 0.00734 0.00914 1.91026 A4 1.89667 0.00009 0.00000 0.00013 0.00232 1.89899 A5 1.90699 -0.00012 0.00000 -0.00336 -0.00106 1.90593 A6 2.00272 -0.00026 0.00000 -0.00388 -0.01068 1.99204 A7 1.91166 -0.00004 0.00000 0.00101 0.00186 1.91352 A8 1.91465 0.00006 0.00000 -0.00228 -0.00084 1.91381 A9 1.95886 -0.00004 0.00000 -0.00163 -0.00547 1.95339 A10 1.85231 0.00005 0.00000 0.00111 0.00052 1.85283 A11 1.90328 -0.00004 0.00000 0.00592 0.00679 1.91007 A12 1.91998 0.00001 0.00000 -0.00389 -0.00246 1.91752 A13 1.90305 -0.00029 0.00000 0.00072 0.00278 1.90583 A14 1.90741 0.00026 0.00000 0.00195 0.00415 1.91155 A15 2.01835 -0.00035 0.00000 0.00245 -0.00516 2.01319 A16 1.83827 0.00009 0.00000 0.00033 -0.00062 1.83765 A17 1.87701 0.00017 0.00000 0.00393 0.00646 1.88347 A18 1.91104 0.00015 0.00000 -0.00946 -0.00717 1.90387 A19 2.00633 -0.00008 0.00000 -0.01120 -0.00869 1.99764 A20 2.14747 0.00033 0.00000 0.02047 0.01531 2.16277 A21 2.12910 -0.00025 0.00000 -0.00885 -0.00635 2.12275 A22 2.13888 0.00004 0.00000 -0.00916 -0.00767 2.13121 A23 2.11266 0.00024 0.00000 0.01872 0.01569 2.12835 A24 2.03155 -0.00028 0.00000 -0.00944 -0.00794 2.02361 A25 1.91902 0.00019 0.00000 0.01870 0.01686 1.93589 A26 1.92227 0.00003 0.00000 -0.00215 -0.00195 1.92032 A27 1.91981 0.00016 0.00000 -0.00304 -0.00220 1.91761 A28 1.91033 -0.00013 0.00000 -0.00494 -0.00472 1.90561 A29 1.93870 -0.00027 0.00000 -0.00710 -0.00625 1.93246 A30 1.85275 0.00001 0.00000 -0.00241 -0.00269 1.85006 D1 -2.73722 -0.00018 0.00001 -0.11171 -0.11263 -2.84985 D2 -0.71070 -0.00011 0.00001 -0.11110 -0.11142 -0.82212 D3 1.42933 -0.00008 0.00001 -0.11883 -0.11888 1.31044 D4 -0.73552 0.00006 0.00001 -0.11093 -0.11083 -0.84635 D5 1.29100 0.00013 0.00001 -0.11033 -0.10963 1.18137 D6 -2.85216 0.00016 0.00000 -0.11805 -0.11709 -2.96925 D7 1.40477 -0.00021 0.00001 -0.11791 -0.11784 1.28694 D8 -2.85189 -0.00014 0.00001 -0.11730 -0.11663 -2.96852 D9 -0.71187 -0.00011 0.00000 -0.12503 -0.12409 -0.83596 D10 0.05581 0.00027 0.00000 0.24490 0.24488 0.30069 D11 2.05670 0.00035 0.00000 0.24673 0.24792 2.30462 D12 -2.06110 0.00051 0.00000 0.23749 0.23788 -1.82322 D13 -1.94784 0.00016 0.00000 0.24156 0.24051 -1.70733 D14 0.05305 0.00024 0.00000 0.24339 0.24355 0.29660 D15 2.21844 0.00040 0.00000 0.23415 0.23351 2.45195 D16 2.20063 0.00031 0.00000 0.24670 0.24575 2.44638 D17 -2.08167 0.00039 0.00000 0.24853 0.24879 -1.83288 D18 0.08372 0.00055 0.00000 0.23929 0.23875 0.32247 D19 0.95913 0.00000 0.00000 -0.04846 -0.04948 0.90965 D20 -1.14744 0.00002 0.00000 -0.05296 -0.05325 -1.20069 D21 3.09952 -0.00011 0.00000 -0.04695 -0.04754 3.05198 D22 -1.16232 0.00010 0.00000 -0.05276 -0.05291 -1.21523 D23 3.01430 0.00013 -0.00001 -0.05726 -0.05668 2.95762 D24 0.97807 0.00000 -0.00001 -0.05125 -0.05097 0.92710 D25 3.09613 0.00005 0.00000 -0.05530 -0.05604 3.04008 D26 0.98956 0.00008 0.00000 -0.05980 -0.05981 0.92975 D27 -1.04667 -0.00005 0.00000 -0.05379 -0.05410 -1.10077 D28 -2.84141 -0.00035 0.00000 -0.18264 -0.18238 -3.02379 D29 0.32565 -0.00045 0.00000 -0.20111 -0.20122 0.12442 D30 1.31092 0.00013 0.00000 -0.18823 -0.18744 1.12348 D31 -1.80520 0.00003 0.00000 -0.20670 -0.20628 -2.01149 D32 -0.67792 -0.00014 0.00000 -0.18592 -0.18648 -0.86440 D33 2.48914 -0.00023 0.00000 -0.20440 -0.20532 2.28382 D34 3.10450 0.00010 -0.00001 0.01154 0.01214 3.11664 D35 -0.05208 0.00009 0.00000 0.02148 0.02213 -0.02996 D36 -0.00987 0.00000 0.00000 -0.00822 -0.00800 -0.01787 D37 3.11673 -0.00001 0.00000 0.00172 0.00198 3.11872 D38 -0.59649 0.00006 0.00000 0.10087 0.10149 -0.49501 D39 1.51725 0.00013 0.00000 0.10688 0.10674 1.62399 D40 -2.72569 -0.00010 0.00000 0.09671 0.09697 -2.62872 D41 2.53099 0.00005 0.00000 0.11021 0.11088 2.64187 D42 -1.63845 0.00012 0.00001 0.11622 0.11613 -1.52232 D43 0.40179 -0.00010 0.00001 0.10605 0.10636 0.50816 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.382265 0.001800 NO RMS Displacement 0.108287 0.001200 NO Predicted change in Energy=-1.052711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285353 -0.725937 0.132431 2 1 0 -1.599518 -0.790977 1.191137 3 1 0 -2.082187 -1.235351 -0.445093 4 6 0 -1.231261 0.744781 -0.292119 5 1 0 -1.216857 0.812716 -1.396149 6 1 0 -2.153712 1.261302 0.036347 7 6 0 0.040727 -1.484791 -0.056317 8 1 0 0.200834 -2.163166 0.811297 9 1 0 -0.036418 -2.152134 -0.939102 10 6 0 1.257323 -0.623791 -0.198376 11 1 0 2.168464 -1.167664 -0.446102 12 6 0 1.255858 0.701486 -0.032968 13 1 0 2.161257 1.295395 -0.120918 14 6 0 -0.000259 1.461457 0.279900 15 1 0 -0.098589 1.566052 1.379777 16 1 0 0.055307 2.492686 -0.121174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106249 0.000000 3 H 1.108143 1.762863 0.000000 4 C 1.531725 2.166613 2.160648 0.000000 5 H 2.169954 3.067948 2.418239 1.106212 0.000000 6 H 2.170806 2.419198 2.543655 1.107068 1.769455 7 C 1.539472 2.174378 2.172586 2.577702 2.941973 8 H 2.176060 2.295310 2.766142 3.424117 3.967182 9 H 2.177627 2.972195 2.295584 3.199743 3.223765 10 C 2.566139 3.181231 3.403997 2.841624 3.101576 11 H 3.529686 4.125546 4.251190 3.903753 4.035455 12 C 2.919358 3.446600 3.881202 2.500959 2.825766 13 H 4.003635 4.496428 4.951422 3.441172 3.642918 14 C 2.541242 2.908856 3.483219 1.534991 2.170281 15 H 2.866618 2.800707 3.887502 2.180062 3.086066 16 H 3.495886 3.904234 4.309532 2.177074 2.462978 6 7 8 9 10 6 H 0.000000 7 C 3.516415 0.000000 8 H 4.227459 1.112915 0.000000 9 H 4.133519 1.109327 1.766439 0.000000 10 C 3.904334 1.497200 2.122565 2.135011 0.000000 11 H 4.981349 2.186268 2.538433 2.464495 1.089654 12 C 3.455917 2.501380 3.167347 3.261013 1.335560 13 H 4.317968 3.497179 4.083372 4.169491 2.122821 14 C 2.176405 2.965654 3.668884 3.813832 2.481636 15 H 2.474107 3.374822 3.784163 4.382462 3.020674 16 H 2.533946 3.978033 4.750540 4.717178 3.341141 11 12 13 14 15 11 H 0.000000 12 C 2.120673 0.000000 13 H 2.484443 1.086375 0.000000 14 C 3.484640 1.501090 2.204628 0.000000 15 H 3.993315 2.139591 2.726214 1.109206 0.000000 16 H 4.239006 2.158123 2.422505 1.107872 1.770646 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 0.840411 -1.162653 0.162105 2 1 0 0.885686 -1.498979 1.215017 3 1 0 1.450216 -1.891179 -0.408305 4 6 0 -0.607273 -1.235854 -0.332901 5 1 0 -0.624605 -1.196823 -1.438288 6 1 0 -1.047875 -2.211882 -0.052118 7 6 0 1.476787 0.234002 0.042285 8 1 0 2.095421 0.432987 0.945765 9 1 0 2.188973 0.245185 -0.808169 10 6 0 0.510831 1.367298 -0.113205 11 1 0 0.975939 2.332381 -0.312290 12 6 0 -0.814491 1.235927 -0.013289 13 1 0 -1.487605 2.083261 -0.108955 14 6 0 -1.464477 -0.094709 0.232064 15 1 0 -1.610463 -0.233446 1.322833 16 1 0 -2.476412 -0.125569 -0.217842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6745307 4.5420145 2.5269514 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 146.2740887408 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999206 0.003559 0.002492 0.039595 Ang= 4.57 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) = -0.430521367863E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.001277101 -0.001766234 0.000625818 2 1 0.000886270 0.000421133 0.000733969 3 1 0.000190289 -0.000356879 0.000517696 4 6 -0.000798704 0.001331741 -0.000219635 5 1 0.000579507 -0.000037526 -0.000683707 6 1 0.000327285 -0.000114841 -0.000376294 7 6 -0.000580593 -0.001632920 -0.000184139 8 1 -0.000848207 0.000162046 -0.000519476 9 1 -0.000019054 0.000537649 -0.000653570 10 6 0.001231374 -0.000254186 0.000135115 11 1 0.000118711 0.000106272 0.000437731 12 6 -0.001257438 0.001495720 -0.000017744 13 1 0.000042946 0.000392389 0.000003877 14 6 0.001043440 0.000287995 -0.000296737 15 1 0.000169907 -0.000049640 0.000379918 16 1 0.000191369 -0.000522719 0.000117177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766234 RMS 0.000691026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834229 RMS 0.000416194 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= -1.17D-03 DEPred=-1.05D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-01 DXNew= 1.6971D+00 2.9604D+00 Trust test= 1.11D+00 RLast= 9.87D-01 DXMaxT set to 1.70D+00 ITU= 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00024 0.00540 0.00908 0.01598 0.01749 Eigenvalues --- 0.02885 0.03234 0.03927 0.04532 0.04870 Eigenvalues --- 0.05522 0.05775 0.05858 0.07543 0.08185 Eigenvalues --- 0.09253 0.09399 0.10117 0.11171 0.11906 Eigenvalues --- 0.12728 0.16052 0.16225 0.18886 0.19419 Eigenvalues --- 0.21479 0.26042 0.27626 0.30915 0.31738 Eigenvalues --- 0.32385 0.32640 0.32908 0.33005 0.33055 Eigenvalues --- 0.33266 0.35346 0.35513 0.39536 0.49829 Eigenvalues --- 0.59501 0.66645 Use linear search instead of GDIIS. RFO step: Lambda=-1.46820748D-03 EMin=-2.36465575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09829374 RMS(Int)= 0.01547133 Iteration 2 RMS(Cart)= 0.01571800 RMS(Int)= 0.00165073 Iteration 3 RMS(Cart)= 0.00019274 RMS(Int)= 0.00164119 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00164119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09051 0.00043 0.00000 0.00008 0.00008 2.09059 R2 2.09409 -0.00024 0.00000 -0.00034 -0.00034 2.09374 R3 2.89454 0.00183 0.00000 0.00009 -0.00058 2.89396 R4 2.90918 -0.00005 0.00000 -0.00291 -0.00441 2.90477 R5 2.09044 0.00069 0.00000 -0.00052 -0.00052 2.08992 R6 2.09205 -0.00044 0.00000 -0.00056 -0.00056 2.09150 R7 2.90071 0.00050 0.00000 -0.00211 -0.00142 2.89929 R8 2.10310 -0.00063 0.00000 -0.00336 -0.00336 2.09974 R9 2.09632 0.00020 0.00000 0.00170 0.00170 2.09802 R10 2.82930 0.00161 0.00000 0.00300 0.00233 2.83163 R11 2.05915 -0.00005 0.00000 0.00149 0.00149 2.06064 R12 2.52384 0.00114 0.00000 0.00267 0.00343 2.52728 R13 2.05295 0.00025 0.00000 0.00161 0.00161 2.05456 R14 2.83665 -0.00137 0.00000 -0.00040 0.00112 2.83777 R15 2.09609 0.00036 0.00000 0.00098 0.00098 2.09707 R16 2.09357 -0.00052 0.00000 -0.00003 -0.00003 2.09355 A1 1.84162 0.00014 0.00000 0.00453 0.00338 1.84500 A2 1.90894 0.00020 0.00000 0.00509 0.00686 1.91580 A3 1.91026 -0.00007 0.00000 0.00248 0.00424 1.91450 A4 1.89899 0.00030 0.00000 0.00967 0.01207 1.91106 A5 1.90593 -0.00016 0.00000 0.00463 0.00713 1.91307 A6 1.99204 -0.00037 0.00000 -0.02416 -0.03121 1.96083 A7 1.91352 -0.00001 0.00000 0.00297 0.00377 1.91729 A8 1.91381 0.00003 0.00000 0.00438 0.00590 1.91971 A9 1.95339 0.00016 0.00000 -0.01214 -0.01607 1.93733 A10 1.85283 0.00010 0.00000 0.00233 0.00170 1.85453 A11 1.91007 -0.00014 0.00000 0.00324 0.00408 1.91415 A12 1.91752 -0.00015 0.00000 0.00002 0.00155 1.91907 A13 1.90583 -0.00062 0.00000 -0.00079 0.00144 1.90727 A14 1.91155 0.00012 0.00000 0.00342 0.00538 1.91693 A15 2.01319 -0.00015 0.00000 -0.01268 -0.02019 1.99300 A16 1.83765 0.00020 0.00000 0.00393 0.00298 1.84063 A17 1.88347 0.00043 0.00000 0.01226 0.01490 1.89837 A18 1.90387 0.00005 0.00000 -0.00456 -0.00250 1.90137 A19 1.99764 0.00019 0.00000 -0.00295 -0.00061 1.99703 A20 2.16277 -0.00007 0.00000 0.00626 0.00149 2.16427 A21 2.12275 -0.00012 0.00000 -0.00323 -0.00089 2.12187 A22 2.13121 0.00020 0.00000 -0.00429 -0.00304 2.12817 A23 2.12835 0.00022 0.00000 0.01265 0.01013 2.13848 A24 2.02361 -0.00042 0.00000 -0.00834 -0.00708 2.01653 A25 1.93589 0.00014 0.00000 0.00819 0.00642 1.94230 A26 1.92032 0.00004 0.00000 -0.00104 -0.00068 1.91964 A27 1.91761 0.00013 0.00000 -0.00145 -0.00082 1.91680 A28 1.90561 -0.00008 0.00000 -0.00149 -0.00133 1.90429 A29 1.93246 -0.00028 0.00000 -0.00447 -0.00354 1.92891 A30 1.85006 0.00005 0.00000 -0.00018 -0.00042 1.84964 D1 -2.84985 -0.00049 0.00000 -0.15353 -0.15458 -3.00442 D2 -0.82212 -0.00036 0.00000 -0.14650 -0.14691 -0.96902 D3 1.31044 -0.00042 0.00000 -0.15161 -0.15166 1.15879 D4 -0.84635 -0.00006 0.00000 -0.14014 -0.14004 -0.98639 D5 1.18137 0.00008 0.00000 -0.13311 -0.13237 1.04901 D6 -2.96925 0.00002 0.00000 -0.13822 -0.13712 -3.10637 D7 1.28694 -0.00029 0.00000 -0.14350 -0.14335 1.14359 D8 -2.96852 -0.00016 0.00000 -0.13647 -0.13568 -3.10420 D9 -0.83596 -0.00022 0.00000 -0.14157 -0.14043 -0.97639 D10 0.30069 0.00039 0.00000 0.25290 0.25296 0.55365 D11 2.30462 0.00036 0.00000 0.25904 0.26030 2.56492 D12 -1.82322 0.00041 0.00000 0.24635 0.24652 -1.57670 D13 -1.70733 0.00035 0.00000 0.24357 0.24254 -1.46479 D14 0.29660 0.00032 0.00000 0.24970 0.24988 0.54648 D15 2.45195 0.00037 0.00000 0.23701 0.23611 2.68805 D16 2.44638 0.00034 0.00000 0.24427 0.24318 2.68956 D17 -1.83288 0.00030 0.00000 0.25040 0.25052 -1.58236 D18 0.32247 0.00036 0.00000 0.23771 0.23675 0.55921 D19 0.90965 0.00012 0.00000 -0.02689 -0.02802 0.88163 D20 -1.20069 0.00011 0.00000 -0.02968 -0.03011 -1.23080 D21 3.05198 -0.00005 0.00000 -0.02801 -0.02873 3.02325 D22 -1.21523 0.00012 0.00000 -0.02484 -0.02496 -1.24019 D23 2.95762 0.00010 0.00000 -0.02763 -0.02705 2.93057 D24 0.92710 -0.00006 0.00000 -0.02596 -0.02567 0.90143 D25 3.04008 0.00017 0.00000 -0.02953 -0.03028 3.00981 D26 0.92975 0.00015 0.00000 -0.03232 -0.03237 0.89738 D27 -1.10077 -0.00001 0.00000 -0.03065 -0.03099 -1.13176 D28 -3.02379 -0.00043 0.00000 -0.17573 -0.17535 3.08404 D29 0.12442 -0.00046 0.00000 -0.18838 -0.18820 -0.06378 D30 1.12348 0.00015 0.00000 -0.17543 -0.17466 0.94882 D31 -2.01149 0.00013 0.00000 -0.18808 -0.18751 -2.19899 D32 -0.86440 -0.00034 0.00000 -0.18413 -0.18473 -1.04913 D33 2.28382 -0.00036 0.00000 -0.19677 -0.19757 2.08625 D34 3.11664 0.00012 0.00000 0.00863 0.00899 3.12563 D35 -0.02996 0.00011 0.00000 0.01462 0.01517 -0.01479 D36 -0.01787 0.00010 0.00000 -0.00490 -0.00474 -0.02261 D37 3.11872 0.00009 0.00000 0.00110 0.00144 3.12016 D38 -0.49501 0.00006 0.00000 0.09279 0.09305 -0.40195 D39 1.62399 0.00014 0.00000 0.09576 0.09545 1.71944 D40 -2.62872 -0.00001 0.00000 0.09209 0.09214 -2.53658 D41 2.64187 0.00005 0.00000 0.09844 0.09888 2.74075 D42 -1.52232 0.00013 0.00000 0.10141 0.10128 -1.42104 D43 0.50816 -0.00002 0.00000 0.09774 0.09796 0.60612 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.382688 0.001800 NO RMS Displacement 0.107961 0.001200 NO Predicted change in Energy=-1.436516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265555 -0.721533 0.199376 2 1 0 -1.435222 -0.729212 1.292555 3 1 0 -2.132965 -1.250540 -0.242584 4 6 0 -1.233973 0.722441 -0.309720 5 1 0 -1.206414 0.730377 -1.415287 6 1 0 -2.164516 1.246506 -0.019218 7 6 0 0.027022 -1.485619 -0.129574 8 1 0 0.170122 -2.300750 0.611846 9 1 0 -0.075102 -1.993346 -1.111605 10 6 0 1.257473 -0.630699 -0.149679 11 1 0 2.183867 -1.177988 -0.326703 12 6 0 1.249836 0.695277 0.024410 13 1 0 2.165482 1.281457 0.017853 14 6 0 -0.015650 1.473698 0.242717 15 1 0 -0.145083 1.659381 1.329111 16 1 0 0.056296 2.472615 -0.230927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106293 0.000000 3 H 1.107961 1.765015 0.000000 4 C 1.531416 2.171423 2.169181 0.000000 5 H 2.172251 3.084664 2.481484 1.105939 0.000000 6 H 2.174647 2.481144 2.507215 1.106773 1.770129 7 C 1.537138 2.175491 2.175679 2.549135 2.843424 8 H 2.173759 2.347387 2.671554 3.458388 3.897672 9 H 2.180220 3.037753 2.354094 3.059657 2.964920 10 C 2.548679 3.056199 3.447885 2.839702 3.086265 11 H 3.519037 3.990138 4.318261 3.910696 4.039910 12 C 2.892258 3.293463 3.911628 2.506329 2.847301 13 H 3.977051 4.316564 4.995547 3.460650 3.705032 14 C 2.526495 2.823146 3.484252 1.534237 2.172423 15 H 2.863653 2.714990 3.858697 2.179290 3.085643 16 H 3.483537 3.846728 4.319130 2.175801 2.456123 6 7 8 9 10 6 H 0.000000 7 C 3.504215 0.000000 8 H 4.293227 1.111134 0.000000 9 H 4.006944 1.110225 1.767743 0.000000 10 C 3.905244 1.498434 2.133383 2.134916 0.000000 11 H 4.988101 2.187573 2.489305 2.526622 1.090444 12 C 3.458837 2.505053 3.238370 3.205415 1.337377 13 H 4.330298 3.500208 4.143247 4.125558 2.123414 14 C 2.176661 2.982948 3.797002 3.722649 2.490643 15 H 2.463040 3.471081 4.036887 4.393678 3.065689 16 H 2.545618 3.959639 4.848529 4.553862 3.328661 11 12 13 14 15 11 H 0.000000 12 C 2.122455 0.000000 13 H 2.483531 1.087225 0.000000 14 C 3.491926 1.501683 2.201104 0.000000 15 H 4.026958 2.139519 2.683456 1.109722 0.000000 16 H 4.226420 2.156076 2.435039 1.107858 1.770769 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 0.776343 -1.176006 0.242982 2 1 0 0.735052 -1.359715 1.333134 3 1 0 1.372064 -2.009278 -0.179334 4 6 0 -0.638438 -1.211330 -0.342152 5 1 0 -0.589405 -1.169378 -1.446207 6 1 0 -1.128321 -2.171222 -0.090022 7 6 0 1.488913 0.158180 -0.030848 8 1 0 2.255276 0.332731 0.754542 9 1 0 2.052378 0.095289 -0.985391 10 6 0 0.573805 1.343555 -0.083438 11 1 0 1.081071 2.298965 -0.221064 12 6 0 -0.757345 1.265920 0.019480 13 1 0 -1.388894 2.150462 -0.008592 14 6 0 -1.479768 -0.040459 0.182356 15 1 0 -1.715613 -0.193768 1.255835 16 1 0 -2.454666 -0.013238 -0.343175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7044570 4.5401677 2.5393737 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 146.3906108050 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.003765 0.002794 0.021522 Ang= 2.52 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) = -0.556178875021E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.001816876 -0.002068693 -0.000227814 2 1 0.000750991 0.000575079 0.000407739 3 1 0.000558545 -0.000066757 0.000475626 4 6 -0.002049242 0.001415333 0.000455980 5 1 0.000336517 -0.000166260 -0.000595185 6 1 0.000296107 -0.000234205 -0.000350317 7 6 -0.000152428 -0.001687764 -0.000212823 8 1 -0.000445017 0.000047964 -0.000365751 9 1 -0.000000198 0.000780147 -0.000298716 10 6 0.001514912 0.001101945 0.000424625 11 1 -0.000274369 0.000446001 0.000605697 12 6 -0.000974165 -0.000446266 -0.000269821 13 1 -0.000041849 0.000130276 -0.000062595 14 6 0.001675606 0.000473352 -0.000290843 15 1 0.000288337 0.000007517 0.000186648 16 1 0.000333129 -0.000307670 0.000117552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068693 RMS 0.000782410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001601085 RMS 0.000392330 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 Update second derivatives using D2CorX and points 20 21 DE= -1.26D-03 DEPred=-1.44D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.8541D+00 3.0027D+00 Trust test= 8.75D-01 RLast= 1.00D+00 DXMaxT set to 2.85D+00 ITU= 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00614 0.00942 0.01593 0.01758 Eigenvalues --- 0.02932 0.03304 0.04118 0.04610 0.04927 Eigenvalues --- 0.05539 0.05780 0.05884 0.07401 0.08068 Eigenvalues --- 0.09059 0.09416 0.09997 0.11162 0.11869 Eigenvalues --- 0.12636 0.16069 0.16287 0.18360 0.19067 Eigenvalues --- 0.21519 0.26413 0.27921 0.30984 0.31901 Eigenvalues --- 0.32426 0.32670 0.32919 0.33021 0.33067 Eigenvalues --- 0.33279 0.35394 0.35573 0.39532 0.50551 Eigenvalues --- 0.59581 0.69057 RFO step: Lambda=-1.35225951D-04 EMin= 3.53495763D-04 Quartic linear search produced a step of 0.61552. Iteration 1 RMS(Cart)= 0.08714946 RMS(Int)= 0.00489764 Iteration 2 RMS(Cart)= 0.00534230 RMS(Int)= 0.00208301 Iteration 3 RMS(Cart)= 0.00001347 RMS(Int)= 0.00208296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09059 0.00028 0.00005 0.00092 0.00097 2.09156 R2 2.09374 -0.00060 -0.00021 -0.00234 -0.00255 2.09119 R3 2.89396 0.00160 -0.00036 0.00387 0.00286 2.89681 R4 2.90477 0.00055 -0.00272 -0.00010 -0.00478 2.89999 R5 2.08992 0.00060 -0.00032 0.00106 0.00074 2.09066 R6 2.09150 -0.00045 -0.00034 -0.00101 -0.00136 2.09014 R7 2.89929 0.00143 -0.00088 0.00498 0.00494 2.90422 R8 2.09974 -0.00034 -0.00207 -0.00219 -0.00426 2.09548 R9 2.09802 -0.00009 0.00104 0.00111 0.00215 2.10017 R10 2.83163 0.00141 0.00143 0.00166 0.00215 2.83378 R11 2.06064 -0.00056 0.00092 -0.00142 -0.00050 2.06014 R12 2.52728 -0.00077 0.00211 -0.00363 -0.00061 2.52667 R13 2.05456 0.00004 0.00099 0.00057 0.00156 2.05611 R14 2.83777 -0.00101 0.00069 -0.00295 -0.00029 2.83748 R15 2.09707 0.00015 0.00060 0.00075 0.00136 2.09843 R16 2.09355 -0.00031 -0.00002 -0.00006 -0.00008 2.09347 A1 1.84500 0.00015 0.00208 0.00128 0.00191 1.84691 A2 1.91580 0.00001 0.00422 -0.00494 0.00132 1.91712 A3 1.91450 -0.00010 0.00261 -0.00230 0.00212 1.91662 A4 1.91106 0.00026 0.00743 0.00476 0.01517 1.92623 A5 1.91307 0.00005 0.00439 0.00212 0.00986 1.92293 A6 1.96083 -0.00034 -0.01921 -0.00076 -0.02858 1.93224 A7 1.91729 -0.00012 0.00232 -0.00532 -0.00202 1.91527 A8 1.91971 0.00017 0.00363 0.00358 0.00897 1.92868 A9 1.93733 -0.00018 -0.00989 0.00168 -0.01282 1.92450 A10 1.85453 0.00001 0.00105 -0.00118 -0.00088 1.85365 A11 1.91415 -0.00011 0.00251 -0.00226 0.00095 1.91511 A12 1.91907 0.00023 0.00095 0.00333 0.00634 1.92542 A13 1.90727 -0.00030 0.00089 0.00391 0.00803 1.91530 A14 1.91693 0.00006 0.00331 -0.00224 0.00308 1.92002 A15 1.99300 -0.00014 -0.01243 -0.00310 -0.02510 1.96790 A16 1.84063 0.00017 0.00183 0.00097 0.00156 1.84219 A17 1.89837 0.00022 0.00917 0.00556 0.01813 1.91650 A18 1.90137 0.00002 -0.00154 -0.00471 -0.00372 1.89765 A19 1.99703 0.00021 -0.00037 0.00116 0.00387 2.00091 A20 2.16427 0.00014 0.00092 0.00103 -0.00437 2.15990 A21 2.12187 -0.00035 -0.00055 -0.00223 0.00034 2.12221 A22 2.12817 -0.00013 -0.00187 -0.00168 -0.00190 2.12628 A23 2.13848 0.00050 0.00624 0.00360 0.00649 2.14497 A24 2.01653 -0.00038 -0.00436 -0.00192 -0.00463 2.01190 A25 1.94230 0.00015 0.00395 0.00767 0.00910 1.95140 A26 1.91964 0.00014 -0.00042 0.00001 0.00015 1.91979 A27 1.91680 0.00020 -0.00050 0.00098 0.00135 1.91815 A28 1.90429 -0.00027 -0.00082 -0.00548 -0.00591 1.89838 A29 1.92891 -0.00025 -0.00218 -0.00304 -0.00409 1.92483 A30 1.84964 0.00001 -0.00026 -0.00063 -0.00124 1.84841 D1 -3.00442 -0.00035 -0.09514 -0.01079 -0.10717 -3.11159 D2 -0.96902 -0.00031 -0.09042 -0.01326 -0.10416 -1.07318 D3 1.15879 -0.00002 -0.09335 -0.00549 -0.09870 1.06008 D4 -0.98639 -0.00002 -0.08620 -0.00935 -0.09534 -1.08173 D5 1.04901 0.00002 -0.08147 -0.01181 -0.09233 0.95667 D6 -3.10637 0.00032 -0.08440 -0.00405 -0.08688 3.08994 D7 1.14359 0.00000 -0.08823 -0.00380 -0.09162 1.05197 D8 -3.10420 0.00004 -0.08351 -0.00626 -0.08861 3.09037 D9 -0.97639 0.00033 -0.08644 0.00150 -0.08316 -1.05955 D10 0.55365 0.00040 0.15570 0.05103 0.20686 0.76051 D11 2.56492 0.00047 0.16022 0.05315 0.21506 2.77998 D12 -1.57670 0.00043 0.15174 0.04304 0.19494 -1.38176 D13 -1.46479 0.00025 0.14929 0.04960 0.19766 -1.26713 D14 0.54648 0.00032 0.15381 0.05171 0.20586 0.75234 D15 2.68805 0.00028 0.14533 0.04161 0.18574 2.87379 D16 2.68956 0.00011 0.14968 0.04254 0.19087 2.88043 D17 -1.58236 0.00018 0.15420 0.04466 0.19907 -1.38328 D18 0.55921 0.00015 0.14572 0.03456 0.17895 0.73816 D19 0.88163 -0.00025 -0.01725 -0.02835 -0.04686 0.83477 D20 -1.23080 -0.00011 -0.01853 -0.02651 -0.04552 -1.27632 D21 3.02325 -0.00033 -0.01769 -0.02633 -0.04490 2.97835 D22 -1.24019 0.00008 -0.01536 -0.02126 -0.03665 -1.27684 D23 2.93057 0.00022 -0.01665 -0.01942 -0.03532 2.89525 D24 0.90143 0.00001 -0.01580 -0.01924 -0.03469 0.86674 D25 3.00981 0.00001 -0.01864 -0.02045 -0.03985 2.96996 D26 0.89738 0.00015 -0.01992 -0.01861 -0.03851 0.85887 D27 -1.13176 -0.00007 -0.01907 -0.01843 -0.03789 -1.16965 D28 3.08404 -0.00033 -0.10793 -0.03964 -0.14673 2.93730 D29 -0.06378 -0.00036 -0.11584 -0.04528 -0.16033 -0.22411 D30 0.94882 -0.00001 -0.10751 -0.04672 -0.15311 0.79571 D31 -2.19899 -0.00004 -0.11541 -0.05235 -0.16671 -2.36570 D32 -1.04913 -0.00034 -0.11370 -0.04833 -0.16268 -1.21181 D33 2.08625 -0.00038 -0.12161 -0.05396 -0.17628 1.90997 D34 3.12563 0.00014 0.00553 0.01262 0.01858 -3.13898 D35 -0.01479 0.00017 0.00934 0.01737 0.02752 0.01273 D36 -0.02261 0.00011 -0.00292 0.00661 0.00408 -0.01853 D37 3.12016 0.00014 0.00089 0.01136 0.01302 3.13318 D38 -0.40195 0.00004 0.05728 0.01948 0.07700 -0.32496 D39 1.71944 0.00014 0.05875 0.02078 0.07907 1.79852 D40 -2.53658 -0.00015 0.05671 0.01508 0.07185 -2.46473 D41 2.74075 0.00007 0.06086 0.02395 0.08540 2.82615 D42 -1.42104 0.00017 0.06234 0.02525 0.08747 -1.33356 D43 0.60612 -0.00012 0.06030 0.01954 0.08025 0.68637 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.341560 0.001800 NO RMS Displacement 0.087935 0.001200 NO Predicted change in Energy=-6.990247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246166 -0.722292 0.247380 2 1 0 -1.302303 -0.689804 1.352284 3 1 0 -2.151050 -1.265814 -0.084818 4 6 0 -1.243499 0.703493 -0.315647 5 1 0 -1.218574 0.668579 -1.421147 6 1 0 -2.178220 1.228916 -0.044388 7 6 0 0.015689 -1.479772 -0.187321 8 1 0 0.136437 -2.392237 0.431100 9 1 0 -0.098583 -1.840947 -1.232129 10 6 0 1.254934 -0.639805 -0.101089 11 1 0 2.187865 -1.193791 -0.207069 12 6 0 1.243159 0.686458 0.068033 13 1 0 2.162357 1.265934 0.124014 14 6 0 -0.024177 1.479728 0.206481 15 1 0 -0.168587 1.738539 1.276640 16 1 0 0.066336 2.444879 -0.329753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106807 0.000000 3 H 1.106611 1.765623 0.000000 4 C 1.532928 2.174104 2.180619 0.000000 5 H 2.172387 3.089359 2.529262 1.106332 0.000000 6 H 2.181987 2.529706 2.495206 1.106054 1.769284 7 C 1.534607 2.175210 2.179688 2.523621 2.767877 8 H 2.175790 2.411811 2.601461 3.470648 3.825633 9 H 2.181119 3.074616 2.420686 2.936825 2.754601 10 C 2.526605 2.941811 3.463073 2.844758 3.093972 11 H 3.495913 3.855757 4.341235 3.922465 4.067706 12 C 2.865917 3.165876 3.918595 2.516142 2.877170 13 H 3.947947 4.163823 5.005880 3.479870 3.764976 14 C 2.518694 2.766467 3.485175 1.536849 2.175711 15 H 2.876846 2.681023 3.848359 2.182231 3.086315 16 H 3.476595 3.811648 4.329670 2.179058 2.448954 6 7 8 9 10 6 H 0.000000 7 C 3.488647 0.000000 8 H 4.323942 1.108881 0.000000 9 H 3.893543 1.111364 1.767905 0.000000 10 C 3.909205 1.499569 2.145991 2.134011 0.000000 11 H 4.995866 2.191011 2.460059 2.587935 1.090181 12 C 3.465940 2.502887 3.291658 3.143004 1.337055 13 H 4.344001 3.499145 4.192954 4.074762 2.122717 14 C 2.183059 2.985852 3.881799 3.619671 2.494623 15 H 2.458344 3.540433 4.227445 4.371675 3.095331 16 H 2.568664 3.927561 4.897091 4.382897 3.313658 11 12 13 14 15 11 H 0.000000 12 C 2.122142 0.000000 13 H 2.482038 1.088049 0.000000 14 C 3.494547 1.501528 2.198508 0.000000 15 H 4.043862 2.135564 2.642954 1.110440 0.000000 16 H 4.213770 2.152950 2.447268 1.107816 1.770481 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 0.740199 -1.170622 0.304635 2 1 0 0.648286 -1.225405 1.406257 3 1 0 1.324445 -2.061710 0.005962 4 6 0 -0.651955 -1.206168 -0.336078 5 1 0 -0.556781 -1.182525 -1.438055 6 1 0 -1.167178 -2.153709 -0.090991 7 6 0 1.487598 0.109656 -0.091977 8 1 0 2.361137 0.255328 0.575351 9 1 0 1.908682 0.002759 -1.114910 10 6 0 0.612372 1.326792 -0.056363 11 1 0 1.147035 2.273612 -0.134843 12 6 0 -0.720451 1.280843 0.039489 13 1 0 -1.325720 2.184759 0.060337 14 6 0 -1.487093 -0.006430 0.138347 15 1 0 -1.800708 -0.155414 1.193111 16 1 0 -2.423219 0.057879 -0.450540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7235064 4.5472603 2.5556141 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 146.5219532800 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.004917 0.001558 0.012441 Ang= 1.54 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) = -0.608195224893E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 -0.002533421 -0.001128354 -0.000159869 2 1 0.000408629 0.000273213 0.000147628 3 1 0.000639958 0.000324029 -0.000151469 4 6 -0.001231668 0.001415037 0.000958025 5 1 0.000110633 0.000123316 -0.000332392 6 1 0.000706898 -0.000324863 0.000113853 7 6 0.000555753 -0.001878567 -0.000377082 8 1 -0.000058575 0.000148221 0.000093899 9 1 -0.000073229 0.000539629 0.000217313 10 6 0.002043729 -0.000259025 -0.000310201 11 1 -0.000367219 0.000406495 0.000498667 12 6 -0.000547108 -0.000029961 -0.000155671 13 1 -0.000157254 0.000008761 0.000013358 14 6 0.000514460 0.000666883 -0.000403784 15 1 -0.000065325 -0.000009901 -0.000126410 16 1 0.000053738 -0.000274912 -0.000025866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533421 RMS 0.000711212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594762 RMS 0.000329405 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 21 22 DE= -5.20D-04 DEPred=-6.99D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-01 DXNew= 4.8000D+00 2.4092D+00 Trust test= 7.44D-01 RLast= 8.03D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00116 0.00631 0.00950 0.01569 0.01755 Eigenvalues --- 0.02899 0.03351 0.04194 0.04561 0.04935 Eigenvalues --- 0.05539 0.05774 0.05915 0.07291 0.07953 Eigenvalues --- 0.08833 0.09460 0.09817 0.11101 0.11840 Eigenvalues --- 0.12511 0.16022 0.16282 0.17768 0.18748 Eigenvalues --- 0.21196 0.26497 0.28007 0.31015 0.31909 Eigenvalues --- 0.32425 0.32612 0.32900 0.33028 0.33060 Eigenvalues --- 0.33308 0.35397 0.35508 0.39418 0.50030 Eigenvalues --- 0.58981 0.68619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.32363682D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09281 -0.09281 Iteration 1 RMS(Cart)= 0.01935198 RMS(Int)= 0.00023674 Iteration 2 RMS(Cart)= 0.00023596 RMS(Int)= 0.00013822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09156 0.00013 0.00009 0.00087 0.00096 2.09252 R2 2.09119 -0.00064 -0.00024 -0.00262 -0.00286 2.08833 R3 2.89681 0.00100 0.00027 0.00398 0.00423 2.90105 R4 2.89999 0.00159 -0.00044 0.00313 0.00259 2.90257 R5 2.09066 0.00033 0.00007 0.00143 0.00149 2.09216 R6 2.09014 -0.00072 -0.00013 -0.00223 -0.00235 2.08779 R7 2.90422 0.00010 0.00046 -0.00127 -0.00079 2.90343 R8 2.09548 -0.00008 -0.00040 -0.00180 -0.00219 2.09329 R9 2.10017 -0.00037 0.00020 -0.00022 -0.00002 2.10016 R10 2.83378 0.00123 0.00020 0.00272 0.00288 2.83665 R11 2.06014 -0.00057 -0.00005 -0.00115 -0.00120 2.05894 R12 2.52667 0.00038 -0.00006 0.00025 0.00024 2.52691 R13 2.05611 -0.00013 0.00014 0.00061 0.00075 2.05687 R14 2.83748 0.00011 -0.00003 -0.00173 -0.00166 2.83582 R15 2.09843 -0.00012 0.00013 0.00008 0.00020 2.09863 R16 2.09347 -0.00022 -0.00001 -0.00034 -0.00035 2.09312 A1 1.84691 0.00025 0.00018 0.00390 0.00401 1.85092 A2 1.91712 -0.00017 0.00012 -0.00513 -0.00489 1.91223 A3 1.91662 -0.00025 0.00020 -0.00662 -0.00635 1.91027 A4 1.92623 0.00001 0.00141 0.00208 0.00365 1.92988 A5 1.92293 0.00009 0.00092 0.00149 0.00261 1.92555 A6 1.93224 0.00008 -0.00265 0.00411 0.00092 1.93317 A7 1.91527 -0.00005 -0.00019 -0.00131 -0.00140 1.91387 A8 1.92868 0.00008 0.00083 0.00017 0.00111 1.92979 A9 1.92450 0.00009 -0.00119 0.00663 0.00511 1.92961 A10 1.85365 0.00010 -0.00008 0.00057 0.00043 1.85408 A11 1.91511 -0.00026 0.00009 -0.00500 -0.00487 1.91024 A12 1.92542 0.00003 0.00059 -0.00141 -0.00068 1.92474 A13 1.91530 -0.00011 0.00074 0.00011 0.00108 1.91638 A14 1.92002 -0.00004 0.00029 -0.00375 -0.00338 1.91664 A15 1.96790 -0.00011 -0.00233 -0.00070 -0.00363 1.96426 A16 1.84219 0.00018 0.00014 0.00418 0.00426 1.84645 A17 1.91650 0.00016 0.00168 0.00373 0.00562 1.92213 A18 1.89765 -0.00005 -0.00034 -0.00329 -0.00349 1.89416 A19 2.00091 0.00045 0.00036 0.00219 0.00276 2.00367 A20 2.15990 -0.00047 -0.00041 -0.00167 -0.00251 2.15738 A21 2.12221 0.00002 0.00003 -0.00045 -0.00021 2.12200 A22 2.12628 -0.00024 -0.00018 -0.00117 -0.00121 2.12507 A23 2.14497 0.00068 0.00060 0.00430 0.00460 2.14957 A24 2.01190 -0.00043 -0.00043 -0.00319 -0.00349 2.00841 A25 1.95140 0.00016 0.00084 0.00555 0.00613 1.95753 A26 1.91979 -0.00010 0.00001 -0.00143 -0.00137 1.91842 A27 1.91815 -0.00004 0.00013 -0.00232 -0.00209 1.91606 A28 1.89838 -0.00012 -0.00055 -0.00121 -0.00168 1.89670 A29 1.92483 0.00003 -0.00038 -0.00172 -0.00200 1.92282 A30 1.84841 0.00007 -0.00012 0.00085 0.00069 1.84909 D1 -3.11159 -0.00021 -0.00995 0.00579 -0.00422 -3.11581 D2 -1.07318 -0.00007 -0.00967 0.00580 -0.00389 -1.07707 D3 1.06008 0.00008 -0.00916 0.00860 -0.00053 1.05955 D4 -1.08173 0.00000 -0.00885 0.00872 -0.00012 -1.08185 D5 0.95667 0.00014 -0.00857 0.00873 0.00022 0.95689 D6 3.08994 0.00029 -0.00806 0.01154 0.00358 3.09352 D7 1.05197 0.00017 -0.00850 0.01480 0.00634 1.05831 D8 3.09037 0.00031 -0.00822 0.01481 0.00667 3.09705 D9 -1.05955 0.00046 -0.00772 0.01762 0.01003 -1.04951 D10 0.76051 0.00011 0.01920 0.01563 0.03483 0.79534 D11 2.77998 0.00025 0.01996 0.01860 0.03866 2.81863 D12 -1.38176 0.00007 0.01809 0.01122 0.02933 -1.35243 D13 -1.26713 -0.00009 0.01834 0.01391 0.03218 -1.23494 D14 0.75234 0.00005 0.01911 0.01688 0.03601 0.78835 D15 2.87379 -0.00013 0.01724 0.00950 0.02669 2.90047 D16 2.88043 -0.00022 0.01771 0.00749 0.02514 2.90557 D17 -1.38328 -0.00008 0.01848 0.01047 0.02896 -1.35432 D18 0.73816 -0.00026 0.01661 0.00309 0.01964 0.75780 D19 0.83477 -0.00034 -0.00435 -0.02542 -0.02983 0.80494 D20 -1.27632 -0.00022 -0.00422 -0.02660 -0.03083 -1.30715 D21 2.97835 -0.00022 -0.00417 -0.02543 -0.02965 2.94870 D22 -1.27684 -0.00017 -0.00340 -0.02480 -0.02819 -1.30503 D23 2.89525 -0.00005 -0.00328 -0.02599 -0.02919 2.86606 D24 0.86674 -0.00005 -0.00322 -0.02482 -0.02802 0.83872 D25 2.96996 -0.00016 -0.00370 -0.02169 -0.02543 2.94452 D26 0.85887 -0.00004 -0.00357 -0.02288 -0.02644 0.83243 D27 -1.16965 -0.00004 -0.00352 -0.02171 -0.02526 -1.19491 D28 2.93730 -0.00013 -0.01362 -0.02101 -0.03456 2.90274 D29 -0.22411 -0.00009 -0.01488 -0.01739 -0.03221 -0.25631 D30 0.79571 -0.00003 -0.01421 -0.02339 -0.03751 0.75819 D31 -2.36570 0.00002 -0.01547 -0.01977 -0.03516 -2.40087 D32 -1.21181 -0.00030 -0.01510 -0.02858 -0.04370 -1.25551 D33 1.90997 -0.00026 -0.01636 -0.02496 -0.04135 1.86862 D34 -3.13898 0.00006 0.00172 0.00170 0.00348 -3.13551 D35 0.01273 0.00017 0.00255 0.00937 0.01200 0.02474 D36 -0.01853 0.00011 0.00038 0.00559 0.00601 -0.01252 D37 3.13318 0.00022 0.00121 0.01326 0.01454 -3.13546 D38 -0.32496 0.00002 0.00715 0.01257 0.01977 -0.30519 D39 1.79852 -0.00009 0.00734 0.01354 0.02086 1.81938 D40 -2.46473 -0.00006 0.00667 0.01291 0.01962 -2.44512 D41 2.82615 0.00013 0.00793 0.01977 0.02776 2.85391 D42 -1.33356 0.00002 0.00812 0.02074 0.02885 -1.30471 D43 0.68637 0.00004 0.00745 0.02011 0.02761 0.71398 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.075216 0.001800 NO RMS Displacement 0.019336 0.001200 NO Predicted change in Energy=-5.921362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245067 -0.727257 0.249117 2 1 0 -1.282924 -0.694366 1.355297 3 1 0 -2.151669 -1.271756 -0.071563 4 6 0 -1.249475 0.703196 -0.308129 5 1 0 -1.238523 0.671809 -1.414753 6 1 0 -2.179083 1.227873 -0.023269 7 6 0 0.016237 -1.481619 -0.197280 8 1 0 0.129059 -2.409118 0.397754 9 1 0 -0.095600 -1.811105 -1.252761 10 6 0 1.256880 -0.643673 -0.088082 11 1 0 2.191390 -1.198227 -0.167266 12 6 0 1.241729 0.683677 0.073068 13 1 0 2.160668 1.262771 0.143225 14 6 0 -0.023516 1.481514 0.193733 15 1 0 -0.165022 1.764892 1.258152 16 1 0 0.070532 2.433454 -0.364672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107316 0.000000 3 H 1.105098 1.767492 0.000000 4 C 1.535167 2.172852 2.184114 0.000000 5 H 2.173912 3.088945 2.532872 1.107123 0.000000 6 H 2.183830 2.529535 2.500246 1.104809 1.769205 7 C 1.535975 2.172114 2.181665 2.527396 2.773791 8 H 2.176919 2.418876 2.591443 3.476367 3.827215 9 H 2.179825 3.075518 2.431779 2.923263 2.738134 10 C 2.525951 2.921732 3.465973 2.853820 3.117304 11 H 3.493484 3.826609 4.344736 3.933803 4.100922 12 C 2.864592 3.149125 3.919157 2.520276 2.892301 13 H 3.945942 4.142201 5.006617 3.485099 3.785634 14 C 2.524664 2.769439 3.489973 1.536431 2.172346 15 H 2.897492 2.703163 3.864730 2.180934 3.080853 16 H 3.478166 3.817512 4.330436 2.177019 2.433041 6 7 8 9 10 6 H 0.000000 7 C 3.491569 0.000000 8 H 4.328104 1.107722 0.000000 9 H 3.884320 1.111354 1.769827 0.000000 10 C 3.913148 1.501091 2.150538 2.132739 0.000000 11 H 5.000773 2.193742 2.457379 2.604658 1.089546 12 C 3.465167 2.502684 3.302853 3.125734 1.337182 13 H 4.343083 3.499458 4.204164 4.060571 2.122466 14 C 2.181259 2.989085 3.898965 3.597066 2.497049 15 H 2.446808 3.562439 4.271900 4.370041 3.104083 16 H 2.575025 3.919027 4.902574 4.339653 3.309476 11 12 13 14 15 11 H 0.000000 12 C 2.121599 0.000000 13 H 2.480698 1.088448 0.000000 14 C 3.495304 1.500650 2.195691 0.000000 15 H 4.045314 2.133635 2.627550 1.110547 0.000000 16 H 4.210240 2.150590 2.448903 1.107633 1.770881 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 0.724501 -1.180296 0.309189 2 1 0 0.632465 -1.211469 1.412234 3 1 0 1.293759 -2.083682 0.024443 4 6 0 -0.673784 -1.201846 -0.324115 5 1 0 -0.582980 -1.197593 -1.427499 6 1 0 -1.204489 -2.134587 -0.061537 7 6 0 1.490203 0.085285 -0.104603 8 1 0 2.383257 0.210694 0.538652 9 1 0 1.877035 -0.030081 -1.140055 10 6 0 0.636256 1.318560 -0.049086 11 1 0 1.185679 2.257788 -0.104717 12 6 0 -0.697649 1.291792 0.040567 13 1 0 -1.288079 2.205600 0.073214 14 6 0 -1.489192 0.019796 0.126796 15 1 0 -1.828143 -0.117668 1.175381 16 1 0 -2.410518 0.101245 -0.482610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7197196 4.5413270 2.5501714 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 146.4810771030 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001375 -0.000476 0.008254 Ang= 0.96 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) = -0.615282176878E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000810276 0.000382111 0.000650158 2 1 -0.000070554 0.000119831 0.000082522 3 1 0.000389090 0.000318765 -0.000420119 4 6 -0.000598875 -0.000315113 -0.000138379 5 1 -0.000168032 -0.000107515 -0.000076613 6 1 0.000211980 -0.000303419 0.000293987 7 6 0.000344772 -0.000162193 -0.001037583 8 1 0.000116131 0.000093392 0.000187310 9 1 0.000010144 0.000111955 0.000253806 10 6 0.000863529 -0.000412036 0.000024943 11 1 -0.000344825 0.000211424 0.000132656 12 6 -0.000001864 -0.000453293 0.000236862 13 1 -0.000097396 -0.000085358 -0.000096002 14 6 0.000141961 0.000538656 -0.000000149 15 1 -0.000020036 0.000038930 -0.000058664 16 1 0.000034252 0.000023863 -0.000034734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037583 RMS 0.000338091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745620 RMS 0.000172831 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 22 23 DE= -7.09D-05 DEPred=-5.92D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 4.8000D+00 5.0835D-01 Trust test= 1.20D+00 RLast= 1.69D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00117 0.00450 0.00936 0.01594 0.01754 Eigenvalues --- 0.02942 0.03381 0.04437 0.04720 0.04937 Eigenvalues --- 0.05539 0.05612 0.05932 0.07313 0.08198 Eigenvalues --- 0.08853 0.09497 0.09839 0.11141 0.11860 Eigenvalues --- 0.12496 0.15999 0.16273 0.17712 0.18756 Eigenvalues --- 0.20644 0.26404 0.29164 0.30896 0.31480 Eigenvalues --- 0.32122 0.32636 0.32896 0.32975 0.33036 Eigenvalues --- 0.33334 0.35298 0.35435 0.39407 0.49347 Eigenvalues --- 0.59460 0.69546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-7.23187055D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29742 -0.34832 0.05090 Iteration 1 RMS(Cart)= 0.00979934 RMS(Int)= 0.00007020 Iteration 2 RMS(Cart)= 0.00006110 RMS(Int)= 0.00005072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09252 0.00009 0.00024 0.00052 0.00075 2.09328 R2 2.08833 -0.00035 -0.00072 -0.00132 -0.00204 2.08629 R3 2.90105 -0.00056 0.00111 -0.00176 -0.00064 2.90040 R4 2.90257 0.00075 0.00101 0.00101 0.00209 2.90466 R5 2.09216 0.00008 0.00041 0.00058 0.00099 2.09315 R6 2.08779 -0.00025 -0.00063 -0.00069 -0.00132 2.08647 R7 2.90343 0.00041 -0.00049 0.00211 0.00159 2.90502 R8 2.09329 0.00003 -0.00043 0.00012 -0.00032 2.09297 R9 2.10016 -0.00028 -0.00011 -0.00085 -0.00097 2.09919 R10 2.83665 -0.00002 0.00075 -0.00043 0.00036 2.83701 R11 2.05894 -0.00041 -0.00033 -0.00115 -0.00149 2.05746 R12 2.52691 -0.00008 0.00010 -0.00032 -0.00022 2.52668 R13 2.05687 -0.00013 0.00015 0.00008 0.00023 2.05710 R14 2.83582 0.00046 -0.00048 0.00049 -0.00005 2.83577 R15 2.09863 -0.00004 -0.00001 0.00007 0.00006 2.09869 R16 2.09312 0.00004 -0.00010 0.00041 0.00031 2.09344 A1 1.85092 0.00015 0.00109 0.00221 0.00334 1.85426 A2 1.91223 0.00001 -0.00152 0.00070 -0.00086 1.91137 A3 1.91027 0.00003 -0.00200 0.00285 0.00083 1.91110 A4 1.92988 -0.00023 0.00031 -0.00284 -0.00260 1.92728 A5 1.92555 0.00001 0.00028 -0.00259 -0.00240 1.92315 A6 1.93317 0.00003 0.00173 -0.00016 0.00177 1.93494 A7 1.91387 -0.00007 -0.00031 -0.00056 -0.00089 1.91298 A8 1.92979 -0.00013 -0.00013 -0.00313 -0.00328 1.92652 A9 1.92961 -0.00005 0.00217 0.00136 0.00358 1.93319 A10 1.85408 0.00006 0.00017 0.00064 0.00081 1.85489 A11 1.91024 0.00008 -0.00150 0.00253 0.00104 1.91128 A12 1.92474 0.00012 -0.00052 -0.00082 -0.00138 1.92336 A13 1.91638 -0.00005 -0.00009 -0.00173 -0.00192 1.91446 A14 1.91664 -0.00002 -0.00116 0.00134 0.00013 1.91677 A15 1.96426 0.00014 0.00020 -0.00020 0.00026 1.96452 A16 1.84645 0.00009 0.00119 0.00117 0.00239 1.84884 A17 1.92213 -0.00018 0.00075 -0.00092 -0.00026 1.92186 A18 1.89416 0.00002 -0.00085 0.00047 -0.00045 1.89371 A19 2.00367 0.00018 0.00062 0.00105 0.00159 2.00526 A20 2.15738 -0.00033 -0.00053 -0.00184 -0.00220 2.15519 A21 2.12200 0.00015 -0.00008 0.00076 0.00060 2.12260 A22 2.12507 -0.00017 -0.00026 -0.00075 -0.00105 2.12403 A23 2.14957 0.00028 0.00104 0.00150 0.00259 2.15216 A24 2.00841 -0.00011 -0.00080 -0.00067 -0.00151 2.00690 A25 1.95753 -0.00007 0.00136 0.00255 0.00392 1.96145 A26 1.91842 -0.00003 -0.00042 -0.00072 -0.00114 1.91728 A27 1.91606 0.00007 -0.00069 0.00005 -0.00064 1.91542 A28 1.89670 -0.00001 -0.00020 -0.00142 -0.00162 1.89508 A29 1.92282 0.00006 -0.00039 -0.00021 -0.00060 1.92222 A30 1.84909 -0.00002 0.00027 -0.00045 -0.00018 1.84891 D1 -3.11581 0.00013 0.00420 0.01088 0.01509 -3.10072 D2 -1.07707 0.00009 0.00415 0.00947 0.01363 -1.06345 D3 1.05955 0.00011 0.00487 0.00722 0.01208 1.07164 D4 -1.08185 0.00018 0.00482 0.01232 0.01713 -1.06472 D5 0.95689 0.00014 0.00476 0.01091 0.01566 0.97255 D6 3.09352 0.00016 0.00549 0.00867 0.01411 3.10763 D7 1.05831 0.00006 0.00655 0.00696 0.01350 1.07180 D8 3.09705 0.00002 0.00650 0.00555 0.01203 3.10907 D9 -1.04951 0.00004 0.00722 0.00330 0.01048 -1.03903 D10 0.79534 -0.00002 -0.00017 0.00418 0.00401 0.79935 D11 2.81863 0.00005 0.00055 0.00537 0.00588 2.82451 D12 -1.35243 0.00015 -0.00120 0.00677 0.00557 -1.34686 D13 -1.23494 -0.00023 -0.00049 0.00132 0.00086 -1.23408 D14 0.78835 -0.00016 0.00023 0.00251 0.00273 0.79108 D15 2.90047 -0.00006 -0.00152 0.00391 0.00242 2.90289 D16 2.90557 0.00003 -0.00224 0.00682 0.00461 2.91018 D17 -1.35432 0.00010 -0.00152 0.00801 0.00647 -1.34785 D18 0.75780 0.00021 -0.00327 0.00941 0.00616 0.76396 D19 0.80494 -0.00010 -0.00649 -0.01250 -0.01897 0.78597 D20 -1.30715 -0.00002 -0.00685 -0.01190 -0.01874 -1.32589 D21 2.94870 -0.00002 -0.00653 -0.01097 -0.01749 2.93121 D22 -1.30503 -0.00002 -0.00652 -0.01431 -0.02083 -1.32586 D23 2.86606 0.00005 -0.00689 -0.01371 -0.02060 2.84546 D24 0.83872 0.00005 -0.00657 -0.01278 -0.01935 0.81937 D25 2.94452 -0.00022 -0.00554 -0.01610 -0.02163 2.92290 D26 0.83243 -0.00014 -0.00590 -0.01550 -0.02140 0.81103 D27 -1.19491 -0.00014 -0.00558 -0.01457 -0.02015 -1.21506 D28 2.90274 -0.00007 -0.00281 -0.01024 -0.01307 2.88967 D29 -0.25631 -0.00008 -0.00142 -0.01166 -0.01310 -0.26942 D30 0.75819 0.00003 -0.00336 -0.00719 -0.01058 0.74761 D31 -2.40087 0.00002 -0.00197 -0.00861 -0.01062 -2.41148 D32 -1.25551 0.00001 -0.00472 -0.00835 -0.01305 -1.26856 D33 1.86862 0.00000 -0.00332 -0.00977 -0.01308 1.85554 D34 -3.13551 0.00010 0.00009 0.00671 0.00680 -3.12871 D35 0.02474 0.00006 0.00217 0.00163 0.00378 0.02852 D36 -0.01252 0.00009 0.00158 0.00520 0.00677 -0.00575 D37 -3.13546 0.00005 0.00366 0.00011 0.00375 -3.13172 D38 -0.30519 0.00011 0.00196 0.01091 0.01288 -0.29231 D39 1.81938 0.00003 0.00218 0.01069 0.01287 1.83225 D40 -2.44512 0.00003 0.00218 0.00922 0.01140 -2.43372 D41 2.85391 0.00007 0.00391 0.00614 0.01004 2.86395 D42 -1.30471 -0.00001 0.00413 0.00591 0.01004 -1.29467 D43 0.71398 -0.00001 0.00413 0.00444 0.00857 0.72255 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.038155 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-2.026800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245036 -0.729175 0.248201 2 1 0 -1.283933 -0.700200 1.354853 3 1 0 -2.148806 -1.272664 -0.078407 4 6 0 -1.253076 0.703334 -0.302749 5 1 0 -1.256853 0.675651 -1.410043 6 1 0 -2.178669 1.225383 -0.003078 7 6 0 0.017765 -1.481470 -0.201240 8 1 0 0.127043 -2.412709 0.388275 9 1 0 -0.090973 -1.801478 -1.259420 10 6 0 1.259244 -0.645877 -0.081395 11 1 0 2.193500 -1.200779 -0.149574 12 6 0 1.242459 0.681733 0.076429 13 1 0 2.161391 1.260840 0.148425 14 6 0 -0.021787 1.482550 0.187096 15 1 0 -0.160905 1.779388 1.248188 16 1 0 0.074253 2.427535 -0.382991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107714 0.000000 3 H 1.104017 1.769167 0.000000 4 C 1.534827 2.172212 2.181108 0.000000 5 H 2.173349 3.088422 2.522849 1.107646 0.000000 6 H 2.180621 2.520397 2.499361 1.104111 1.769604 7 C 1.537079 2.173988 2.180073 2.529567 2.781911 8 H 2.176352 2.420291 2.587853 3.477351 3.832373 9 H 2.180507 3.077399 2.430866 2.922291 2.741921 10 C 2.527249 2.921217 3.465209 2.860266 3.137274 11 H 3.493446 3.821834 4.343484 3.940557 4.124889 12 C 2.864925 3.150677 3.917183 2.524270 2.907954 13 H 3.946372 4.143839 5.004787 3.488976 3.802060 14 C 2.528201 2.778681 3.490832 1.537270 2.174242 15 H 2.910017 2.724138 3.876419 2.180856 3.079858 16 H 3.479043 3.827205 4.327382 2.177408 2.428122 6 7 8 9 10 6 H 0.000000 7 C 3.491511 0.000000 8 H 4.324949 1.107554 0.000000 9 H 3.885712 1.110843 1.770885 0.000000 10 C 3.914971 1.501282 2.150386 2.132192 0.000000 11 H 5.002358 2.194375 2.455260 2.609869 1.088760 12 C 3.464967 2.501285 3.304084 3.119114 1.337064 13 H 4.342848 3.498237 4.206074 4.053759 2.121852 14 C 2.180469 2.989613 3.903289 3.589155 2.498666 15 H 2.438024 3.572948 4.289060 4.372137 3.109103 16 H 2.581697 3.913636 4.901591 4.322033 3.307722 11 12 13 14 15 11 H 0.000000 12 C 2.121181 0.000000 13 H 2.479799 1.088569 0.000000 14 C 3.495868 1.500624 2.194747 0.000000 15 H 4.047018 2.132438 2.621340 1.110577 0.000000 16 H 4.208367 2.150255 2.449433 1.107799 1.770915 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 0.712965 -1.188031 0.309595 2 1 0 0.625036 -1.217335 1.413425 3 1 0 1.271313 -2.095394 0.020123 4 6 0 -0.688192 -1.198693 -0.316775 5 1 0 -0.601601 -1.212065 -1.420950 6 1 0 -1.227255 -2.120888 -0.037441 7 6 0 1.490578 0.069723 -0.109908 8 1 0 2.389320 0.182698 0.527411 9 1 0 1.866258 -0.048617 -1.148576 10 6 0 0.652206 1.313433 -0.045336 11 1 0 1.211767 2.246239 -0.091840 12 6 0 -0.681954 1.299986 0.041697 13 1 0 -1.262284 2.220365 0.074903 14 6 0 -1.489986 0.037935 0.120347 15 1 0 -1.843166 -0.091580 1.165274 16 1 0 -2.403089 0.130459 -0.500056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7122501 4.5413885 2.5459213 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 146.4482554960 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000626 -0.000211 0.005551 Ang= 0.64 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) = -0.617840728884E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.000232499 0.000361289 0.000631793 2 1 -0.000001566 -0.000049008 -0.000195907 3 1 -0.000151508 -0.000047260 -0.000287335 4 6 0.000172357 -0.000217570 -0.000441920 5 1 -0.000008704 -0.000005393 0.000233461 6 1 -0.000121554 0.000066306 0.000217894 7 6 0.000121156 0.000272605 -0.000343554 8 1 0.000122680 -0.000047941 0.000088582 9 1 -0.000047995 0.000002602 0.000129461 10 6 0.000083407 -0.000184397 0.000038262 11 1 -0.000108030 0.000012336 0.000005828 12 6 0.000035341 -0.000199330 -0.000115206 13 1 -0.000068995 -0.000076050 0.000100141 14 6 -0.000204265 0.000137521 0.000001793 15 1 -0.000059221 0.000037752 -0.000037294 16 1 0.000004396 -0.000063461 -0.000026000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631793 RMS 0.000181312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288652 RMS 0.000082943 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 22 23 24 DE= -2.56D-05 DEPred=-2.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 4.8000D+00 2.5807D-01 Trust test= 1.26D+00 RLast= 8.60D-02 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00114 0.00346 0.00952 0.01593 0.01765 Eigenvalues --- 0.02942 0.03376 0.04425 0.04878 0.04940 Eigenvalues --- 0.05319 0.05588 0.05944 0.07342 0.08208 Eigenvalues --- 0.08861 0.09523 0.09851 0.11133 0.11960 Eigenvalues --- 0.12486 0.16030 0.16271 0.17707 0.18704 Eigenvalues --- 0.20312 0.26666 0.29330 0.31057 0.31845 Eigenvalues --- 0.32232 0.32639 0.32957 0.32987 0.33281 Eigenvalues --- 0.34037 0.35173 0.35435 0.39413 0.48759 Eigenvalues --- 0.60074 0.70820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.48127344D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31399 -0.29795 -0.01737 0.00132 Iteration 1 RMS(Cart)= 0.00515903 RMS(Int)= 0.00001506 Iteration 2 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09328 -0.00020 0.00025 -0.00079 -0.00054 2.09274 R2 2.08629 0.00023 -0.00068 0.00103 0.00035 2.08664 R3 2.90040 -0.00020 -0.00014 0.00032 0.00019 2.90059 R4 2.90466 0.00006 0.00070 -0.00001 0.00070 2.90535 R5 2.09315 -0.00023 0.00033 -0.00073 -0.00039 2.09276 R6 2.08647 0.00019 -0.00045 0.00086 0.00041 2.08688 R7 2.90502 -0.00017 0.00048 -0.00073 -0.00026 2.90476 R8 2.09297 0.00010 -0.00013 0.00056 0.00043 2.09341 R9 2.09919 -0.00012 -0.00031 -0.00052 -0.00083 2.09836 R10 2.83701 -0.00029 0.00016 -0.00066 -0.00050 2.83651 R11 2.05746 -0.00010 -0.00048 -0.00015 -0.00064 2.05682 R12 2.52668 -0.00009 -0.00007 -0.00008 -0.00014 2.52655 R13 2.05710 -0.00009 0.00008 -0.00007 0.00001 2.05711 R14 2.83577 0.00020 -0.00004 0.00009 0.00005 2.83582 R15 2.09869 -0.00002 0.00002 -0.00005 -0.00003 2.09866 R16 2.09344 -0.00004 0.00009 -0.00009 0.00000 2.09344 A1 1.85426 0.00006 0.00111 0.00104 0.00215 1.85641 A2 1.91137 0.00005 -0.00035 0.00122 0.00087 1.91224 A3 1.91110 -0.00001 0.00015 0.00011 0.00027 1.91136 A4 1.92728 -0.00010 -0.00078 -0.00085 -0.00163 1.92566 A5 1.92315 -0.00002 -0.00072 -0.00106 -0.00178 1.92136 A6 1.93494 0.00003 0.00061 -0.00038 0.00022 1.93515 A7 1.91298 0.00000 -0.00030 0.00031 0.00001 1.91299 A8 1.92652 0.00000 -0.00102 -0.00006 -0.00107 1.92545 A9 1.93319 -0.00005 0.00122 0.00007 0.00127 1.93446 A10 1.85489 0.00004 0.00026 0.00075 0.00101 1.85590 A11 1.91128 0.00004 0.00025 -0.00016 0.00009 1.91137 A12 1.92336 -0.00002 -0.00045 -0.00088 -0.00132 1.92204 A13 1.91446 0.00004 -0.00059 -0.00036 -0.00095 1.91351 A14 1.91677 -0.00004 -0.00002 0.00025 0.00023 1.91700 A15 1.96452 0.00006 0.00006 -0.00052 -0.00048 1.96405 A16 1.84884 0.00001 0.00082 0.00051 0.00132 1.85016 A17 1.92186 -0.00012 -0.00002 -0.00073 -0.00074 1.92112 A18 1.89371 0.00005 -0.00019 0.00093 0.00074 1.89446 A19 2.00526 0.00002 0.00054 -0.00001 0.00054 2.00580 A20 2.15519 -0.00013 -0.00072 -0.00047 -0.00121 2.15398 A21 2.12260 0.00011 0.00019 0.00048 0.00067 2.12327 A22 2.12403 -0.00006 -0.00035 -0.00024 -0.00057 2.12345 A23 2.15216 0.00009 0.00088 0.00057 0.00143 2.15359 A24 2.00690 -0.00003 -0.00052 -0.00036 -0.00087 2.00603 A25 1.96145 -0.00005 0.00132 0.00033 0.00161 1.96306 A26 1.91728 -0.00004 -0.00038 -0.00031 -0.00068 1.91660 A27 1.91542 0.00002 -0.00024 -0.00019 -0.00042 1.91501 A28 1.89508 0.00005 -0.00053 0.00053 0.00002 1.89510 A29 1.92222 0.00002 -0.00022 -0.00051 -0.00072 1.92150 A30 1.84891 0.00000 -0.00005 0.00015 0.00010 1.84901 D1 -3.10072 0.00000 0.00481 0.00020 0.00501 -3.09571 D2 -1.06345 0.00005 0.00435 0.00127 0.00563 -1.05782 D3 1.07164 -0.00001 0.00392 0.00016 0.00408 1.07572 D4 -1.06472 0.00004 0.00550 0.00169 0.00719 -1.05753 D5 0.97255 0.00009 0.00504 0.00276 0.00781 0.98036 D6 3.10763 0.00003 0.00460 0.00165 0.00626 3.11389 D7 1.07180 -0.00004 0.00446 -0.00050 0.00397 1.07577 D8 3.10907 0.00000 0.00400 0.00057 0.00458 3.11365 D9 -1.03903 -0.00005 0.00356 -0.00054 0.00303 -1.03600 D10 0.79935 -0.00005 0.00154 0.00044 0.00199 0.80134 D11 2.82451 -0.00004 0.00218 0.00099 0.00318 2.82768 D12 -1.34686 0.00003 0.00196 0.00201 0.00397 -1.34289 D13 -1.23408 -0.00010 0.00053 -0.00027 0.00026 -1.23382 D14 0.79108 -0.00009 0.00116 0.00028 0.00144 0.79252 D15 2.90289 -0.00002 0.00094 0.00130 0.00224 2.90513 D16 2.91018 0.00003 0.00160 0.00180 0.00339 2.91357 D17 -1.34785 0.00004 0.00223 0.00234 0.00458 -1.34328 D18 0.76396 0.00011 0.00201 0.00336 0.00537 0.76933 D19 0.78597 -0.00002 -0.00637 -0.00280 -0.00917 0.77680 D20 -1.32589 -0.00002 -0.00632 -0.00348 -0.00980 -1.33569 D21 2.93121 -0.00001 -0.00591 -0.00337 -0.00928 2.92192 D22 -1.32586 -0.00001 -0.00694 -0.00312 -0.01006 -1.33592 D23 2.84546 -0.00001 -0.00689 -0.00380 -0.01068 2.83477 D24 0.81937 0.00000 -0.00648 -0.00369 -0.01017 0.80920 D25 2.92290 -0.00007 -0.00715 -0.00343 -0.01057 2.91232 D26 0.81103 -0.00007 -0.00709 -0.00411 -0.01120 0.79983 D27 -1.21506 -0.00006 -0.00668 -0.00400 -0.01068 -1.22574 D28 2.88967 -0.00003 -0.00446 -0.00357 -0.00803 2.88165 D29 -0.26942 -0.00002 -0.00442 -0.00313 -0.00755 -0.27697 D30 0.74761 -0.00003 -0.00372 -0.00220 -0.00592 0.74168 D31 -2.41148 -0.00003 -0.00368 -0.00177 -0.00545 -2.41693 D32 -1.26856 -0.00001 -0.00458 -0.00294 -0.00752 -1.27608 D33 1.85554 0.00000 -0.00454 -0.00251 -0.00705 1.84849 D34 -3.12871 -0.00004 0.00217 -0.00261 -0.00044 -3.12915 D35 0.02852 -0.00002 0.00134 -0.00032 0.00102 0.02954 D36 -0.00575 -0.00004 0.00222 -0.00215 0.00007 -0.00569 D37 -3.13172 -0.00001 0.00139 0.00013 0.00153 -3.13019 D38 -0.29231 0.00004 0.00426 0.00324 0.00751 -0.28480 D39 1.83225 -0.00002 0.00427 0.00343 0.00771 1.83996 D40 -2.43372 0.00002 0.00380 0.00363 0.00744 -2.42628 D41 2.86395 0.00006 0.00349 0.00539 0.00888 2.87284 D42 -1.29467 0.00001 0.00350 0.00558 0.00908 -1.28559 D43 0.72255 0.00005 0.00303 0.00578 0.00881 0.73136 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.019978 0.001800 NO RMS Displacement 0.005159 0.001200 NO Predicted change in Energy=-4.122654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244270 -0.729922 0.248842 2 1 0 -1.281949 -0.703313 1.355310 3 1 0 -2.147385 -1.273394 -0.080217 4 6 0 -1.254583 0.703340 -0.300383 5 1 0 -1.264779 0.677001 -1.407462 6 1 0 -2.178345 1.224953 0.006417 7 6 0 0.018384 -1.481126 -0.204083 8 1 0 0.126650 -2.414661 0.382412 9 1 0 -0.090069 -1.795881 -1.263405 10 6 0 1.259985 -0.647013 -0.078636 11 1 0 2.193942 -1.202412 -0.141249 12 6 0 1.242319 0.680632 0.078186 13 1 0 2.161173 1.259273 0.154832 14 6 0 -0.021382 1.483103 0.183319 15 1 0 -0.160112 1.787671 1.242251 16 1 0 0.076037 2.423814 -0.393563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107428 0.000000 3 H 1.104201 1.770511 0.000000 4 C 1.534925 2.172726 2.180148 0.000000 5 H 2.173291 3.088441 2.518852 1.107439 0.000000 6 H 2.180092 2.518183 2.500040 1.104330 1.770285 7 C 1.537448 2.174297 2.179232 2.530140 2.784267 8 H 2.176145 2.420619 2.586069 3.477922 3.833810 9 H 2.180675 3.077654 2.430119 2.920549 2.741503 10 C 2.526936 2.919041 3.464466 2.862809 3.145349 11 H 3.492380 3.817146 4.342336 3.943289 4.135001 12 C 2.863897 3.149329 3.915789 2.525539 2.914224 13 H 3.944968 4.141012 5.003331 3.490511 3.810111 14 C 2.529274 2.782625 3.491077 1.537135 2.174033 15 H 2.915567 2.734283 3.881790 2.180221 3.078125 16 H 3.478785 3.831658 4.325637 2.176985 2.424280 6 7 8 9 10 6 H 0.000000 7 C 3.491818 0.000000 8 H 4.324484 1.107784 0.000000 9 H 3.885716 1.110404 1.771601 0.000000 10 C 3.915814 1.501018 2.149789 2.132187 0.000000 11 H 5.003079 2.194238 2.453051 2.613071 1.088423 12 C 3.464445 2.500178 3.304255 3.115804 1.336991 13 H 4.342191 3.497163 4.205813 4.051352 2.121456 14 C 2.179548 2.989701 3.905651 3.584615 2.499582 15 H 2.432530 3.578936 4.298971 4.373221 3.112733 16 H 2.584471 3.909960 4.900565 4.311617 3.306189 11 12 13 14 15 11 H 0.000000 12 C 2.121224 0.000000 13 H 2.479643 1.088574 0.000000 14 C 3.496425 1.500650 2.194187 0.000000 15 H 4.049227 2.132462 2.617259 1.110561 0.000000 16 H 4.206982 2.149755 2.450446 1.107800 1.770969 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 0.702718 -1.193537 0.310957 2 1 0 0.617138 -1.219980 1.414757 3 1 0 1.252870 -2.105526 0.019637 4 6 0 -0.699474 -1.194227 -0.313423 5 1 0 -0.614660 -1.215658 -1.417401 6 1 0 -1.246748 -2.109375 -0.026127 7 6 0 1.490719 0.056609 -0.113230 8 1 0 2.393021 0.160861 0.520936 9 1 0 1.859915 -0.065626 -1.153302 10 6 0 0.664862 1.308086 -0.043806 11 1 0 1.233053 2.235490 -0.085571 12 6 0 -0.669338 1.305924 0.042509 13 1 0 -1.241069 2.231520 0.079770 14 6 0 -1.490124 0.051827 0.116699 15 1 0 -1.851852 -0.073206 1.159227 16 1 0 -2.397836 0.153408 -0.510168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111278 4.5413056 2.5449342 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 146.4427647339 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000344 -0.000080 0.004525 Ang= 0.52 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) = -0.618338159782E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000322910 0.000260719 0.000153546 2 1 -0.000032398 -0.000038823 -0.000168746 3 1 -0.000185959 -0.000041347 -0.000078543 4 6 0.000142760 -0.000250396 -0.000251165 5 1 -0.000028744 -0.000016418 0.000171570 6 1 -0.000121646 0.000035170 0.000085007 7 6 -0.000045372 0.000224599 0.000132478 8 1 0.000080987 -0.000047572 -0.000049458 9 1 -0.000053793 -0.000068695 -0.000001930 10 6 -0.000090299 -0.000012460 -0.000015114 11 1 0.000026000 -0.000031662 -0.000040743 12 6 0.000127301 -0.000050308 -0.000009439 13 1 -0.000025025 -0.000036866 0.000071545 14 6 -0.000123210 0.000052921 0.000033648 15 1 -0.000002561 0.000037621 -0.000008664 16 1 0.000009049 -0.000016483 -0.000023992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322910 RMS 0.000113427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207983 RMS 0.000053154 Search for a local minimum. Step number 25 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 22 23 24 25 DE= -4.97D-06 DEPred=-4.12D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 4.8000D+00 1.3566D-01 Trust test= 1.21D+00 RLast= 4.52D-02 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00110 0.00300 0.00961 0.01585 0.01767 Eigenvalues --- 0.02945 0.03362 0.04427 0.04708 0.04941 Eigenvalues --- 0.05143 0.05583 0.05983 0.07418 0.08215 Eigenvalues --- 0.08860 0.09637 0.09846 0.11193 0.11901 Eigenvalues --- 0.12558 0.16020 0.16269 0.17723 0.18667 Eigenvalues --- 0.20442 0.26632 0.29671 0.31063 0.32009 Eigenvalues --- 0.32352 0.32639 0.32941 0.32986 0.33265 Eigenvalues --- 0.33823 0.35230 0.35506 0.39625 0.48541 Eigenvalues --- 0.59547 0.69384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.88463047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37196 -0.38777 -0.03376 0.05211 -0.00254 Iteration 1 RMS(Cart)= 0.00177616 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09274 -0.00017 -0.00026 -0.00039 -0.00065 2.09209 R2 2.08664 0.00020 0.00030 0.00039 0.00069 2.08733 R3 2.90059 -0.00021 -0.00012 -0.00019 -0.00031 2.90028 R4 2.90535 -0.00009 0.00009 -0.00011 -0.00002 2.90533 R5 2.09276 -0.00017 -0.00023 -0.00030 -0.00054 2.09222 R6 2.08688 0.00014 0.00029 0.00022 0.00051 2.08739 R7 2.90476 0.00000 -0.00007 0.00034 0.00028 2.90504 R8 2.09341 0.00002 0.00026 -0.00021 0.00005 2.09346 R9 2.09836 0.00003 -0.00029 0.00021 -0.00008 2.09828 R10 2.83651 -0.00009 -0.00033 0.00031 -0.00002 2.83649 R11 2.05682 0.00004 -0.00016 0.00015 -0.00001 2.05681 R12 2.52655 -0.00003 -0.00006 0.00003 -0.00003 2.52652 R13 2.05711 -0.00004 -0.00003 -0.00002 -0.00005 2.05706 R14 2.83582 0.00011 0.00010 -0.00010 0.00000 2.83582 R15 2.09866 0.00000 -0.00002 0.00006 0.00004 2.09870 R16 2.09344 0.00000 0.00001 -0.00008 -0.00006 2.09338 A1 1.85641 0.00000 0.00055 -0.00005 0.00050 1.85691 A2 1.91224 0.00002 0.00058 0.00002 0.00060 1.91284 A3 1.91136 0.00000 0.00041 0.00001 0.00042 1.91178 A4 1.92566 -0.00006 -0.00071 -0.00029 -0.00100 1.92466 A5 1.92136 0.00002 -0.00073 0.00022 -0.00051 1.92085 A6 1.93515 0.00003 -0.00007 0.00009 0.00002 1.93518 A7 1.91299 -0.00002 0.00008 -0.00022 -0.00014 1.91285 A8 1.92545 -0.00002 -0.00038 -0.00034 -0.00072 1.92473 A9 1.93446 0.00000 0.00013 0.00024 0.00037 1.93483 A10 1.85590 0.00001 0.00034 0.00008 0.00042 1.85632 A11 1.91137 0.00004 0.00026 0.00027 0.00053 1.91190 A12 1.92204 -0.00001 -0.00042 -0.00003 -0.00046 1.92158 A13 1.91351 0.00008 -0.00036 0.00056 0.00020 1.91371 A14 1.91700 -0.00005 0.00026 -0.00039 -0.00013 1.91687 A15 1.96405 0.00003 -0.00007 -0.00015 -0.00022 1.96382 A16 1.85016 -0.00004 0.00025 -0.00044 -0.00019 1.84998 A17 1.92112 -0.00007 -0.00050 0.00005 -0.00045 1.92067 A18 1.89446 0.00004 0.00045 0.00035 0.00080 1.89526 A19 2.00580 -0.00001 0.00005 0.00000 0.00005 2.00585 A20 2.15398 -0.00001 -0.00030 0.00010 -0.00020 2.15378 A21 2.12327 0.00002 0.00025 -0.00010 0.00016 2.12343 A22 2.12345 0.00001 -0.00014 0.00011 -0.00003 2.12342 A23 2.15359 -0.00004 0.00028 -0.00001 0.00027 2.15386 A24 2.00603 0.00003 -0.00014 -0.00010 -0.00025 2.00579 A25 1.96306 -0.00003 0.00026 0.00021 0.00047 1.96353 A26 1.91660 0.00000 -0.00017 0.00027 0.00010 1.91670 A27 1.91501 0.00002 -0.00004 0.00009 0.00005 1.91506 A28 1.89510 0.00002 0.00010 -0.00010 -0.00001 1.89509 A29 1.92150 0.00000 -0.00017 -0.00047 -0.00065 1.92085 A30 1.84901 -0.00001 0.00000 -0.00001 -0.00001 1.84900 D1 -3.09571 0.00003 0.00156 0.00074 0.00230 -3.09341 D2 -1.05782 0.00002 0.00181 0.00050 0.00231 -1.05551 D3 1.07572 -0.00001 0.00110 0.00039 0.00149 1.07720 D4 -1.05753 0.00000 0.00217 0.00051 0.00268 -1.05485 D5 0.98036 -0.00001 0.00241 0.00028 0.00269 0.98305 D6 3.11389 -0.00004 0.00171 0.00016 0.00187 3.11576 D7 1.07577 0.00000 0.00071 0.00065 0.00137 1.07714 D8 3.11365 -0.00001 0.00096 0.00042 0.00137 3.11503 D9 -1.03600 -0.00004 0.00025 0.00030 0.00056 -1.03544 D10 0.80134 -0.00001 -0.00052 0.00056 0.00004 0.80138 D11 2.82768 -0.00004 -0.00028 0.00013 -0.00015 2.82753 D12 -1.34289 -0.00001 0.00043 0.00019 0.00062 -1.34227 D13 -1.23382 -0.00002 -0.00101 0.00049 -0.00052 -1.23434 D14 0.79252 -0.00005 -0.00077 0.00006 -0.00071 0.79181 D15 2.90513 -0.00001 -0.00006 0.00013 0.00007 2.90520 D16 2.91357 0.00003 0.00043 0.00065 0.00108 2.91465 D17 -1.34328 0.00000 0.00067 0.00022 0.00089 -1.34239 D18 0.76933 0.00003 0.00138 0.00028 0.00167 0.77100 D19 0.77680 0.00001 -0.00175 -0.00121 -0.00296 0.77384 D20 -1.33569 0.00000 -0.00193 -0.00140 -0.00334 -1.33903 D21 2.92192 0.00000 -0.00182 -0.00160 -0.00342 2.91850 D22 -1.33592 0.00000 -0.00211 -0.00126 -0.00337 -1.33929 D23 2.83477 0.00000 -0.00229 -0.00146 -0.00375 2.83102 D24 0.80920 0.00000 -0.00218 -0.00166 -0.00383 0.80537 D25 2.91232 -0.00003 -0.00243 -0.00150 -0.00393 2.90839 D26 0.79983 -0.00003 -0.00261 -0.00170 -0.00431 0.79552 D27 -1.22574 -0.00003 -0.00250 -0.00190 -0.00439 -1.23013 D28 2.88165 0.00003 -0.00144 -0.00025 -0.00169 2.87995 D29 -0.27697 0.00003 -0.00141 0.00005 -0.00137 -0.27833 D30 0.74168 -0.00005 -0.00057 -0.00090 -0.00147 0.74022 D31 -2.41693 -0.00005 -0.00054 -0.00060 -0.00114 -2.41807 D32 -1.27608 0.00001 -0.00084 -0.00061 -0.00145 -1.27752 D33 1.84849 0.00001 -0.00081 -0.00031 -0.00112 1.84737 D34 -3.12915 -0.00003 -0.00040 -0.00125 -0.00165 -3.13079 D35 0.02954 -0.00004 -0.00020 -0.00103 -0.00123 0.02830 D36 -0.00569 -0.00003 -0.00037 -0.00093 -0.00130 -0.00699 D37 -3.13019 -0.00004 -0.00018 -0.00071 -0.00089 -3.13108 D38 -0.28480 0.00003 0.00181 0.00164 0.00344 -0.28136 D39 1.83996 0.00002 0.00183 0.00205 0.00388 1.84384 D40 -2.42628 0.00002 0.00180 0.00172 0.00351 -2.42276 D41 2.87284 0.00003 0.00199 0.00184 0.00383 2.87666 D42 -1.28559 0.00002 0.00201 0.00225 0.00426 -1.28133 D43 0.73136 0.00002 0.00198 0.00192 0.00390 0.73526 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007070 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-8.211817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243888 -0.730041 0.249170 2 1 0 -1.281592 -0.704300 1.355315 3 1 0 -2.147149 -1.273357 -0.080976 4 6 0 -1.254960 0.703146 -0.299773 5 1 0 -1.267502 0.676814 -1.406543 6 1 0 -2.178384 1.224452 0.009520 7 6 0 0.018521 -1.480939 -0.204905 8 1 0 0.127033 -2.415159 0.380506 9 1 0 -0.090507 -1.794694 -1.264422 10 6 0 1.260186 -0.647144 -0.078109 11 1 0 2.194098 -1.202709 -0.139861 12 6 0 1.242401 0.680423 0.079229 13 1 0 2.161175 1.258803 0.158387 14 6 0 -0.021171 1.483384 0.182125 15 1 0 -0.159808 1.790994 1.240213 16 1 0 0.077165 2.422393 -0.397305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107086 0.000000 3 H 1.104567 1.770860 0.000000 4 C 1.534759 2.172770 2.179549 0.000000 5 H 2.172829 3.087966 2.516759 1.107154 0.000000 6 H 2.179623 2.517038 2.499642 1.104597 1.770550 7 C 1.537435 2.174338 2.179122 2.530015 2.784544 8 H 2.176303 2.421057 2.586229 3.478004 3.833871 9 H 2.180536 3.077445 2.429427 2.919881 2.741144 10 C 2.526732 2.918666 3.464403 2.863281 3.147508 11 H 3.492064 3.816331 4.342221 3.943838 4.137604 12 C 2.863551 3.149031 3.915606 2.526059 2.916701 13 H 3.944388 4.139934 5.003077 3.491224 3.813599 14 C 2.529582 2.784061 3.491221 1.537281 2.174341 15 H 2.917707 2.738273 3.883981 2.180443 3.077937 16 H 3.478642 3.833289 4.325066 2.177126 2.423579 6 7 8 9 10 6 H 0.000000 7 C 3.491634 0.000000 8 H 4.324274 1.107813 0.000000 9 H 3.885538 1.110363 1.771465 0.000000 10 C 3.915906 1.501008 2.149475 2.132741 0.000000 11 H 5.003202 2.194261 2.452259 2.614288 1.088419 12 C 3.464477 2.500020 3.304155 3.115806 1.336976 13 H 4.342248 3.497018 4.205362 4.051950 2.121402 14 C 2.179543 2.989745 3.906400 3.583728 2.499750 15 H 2.431095 3.581300 4.302685 4.374375 3.114301 16 H 2.586130 3.908510 4.899937 4.308576 3.305069 11 12 13 14 15 11 H 0.000000 12 C 2.121299 0.000000 13 H 2.479734 1.088547 0.000000 14 C 3.496597 1.500650 2.194000 0.000000 15 H 4.050646 2.132474 2.615442 1.110582 0.000000 16 H 4.205835 2.149261 2.450680 1.107767 1.770956 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 0.702140 -1.193509 0.311640 2 1 0 0.617359 -1.219608 1.415167 3 1 0 1.251716 -2.106039 0.019540 4 6 0 -0.699962 -1.194385 -0.312536 5 1 0 -0.615140 -1.218539 -1.416171 6 1 0 -1.247571 -2.108790 -0.022495 7 6 0 1.490596 0.055828 -0.114039 8 1 0 2.393659 0.160011 0.519106 9 1 0 1.858799 -0.067488 -1.154291 10 6 0 0.665660 1.307848 -0.043682 11 1 0 1.234476 2.234893 -0.084823 12 6 0 -0.668497 1.306321 0.043068 13 1 0 -1.239602 2.232180 0.082535 14 6 0 -1.490337 0.052802 0.115326 15 1 0 -1.855190 -0.071601 1.156863 16 1 0 -2.396108 0.155557 -0.514093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7107175 4.5413953 2.5446882 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 146.4408682700 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000033 0.000261 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) = -0.618451632820E-02 A.U. after 9 cycles NFock= 8 Conv=0.45D-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 0.000184136 0.000069479 -0.000094491 2 1 -0.000027175 -0.000029280 -0.000045634 3 1 -0.000087876 -0.000013728 0.000034146 4 6 0.000122440 -0.000066671 -0.000011474 5 1 -0.000004452 0.000026192 0.000061089 6 1 -0.000038563 0.000022897 0.000004762 7 6 -0.000022146 0.000187417 0.000190148 8 1 0.000048164 -0.000049780 -0.000046581 9 1 -0.000009296 -0.000041443 -0.000015085 10 6 -0.000115784 -0.000015259 -0.000054050 11 1 0.000025363 -0.000022735 -0.000027003 12 6 0.000116646 -0.000068570 0.000016752 13 1 -0.000000869 -0.000024260 0.000033800 14 6 -0.000144749 -0.000004586 0.000019502 15 1 -0.000018513 0.000014833 -0.000028826 16 1 -0.000027328 0.000015495 -0.000037053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190148 RMS 0.000069388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117282 RMS 0.000031613 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -1.13D-06 DEPred=-8.21D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 4.8000D+00 5.0029D-02 Trust test= 1.38D+00 RLast= 1.67D-02 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00280 0.00898 0.01576 0.01764 Eigenvalues --- 0.02897 0.03350 0.04330 0.04438 0.04915 Eigenvalues --- 0.05437 0.05581 0.05967 0.07220 0.08346 Eigenvalues --- 0.08928 0.09594 0.09861 0.11342 0.11739 Eigenvalues --- 0.12579 0.16017 0.16309 0.17739 0.18709 Eigenvalues --- 0.20515 0.26435 0.30151 0.31207 0.31743 Eigenvalues --- 0.32118 0.32354 0.32793 0.32977 0.33104 Eigenvalues --- 0.33444 0.35209 0.35455 0.39585 0.48190 Eigenvalues --- 0.56898 0.67478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.59047239D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36076 -0.30393 -0.12573 0.06894 -0.00004 Iteration 1 RMS(Cart)= 0.00070408 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09209 -0.00005 -0.00032 0.00004 -0.00027 2.09182 R2 2.08733 0.00007 0.00041 -0.00003 0.00038 2.08771 R3 2.90028 -0.00006 -0.00006 0.00010 0.00004 2.90031 R4 2.90533 -0.00008 -0.00011 -0.00008 -0.00020 2.90513 R5 2.09222 -0.00006 -0.00028 0.00003 -0.00025 2.09196 R6 2.08739 0.00004 0.00030 -0.00006 0.00024 2.08763 R7 2.90504 -0.00010 -0.00002 -0.00011 -0.00013 2.90491 R8 2.09346 0.00002 0.00007 -0.00003 0.00003 2.09349 R9 2.09828 0.00003 -0.00001 0.00006 0.00005 2.09833 R10 2.83649 -0.00011 -0.00006 -0.00009 -0.00015 2.83634 R11 2.05681 0.00003 0.00006 0.00003 0.00010 2.05691 R12 2.52652 -0.00003 0.00000 -0.00005 -0.00005 2.52647 R13 2.05706 -0.00001 -0.00003 0.00001 -0.00003 2.05703 R14 2.83582 0.00012 0.00001 0.00017 0.00017 2.83599 R15 2.09870 -0.00002 0.00001 -0.00006 -0.00005 2.09865 R16 2.09338 0.00003 -0.00004 0.00007 0.00003 2.09340 A1 1.85691 -0.00002 0.00007 -0.00025 -0.00017 1.85674 A2 1.91284 0.00000 0.00033 -0.00002 0.00031 1.91314 A3 1.91178 0.00000 0.00011 0.00007 0.00018 1.91196 A4 1.92466 -0.00001 -0.00027 0.00001 -0.00026 1.92439 A5 1.92085 0.00002 -0.00012 0.00016 0.00004 1.92089 A6 1.93518 0.00001 -0.00010 0.00002 -0.00008 1.93510 A7 1.91285 0.00001 0.00001 0.00011 0.00012 1.91297 A8 1.92473 0.00000 -0.00009 -0.00001 -0.00011 1.92462 A9 1.93483 0.00001 -0.00004 0.00015 0.00012 1.93494 A10 1.85632 -0.00001 0.00015 -0.00010 0.00006 1.85638 A11 1.91190 0.00000 0.00012 -0.00008 0.00004 1.91194 A12 1.92158 -0.00001 -0.00015 -0.00008 -0.00023 1.92135 A13 1.91371 0.00005 0.00015 0.00020 0.00035 1.91406 A14 1.91687 -0.00002 -0.00004 0.00006 0.00002 1.91689 A15 1.96382 0.00003 -0.00012 0.00003 -0.00010 1.96373 A16 1.84998 -0.00003 -0.00016 -0.00027 -0.00042 1.84955 A17 1.92067 -0.00003 -0.00019 -0.00002 -0.00021 1.92046 A18 1.89526 0.00000 0.00036 -0.00002 0.00034 1.89560 A19 2.00585 -0.00001 -0.00006 0.00000 -0.00006 2.00579 A20 2.15378 0.00001 0.00001 0.00004 0.00005 2.15383 A21 2.12343 0.00001 0.00005 -0.00004 0.00001 2.12344 A22 2.12342 0.00000 0.00003 -0.00003 0.00000 2.12342 A23 2.15386 -0.00004 0.00000 0.00001 0.00002 2.15387 A24 2.00579 0.00004 -0.00003 0.00002 -0.00002 2.00577 A25 1.96353 -0.00002 -0.00001 0.00008 0.00008 1.96361 A26 1.91670 -0.00001 0.00008 -0.00003 0.00004 1.91674 A27 1.91506 -0.00002 0.00004 -0.00018 -0.00015 1.91491 A28 1.89509 0.00002 0.00011 0.00009 0.00020 1.89529 A29 1.92085 0.00003 -0.00023 0.00004 -0.00019 1.92066 A30 1.84900 0.00000 0.00002 0.00000 0.00002 1.84902 D1 -3.09341 0.00001 0.00007 0.00037 0.00045 -3.09296 D2 -1.05551 0.00001 0.00021 0.00032 0.00053 -1.05498 D3 1.07720 0.00000 -0.00006 0.00031 0.00024 1.07745 D4 -1.05485 -0.00003 0.00020 0.00007 0.00027 -1.05458 D5 0.98305 -0.00003 0.00033 0.00001 0.00035 0.98339 D6 3.11576 -0.00003 0.00006 0.00000 0.00006 3.11582 D7 1.07714 0.00000 -0.00021 0.00029 0.00008 1.07721 D8 3.11503 0.00000 -0.00007 0.00023 0.00016 3.11519 D9 -1.03544 -0.00001 -0.00035 0.00022 -0.00013 -1.03557 D10 0.80138 0.00000 -0.00015 0.00011 -0.00004 0.80134 D11 2.82753 -0.00002 -0.00028 -0.00006 -0.00034 2.82719 D12 -1.34227 -0.00002 0.00007 -0.00003 0.00004 -1.34223 D13 -1.23434 0.00002 -0.00023 0.00027 0.00004 -1.23429 D14 0.79181 0.00000 -0.00036 0.00010 -0.00026 0.79155 D15 2.90520 0.00000 -0.00001 0.00014 0.00013 2.90533 D16 2.91465 0.00001 0.00026 0.00014 0.00041 2.91506 D17 -1.34239 -0.00001 0.00014 -0.00003 0.00011 -1.34228 D18 0.77100 -0.00001 0.00048 0.00001 0.00049 0.77149 D19 0.77384 0.00000 -0.00028 -0.00069 -0.00097 0.77287 D20 -1.33903 -0.00001 -0.00047 -0.00084 -0.00131 -1.34034 D21 2.91850 0.00001 -0.00056 -0.00071 -0.00127 2.91723 D22 -1.33929 -0.00002 -0.00035 -0.00087 -0.00123 -1.34052 D23 2.83102 -0.00002 -0.00054 -0.00102 -0.00156 2.82946 D24 0.80537 -0.00001 -0.00063 -0.00090 -0.00153 0.80384 D25 2.90839 0.00000 -0.00053 -0.00066 -0.00119 2.90720 D26 0.79552 -0.00001 -0.00072 -0.00081 -0.00153 0.79400 D27 -1.23013 0.00001 -0.00080 -0.00068 -0.00149 -1.23162 D28 2.87995 0.00002 -0.00017 0.00012 -0.00005 2.87990 D29 -0.27833 0.00003 -0.00002 0.00023 0.00021 -0.27813 D30 0.74022 -0.00004 -0.00014 -0.00014 -0.00028 0.73994 D31 -2.41807 -0.00004 0.00001 -0.00003 -0.00002 -2.41809 D32 -1.27752 0.00001 -0.00005 0.00020 0.00015 -1.27738 D33 1.84737 0.00002 0.00010 0.00031 0.00040 1.84778 D34 -3.13079 -0.00002 -0.00109 -0.00027 -0.00135 -3.13215 D35 0.02830 -0.00003 -0.00065 -0.00079 -0.00144 0.02686 D36 -0.00699 -0.00002 -0.00093 -0.00015 -0.00108 -0.00807 D37 -3.13108 -0.00003 -0.00049 -0.00068 -0.00117 -3.13224 D38 -0.28136 0.00001 0.00078 0.00099 0.00177 -0.27958 D39 1.84384 0.00000 0.00095 0.00107 0.00202 1.84585 D40 -2.42276 0.00003 0.00091 0.00114 0.00205 -2.42071 D41 2.87666 0.00001 0.00119 0.00050 0.00169 2.87835 D42 -1.28133 0.00000 0.00136 0.00057 0.00194 -1.27939 D43 0.73526 0.00002 0.00132 0.00065 0.00197 0.73723 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003788 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-2.481181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243664 -0.730094 0.249392 2 1 0 -1.281323 -0.704639 1.355400 3 1 0 -2.147207 -1.273355 -0.080742 4 6 0 -1.254952 0.703080 -0.299639 5 1 0 -1.267994 0.676822 -1.406270 6 1 0 -2.178328 1.224414 0.010205 7 6 0 0.018528 -1.480861 -0.205149 8 1 0 0.127436 -2.415368 0.379763 9 1 0 -0.090845 -1.794566 -1.264672 10 6 0 1.260133 -0.647142 -0.078196 11 1 0 2.194054 -1.202759 -0.140252 12 6 0 1.242414 0.680309 0.079895 13 1 0 2.161191 1.258470 0.160391 14 6 0 -0.021190 1.483521 0.181783 15 1 0 -0.160091 1.792416 1.239433 16 1 0 0.077454 2.421818 -0.398773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106942 0.000000 3 H 1.104767 1.770790 0.000000 4 C 1.534780 2.172906 2.179524 0.000000 5 H 2.172837 3.087950 2.516590 1.107020 0.000000 6 H 2.179658 2.517024 2.499618 1.104725 1.770584 7 C 1.537331 2.174269 2.179207 2.529877 2.784497 8 H 2.176479 2.421376 2.586553 3.478117 3.833898 9 H 2.180477 3.077329 2.429398 2.919703 2.741074 10 C 2.526498 2.918476 3.464406 2.863178 3.147711 11 H 3.491868 3.816195 4.342242 3.943764 4.137802 12 C 2.863311 3.148688 3.915627 2.526144 2.917335 13 H 3.944027 4.139172 5.003056 3.491436 3.814715 14 C 2.529645 2.784484 3.491307 1.537213 2.174211 15 H 2.918453 2.739688 3.884642 2.180394 3.077620 16 H 3.478508 3.833814 4.324877 2.176969 2.422869 6 7 8 9 10 6 H 0.000000 7 C 3.491571 0.000000 8 H 4.324481 1.107830 0.000000 9 H 3.885504 1.110388 1.771216 0.000000 10 C 3.915808 1.500929 2.149268 2.132943 0.000000 11 H 5.003153 2.194189 2.451886 2.614444 1.088472 12 C 3.464446 2.499960 3.303984 3.116159 1.336949 13 H 4.342251 3.496935 4.204922 4.052592 2.121364 14 C 2.179408 2.989791 3.906740 3.583704 2.499820 15 H 2.430414 3.582326 4.304318 4.375131 3.115224 16 H 2.586425 3.907924 4.899693 4.307668 3.304545 11 12 13 14 15 11 H 0.000000 12 C 2.121328 0.000000 13 H 2.479741 1.088532 0.000000 14 C 3.496729 1.500741 2.194059 0.000000 15 H 4.051741 2.132681 2.614915 1.110556 0.000000 16 H 4.205282 2.149211 2.451124 1.107781 1.770958 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 0.701622 -1.193594 0.311977 2 1 0 0.617045 -1.219518 1.415378 3 1 0 1.250747 -2.106679 0.020005 4 6 0 -0.700422 -1.194107 -0.312381 5 1 0 -0.615620 -1.218893 -1.415870 6 1 0 -1.248522 -2.108184 -0.021752 7 6 0 1.490564 0.055129 -0.114225 8 1 0 2.393948 0.159345 0.518486 9 1 0 1.858729 -0.068789 -1.154446 10 6 0 0.666257 1.307469 -0.043873 11 1 0 1.235564 2.234259 -0.085357 12 6 0 -0.667831 1.306625 0.043542 13 1 0 -1.238370 2.232762 0.084236 14 6 0 -1.490439 0.053446 0.114830 15 1 0 -1.856684 -0.070955 1.155850 16 1 0 -2.395346 0.156844 -0.515749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110194 4.5412489 2.5447397 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 146.4411411749 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000025 0.000223 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) = -0.618487427593E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-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 0.000055371 0.000035154 -0.000193001 2 1 -0.000017171 -0.000007766 0.000012316 3 1 -0.000015411 0.000016344 0.000059275 4 6 0.000047874 -0.000049743 0.000089180 5 1 -0.000008561 0.000013442 0.000004058 6 1 -0.000006088 -0.000007705 -0.000020775 7 6 -0.000015208 0.000113684 0.000142774 8 1 0.000023403 -0.000042297 -0.000024603 9 1 0.000002360 -0.000015857 -0.000015519 10 6 -0.000055413 -0.000033793 -0.000053447 11 1 0.000012063 -0.000007740 -0.000006447 12 6 0.000067142 -0.000013979 0.000020908 13 1 0.000000615 -0.000013128 0.000009371 14 6 -0.000065094 -0.000016694 0.000028367 15 1 -0.000008171 0.000007058 -0.000023107 16 1 -0.000017712 0.000023021 -0.000029351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193001 RMS 0.000049364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076865 RMS 0.000018873 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -3.58D-07 DEPred=-2.48D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.92D-03 DXMaxT set to 2.85D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00270 0.00779 0.01569 0.01771 Eigenvalues --- 0.02918 0.03373 0.04153 0.04446 0.04917 Eigenvalues --- 0.05577 0.05658 0.06051 0.06870 0.08342 Eigenvalues --- 0.08917 0.09555 0.09872 0.10643 0.11923 Eigenvalues --- 0.12428 0.16044 0.16271 0.17613 0.18684 Eigenvalues --- 0.20383 0.26418 0.30445 0.31139 0.31847 Eigenvalues --- 0.32223 0.32717 0.32965 0.33120 0.33501 Eigenvalues --- 0.34695 0.35185 0.35536 0.39241 0.47474 Eigenvalues --- 0.52466 0.66570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.29064523D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84171 -0.94206 -0.02514 0.17099 -0.04550 Iteration 1 RMS(Cart)= 0.00048623 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09182 0.00001 -0.00006 0.00007 0.00001 2.09182 R2 2.08771 -0.00001 0.00011 -0.00006 0.00005 2.08776 R3 2.90031 -0.00008 0.00001 -0.00017 -0.00016 2.90015 R4 2.90513 -0.00005 -0.00016 -0.00008 -0.00023 2.90490 R5 2.09196 0.00000 -0.00006 0.00003 -0.00004 2.09193 R6 2.08763 0.00000 0.00004 0.00000 0.00004 2.08767 R7 2.90491 -0.00004 -0.00003 0.00000 -0.00003 2.90488 R8 2.09349 0.00002 -0.00005 0.00011 0.00006 2.09355 R9 2.09833 0.00002 0.00011 0.00000 0.00011 2.09844 R10 2.83634 -0.00005 -0.00005 -0.00007 -0.00011 2.83623 R11 2.05691 0.00001 0.00010 -0.00001 0.00009 2.05700 R12 2.52647 0.00001 -0.00003 0.00005 0.00002 2.52648 R13 2.05703 -0.00001 -0.00001 -0.00002 -0.00003 2.05700 R14 2.83599 0.00006 0.00014 0.00001 0.00014 2.83613 R15 2.09865 -0.00002 -0.00004 -0.00004 -0.00008 2.09857 R16 2.09340 0.00003 0.00004 0.00005 0.00009 2.09349 A1 1.85674 -0.00002 -0.00031 -0.00009 -0.00040 1.85633 A2 1.91314 -0.00001 0.00005 -0.00009 -0.00004 1.91311 A3 1.91196 0.00000 0.00011 -0.00012 -0.00001 1.91195 A4 1.92439 0.00000 -0.00004 0.00008 0.00005 1.92444 A5 1.92089 0.00002 0.00020 0.00018 0.00038 1.92127 A6 1.93510 0.00002 -0.00002 0.00003 0.00001 1.93511 A7 1.91297 0.00000 0.00007 -0.00009 -0.00002 1.91296 A8 1.92462 0.00000 -0.00003 0.00000 -0.00003 1.92459 A9 1.93494 0.00001 0.00007 0.00007 0.00013 1.93507 A10 1.85638 -0.00001 -0.00008 -0.00006 -0.00014 1.85624 A11 1.91194 0.00000 0.00002 -0.00006 -0.00004 1.91190 A12 1.92135 0.00000 -0.00005 0.00013 0.00008 1.92143 A13 1.91406 0.00003 0.00030 0.00010 0.00040 1.91446 A14 1.91689 -0.00001 0.00001 -0.00002 -0.00001 1.91688 A15 1.96373 0.00002 0.00001 -0.00002 -0.00001 1.96372 A16 1.84955 -0.00001 -0.00039 -0.00004 -0.00044 1.84912 A17 1.92046 -0.00002 -0.00005 0.00003 -0.00002 1.92044 A18 1.89560 -0.00001 0.00009 -0.00005 0.00005 1.89564 A19 2.00579 0.00000 -0.00005 0.00004 -0.00001 2.00578 A20 2.15383 0.00000 0.00012 -0.00007 0.00004 2.15387 A21 2.12344 0.00000 -0.00006 0.00003 -0.00003 2.12342 A22 2.12342 0.00000 0.00003 -0.00001 0.00002 2.12344 A23 2.15387 -0.00003 -0.00007 0.00003 -0.00004 2.15383 A24 2.00577 0.00002 0.00005 -0.00003 0.00002 2.00580 A25 1.96361 -0.00001 -0.00001 0.00005 0.00004 1.96365 A26 1.91674 0.00000 0.00006 0.00003 0.00009 1.91684 A27 1.91491 -0.00002 -0.00011 -0.00007 -0.00018 1.91474 A28 1.89529 0.00001 0.00009 0.00008 0.00017 1.89547 A29 1.92066 0.00002 -0.00003 -0.00010 -0.00013 1.92053 A30 1.84902 0.00000 0.00000 0.00001 0.00000 1.84903 D1 -3.09296 0.00001 0.00020 -0.00020 0.00000 -3.09296 D2 -1.05498 0.00000 0.00013 -0.00032 -0.00019 -1.05518 D3 1.07745 0.00001 0.00009 -0.00011 -0.00002 1.07743 D4 -1.05458 -0.00002 -0.00017 -0.00032 -0.00049 -1.05507 D5 0.98339 -0.00003 -0.00024 -0.00044 -0.00068 0.98271 D6 3.11582 -0.00002 -0.00028 -0.00022 -0.00051 3.11532 D7 1.07721 0.00001 0.00004 -0.00001 0.00003 1.07724 D8 3.11519 0.00000 -0.00003 -0.00013 -0.00017 3.11502 D9 -1.03557 0.00001 -0.00007 0.00008 0.00001 -1.03556 D10 0.80134 0.00000 -0.00010 0.00059 0.00048 0.80182 D11 2.82719 0.00000 -0.00040 0.00058 0.00018 2.82737 D12 -1.34223 -0.00001 -0.00027 0.00050 0.00022 -1.34200 D13 -1.23429 0.00002 0.00010 0.00066 0.00076 -1.23353 D14 0.79155 0.00001 -0.00020 0.00066 0.00046 0.79201 D15 2.90533 0.00000 -0.00007 0.00057 0.00050 2.90583 D16 2.91506 0.00000 0.00002 0.00042 0.00044 2.91549 D17 -1.34228 -0.00001 -0.00028 0.00041 0.00013 -1.34215 D18 0.77149 -0.00002 -0.00015 0.00033 0.00018 0.77167 D19 0.77287 0.00000 -0.00023 -0.00042 -0.00065 0.77222 D20 -1.34034 -0.00001 -0.00039 -0.00057 -0.00096 -1.34130 D21 2.91723 0.00000 -0.00036 -0.00056 -0.00091 2.91631 D22 -1.34052 -0.00001 -0.00038 -0.00031 -0.00069 -1.34121 D23 2.82946 -0.00001 -0.00054 -0.00046 -0.00100 2.82846 D24 0.80384 0.00000 -0.00050 -0.00045 -0.00095 0.80289 D25 2.90720 0.00000 -0.00026 -0.00028 -0.00054 2.90666 D26 0.79400 0.00000 -0.00042 -0.00043 -0.00085 0.79315 D27 -1.23162 0.00001 -0.00039 -0.00042 -0.00081 -1.23243 D28 2.87990 0.00002 0.00054 -0.00060 -0.00006 2.87984 D29 -0.27813 0.00002 0.00066 -0.00039 0.00027 -0.27786 D30 0.73994 -0.00002 0.00017 -0.00073 -0.00056 0.73938 D31 -2.41809 -0.00002 0.00030 -0.00052 -0.00022 -2.41832 D32 -1.27738 0.00001 0.00062 -0.00067 -0.00005 -1.27743 D33 1.84778 0.00001 0.00074 -0.00046 0.00028 1.84806 D34 -3.13215 -0.00001 -0.00061 -0.00028 -0.00089 -3.13304 D35 0.02686 -0.00001 -0.00105 0.00007 -0.00098 0.02588 D36 -0.00807 0.00000 -0.00048 -0.00006 -0.00054 -0.00860 D37 -3.13224 -0.00001 -0.00092 0.00029 -0.00062 -3.13287 D38 -0.27958 0.00000 0.00079 0.00036 0.00116 -0.27843 D39 1.84585 0.00000 0.00093 0.00049 0.00142 1.84727 D40 -2.42071 0.00002 0.00096 0.00049 0.00145 -2.41926 D41 2.87835 0.00000 0.00038 0.00069 0.00107 2.87943 D42 -1.27939 0.00000 0.00052 0.00082 0.00134 -1.27806 D43 0.73723 0.00001 0.00055 0.00082 0.00137 0.73859 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-9.995286D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243536 -0.730123 0.249424 2 1 0 -1.280995 -0.704676 1.355442 3 1 0 -2.147380 -1.273286 -0.080142 4 6 0 -1.254950 0.702996 -0.299509 5 1 0 -1.268193 0.676773 -1.406118 6 1 0 -2.178400 1.224220 0.010382 7 6 0 0.018502 -1.480786 -0.205303 8 1 0 0.127647 -2.415661 0.379037 9 1 0 -0.090985 -1.794340 -1.264920 10 6 0 1.260084 -0.647150 -0.078274 11 1 0 2.194022 -1.202816 -0.140433 12 6 0 1.242449 0.680245 0.080369 13 1 0 2.161232 1.258249 0.161727 14 6 0 -0.021204 1.483597 0.181642 15 1 0 -0.160258 1.793386 1.238968 16 1 0 0.077582 2.421436 -0.399722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106945 0.000000 3 H 1.104796 1.770548 0.000000 4 C 1.534695 2.172805 2.179506 0.000000 5 H 2.172736 3.087844 2.516727 1.106999 0.000000 6 H 2.179581 2.516975 2.499339 1.104748 1.770494 7 C 1.537209 2.174158 2.179397 2.529715 2.784349 8 H 2.176690 2.421799 2.586816 3.478221 3.833835 9 H 2.180405 3.077302 2.429806 2.919507 2.740830 10 C 2.526337 2.918207 3.464514 2.863081 3.147717 11 H 3.491737 3.815957 4.342393 3.943708 4.137843 12 C 2.863187 3.148268 3.915737 2.526228 2.917701 13 H 3.943826 4.138473 5.003130 3.491611 3.815391 14 C 2.529674 2.784497 3.491356 1.537196 2.174150 15 H 2.919039 2.740426 3.884995 2.180416 3.077471 16 H 3.478372 3.833916 4.324762 2.176860 2.422353 6 7 8 9 10 6 H 0.000000 7 C 3.491412 0.000000 8 H 4.324639 1.107861 0.000000 9 H 3.885280 1.110447 1.770998 0.000000 10 C 3.915745 1.500869 2.149227 2.132970 0.000000 11 H 5.003132 2.194165 2.451682 2.614504 1.088517 12 C 3.464537 2.499942 3.304031 3.116315 1.336958 13 H 4.342404 3.496901 4.204796 4.052913 2.121371 14 C 2.179473 2.989794 3.907088 3.583613 2.499868 15 H 2.430282 3.583026 4.305630 4.375618 3.115881 16 H 2.586691 3.907509 4.899641 4.306942 3.304218 11 12 13 14 15 11 H 0.000000 12 C 2.121358 0.000000 13 H 2.479761 1.088517 0.000000 14 C 3.496824 1.500817 2.194130 0.000000 15 H 4.052482 2.132844 2.614601 1.110516 0.000000 16 H 4.204967 2.149221 2.451495 1.107828 1.770966 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 0.701487 -1.193534 0.312113 2 1 0 0.616834 -1.219176 1.415519 3 1 0 1.250398 -2.106997 0.020810 4 6 0 -0.700461 -1.194053 -0.312250 5 1 0 -0.615616 -1.219122 -1.415708 6 1 0 -1.248582 -2.108123 -0.021549 7 6 0 1.490510 0.054915 -0.114300 8 1 0 2.394259 0.159296 0.517919 9 1 0 1.858593 -0.069229 -1.154587 10 6 0 0.666421 1.307330 -0.044015 11 1 0 1.235891 2.234068 -0.085616 12 6 0 -0.667646 1.306736 0.043852 13 1 0 -1.237972 2.232954 0.085309 14 6 0 -1.490513 0.053602 0.114539 15 1 0 -1.857730 -0.070834 1.155170 16 1 0 -2.394857 0.157192 -0.516900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111859 4.5412658 2.5447797 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 146.4415591560 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000023 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618504476006E-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 -0.000002586 0.000011266 -0.000116180 2 1 -0.000007268 -0.000004052 0.000030132 3 1 0.000012354 0.000009995 0.000034098 4 6 0.000022351 -0.000015080 0.000068360 5 1 -0.000006424 0.000011756 -0.000014617 6 1 0.000005851 -0.000003269 -0.000014884 7 6 -0.000000428 0.000032071 0.000050807 8 1 0.000004020 -0.000015095 -0.000004225 9 1 0.000003277 0.000000542 -0.000007656 10 6 -0.000006329 -0.000016140 -0.000020347 11 1 -0.000003436 0.000004193 0.000000884 12 6 0.000016443 -0.000006276 0.000017945 13 1 -0.000000463 -0.000006492 -0.000006213 14 6 -0.000023669 -0.000016996 0.000008994 15 1 -0.000004100 -0.000000275 -0.000013678 16 1 -0.000009593 0.000013852 -0.000013419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116180 RMS 0.000024614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030259 RMS 0.000008903 Search for a local minimum. Step number 28 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 22 23 24 25 26 27 28 DE= -1.70D-07 DEPred=-1.00D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.80D-03 DXMaxT set to 2.85D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00259 0.00789 0.01607 0.01778 Eigenvalues --- 0.02949 0.03372 0.03649 0.04446 0.04875 Eigenvalues --- 0.05063 0.05579 0.05826 0.06881 0.08332 Eigenvalues --- 0.08949 0.09633 0.09892 0.10205 0.11903 Eigenvalues --- 0.12358 0.16036 0.16219 0.17575 0.18683 Eigenvalues --- 0.20427 0.26547 0.30566 0.31121 0.32007 Eigenvalues --- 0.32225 0.32640 0.32958 0.33111 0.33818 Eigenvalues --- 0.34999 0.35295 0.36684 0.38341 0.44747 Eigenvalues --- 0.50498 0.66266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.57293274D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66141 -0.80422 0.00412 0.18619 -0.04749 Iteration 1 RMS(Cart)= 0.00023781 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09182 0.00003 0.00011 0.00005 0.00016 2.09198 R2 2.08776 -0.00003 -0.00010 0.00000 -0.00010 2.08766 R3 2.90015 -0.00003 -0.00006 -0.00004 -0.00010 2.90005 R4 2.90490 -0.00001 -0.00009 -0.00001 -0.00010 2.90480 R5 2.09193 0.00001 0.00007 0.00001 0.00008 2.09200 R6 2.08767 -0.00001 -0.00006 0.00002 -0.00004 2.08764 R7 2.90488 -0.00003 -0.00005 -0.00003 -0.00008 2.90480 R8 2.09355 0.00001 0.00005 -0.00002 0.00003 2.09359 R9 2.09844 0.00001 0.00004 0.00004 0.00007 2.09852 R10 2.83623 -0.00002 -0.00007 0.00003 -0.00005 2.83618 R11 2.05700 -0.00001 0.00001 -0.00001 0.00000 2.05700 R12 2.52648 0.00000 0.00002 -0.00002 0.00000 2.52648 R13 2.05700 0.00000 -0.00001 -0.00001 -0.00002 2.05698 R14 2.83613 0.00002 0.00007 -0.00004 0.00003 2.83616 R15 2.09857 -0.00001 -0.00005 -0.00001 -0.00006 2.09851 R16 2.09349 0.00002 0.00006 0.00001 0.00008 2.09357 A1 1.85633 -0.00001 -0.00021 -0.00008 -0.00029 1.85605 A2 1.91311 0.00000 -0.00011 0.00003 -0.00008 1.91302 A3 1.91195 0.00000 -0.00008 0.00000 -0.00008 1.91187 A4 1.92444 0.00000 0.00013 0.00003 0.00016 1.92460 A5 1.92127 0.00001 0.00023 -0.00003 0.00020 1.92147 A6 1.93511 0.00001 0.00003 0.00005 0.00007 1.93518 A7 1.91296 0.00000 -0.00001 0.00005 0.00004 1.91300 A8 1.92459 0.00000 0.00005 -0.00001 0.00004 1.92463 A9 1.93507 0.00001 0.00008 0.00005 0.00013 1.93520 A10 1.85624 -0.00001 -0.00011 -0.00008 -0.00019 1.85605 A11 1.91190 -0.00001 -0.00010 0.00004 -0.00006 1.91183 A12 1.92143 0.00000 0.00009 -0.00006 0.00003 1.92146 A13 1.91446 0.00001 0.00014 0.00001 0.00016 1.91461 A14 1.91688 0.00000 0.00002 -0.00004 -0.00002 1.91685 A15 1.96372 0.00001 0.00001 0.00000 0.00001 1.96373 A16 1.84912 0.00000 -0.00014 -0.00001 -0.00015 1.84897 A17 1.92044 0.00000 0.00004 0.00003 0.00007 1.92052 A18 1.89564 -0.00001 -0.00009 0.00002 -0.00008 1.89556 A19 2.00578 0.00000 0.00002 0.00001 0.00003 2.00581 A20 2.15387 0.00000 -0.00001 0.00001 0.00000 2.15387 A21 2.12342 0.00000 -0.00001 -0.00002 -0.00003 2.12339 A22 2.12344 0.00000 -0.00001 -0.00001 -0.00002 2.12342 A23 2.15383 -0.00001 0.00000 0.00000 0.00000 2.15383 A24 2.00580 0.00001 0.00001 0.00001 0.00002 2.00582 A25 1.96365 0.00000 0.00003 0.00005 0.00007 1.96372 A26 1.91684 0.00000 0.00001 0.00001 0.00002 1.91685 A27 1.91474 -0.00001 -0.00012 -0.00002 -0.00014 1.91459 A28 1.89547 0.00000 0.00009 -0.00002 0.00006 1.89553 A29 1.92053 0.00001 0.00000 -0.00001 -0.00001 1.92052 A30 1.84903 0.00000 0.00000 -0.00001 0.00000 1.84902 D1 -3.09296 0.00000 -0.00014 0.00030 0.00016 -3.09280 D2 -1.05518 0.00000 -0.00026 0.00023 -0.00003 -1.05520 D3 1.07743 0.00000 -0.00006 0.00018 0.00013 1.07755 D4 -1.05507 -0.00001 -0.00039 0.00024 -0.00015 -1.05522 D5 0.98271 -0.00001 -0.00050 0.00017 -0.00033 0.98238 D6 3.11532 -0.00001 -0.00030 0.00013 -0.00018 3.11514 D7 1.07724 0.00001 0.00001 0.00026 0.00027 1.07751 D8 3.11502 0.00000 -0.00011 0.00019 0.00008 3.11511 D9 -1.03556 0.00001 0.00009 0.00014 0.00024 -1.03532 D10 0.80182 0.00000 0.00041 -0.00009 0.00033 0.80215 D11 2.82737 0.00000 0.00034 -0.00012 0.00022 2.82759 D12 -1.34200 -0.00001 0.00024 -0.00013 0.00011 -1.34189 D13 -1.23353 0.00001 0.00058 0.00002 0.00060 -1.23293 D14 0.79201 0.00001 0.00051 -0.00001 0.00050 0.79251 D15 2.90583 0.00000 0.00041 -0.00002 0.00039 2.90622 D16 2.91549 0.00000 0.00024 -0.00003 0.00021 2.91571 D17 -1.34215 0.00000 0.00017 -0.00006 0.00011 -1.34204 D18 0.77167 -0.00001 0.00007 -0.00007 0.00000 0.77167 D19 0.77222 0.00000 -0.00032 -0.00016 -0.00048 0.77174 D20 -1.34130 0.00000 -0.00045 -0.00017 -0.00062 -1.34192 D21 2.91631 0.00000 -0.00039 -0.00016 -0.00055 2.91577 D22 -1.34121 -0.00001 -0.00029 -0.00028 -0.00057 -1.34178 D23 2.82846 -0.00001 -0.00042 -0.00029 -0.00072 2.82774 D24 0.80289 0.00000 -0.00036 -0.00028 -0.00064 0.80225 D25 2.90666 0.00000 -0.00015 -0.00017 -0.00032 2.90634 D26 0.79315 0.00000 -0.00028 -0.00018 -0.00046 0.79268 D27 -1.23243 0.00001 -0.00022 -0.00017 -0.00039 -1.23281 D28 2.87984 0.00001 -0.00018 0.00013 -0.00005 2.87979 D29 -0.27786 0.00001 -0.00002 0.00002 0.00000 -0.27786 D30 0.73938 -0.00001 -0.00041 0.00009 -0.00031 0.73906 D31 -2.41832 -0.00001 -0.00025 -0.00002 -0.00026 -2.41858 D32 -1.27743 0.00000 -0.00021 0.00008 -0.00013 -1.27756 D33 1.84806 0.00000 -0.00005 -0.00003 -0.00008 1.84798 D34 -3.13304 0.00000 -0.00019 0.00019 0.00000 -3.13304 D35 0.02588 0.00000 -0.00022 -0.00004 -0.00026 0.02562 D36 -0.00860 0.00000 -0.00002 0.00007 0.00006 -0.00855 D37 -3.13287 0.00000 -0.00005 -0.00016 -0.00020 -3.13307 D38 -0.27843 0.00000 0.00039 0.00011 0.00051 -0.27792 D39 1.84727 0.00000 0.00048 0.00014 0.00062 1.84789 D40 -2.41926 0.00001 0.00053 0.00011 0.00065 -2.41862 D41 2.87943 0.00000 0.00036 -0.00010 0.00026 2.87969 D42 -1.27806 0.00000 0.00045 -0.00007 0.00038 -1.27768 D43 0.73859 0.00000 0.00050 -0.00010 0.00040 0.73899 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.562921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1069 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1048 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5347 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.107 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1047 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1104 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5009 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.36 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6129 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2623 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.0804 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.8736 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6044 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.271 -DE/DX = 0.0 ! ! A9 A(1,4,14) 110.8715 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3549 -DE/DX = 0.0 ! ! A11 A(5,4,14) 109.5437 -DE/DX = 0.0 ! ! A12 A(6,4,14) 110.0901 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.6903 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.8289 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.5127 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9466 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0333 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6123 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9227 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4078 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6629 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6641 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.4055 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9236 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.5089 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.8266 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.7063 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6022 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0384 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9414 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.2134 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4571 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 61.7321 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4509 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 56.3053 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 178.4945 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 61.7215 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 178.4777 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -59.3331 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 45.9411 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 161.9962 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -76.8911 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -70.6763 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 45.3789 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 166.4916 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 167.0453 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -76.8995 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 44.2132 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 44.2448 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -76.8507 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 167.0925 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -76.8455 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 162.0589 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 46.0021 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 166.5395 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 45.4439 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -70.6129 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 165.0027 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -15.92 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 42.3633 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -138.5594 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -73.1914 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 105.8859 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.5098 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 1.483 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.4929 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.5001 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -15.9526 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 105.8408 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -138.6136 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 164.9792 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -73.2274 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 42.3182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243536 -0.730123 0.249424 2 1 0 -1.280995 -0.704676 1.355442 3 1 0 -2.147380 -1.273286 -0.080142 4 6 0 -1.254950 0.702996 -0.299509 5 1 0 -1.268193 0.676773 -1.406118 6 1 0 -2.178400 1.224220 0.010382 7 6 0 0.018502 -1.480786 -0.205303 8 1 0 0.127647 -2.415661 0.379037 9 1 0 -0.090985 -1.794340 -1.264920 10 6 0 1.260084 -0.647150 -0.078274 11 1 0 2.194022 -1.202816 -0.140433 12 6 0 1.242449 0.680245 0.080369 13 1 0 2.161232 1.258249 0.161727 14 6 0 -0.021204 1.483597 0.181642 15 1 0 -0.160258 1.793386 1.238968 16 1 0 0.077582 2.421436 -0.399722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106945 0.000000 3 H 1.104796 1.770548 0.000000 4 C 1.534695 2.172805 2.179506 0.000000 5 H 2.172736 3.087844 2.516727 1.106999 0.000000 6 H 2.179581 2.516975 2.499339 1.104748 1.770494 7 C 1.537209 2.174158 2.179397 2.529715 2.784349 8 H 2.176690 2.421799 2.586816 3.478221 3.833835 9 H 2.180405 3.077302 2.429806 2.919507 2.740830 10 C 2.526337 2.918207 3.464514 2.863081 3.147717 11 H 3.491737 3.815957 4.342393 3.943708 4.137843 12 C 2.863187 3.148268 3.915737 2.526228 2.917701 13 H 3.943826 4.138473 5.003130 3.491611 3.815391 14 C 2.529674 2.784497 3.491356 1.537196 2.174150 15 H 2.919039 2.740426 3.884995 2.180416 3.077471 16 H 3.478372 3.833916 4.324762 2.176860 2.422353 6 7 8 9 10 6 H 0.000000 7 C 3.491412 0.000000 8 H 4.324639 1.107861 0.000000 9 H 3.885280 1.110447 1.770998 0.000000 10 C 3.915745 1.500869 2.149227 2.132970 0.000000 11 H 5.003132 2.194165 2.451682 2.614504 1.088517 12 C 3.464537 2.499942 3.304031 3.116315 1.336958 13 H 4.342404 3.496901 4.204796 4.052913 2.121371 14 C 2.179473 2.989794 3.907088 3.583613 2.499868 15 H 2.430282 3.583026 4.305630 4.375618 3.115881 16 H 2.586691 3.907509 4.899641 4.306942 3.304218 11 12 13 14 15 11 H 0.000000 12 C 2.121358 0.000000 13 H 2.479761 1.088517 0.000000 14 C 3.496824 1.500817 2.194130 0.000000 15 H 4.052482 2.132844 2.614601 1.110516 0.000000 16 H 4.204967 2.149221 2.451495 1.107828 1.770966 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 0.701487 -1.193534 0.312113 2 1 0 0.616834 -1.219176 1.415519 3 1 0 1.250398 -2.106997 0.020810 4 6 0 -0.700461 -1.194053 -0.312250 5 1 0 -0.615616 -1.219122 -1.415708 6 1 0 -1.248582 -2.108123 -0.021549 7 6 0 1.490510 0.054915 -0.114300 8 1 0 2.394259 0.159296 0.517919 9 1 0 1.858593 -0.069229 -1.154587 10 6 0 0.666421 1.307330 -0.044015 11 1 0 1.235891 2.234068 -0.085616 12 6 0 -0.667646 1.306736 0.043852 13 1 0 -1.237972 2.232954 0.085309 14 6 0 -1.490513 0.053602 0.114539 15 1 0 -1.857730 -0.070834 1.155170 16 1 0 -2.394857 0.157192 -0.516900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111859 4.5412658 2.5447797 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94371 -0.78954 -0.76555 Alpha occ. eigenvalues -- -0.64369 -0.61393 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48655 -0.47828 -0.47266 -0.41844 -0.41195 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15375 0.16944 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21341 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245255 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867464 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860943 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156646 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867971 0.000000 0.000000 0.000000 14 C 0.000000 4.256209 0.000000 0.000000 15 H 0.000000 0.000000 0.860930 0.000000 16 H 0.000000 0.000000 0.000000 0.867468 Mulliken charges: 1 1 C -0.245265 2 H 0.132442 3 H 0.122039 4 C -0.245255 5 H 0.132452 6 H 0.122039 7 C -0.256201 8 H 0.132536 9 H 0.139057 10 C -0.156646 11 H 0.132027 12 C -0.156647 13 H 0.132029 14 C -0.256209 15 H 0.139070 16 H 0.132532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009216 4 C 0.009236 7 C 0.015392 10 C -0.024619 12 C -0.024618 14 C 0.015393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3717 Z= 0.0003 Tot= 0.3717 N-N= 1.464415591560D+02 E-N=-2.509580498235D+02 KE=-2.116771876771D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|ZH3615|14-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.2435359481,-0.7301232562,0.2494237701|H,-1.280995 3179,-0.7046762777,1.3554421623|H,-2.1473804341,-1.2732860471,-0.08014 17705|C,-1.2549499212,0.7029963728,-0.2995086732|H,-1.268192858,0.6767 727424,-1.4061179063|H,-2.1784002734,1.2242204074,0.0103818692|C,0.018 5022617,-1.4807856743,-0.205302621|H,0.1276474415,-2.4156610605,0.3790 366709|H,-0.0909854279,-1.7943397464,-1.2649201939|C,1.2600835088,-0.6 471501679,-0.0782739773|H,2.1940218912,-1.2028159364,-0.1404330955|C,1 .2424493836,0.6802448061,0.0803690838|H,2.1612322763,1.2582490287,0.16 17269299|C,-0.0212039997,1.4835974262,0.1816416374|H,-0.160258026,1.79 33864527,1.2389684101|H,0.0775823533,2.4214361703,-0.399721906||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=9.057e-009|RMSF=2.461e- 005|Dipole=-0.1462033,-0.0018488,-0.0014018|PG=C01 [X(C6H10)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:35:54 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2435359481,-0.7301232562,0.2494237701 H,0,-1.2809953179,-0.7046762777,1.3554421623 H,0,-2.1473804341,-1.2732860471,-0.0801417705 C,0,-1.2549499212,0.7029963728,-0.2995086732 H,0,-1.268192858,0.6767727424,-1.4061179063 H,0,-2.1784002734,1.2242204074,0.0103818692 C,0,0.0185022617,-1.4807856743,-0.205302621 H,0,0.1276474415,-2.4156610605,0.3790366709 H,0,-0.0909854279,-1.7943397464,-1.2649201939 C,0,1.2600835088,-0.6471501679,-0.0782739773 H,0,2.1940218912,-1.2028159364,-0.1404330955 C,0,1.2424493836,0.6802448061,0.0803690838 H,0,2.1612322763,1.2582490287,0.1617269299 C,0,-0.0212039997,1.4835974262,0.1816416374 H,0,-0.160258026,1.7933864527,1.2389684101 H,0,0.0775823533,2.4214361703,-0.399721906 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1069 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1048 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5347 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.107 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1047 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1079 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1104 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5009 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.337 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1078 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.36 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6129 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.5466 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2623 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 110.0804 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 110.8736 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6044 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 110.271 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 110.8715 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3549 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 109.5437 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 110.0901 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.6903 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.8289 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.5127 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9466 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.0333 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.6123 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 114.9227 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 123.4078 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.6629 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 121.6641 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 123.4055 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 114.9236 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 112.5089 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.8266 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.7063 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6022 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.0384 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9414 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.2134 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.4571 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 61.7321 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.4509 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 56.3053 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) 178.4945 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 61.7215 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 178.4777 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -59.3331 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 45.9411 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 161.9962 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -76.8911 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -70.6763 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 45.3789 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 166.4916 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 167.0453 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -76.8995 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 44.2132 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 44.2448 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -76.8507 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 167.0925 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -76.8455 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 162.0589 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 46.0021 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 166.5395 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 45.4439 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -70.6129 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 165.0027 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) -15.92 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 42.3633 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -138.5594 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -73.1914 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 105.8859 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -179.5098 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 1.483 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.4929 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -179.5001 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -15.9526 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 105.8408 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -138.6136 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 164.9792 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -73.2274 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 42.3182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243536 -0.730123 0.249424 2 1 0 -1.280995 -0.704676 1.355442 3 1 0 -2.147380 -1.273286 -0.080142 4 6 0 -1.254950 0.702996 -0.299509 5 1 0 -1.268193 0.676773 -1.406118 6 1 0 -2.178400 1.224220 0.010382 7 6 0 0.018502 -1.480786 -0.205303 8 1 0 0.127647 -2.415661 0.379037 9 1 0 -0.090985 -1.794340 -1.264920 10 6 0 1.260084 -0.647150 -0.078274 11 1 0 2.194022 -1.202816 -0.140433 12 6 0 1.242449 0.680245 0.080369 13 1 0 2.161232 1.258249 0.161727 14 6 0 -0.021204 1.483597 0.181642 15 1 0 -0.160258 1.793386 1.238968 16 1 0 0.077582 2.421436 -0.399722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106945 0.000000 3 H 1.104796 1.770548 0.000000 4 C 1.534695 2.172805 2.179506 0.000000 5 H 2.172736 3.087844 2.516727 1.106999 0.000000 6 H 2.179581 2.516975 2.499339 1.104748 1.770494 7 C 1.537209 2.174158 2.179397 2.529715 2.784349 8 H 2.176690 2.421799 2.586816 3.478221 3.833835 9 H 2.180405 3.077302 2.429806 2.919507 2.740830 10 C 2.526337 2.918207 3.464514 2.863081 3.147717 11 H 3.491737 3.815957 4.342393 3.943708 4.137843 12 C 2.863187 3.148268 3.915737 2.526228 2.917701 13 H 3.943826 4.138473 5.003130 3.491611 3.815391 14 C 2.529674 2.784497 3.491356 1.537196 2.174150 15 H 2.919039 2.740426 3.884995 2.180416 3.077471 16 H 3.478372 3.833916 4.324762 2.176860 2.422353 6 7 8 9 10 6 H 0.000000 7 C 3.491412 0.000000 8 H 4.324639 1.107861 0.000000 9 H 3.885280 1.110447 1.770998 0.000000 10 C 3.915745 1.500869 2.149227 2.132970 0.000000 11 H 5.003132 2.194165 2.451682 2.614504 1.088517 12 C 3.464537 2.499942 3.304031 3.116315 1.336958 13 H 4.342404 3.496901 4.204796 4.052913 2.121371 14 C 2.179473 2.989794 3.907088 3.583613 2.499868 15 H 2.430282 3.583026 4.305630 4.375618 3.115881 16 H 2.586691 3.907509 4.899641 4.306942 3.304218 11 12 13 14 15 11 H 0.000000 12 C 2.121358 0.000000 13 H 2.479761 1.088517 0.000000 14 C 3.496824 1.500817 2.194130 0.000000 15 H 4.052482 2.132844 2.614601 1.110516 0.000000 16 H 4.204967 2.149221 2.451495 1.107828 1.770966 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 0.701487 -1.193534 0.312113 2 1 0 0.616834 -1.219176 1.415519 3 1 0 1.250398 -2.106997 0.020810 4 6 0 -0.700461 -1.194053 -0.312250 5 1 0 -0.615616 -1.219122 -1.415708 6 1 0 -1.248582 -2.108123 -0.021549 7 6 0 1.490510 0.054915 -0.114300 8 1 0 2.394259 0.159296 0.517919 9 1 0 1.858593 -0.069229 -1.154587 10 6 0 0.666421 1.307330 -0.044015 11 1 0 1.235891 2.234068 -0.085616 12 6 0 -0.667646 1.306736 0.043852 13 1 0 -1.237972 2.232954 0.085309 14 6 0 -1.490513 0.053602 0.114539 15 1 0 -1.857730 -0.070834 1.155170 16 1 0 -2.394857 0.157192 -0.516900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111859 4.5412658 2.5447797 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 146.4415591560 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\4.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) = -0.618504476080E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -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=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-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=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94371 -0.78954 -0.76555 Alpha occ. eigenvalues -- -0.64369 -0.61393 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48655 -0.47828 -0.47266 -0.41844 -0.41195 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15375 0.16944 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21341 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245255 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256201 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867464 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860943 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156646 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867971 0.000000 0.000000 0.000000 14 C 0.000000 4.256209 0.000000 0.000000 15 H 0.000000 0.000000 0.860930 0.000000 16 H 0.000000 0.000000 0.000000 0.867468 Mulliken charges: 1 1 C -0.245265 2 H 0.132442 3 H 0.122039 4 C -0.245255 5 H 0.132452 6 H 0.122039 7 C -0.256201 8 H 0.132536 9 H 0.139057 10 C -0.156646 11 H 0.132027 12 C -0.156647 13 H 0.132029 14 C -0.256209 15 H 0.139070 16 H 0.132532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009216 4 C 0.009236 7 C 0.015392 10 C -0.024619 12 C -0.024618 14 C 0.015393 APT charges: 1 1 C -0.217271 2 H 0.117543 3 H 0.113919 4 C -0.217273 5 H 0.117551 6 H 0.113929 7 C -0.292144 8 H 0.134516 9 H 0.132883 10 C -0.129131 11 H 0.139657 12 C -0.129114 13 H 0.139663 14 C -0.292157 15 H 0.132875 16 H 0.134527 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014191 4 C 0.014207 7 C -0.024745 10 C 0.010525 12 C 0.010549 14 C -0.024755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3717 Z= 0.0003 Tot= 0.3717 N-N= 1.464415591560D+02 E-N=-2.509580498214D+02 KE=-2.116771876822D+01 Exact polarizability: 59.567 0.008 39.690 -2.192 -0.001 28.850 Approx polarizability: 42.264 0.007 26.400 -1.782 -0.001 20.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5623 -0.1265 -0.0199 0.0214 1.5411 2.8752 Low frequencies --- 119.3395 243.6953 343.3185 Diagonal vibrational polarizability: 3.6270630 1.9677735 6.5526880 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 -- 119.3395 243.6953 343.3185 Red. masses -- 1.7420 1.7374 1.8423 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8578 0.2430 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 -0.06 0.05 0.13 -0.01 -0.01 0.02 2 1 0.02 0.21 0.06 -0.25 0.32 0.12 -0.01 0.03 0.02 3 1 0.01 0.00 0.19 -0.04 -0.03 0.44 0.01 -0.01 0.05 4 6 0.01 -0.04 0.06 0.06 0.05 -0.13 0.01 -0.01 -0.02 5 1 0.02 -0.21 0.06 0.25 0.32 -0.12 0.01 0.03 -0.02 6 1 0.01 0.00 0.19 0.04 -0.03 -0.44 -0.01 -0.01 -0.05 7 6 -0.02 -0.01 -0.14 -0.01 -0.04 -0.05 -0.05 -0.01 -0.04 8 1 0.15 -0.05 -0.38 0.05 -0.01 -0.16 0.13 -0.12 -0.29 9 1 -0.30 -0.02 -0.24 -0.12 -0.15 -0.08 -0.35 0.07 -0.17 10 6 0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 0.02 0.18 11 1 0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 0.01 0.43 12 6 0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 0.02 -0.18 13 1 0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 0.01 -0.43 14 6 -0.02 0.01 -0.14 0.01 -0.04 0.05 0.05 -0.01 0.04 15 1 -0.30 0.02 -0.24 0.12 -0.15 0.08 0.35 0.07 0.16 16 1 0.15 0.05 -0.38 -0.05 -0.01 0.16 -0.13 -0.12 0.29 4 5 6 A A A Frequencies -- 469.4810 480.1022 672.2021 Red. masses -- 2.7740 4.2416 1.7009 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2698 0.2507 43.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 2 1 0.31 -0.38 0.05 0.07 0.29 -0.04 0.10 -0.28 0.01 3 1 0.05 -0.13 -0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 4 6 0.14 0.16 0.06 -0.04 0.17 0.05 -0.03 0.01 0.03 5 1 0.31 0.38 0.05 -0.07 0.29 0.04 0.10 0.28 0.02 6 1 0.05 0.13 -0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 7 6 -0.05 -0.09 -0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 8 1 0.04 0.04 -0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 9 1 -0.20 -0.09 -0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 10 6 -0.11 -0.10 -0.01 0.01 -0.19 0.08 0.09 0.12 0.00 11 1 -0.03 -0.14 -0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 12 6 -0.11 0.10 -0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 13 1 -0.03 0.14 -0.05 0.12 -0.09 -0.24 0.01 -0.14 -0.31 14 6 -0.05 0.09 -0.01 -0.27 0.00 0.04 -0.05 -0.05 0.04 15 1 -0.20 0.09 -0.08 -0.32 0.07 0.03 -0.34 -0.01 -0.08 16 1 0.04 -0.04 -0.17 -0.24 -0.02 0.01 0.11 0.07 -0.20 7 8 9 A A A Frequencies -- 764.0146 806.1707 918.5339 Red. masses -- 1.3112 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3068 6.5416 18.4917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 0.04 0.06 0.09 -0.13 -0.04 2 1 0.15 -0.16 0.04 0.05 -0.29 0.03 -0.17 0.21 -0.02 3 1 -0.03 0.04 -0.17 -0.01 0.11 -0.25 0.10 -0.24 0.44 4 6 -0.01 0.01 0.05 -0.01 0.04 -0.05 0.09 0.13 -0.04 5 1 0.15 0.16 0.04 -0.05 -0.29 -0.03 -0.17 -0.21 -0.02 6 1 -0.03 -0.04 -0.17 0.01 0.11 0.25 0.10 0.24 0.44 7 6 -0.03 0.02 -0.03 0.04 0.01 0.09 -0.12 -0.02 -0.01 8 1 -0.13 0.08 0.11 0.25 0.03 -0.27 -0.23 -0.03 0.17 9 1 0.13 -0.11 0.05 -0.33 -0.10 -0.06 0.01 0.06 0.03 10 6 0.03 0.05 -0.07 0.00 -0.03 -0.02 0.05 0.12 0.01 11 1 0.05 0.07 0.57 -0.05 -0.01 -0.24 0.02 0.12 -0.04 12 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 0.05 -0.12 0.01 13 1 0.05 -0.07 0.57 0.05 -0.01 0.24 0.02 -0.12 -0.04 14 6 -0.03 -0.02 -0.03 -0.04 0.01 -0.09 -0.12 0.02 -0.01 15 1 0.13 0.11 0.05 0.33 -0.10 0.06 0.01 -0.07 0.03 16 1 -0.13 -0.08 0.11 -0.25 0.02 0.27 -0.23 0.03 0.17 10 11 12 A A A Frequencies -- 929.1848 942.4513 960.6922 Red. masses -- 1.6665 1.5032 1.9391 Frc consts -- 0.8478 0.7866 1.0545 IR Inten -- 5.9484 4.4404 0.6136 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 2 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 3 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 4 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 5 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 6 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 7 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 8 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 9 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 10 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 11 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 12 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 13 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 14 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 15 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 16 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 13 14 15 A A A Frequencies -- 995.0382 1027.9118 1071.6972 Red. masses -- 1.9168 2.1219 2.0039 Frc consts -- 1.1181 1.3210 1.3560 IR Inten -- 15.7958 9.1549 0.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 2 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 3 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 4 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 5 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 6 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 7 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 8 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 9 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 10 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 11 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 12 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 13 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 14 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 15 1 -0.04 0.03 0.03 -0.04 -0.17 -0.01 0.29 0.33 0.05 16 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 16 17 18 A A A Frequencies -- 1108.8862 1122.2183 1156.1567 Red. masses -- 1.1195 1.2318 1.1447 Frc consts -- 0.8111 0.9140 0.9015 IR Inten -- 4.2297 1.7880 0.9651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 -0.01 -0.03 2 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 0.17 0.19 -0.01 3 1 0.13 0.07 0.01 -0.32 -0.22 0.03 -0.28 -0.16 -0.02 4 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 0.01 -0.03 5 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 0.17 -0.19 -0.01 6 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 -0.28 0.16 -0.02 7 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 -0.03 0.05 0.03 8 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 -0.01 0.48 -0.07 9 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 -0.10 -0.05 0.01 10 6 0.00 0.02 0.05 -0.01 0.00 0.01 0.03 -0.03 0.01 11 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 0.23 -0.14 -0.02 12 6 0.00 -0.02 0.05 0.01 0.00 -0.01 0.03 0.03 0.01 13 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 0.23 0.14 -0.02 14 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.03 15 1 0.08 0.46 0.05 0.09 -0.17 -0.04 -0.10 0.05 0.01 16 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 -0.01 -0.48 -0.07 19 20 21 A A A Frequencies -- 1168.7619 1184.4483 1193.2606 Red. masses -- 1.2398 1.4385 1.3888 Frc consts -- 0.9978 1.1891 1.1651 IR Inten -- 0.1094 1.4501 0.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 2 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 3 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 4 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 5 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 6 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 7 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 8 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 9 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 10 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 11 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 12 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 13 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 14 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 15 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 16 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 22 23 24 A A A Frequencies -- 1225.9636 1268.1761 1269.7340 Red. masses -- 1.0648 1.0977 1.1223 Frc consts -- 0.9429 1.0401 1.0661 IR Inten -- 0.9991 58.6757 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.43 0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 3 1 0.18 0.10 0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 4 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 6 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 7 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 8 1 0.01 -0.31 0.03 -0.26 0.04 0.42 0.25 -0.04 -0.40 9 1 0.03 -0.23 0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.23 0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 14 6 0.02 0.00 -0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 15 1 -0.03 -0.23 -0.06 -0.45 0.03 -0.18 -0.45 0.04 -0.18 16 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.41 -0.25 -0.04 0.41 25 26 27 A A A Frequencies -- 1283.4099 1289.0292 1293.2628 Red. masses -- 2.0707 1.1003 1.2410 Frc consts -- 2.0095 1.0772 1.2229 IR Inten -- 0.0339 19.3522 8.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 2 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 0.17 -0.48 -0.02 3 1 -0.09 -0.10 0.10 0.04 -0.10 0.48 -0.11 -0.15 0.41 4 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 5 1 0.33 -0.24 0.05 -0.27 -0.41 0.01 0.17 0.48 -0.02 6 1 0.09 -0.10 -0.10 -0.04 -0.10 -0.48 -0.11 0.15 0.41 7 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 8 1 -0.10 -0.09 0.13 0.04 0.02 -0.07 -0.03 0.10 0.04 9 1 -0.07 0.04 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 10 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 11 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 12 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 13 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 14 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 15 1 0.07 0.04 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 16 1 0.10 -0.09 -0.13 -0.04 0.02 0.07 -0.03 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.1267 1323.8178 1344.7974 Red. masses -- 1.8204 1.2996 1.7429 Frc consts -- 1.8353 1.3419 1.8571 IR Inten -- 11.6834 4.0068 25.1893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 2 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 3 1 0.28 0.04 0.35 0.27 0.15 0.04 -0.24 -0.19 0.06 4 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 5 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 6 1 0.28 -0.04 0.35 0.27 -0.15 0.04 0.24 -0.19 -0.06 7 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 8 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 9 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 10 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 11 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 12 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 13 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 14 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 15 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 16 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 31 32 33 A A A Frequencies -- 1354.3449 1801.1287 2663.7637 Red. masses -- 2.0045 9.2578 1.0776 Frc consts -- 2.1663 17.6950 4.5052 IR Inten -- 1.0858 0.6447 1.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 2 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 0.02 0.02 -0.36 3 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 0.14 -0.23 -0.06 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 5 1 -0.18 0.11 -0.01 0.01 0.00 0.00 -0.02 0.02 0.37 6 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 -0.14 -0.24 0.06 7 6 -0.07 0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 -0.04 8 1 -0.05 -0.13 0.05 -0.03 0.19 0.06 0.29 0.03 0.18 9 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 -0.15 0.05 0.37 10 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 11 1 -0.45 0.24 0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 12 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 13 1 -0.45 -0.24 0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 0.01 -0.01 0.04 15 1 -0.03 0.07 0.01 0.04 0.11 0.07 0.16 0.05 -0.38 16 1 -0.05 0.13 0.05 0.02 0.19 -0.06 -0.30 0.03 -0.18 34 35 36 A A A Frequencies -- 2665.6647 2678.1051 2686.6122 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5227 4.5904 4.6342 IR Inten -- 26.5709 10.4383 77.5725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.04 2 1 -0.01 -0.01 0.24 -0.02 -0.03 0.39 -0.01 -0.03 0.39 3 1 -0.10 0.17 0.04 -0.18 0.30 0.08 -0.25 0.42 0.11 4 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.03 -0.04 5 1 -0.01 0.01 0.23 0.02 -0.03 -0.39 -0.02 0.03 0.39 6 1 -0.10 -0.17 0.04 0.18 0.31 -0.08 -0.25 -0.42 0.11 7 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 8 1 -0.35 -0.03 -0.22 0.28 0.03 0.17 0.21 0.02 0.13 9 1 0.18 -0.06 -0.45 -0.12 0.04 0.29 -0.08 0.02 0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 14 6 0.01 -0.01 0.05 0.01 -0.01 0.04 -0.01 0.01 -0.02 15 1 0.18 0.06 -0.44 0.12 0.04 -0.29 -0.08 -0.02 0.17 16 1 -0.35 0.03 -0.21 -0.28 0.03 -0.17 0.20 -0.02 0.13 37 38 39 A A A Frequencies -- 2738.6897 2740.1304 2743.7015 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6288 4.6406 4.6334 IR Inten -- 57.4195 2.5736 25.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 2 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.46 3 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 0.27 -0.44 -0.15 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 5 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 6 1 -0.05 -0.09 0.03 -0.02 -0.04 0.01 -0.26 -0.44 0.15 7 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 8 1 -0.41 -0.05 -0.30 0.41 0.05 0.30 0.00 0.00 0.00 9 1 -0.15 0.06 0.44 0.15 -0.06 -0.45 -0.02 0.00 0.04 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.04 0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 14 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 15 1 -0.15 -0.06 0.44 -0.15 -0.06 0.44 0.01 0.00 -0.04 16 1 -0.42 0.05 -0.30 -0.41 0.05 -0.29 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7708 2747.7590 2759.5317 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6930 4.8325 IR Inten -- 83.8021 25.5757 48.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.15 -0.04 -0.01 0.51 0.00 0.00 0.02 3 1 -0.06 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 4 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 -0.02 6 1 -0.07 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 7 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 8 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 9 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 10 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 11 1 -0.36 -0.57 0.03 -0.10 -0.16 0.01 0.37 0.59 -0.03 12 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 13 1 -0.36 0.57 0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 14 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 16 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07578 397.40929 709.19350 X 1.00000 0.00016 -0.00247 Y -0.00016 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71119 4.54127 2.54478 Zero-point vibrational energy 356541.5 (Joules/Mol) 85.21546 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.70 350.62 493.96 675.48 690.76 (Kelvin) 967.15 1099.25 1159.90 1321.56 1336.89 1355.98 1382.22 1431.64 1478.93 1541.93 1595.44 1614.62 1663.45 1681.59 1704.15 1716.83 1763.89 1824.62 1826.86 1846.54 1854.62 1860.71 1882.10 1904.68 1934.86 1948.60 2591.42 3832.56 3835.29 3853.19 3865.43 3940.36 3942.43 3947.57 3950.55 3953.41 3970.35 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.629 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725158D-49 -49.139567 -113.148035 Total V=0 0.210731D+14 13.323728 30.679018 Vib (Bot) 0.210933D-61 -61.675855 -142.013903 Vib (Bot) 1 0.171267D+01 0.233673 0.538051 Vib (Bot) 2 0.803251D+00 -0.095149 -0.219088 Vib (Bot) 3 0.539715D+00 -0.267835 -0.616713 Vib (Bot) 4 0.359435D+00 -0.444379 -1.023221 Vib (Bot) 5 0.348326D+00 -0.458014 -1.054617 Vib (V=0) 0.612972D+01 0.787441 1.813149 Vib (V=0) 1 0.228416D+01 0.358726 0.825998 Vib (V=0) 2 0.144616D+01 0.160215 0.368910 Vib (V=0) 3 0.123573D+01 0.091922 0.211659 Vib (V=0) 4 0.111579D+01 0.047581 0.109560 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070490 11.675235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002586 0.000011266 -0.000116180 2 1 -0.000007268 -0.000004052 0.000030132 3 1 0.000012353 0.000009995 0.000034098 4 6 0.000022352 -0.000015080 0.000068360 5 1 -0.000006424 0.000011757 -0.000014617 6 1 0.000005851 -0.000003269 -0.000014884 7 6 -0.000000427 0.000032069 0.000050807 8 1 0.000004020 -0.000015095 -0.000004226 9 1 0.000003277 0.000000543 -0.000007656 10 6 -0.000006329 -0.000016140 -0.000020344 11 1 -0.000003436 0.000004193 0.000000885 12 6 0.000016443 -0.000006275 0.000017943 13 1 -0.000000463 -0.000006493 -0.000006213 14 6 -0.000023669 -0.000016996 0.000008993 15 1 -0.000004100 -0.000000275 -0.000013678 16 1 -0.000009593 0.000013852 -0.000013420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116180 RMS 0.000024614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030259 RMS 0.000008903 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04498 0.05967 0.06621 Eigenvalues --- 0.06830 0.07625 0.07641 0.07832 0.09213 Eigenvalues --- 0.09506 0.10803 0.10837 0.14154 0.15159 Eigenvalues --- 0.15896 0.24479 0.24779 0.25344 0.25397 Eigenvalues --- 0.25458 0.25487 0.25958 0.27119 0.27345 Eigenvalues --- 0.27977 0.32121 0.36324 0.36523 0.38199 Eigenvalues --- 0.43742 0.71698 Angle between quadratic step and forces= 69.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026536 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09182 0.00003 0.00000 0.00020 0.00020 2.09202 R2 2.08776 -0.00003 0.00000 -0.00011 -0.00011 2.08765 R3 2.90015 -0.00003 0.00000 -0.00015 -0.00015 2.90000 R4 2.90490 -0.00001 0.00000 -0.00010 -0.00010 2.90481 R5 2.09193 0.00001 0.00000 0.00009 0.00009 2.09202 R6 2.08767 -0.00001 0.00000 -0.00002 -0.00002 2.08765 R7 2.90488 -0.00003 0.00000 -0.00007 -0.00007 2.90481 R8 2.09355 0.00001 0.00000 0.00003 0.00003 2.09358 R9 2.09844 0.00001 0.00000 0.00007 0.00007 2.09851 R10 2.83623 -0.00002 0.00000 -0.00006 -0.00006 2.83618 R11 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R12 2.52648 0.00000 0.00000 0.00001 0.00001 2.52649 R13 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 R14 2.83613 0.00002 0.00000 0.00004 0.00004 2.83618 R15 2.09857 -0.00001 0.00000 -0.00006 -0.00006 2.09851 R16 2.09349 0.00002 0.00000 0.00009 0.00009 2.09358 A1 1.85633 -0.00001 0.00000 -0.00034 -0.00034 1.85599 A2 1.91311 0.00000 0.00000 -0.00009 -0.00009 1.91302 A3 1.91195 0.00000 0.00000 -0.00012 -0.00012 1.91183 A4 1.92444 0.00000 0.00000 0.00021 0.00021 1.92465 A5 1.92127 0.00001 0.00000 0.00021 0.00021 1.92148 A6 1.93511 0.00001 0.00000 0.00010 0.00010 1.93521 A7 1.91296 0.00000 0.00000 0.00006 0.00006 1.91302 A8 1.92459 0.00000 0.00000 0.00006 0.00006 1.92465 A9 1.93507 0.00001 0.00000 0.00014 0.00014 1.93521 A10 1.85624 -0.00001 0.00000 -0.00025 -0.00025 1.85599 A11 1.91190 -0.00001 0.00000 -0.00006 -0.00006 1.91183 A12 1.92143 0.00000 0.00000 0.00004 0.00004 1.92148 A13 1.91446 0.00001 0.00000 0.00014 0.00014 1.91460 A14 1.91688 0.00000 0.00000 -0.00003 -0.00003 1.91684 A15 1.96372 0.00001 0.00000 0.00002 0.00002 1.96373 A16 1.84912 0.00000 0.00000 -0.00011 -0.00011 1.84901 A17 1.92044 0.00000 0.00000 0.00009 0.00009 1.92053 A18 1.89564 -0.00001 0.00000 -0.00011 -0.00011 1.89553 A19 2.00578 0.00000 0.00000 0.00005 0.00005 2.00583 A20 2.15387 0.00000 0.00000 -0.00003 -0.00003 2.15385 A21 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A22 2.12344 0.00000 0.00000 -0.00004 -0.00004 2.12340 A23 2.15383 -0.00001 0.00000 0.00001 0.00001 2.15385 A24 2.00580 0.00001 0.00000 0.00003 0.00003 2.00583 A25 1.96365 0.00000 0.00000 0.00008 0.00008 1.96373 A26 1.91684 0.00000 0.00000 0.00001 0.00001 1.91684 A27 1.91474 -0.00001 0.00000 -0.00014 -0.00014 1.91460 A28 1.89547 0.00000 0.00000 0.00006 0.00006 1.89553 A29 1.92053 0.00001 0.00000 0.00000 0.00000 1.92053 A30 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 D1 -3.09296 0.00000 0.00000 0.00021 0.00021 -3.09275 D2 -1.05518 0.00000 0.00000 -0.00003 -0.00003 -1.05520 D3 1.07743 0.00000 0.00000 0.00016 0.00016 1.07759 D4 -1.05507 -0.00001 0.00000 -0.00013 -0.00013 -1.05520 D5 0.98271 -0.00001 0.00000 -0.00037 -0.00037 0.98235 D6 3.11532 -0.00001 0.00000 -0.00018 -0.00018 3.11513 D7 1.07724 0.00001 0.00000 0.00034 0.00034 1.07759 D8 3.11502 0.00000 0.00000 0.00011 0.00011 3.11513 D9 -1.03556 0.00001 0.00000 0.00029 0.00029 -1.03526 D10 0.80182 0.00000 0.00000 0.00036 0.00036 0.80218 D11 2.82737 0.00000 0.00000 0.00029 0.00029 2.82766 D12 -1.34200 -0.00001 0.00000 0.00013 0.00013 -1.34187 D13 -1.23353 0.00001 0.00000 0.00071 0.00071 -1.23282 D14 0.79201 0.00001 0.00000 0.00064 0.00064 0.79266 D15 2.90583 0.00000 0.00000 0.00049 0.00049 2.90631 D16 2.91549 0.00000 0.00000 0.00024 0.00024 2.91573 D17 -1.34215 0.00000 0.00000 0.00017 0.00017 -1.34198 D18 0.77167 -0.00001 0.00000 0.00001 0.00001 0.77168 D19 0.77222 0.00000 0.00000 -0.00054 -0.00054 0.77168 D20 -1.34130 0.00000 0.00000 -0.00068 -0.00068 -1.34198 D21 2.91631 0.00000 0.00000 -0.00058 -0.00058 2.91573 D22 -1.34121 -0.00001 0.00000 -0.00066 -0.00066 -1.34187 D23 2.82846 -0.00001 0.00000 -0.00080 -0.00080 2.82766 D24 0.80289 0.00000 0.00000 -0.00071 -0.00071 0.80218 D25 2.90666 0.00000 0.00000 -0.00035 -0.00035 2.90632 D26 0.79315 0.00000 0.00000 -0.00049 -0.00049 0.79266 D27 -1.23243 0.00001 0.00000 -0.00039 -0.00039 -1.23282 D28 2.87984 0.00001 0.00000 -0.00014 -0.00014 2.87970 D29 -0.27786 0.00001 0.00000 -0.00007 -0.00007 -0.27793 D30 0.73938 -0.00001 0.00000 -0.00040 -0.00040 0.73898 D31 -2.41832 -0.00001 0.00000 -0.00033 -0.00033 -2.41865 D32 -1.27743 0.00000 0.00000 -0.00025 -0.00025 -1.27768 D33 1.84806 0.00000 0.00000 -0.00018 -0.00018 1.84788 D34 -3.13304 0.00000 0.00000 0.00006 0.00006 -3.13297 D35 0.02588 0.00000 0.00000 -0.00018 -0.00018 0.02570 D36 -0.00860 0.00000 0.00000 0.00014 0.00014 -0.00846 D37 -3.13287 0.00000 0.00000 -0.00010 -0.00010 -3.13297 D38 -0.27843 0.00000 0.00000 0.00050 0.00050 -0.27793 D39 1.84727 0.00000 0.00000 0.00060 0.00060 1.84788 D40 -2.41926 0.00001 0.00000 0.00062 0.00062 -2.41865 D41 2.87943 0.00000 0.00000 0.00027 0.00027 2.87970 D42 -1.27806 0.00000 0.00000 0.00038 0.00038 -1.27768 D43 0.73859 0.00000 0.00000 0.00039 0.00039 0.73898 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-4.096699D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1069 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1048 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5347 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.107 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1047 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1104 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5009 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.36 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6129 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2623 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.0804 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.8736 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6044 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.271 -DE/DX = 0.0 ! ! A9 A(1,4,14) 110.8715 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3549 -DE/DX = 0.0 ! ! A11 A(5,4,14) 109.5437 -DE/DX = 0.0 ! ! A12 A(6,4,14) 110.0901 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.6903 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.8289 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.5127 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9466 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0333 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6123 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9227 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4078 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6629 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6641 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.4055 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9236 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.5089 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.8266 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.7063 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6022 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0384 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9414 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.2134 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4571 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 61.7321 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4509 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 56.3053 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 178.4945 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 61.7215 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 178.4777 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -59.3331 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 45.9411 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 161.9962 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -76.8911 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -70.6763 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 45.3789 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 166.4916 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 167.0453 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -76.8995 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 44.2132 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 44.2448 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -76.8507 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 167.0925 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -76.8455 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 162.0589 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 46.0021 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 166.5395 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 45.4439 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -70.6129 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 165.0027 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -15.92 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 42.3633 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -138.5594 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -73.1914 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 105.8859 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.5098 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 1.483 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.4929 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.5001 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -15.9526 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 105.8408 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -138.6136 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 164.9792 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -73.2274 -DE/DX = 0.0 ! ! 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IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN 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 Tue Nov 14 15:35:59 2017.