Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7784. 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 09-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77265 -1.26313 -0.03448 H -1.28896 -1.74463 -0.95374 H -0.97494 -1.97011 0.85501 C 0.76806 -1.16557 -0.31624 H 1.30918 -2.13561 0.02969 H 0.96153 -1.08493 -1.45687 C 1.39471 0.07159 0.37837 H 1.27371 -0.00576 1.48916 H 2.48491 0.12304 0.17433 C -1.43464 0.11734 0.25752 H -2.46417 0.13269 -0.1782 H -1.57541 0.22125 1.36828 C 0.69149 1.3001 -0.12946 C -0.64611 1.30266 -0.21009 H 1.30879 2.14061 -0.42509 H -1.20979 2.14552 -0.58629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1591 estimate D2E/DX2 ! ! R2 R(1,3) 1.1541 estimate D2E/DX2 ! ! R3 R(1,4) 1.5693 estimate D2E/DX2 ! ! R4 R(1,10) 1.5586 estimate D2E/DX2 ! ! R5 R(4,5) 1.1634 estimate D2E/DX2 ! ! R6 R(4,6) 1.1597 estimate D2E/DX2 ! ! R7 R(4,7) 1.551 estimate D2E/DX2 ! ! R8 R(7,8) 1.12 estimate D2E/DX2 ! ! R9 R(7,9) 1.1103 estimate D2E/DX2 ! ! R10 R(7,13) 1.5039 estimate D2E/DX2 ! ! R11 R(10,11) 1.118 estimate D2E/DX2 ! ! R12 R(10,12) 1.1245 estimate D2E/DX2 ! ! R13 R(10,14) 1.4985 estimate D2E/DX2 ! ! R14 R(13,14) 1.34 estimate D2E/DX2 ! ! R15 R(13,15) 1.0839 estimate D2E/DX2 ! ! R16 R(14,16) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.1829 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7091 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.1066 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.399 estimate D2E/DX2 ! ! A5 A(3,1,10) 108.8892 estimate D2E/DX2 ! ! A6 A(4,1,10) 113.3014 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.5748 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.1638 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.4591 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.8333 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.1199 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.5173 estimate D2E/DX2 ! ! A13 A(4,7,8) 110.2065 estimate D2E/DX2 ! ! A14 A(4,7,9) 110.5703 estimate D2E/DX2 ! ! A15 A(4,7,13) 108.1456 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9494 estimate D2E/DX2 ! ! A17 A(8,7,13) 109.9256 estimate D2E/DX2 ! ! A18 A(9,7,13) 111.0521 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.2845 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.6677 estimate D2E/DX2 ! ! A21 A(1,10,14) 114.75 estimate D2E/DX2 ! ! A22 A(11,10,12) 105.57 estimate D2E/DX2 ! ! A23 A(11,10,14) 110.6153 estimate D2E/DX2 ! ! A24 A(12,10,14) 107.5201 estimate D2E/DX2 ! ! A25 A(7,13,14) 119.2509 estimate D2E/DX2 ! ! A26 A(7,13,15) 117.3383 estimate D2E/DX2 ! ! A27 A(14,13,15) 123.4062 estimate D2E/DX2 ! ! A28 A(10,14,13) 120.3299 estimate D2E/DX2 ! ! A29 A(10,14,16) 116.7919 estimate D2E/DX2 ! ! A30 A(13,14,16) 122.8655 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -88.9609 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 27.6736 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 148.1958 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 27.1353 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 143.7699 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -95.7079 estimate D2E/DX2 ! ! D7 D(10,1,4,5) 149.5633 estimate D2E/DX2 ! ! D8 D(10,1,4,6) -93.8022 estimate D2E/DX2 ! ! D9 D(10,1,4,7) 26.72 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 22.8889 estimate D2E/DX2 ! ! D11 D(2,1,10,12) 137.6209 estimate D2E/DX2 ! ! D12 D(2,1,10,14) -102.0046 estimate D2E/DX2 ! ! D13 D(3,1,10,11) -92.5959 estimate D2E/DX2 ! ! D14 D(3,1,10,12) 22.1361 estimate D2E/DX2 ! ! D15 D(3,1,10,14) 142.5106 estimate D2E/DX2 ! ! D16 D(4,1,10,11) 144.1413 estimate D2E/DX2 ! ! D17 D(4,1,10,12) -101.1267 estimate D2E/DX2 ! ! D18 D(4,1,10,14) 19.2478 estimate D2E/DX2 ! ! D19 D(1,4,7,8) 61.6466 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 179.6762 estimate D2E/DX2 ! ! D21 D(1,4,7,13) -58.5375 estimate D2E/DX2 ! ! D22 D(5,4,7,8) -61.4567 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 56.5728 estimate D2E/DX2 ! ! D24 D(5,4,7,13) 178.3591 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -176.8694 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -58.8399 estimate D2E/DX2 ! ! D27 D(6,4,7,13) 62.9464 estimate D2E/DX2 ! ! D28 D(4,7,13,14) 45.5235 estimate D2E/DX2 ! ! D29 D(4,7,13,15) -133.7215 estimate D2E/DX2 ! ! D30 D(8,7,13,14) -74.8364 estimate D2E/DX2 ! ! D31 D(8,7,13,15) 105.9186 estimate D2E/DX2 ! ! D32 D(9,7,13,14) 167.0125 estimate D2E/DX2 ! ! D33 D(9,7,13,15) -12.2324 estimate D2E/DX2 ! ! D34 D(1,10,14,13) -37.0255 estimate D2E/DX2 ! ! D35 D(1,10,14,16) 144.2329 estimate D2E/DX2 ! ! D36 D(11,10,14,13) -161.2172 estimate D2E/DX2 ! ! D37 D(11,10,14,16) 20.0412 estimate D2E/DX2 ! ! D38 D(12,10,14,13) 83.9808 estimate D2E/DX2 ! ! D39 D(12,10,14,16) -94.7608 estimate D2E/DX2 ! ! D40 D(7,13,14,10) 2.6883 estimate D2E/DX2 ! ! D41 D(7,13,14,16) -178.649 estimate D2E/DX2 ! ! D42 D(15,13,14,10) -178.1151 estimate D2E/DX2 ! ! D43 D(15,13,14,16) 0.5475 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772650 -1.263134 -0.034478 2 1 0 -1.288963 -1.744632 -0.953740 3 1 0 -0.974941 -1.970108 0.855007 4 6 0 0.768056 -1.165572 -0.316241 5 1 0 1.309181 -2.135612 0.029694 6 1 0 0.961534 -1.084925 -1.456868 7 6 0 1.394706 0.071591 0.378374 8 1 0 1.273708 -0.005763 1.489156 9 1 0 2.484906 0.123042 0.174330 10 6 0 -1.434635 0.117343 0.257515 11 1 0 -2.464167 0.132692 -0.178200 12 1 0 -1.575408 0.221246 1.368275 13 6 0 0.691491 1.300098 -0.129462 14 6 0 -0.646110 1.302661 -0.210088 15 1 0 1.308790 2.140612 -0.425092 16 1 0 -1.209790 2.145521 -0.586285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.159078 0.000000 3 H 1.154087 1.849599 0.000000 4 C 1.569294 2.230032 2.248808 0.000000 5 H 2.258175 2.805416 2.434286 1.163385 0.000000 6 H 2.249966 2.398560 3.142968 1.159727 1.853286 7 C 2.578637 3.503609 3.164007 1.551049 2.236210 8 H 2.844297 3.944450 3.052412 2.204609 2.582159 9 H 3.546372 4.359224 4.100627 2.201990 2.550444 10 C 1.558589 2.226053 2.219407 2.612836 3.557560 11 H 2.197775 2.346681 2.776163 3.485945 4.407559 12 H 2.194429 3.055893 2.329386 3.201981 3.958211 13 C 2.953454 3.724515 3.800056 2.473919 3.494421 14 C 2.574909 3.201917 3.457394 2.846631 3.962623 15 H 4.008798 4.703500 4.873613 3.351879 4.300340 16 H 3.480591 3.908271 4.367022 3.866282 5.005272 6 7 8 9 10 6 H 0.000000 7 C 2.212076 0.000000 8 H 3.152951 1.120027 0.000000 9 H 2.537844 1.110323 1.792305 0.000000 10 C 3.182166 2.832291 2.977787 3.920428 0.000000 11 H 3.853960 3.899283 4.095236 4.961622 1.118043 12 H 4.015419 3.134307 2.860700 4.233355 1.124456 13 C 2.742857 1.503874 2.159670 2.166584 2.463549 14 C 3.136805 2.454944 2.878386 3.367869 1.498467 15 H 3.404297 2.221213 2.876196 2.411046 3.476485 16 H 3.988527 3.466288 3.886289 4.280156 2.208180 11 12 13 14 15 11 H 0.000000 12 H 1.785867 0.000000 13 C 3.365024 2.923349 0.000000 14 C 2.162215 2.127036 1.340031 0.000000 15 H 4.281110 3.901119 1.083937 2.137761 0.000000 16 H 2.406548 2.767095 2.130328 1.081514 2.523738 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 -1.184887 -0.884365 -0.043731 2 1 0 -1.837694 -1.136299 -0.967763 3 1 0 -1.642403 -1.466358 0.841640 4 6 0 0.282532 -1.368857 -0.316917 5 1 0 0.419871 -2.471501 0.027725 6 1 0 0.499547 -1.364054 -1.456149 7 6 0 1.321422 -0.456737 0.386289 8 1 0 1.173064 -0.485501 1.496074 9 1 0 2.353227 -0.815863 0.188238 10 6 0 -1.285168 0.642881 0.250656 11 1 0 -2.231583 1.042581 -0.190431 12 1 0 -1.384162 0.789639 1.361090 13 6 0 1.131333 0.946535 -0.120003 14 6 0 -0.107930 1.448752 -0.207694 15 1 0 2.019825 1.496187 -0.408765 16 1 0 -0.313501 2.441910 -0.583261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888752 4.5057101 2.5736008 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6728533610 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) = 0.568125003835E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.05889 -0.93453 -0.92508 -0.78446 -0.74555 Alpha occ. eigenvalues -- -0.62632 -0.61146 -0.57432 -0.50691 -0.49425 Alpha occ. eigenvalues -- -0.49129 -0.46869 -0.46348 -0.41811 -0.40871 Alpha occ. eigenvalues -- -0.39440 -0.34645 Alpha virt. eigenvalues -- 0.05466 0.14889 0.15522 0.17134 0.17174 Alpha virt. eigenvalues -- 0.18509 0.19578 0.20741 0.21252 0.22192 Alpha virt. eigenvalues -- 0.22501 0.22715 0.23071 0.23412 0.23809 Alpha virt. eigenvalues -- 0.24105 0.24620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240024 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874344 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239014 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878006 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867477 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.257535 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857245 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872255 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258448 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860554 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.160078 0.000000 0.000000 0.000000 14 C 0.000000 4.155065 0.000000 0.000000 15 H 0.000000 0.000000 0.865869 0.000000 16 H 0.000000 0.000000 0.000000 0.866502 Mulliken charges: 1 1 C -0.240024 2 H 0.125656 3 H 0.123501 4 C -0.239014 5 H 0.121994 6 H 0.132523 7 C -0.257535 8 H 0.142755 9 H 0.127745 10 C -0.258448 11 H 0.128916 12 H 0.139446 13 C -0.160078 14 C -0.155065 15 H 0.134131 16 H 0.133498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009133 4 C 0.015503 7 C 0.012965 10 C 0.009914 13 C -0.025947 14 C -0.021567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2784 Y= -0.4175 Z= 0.1990 Tot= 0.5398 N-N= 1.456728533610D+02 E-N=-2.498070531008D+02 KE=-2.102148493962D+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 0.004410722 -0.009733267 -0.006205139 2 1 0.012579077 0.010958092 0.021463037 3 1 0.005905299 0.015627962 -0.019886267 4 6 -0.001010778 -0.014563822 -0.003666768 5 1 -0.015293273 0.024574544 -0.008187548 6 1 -0.006247621 -0.002280332 0.026456657 7 6 -0.002192088 -0.007244688 -0.004726837 8 1 0.000961451 0.000021967 -0.006545307 9 1 -0.003518627 -0.001327392 0.001134851 10 6 -0.003893756 -0.011049373 0.001675780 11 1 0.006066273 -0.000655133 0.002034049 12 1 0.000680712 -0.001183239 -0.006423513 13 6 -0.001470863 -0.000931604 0.002551221 14 6 0.004392592 -0.002880586 0.000764915 15 1 -0.000071450 -0.000427980 -0.000021202 16 1 -0.001297672 0.001094853 -0.000417930 ------------------------------------------------------------------- Cartesian Forces: Max 0.026456657 RMS 0.008951455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030038396 RMS 0.007045157 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 --- 0.00304 0.00731 0.01289 0.01374 0.01858 Eigenvalues --- 0.02812 0.03055 0.03668 0.04590 0.04776 Eigenvalues --- 0.05170 0.05679 0.06036 0.07552 0.08114 Eigenvalues --- 0.08393 0.08758 0.09682 0.09854 0.11672 Eigenvalues --- 0.12410 0.15995 0.15999 0.19090 0.20097 Eigenvalues --- 0.21918 0.25383 0.25907 0.26949 0.27543 Eigenvalues --- 0.27855 0.27911 0.28345 0.30484 0.31116 Eigenvalues --- 0.31561 0.31763 0.31850 0.32566 0.35523 Eigenvalues --- 0.35812 0.54634 RFO step: Lambda=-1.55595205D-02 EMin= 3.04015404D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03640403 RMS(Int)= 0.00034401 Iteration 2 RMS(Cart)= 0.00044604 RMS(Int)= 0.00007787 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19034 -0.02718 0.00000 -0.09223 -0.09223 2.09811 R2 2.18091 -0.02594 0.00000 -0.08674 -0.08674 2.09417 R3 2.96554 -0.02650 0.00000 -0.09867 -0.09859 2.86695 R4 2.94531 -0.01403 0.00000 -0.05079 -0.05071 2.89459 R5 2.19848 -0.03004 0.00000 -0.10323 -0.10323 2.09525 R6 2.19157 -0.02722 0.00000 -0.09256 -0.09256 2.09901 R7 2.93106 -0.01313 0.00000 -0.04550 -0.04550 2.88556 R8 2.11654 -0.00660 0.00000 -0.01992 -0.01992 2.09663 R9 2.09821 -0.00372 0.00000 -0.01092 -0.01092 2.08729 R10 2.84191 -0.00312 0.00000 -0.00828 -0.00836 2.83356 R11 2.11279 -0.00639 0.00000 -0.01917 -0.01917 2.09362 R12 2.12491 -0.00654 0.00000 -0.02002 -0.02002 2.10490 R13 2.83169 -0.00125 0.00000 -0.00253 -0.00254 2.82915 R14 2.53229 -0.00322 0.00000 -0.00426 -0.00434 2.52795 R15 2.04834 -0.00037 0.00000 -0.00099 -0.00099 2.04735 R16 2.04377 0.00167 0.00000 0.00448 0.00448 2.04825 A1 1.85324 0.00097 0.00000 -0.00033 -0.00043 1.85282 A2 1.89733 -0.00151 0.00000 -0.00861 -0.00879 1.88854 A3 1.90427 -0.00102 0.00000 0.00071 0.00070 1.90496 A4 1.92683 -0.00290 0.00000 -0.01572 -0.01579 1.91103 A5 1.90047 -0.00110 0.00000 -0.00153 -0.00145 1.89903 A6 1.97748 0.00532 0.00000 0.02410 0.02421 2.00170 A7 1.92989 -0.00209 0.00000 -0.01239 -0.01252 1.91738 A8 1.92272 -0.00190 0.00000 -0.01922 -0.01936 1.90336 A9 1.94533 0.00331 0.00000 0.02057 0.02069 1.96602 A10 1.84714 0.00099 0.00000 0.00437 0.00420 1.85134 A11 1.92195 -0.00036 0.00000 0.00200 0.00204 1.92400 A12 1.89398 -0.00007 0.00000 0.00388 0.00399 1.89798 A13 1.92347 -0.00133 0.00000 -0.00998 -0.00996 1.91351 A14 1.92982 0.00062 0.00000 -0.00056 -0.00060 1.92921 A15 1.88750 -0.00031 0.00000 0.00493 0.00475 1.89225 A16 1.86662 -0.00020 0.00000 -0.00364 -0.00367 1.86294 A17 1.91856 0.00044 0.00000 -0.00425 -0.00422 1.91435 A18 1.93823 0.00077 0.00000 0.01318 0.01322 1.95145 A19 1.90737 0.00105 0.00000 0.00023 0.00024 1.90761 A20 1.89661 -0.00031 0.00000 -0.00355 -0.00354 1.89307 A21 2.00276 -0.00286 0.00000 -0.00928 -0.00931 1.99346 A22 1.84254 -0.00017 0.00000 0.00284 0.00281 1.84536 A23 1.93060 0.00087 0.00000 0.00622 0.00623 1.93683 A24 1.87658 0.00161 0.00000 0.00441 0.00436 1.88094 A25 2.08132 -0.00248 0.00000 -0.00527 -0.00560 2.07572 A26 2.04794 0.00109 0.00000 0.00165 0.00175 2.04969 A27 2.15384 0.00138 0.00000 0.00342 0.00352 2.15737 A28 2.10015 -0.00147 0.00000 -0.00140 -0.00164 2.09852 A29 2.03840 0.00023 0.00000 -0.00212 -0.00202 2.03639 A30 2.14441 0.00126 0.00000 0.00370 0.00380 2.14821 D1 -1.55266 0.00120 0.00000 0.01133 0.01120 -1.54146 D2 0.48300 0.00003 0.00000 -0.00235 -0.00230 0.48069 D3 2.58650 0.00083 0.00000 0.00315 0.00307 2.58957 D4 0.47360 -0.00013 0.00000 -0.00286 -0.00287 0.47073 D5 2.50926 -0.00131 0.00000 -0.01654 -0.01637 2.49289 D6 -1.67042 -0.00050 0.00000 -0.01104 -0.01100 -1.68142 D7 2.61037 0.00006 0.00000 0.00063 0.00055 2.61092 D8 -1.63716 -0.00112 0.00000 -0.01305 -0.01296 -1.65011 D9 0.46635 -0.00031 0.00000 -0.00755 -0.00759 0.45877 D10 0.39949 -0.00024 0.00000 -0.01045 -0.01049 0.38900 D11 2.40194 -0.00005 0.00000 -0.00888 -0.00894 2.39300 D12 -1.78032 -0.00010 0.00000 -0.01196 -0.01202 -1.79233 D13 -1.61610 -0.00023 0.00000 -0.00961 -0.00957 -1.62567 D14 0.38635 -0.00004 0.00000 -0.00804 -0.00802 0.37833 D15 2.48728 -0.00009 0.00000 -0.01112 -0.01110 2.47618 D16 2.51574 0.00066 0.00000 -0.00487 -0.00488 2.51086 D17 -1.76499 0.00085 0.00000 -0.00330 -0.00333 -1.76832 D18 0.33594 0.00079 0.00000 -0.00638 -0.00641 0.32953 D19 1.07594 -0.00015 0.00000 0.01526 0.01526 1.09119 D20 3.13594 -0.00084 0.00000 0.00422 0.00427 3.14021 D21 -1.02167 0.00029 0.00000 0.02332 0.02337 -0.99830 D22 -1.07262 0.00048 0.00000 0.01541 0.01535 -1.05727 D23 0.98738 -0.00021 0.00000 0.00438 0.00436 0.99174 D24 3.11295 0.00092 0.00000 0.02348 0.02347 3.13642 D25 -3.08695 -0.00047 0.00000 0.00690 0.00692 -3.08004 D26 -1.02695 -0.00116 0.00000 -0.00413 -0.00407 -1.03102 D27 1.09862 -0.00003 0.00000 0.01497 0.01503 1.11365 D28 0.79453 -0.00264 0.00000 -0.03187 -0.03190 0.76263 D29 -2.33388 -0.00141 0.00000 -0.01564 -0.01569 -2.34957 D30 -1.30614 -0.00109 0.00000 -0.02022 -0.02020 -1.32634 D31 1.84863 0.00014 0.00000 -0.00399 -0.00398 1.84465 D32 2.91492 -0.00160 0.00000 -0.02117 -0.02113 2.89379 D33 -0.21350 -0.00037 0.00000 -0.00494 -0.00492 -0.21841 D34 -0.64622 0.00170 0.00000 0.01903 0.01901 -0.62721 D35 2.51734 0.00060 0.00000 0.00988 0.00988 2.52722 D36 -2.81377 0.00178 0.00000 0.02080 0.02080 -2.79297 D37 0.34978 0.00068 0.00000 0.01165 0.01167 0.36146 D38 1.46574 0.00063 0.00000 0.01172 0.01168 1.47742 D39 -1.65389 -0.00047 0.00000 0.00257 0.00255 -1.65134 D40 0.04692 -0.00019 0.00000 0.00320 0.00319 0.05011 D41 -3.11801 0.00096 0.00000 0.01284 0.01284 -3.10517 D42 -3.10870 -0.00150 0.00000 -0.01409 -0.01411 -3.12281 D43 0.00956 -0.00035 0.00000 -0.00445 -0.00446 0.00510 Item Value Threshold Converged? Maximum Force 0.030038 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.128072 0.001800 NO RMS Displacement 0.036420 0.001200 NO Predicted change in Energy=-8.250626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747657 -1.240752 -0.036801 2 1 0 -1.229070 -1.711479 -0.919614 3 1 0 -0.932609 -1.923722 0.816090 4 6 0 0.743728 -1.152862 -0.300835 5 1 0 1.241408 -2.084623 0.036039 6 1 0 0.915003 -1.091581 -1.396587 7 6 0 1.388185 0.060685 0.365215 8 1 0 1.281170 -0.017914 1.466728 9 1 0 2.471591 0.089828 0.152128 10 6 0 -1.426936 0.101962 0.249501 11 1 0 -2.441689 0.101102 -0.195148 12 1 0 -1.579148 0.192943 1.349158 13 6 0 0.690969 1.295082 -0.123162 14 6 0 -0.644337 1.295077 -0.203698 15 1 0 1.309590 2.133802 -0.419206 16 1 0 -1.214491 2.137513 -0.577911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110271 0.000000 3 H 1.108187 1.773586 0.000000 4 C 1.517124 2.141698 2.156815 0.000000 5 H 2.161898 2.675027 2.315323 1.108760 0.000000 6 H 2.153069 2.282284 3.000344 1.110748 1.773440 7 C 2.533214 3.411946 3.086623 1.526972 2.175373 8 H 2.805721 3.855398 2.992699 2.168232 2.513909 9 H 3.488508 4.253025 4.010461 2.175997 2.501012 10 C 1.531754 2.166691 2.160736 2.566950 3.456411 11 H 2.166885 2.297987 2.720264 3.424978 4.289061 12 H 2.160495 2.982734 2.276498 3.151098 3.855791 13 C 2.916771 3.655173 3.725439 2.454951 3.427934 14 C 2.543414 3.145445 3.388766 2.815771 3.877613 15 H 3.970656 4.634801 4.797594 3.337120 4.243466 16 H 3.453028 3.864157 4.303060 3.839005 4.922886 6 7 8 9 10 6 H 0.000000 7 C 2.157676 0.000000 8 H 3.079839 1.109486 0.000000 9 H 2.493433 1.104546 1.776762 0.000000 10 C 3.101423 2.817800 2.971506 3.899761 0.000000 11 H 3.759432 3.870862 4.078685 4.925550 1.107898 12 H 3.925545 3.129009 2.870488 4.225162 1.113863 13 C 2.714399 1.499453 2.144771 2.167726 2.459254 14 C 3.090415 2.445104 2.867376 3.359798 1.497121 15 H 3.393239 2.217951 2.861369 2.419607 3.473343 16 H 3.953735 3.460726 3.880044 4.279389 2.207535 11 12 13 14 15 11 H 0.000000 12 H 1.771240 0.000000 13 C 3.353255 2.921620 0.000000 14 C 2.157805 2.121304 1.337733 0.000000 15 H 4.272489 3.903696 1.083413 2.137226 0.000000 16 H 2.408214 2.761869 2.132432 1.083886 2.529068 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 -1.153955 -0.871742 -0.047412 2 1 0 -1.772467 -1.123100 -0.934521 3 1 0 -1.584754 -1.440960 0.800222 4 6 0 0.263269 -1.346438 -0.307808 5 1 0 0.374867 -2.398663 0.023427 6 1 0 0.449996 -1.347250 -1.402748 7 6 0 1.311760 -0.465884 0.368161 8 1 0 1.178127 -0.505198 1.468868 9 1 0 2.328411 -0.842783 0.157470 10 6 0 -1.283118 0.625878 0.247072 11 1 0 -2.222542 1.007180 -0.199615 12 1 0 -1.395244 0.760748 1.347040 13 6 0 1.128966 0.942520 -0.112820 14 6 0 -0.109080 1.442367 -0.196044 15 1 0 2.017684 1.490743 -0.401639 16 1 0 -0.321127 2.439072 -0.565399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7091648 4.6222296 2.6285995 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 147.0184110090 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002259 -0.000822 0.000178 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113207738312E-02 A.U. after 12 cycles NFock= 11 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 -0.009180497 -0.007847562 -0.000572295 2 1 -0.001145150 -0.000448349 0.001175889 3 1 -0.000973570 -0.000329332 -0.000251628 4 6 0.010644331 -0.007498552 -0.005278566 5 1 0.000349262 0.000878230 -0.000570644 6 1 0.001190297 -0.000487826 0.000058504 7 6 0.004263875 0.003741324 0.002176681 8 1 0.001251565 0.000761722 0.000763088 9 1 0.000309383 0.000473601 0.000306982 10 6 -0.006834504 0.003408555 0.002859699 11 1 0.000278002 0.000920438 -0.000022131 12 1 -0.000820913 0.000941028 -0.000231706 13 6 0.000416460 0.002800131 -0.000070142 14 6 0.000747478 0.001886726 -0.000928437 15 1 -0.000001469 0.000208304 0.000327544 16 1 -0.000494550 0.000591561 0.000257162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010644331 RMS 0.003140439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015541329 RMS 0.002328860 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= -6.81D-03 DEPred=-8.25D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3825D-01 Trust test= 8.26D-01 RLast= 2.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00707 0.01284 0.01373 0.01861 Eigenvalues --- 0.02791 0.02994 0.03615 0.04513 0.04747 Eigenvalues --- 0.05139 0.05698 0.06039 0.07668 0.08319 Eigenvalues --- 0.08635 0.08792 0.09622 0.09897 0.11727 Eigenvalues --- 0.12483 0.15991 0.15996 0.19250 0.20201 Eigenvalues --- 0.21828 0.23529 0.25892 0.26628 0.27668 Eigenvalues --- 0.27883 0.28234 0.30436 0.30916 0.31092 Eigenvalues --- 0.31538 0.31734 0.32553 0.35522 0.35800 Eigenvalues --- 0.38794 0.55015 RFO step: Lambda=-1.47860487D-03 EMin= 2.98847845D-03 Quartic linear search produced a step of -0.12722. Iteration 1 RMS(Cart)= 0.02921669 RMS(Int)= 0.00033078 Iteration 2 RMS(Cart)= 0.00038961 RMS(Int)= 0.00009732 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09811 -0.00025 0.01173 -0.02129 -0.00956 2.08855 R2 2.09417 0.00017 0.01103 -0.01875 -0.00772 2.08645 R3 2.86695 0.01554 0.01254 0.03108 0.04366 2.91061 R4 2.89459 0.00928 0.00645 0.01790 0.02440 2.91900 R5 2.09525 -0.00075 0.01313 -0.02536 -0.01223 2.08302 R6 2.09901 0.00010 0.01177 -0.02029 -0.00851 2.09050 R7 2.88556 0.00885 0.00579 0.01948 0.02522 2.91078 R8 2.09663 0.00058 0.00253 -0.00279 -0.00026 2.09637 R9 2.08729 0.00026 0.00139 -0.00172 -0.00033 2.08696 R10 2.83356 0.00342 0.00106 0.00777 0.00882 2.84237 R11 2.09362 -0.00025 0.00244 -0.00490 -0.00246 2.09116 R12 2.10490 -0.00004 0.00255 -0.00453 -0.00198 2.10291 R13 2.82915 0.00413 0.00032 0.00899 0.00931 2.83846 R14 2.52795 0.00309 0.00055 0.00310 0.00363 2.53158 R15 2.04735 0.00007 0.00013 -0.00004 0.00008 2.04744 R16 2.04825 0.00063 -0.00057 0.00251 0.00194 2.05019 A1 1.85282 -0.00086 0.00005 -0.01081 -0.01079 1.84203 A2 1.88854 0.00087 0.00112 0.00811 0.00931 1.89785 A3 1.90496 0.00040 -0.00009 -0.00096 -0.00103 1.90393 A4 1.91103 0.00148 0.00201 -0.00053 0.00154 1.91257 A5 1.89903 -0.00008 0.00018 -0.00546 -0.00526 1.89377 A6 2.00170 -0.00177 -0.00308 0.00820 0.00490 2.00660 A7 1.91738 0.00133 0.00159 0.00207 0.00376 1.92114 A8 1.90336 0.00043 0.00246 0.00078 0.00342 1.90678 A9 1.96602 -0.00119 -0.00263 0.00768 0.00464 1.97066 A10 1.85134 -0.00059 -0.00053 -0.00633 -0.00691 1.84442 A11 1.92400 0.00023 -0.00026 -0.00306 -0.00320 1.92080 A12 1.89798 -0.00019 -0.00051 -0.00200 -0.00246 1.89552 A13 1.91351 0.00100 0.00127 0.00225 0.00348 1.91699 A14 1.92921 0.00002 0.00008 0.00063 0.00092 1.93013 A15 1.89225 0.00026 -0.00060 0.01525 0.01434 1.90658 A16 1.86294 -0.00055 0.00047 -0.01069 -0.01029 1.85265 A17 1.91435 -0.00090 0.00054 -0.00612 -0.00552 1.90883 A18 1.95145 0.00017 -0.00168 -0.00178 -0.00347 1.94797 A19 1.90761 0.00055 -0.00003 0.00442 0.00449 1.91210 A20 1.89307 0.00095 0.00045 0.00624 0.00670 1.89977 A21 1.99346 -0.00005 0.00118 0.00100 0.00200 1.99546 A22 1.84536 -0.00035 -0.00036 -0.00315 -0.00357 1.84179 A23 1.93683 -0.00020 -0.00079 -0.00623 -0.00700 1.92983 A24 1.88094 -0.00092 -0.00055 -0.00243 -0.00292 1.87802 A25 2.07572 0.00140 0.00071 0.01235 0.01288 2.08860 A26 2.04969 -0.00067 -0.00022 -0.00626 -0.00639 2.04330 A27 2.15737 -0.00072 -0.00045 -0.00624 -0.00660 2.15076 A28 2.09852 0.00202 0.00021 0.01341 0.01347 2.11199 A29 2.03639 -0.00118 0.00026 -0.00830 -0.00796 2.02842 A30 2.14821 -0.00084 -0.00048 -0.00510 -0.00551 2.14270 D1 -1.54146 -0.00028 -0.00143 -0.00678 -0.00821 -1.54967 D2 0.48069 0.00000 0.00029 -0.01278 -0.01247 0.46823 D3 2.58957 -0.00071 -0.00039 -0.00977 -0.01016 2.57942 D4 0.47073 -0.00003 0.00036 -0.01545 -0.01511 0.45563 D5 2.49289 0.00025 0.00208 -0.02145 -0.01936 2.47353 D6 -1.68142 -0.00047 0.00140 -0.01844 -0.01705 -1.69847 D7 2.61092 -0.00026 -0.00007 -0.01716 -0.01732 2.59360 D8 -1.65011 0.00002 0.00165 -0.02316 -0.02157 -1.67169 D9 0.45877 -0.00069 0.00096 -0.02015 -0.01926 0.43951 D10 0.38900 -0.00091 0.00133 -0.04010 -0.03875 0.35025 D11 2.39300 -0.00052 0.00114 -0.03812 -0.03693 2.35607 D12 -1.79233 -0.00105 0.00153 -0.03610 -0.03453 -1.82687 D13 -1.62567 -0.00007 0.00122 -0.02374 -0.02257 -1.64824 D14 0.37833 0.00032 0.00102 -0.02176 -0.02075 0.35758 D15 2.47618 -0.00020 0.00141 -0.01974 -0.01835 2.45783 D16 2.51086 -0.00069 0.00062 -0.02463 -0.02397 2.48689 D17 -1.76832 -0.00031 0.00042 -0.02265 -0.02215 -1.79048 D18 0.32953 -0.00083 0.00082 -0.02063 -0.01976 0.30977 D19 1.09119 0.00087 -0.00194 0.05423 0.05222 1.14342 D20 3.14021 0.00082 -0.00054 0.04289 0.04229 -3.10069 D21 -0.99830 0.00122 -0.00297 0.05117 0.04814 -0.95016 D22 -1.05727 -0.00018 -0.00195 0.04834 0.04640 -1.01087 D23 0.99174 -0.00022 -0.00055 0.03700 0.03647 1.02821 D24 3.13642 0.00017 -0.00299 0.04528 0.04232 -3.10445 D25 -3.08004 0.00051 -0.00088 0.05880 0.05785 -3.02219 D26 -1.03102 0.00047 0.00052 0.04746 0.04792 -0.98311 D27 1.11365 0.00086 -0.00191 0.05574 0.05376 1.16742 D28 0.76263 0.00033 0.00406 -0.03722 -0.03340 0.72923 D29 -2.34957 0.00015 0.00200 -0.03121 -0.02936 -2.37893 D30 -1.32634 -0.00051 0.00257 -0.04553 -0.04302 -1.36936 D31 1.84465 -0.00070 0.00051 -0.03952 -0.03899 1.80566 D32 2.89379 0.00065 0.00269 -0.02718 -0.02467 2.86912 D33 -0.21841 0.00046 0.00063 -0.02117 -0.02063 -0.23904 D34 -0.62721 -0.00020 -0.00242 0.02978 0.02748 -0.59973 D35 2.52722 0.00026 -0.00126 0.02868 0.02745 2.55467 D36 -2.79297 -0.00073 -0.00265 0.02810 0.02557 -2.76741 D37 0.36146 -0.00028 -0.00148 0.02700 0.02553 0.38699 D38 1.47742 0.00032 -0.00149 0.03661 0.03518 1.51260 D39 -1.65134 0.00078 -0.00032 0.03552 0.03515 -1.61620 D40 0.05011 0.00033 -0.00041 0.00246 0.00199 0.05210 D41 -3.10517 -0.00016 -0.00163 0.00362 0.00202 -3.10315 D42 -3.12281 0.00053 0.00180 -0.00391 -0.00228 -3.12508 D43 0.00510 0.00005 0.00057 -0.00276 -0.00224 0.00286 Item Value Threshold Converged? Maximum Force 0.015541 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.122162 0.001800 NO RMS Displacement 0.029169 0.001200 NO Predicted change in Energy=-8.948321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760388 -1.251255 -0.038724 2 1 0 -1.244133 -1.728538 -0.910324 3 1 0 -0.955601 -1.925203 0.813762 4 6 0 0.755956 -1.171141 -0.296752 5 1 0 1.249525 -2.089827 0.060236 6 1 0 0.939107 -1.137803 -1.387219 7 6 0 1.409678 0.064882 0.349374 8 1 0 1.345815 -0.009873 1.454359 9 1 0 2.486093 0.106738 0.106034 10 6 0 -1.446792 0.104040 0.240592 11 1 0 -2.448056 0.116166 -0.230447 12 1 0 -1.630977 0.195112 1.334272 13 6 0 0.689494 1.303173 -0.109259 14 6 0 -0.647912 1.302062 -0.186816 15 1 0 1.299994 2.151968 -0.393365 16 1 0 -1.216094 2.154557 -0.543825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105213 0.000000 3 H 1.104104 1.759091 0.000000 4 C 1.540226 2.165068 2.175150 0.000000 5 H 2.180080 2.700158 2.336126 1.102286 0.000000 6 H 2.172462 2.311479 3.009025 1.106243 1.760067 7 C 2.567493 3.441788 3.125801 1.540319 2.179913 8 H 2.864685 3.905556 3.061923 2.182399 2.505805 9 H 3.522036 4.279698 4.058931 2.188284 2.521130 10 C 1.544666 2.173481 2.165091 2.601331 3.480763 11 H 2.180556 2.305341 2.735870 3.453585 4.315439 12 H 2.176011 2.981324 2.285345 3.197552 3.891196 13 C 2.938067 3.684005 3.739079 2.482297 3.443082 14 C 2.560080 3.172299 3.392796 2.845991 3.894382 15 H 3.994104 4.668850 4.813334 3.368733 4.266278 16 H 3.473090 3.900453 4.307591 3.874313 4.945601 6 7 8 9 10 6 H 0.000000 7 C 2.164173 0.000000 8 H 3.084186 1.109350 0.000000 9 H 2.484322 1.104372 1.769692 0.000000 10 C 3.143955 2.858808 3.047107 3.935187 0.000000 11 H 3.792549 3.901401 4.153061 4.945618 1.106596 12 H 3.973475 3.198838 2.986257 4.297283 1.112814 13 C 2.766560 1.504119 2.144702 2.169234 2.474679 14 C 3.148419 2.460038 2.896476 3.366979 1.502046 15 H 3.455514 2.218022 2.844247 2.416443 3.484357 16 H 4.024406 3.472640 3.903957 4.280429 2.207521 11 12 13 14 15 11 H 0.000000 12 H 1.766974 0.000000 13 C 3.356768 2.948926 0.000000 14 C 2.156101 2.122608 1.339653 0.000000 15 H 4.268361 3.924870 1.083457 2.135261 0.000000 16 H 2.402285 2.745688 2.131894 1.084912 2.520584 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 -1.061955 -1.003574 -0.041440 2 1 0 -1.653086 -1.335864 -0.914161 3 1 0 -1.431689 -1.600262 0.810796 4 6 0 0.421652 -1.330289 -0.295332 5 1 0 0.651955 -2.346804 0.063407 6 1 0 0.609834 -1.348158 -1.385306 7 6 0 1.379171 -0.312140 0.352057 8 1 0 1.294912 -0.365931 1.456894 9 1 0 2.428504 -0.558609 0.111660 10 6 0 -1.363524 0.485858 0.235405 11 1 0 -2.324235 0.763538 -0.238391 12 1 0 -1.519593 0.623927 1.328535 13 6 0 1.015768 1.072655 -0.109087 14 6 0 -0.273477 1.427506 -0.190320 15 1 0 1.830905 1.727987 -0.391879 16 1 0 -0.593320 2.400080 -0.549256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6382277 4.5617218 2.5735005 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 146.4117850660 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998372 0.002581 -0.000742 -0.056967 Ang= 6.54 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) = -0.190717877703E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000978658 0.001571313 0.000170982 2 1 -0.000120913 -0.000027059 -0.000871593 3 1 0.000287303 -0.000599120 0.001108014 4 6 -0.000626444 0.001773887 0.000391269 5 1 0.000146192 -0.000855103 0.001134079 6 1 -0.000120352 0.000385987 -0.001001053 7 6 -0.002491050 0.000794973 -0.000523618 8 1 0.000185127 0.000018162 0.000141866 9 1 -0.000265451 -0.000123416 -0.000606148 10 6 0.000935632 0.000632203 0.000149691 11 1 0.000421058 -0.000094113 -0.000525602 12 1 -0.000039299 -0.000026651 -0.000337972 13 6 -0.001709484 -0.002245038 -0.000403151 14 6 0.002529974 -0.001757368 0.000184939 15 1 0.000138510 0.000240932 0.000506153 16 1 -0.000249461 0.000310411 0.000482146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529974 RMS 0.000920431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002898122 RMS 0.000598246 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.75D-04 DEPred=-8.95D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 8.4853D-01 6.4745D-01 Trust test= 8.66D-01 RLast= 2.16D-01 DXMaxT set to 6.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00598 0.01282 0.01376 0.01856 Eigenvalues --- 0.02762 0.02953 0.03587 0.04542 0.04723 Eigenvalues --- 0.05108 0.05656 0.05949 0.07749 0.08384 Eigenvalues --- 0.08731 0.08957 0.09684 0.09980 0.11785 Eigenvalues --- 0.12523 0.15982 0.15992 0.19358 0.20349 Eigenvalues --- 0.21875 0.25149 0.26047 0.26816 0.27671 Eigenvalues --- 0.27886 0.28286 0.30638 0.30962 0.31129 Eigenvalues --- 0.31623 0.31721 0.32554 0.35524 0.35793 Eigenvalues --- 0.42153 0.58132 RFO step: Lambda=-1.38362420D-04 EMin= 2.96545343D-03 Quartic linear search produced a step of -0.08867. Iteration 1 RMS(Cart)= 0.01087423 RMS(Int)= 0.00006829 Iteration 2 RMS(Cart)= 0.00007896 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08855 0.00075 0.00085 0.00118 0.00203 2.09058 R2 2.08645 0.00117 0.00068 0.00276 0.00344 2.08990 R3 2.91061 -0.00181 -0.00387 0.00209 -0.00179 2.90881 R4 2.91900 -0.00119 -0.00216 0.00089 -0.00129 2.91770 R5 2.08302 0.00115 0.00108 0.00209 0.00317 2.08619 R6 2.09050 0.00098 0.00075 0.00210 0.00285 2.09335 R7 2.91078 -0.00185 -0.00224 -0.00141 -0.00363 2.90715 R8 2.09637 0.00013 0.00002 0.00041 0.00043 2.09680 R9 2.08696 -0.00013 0.00003 -0.00037 -0.00034 2.08662 R10 2.84237 -0.00240 -0.00078 -0.00570 -0.00647 2.83590 R11 2.09116 -0.00016 0.00022 -0.00078 -0.00057 2.09060 R12 2.10291 -0.00033 0.00018 -0.00120 -0.00102 2.10189 R13 2.83846 -0.00158 -0.00083 -0.00267 -0.00350 2.83496 R14 2.53158 -0.00290 -0.00032 -0.00414 -0.00445 2.52712 R15 2.04744 0.00013 -0.00001 0.00036 0.00035 2.04779 R16 2.05019 0.00022 -0.00017 0.00085 0.00068 2.05087 A1 1.84203 0.00020 0.00096 0.00223 0.00318 1.84521 A2 1.89785 -0.00016 -0.00083 -0.00127 -0.00209 1.89576 A3 1.90393 0.00015 0.00009 -0.00164 -0.00154 1.90240 A4 1.91257 -0.00002 -0.00014 -0.00166 -0.00179 1.91079 A5 1.89377 0.00018 0.00047 0.00090 0.00138 1.89515 A6 2.00660 -0.00031 -0.00043 0.00152 0.00106 2.00766 A7 1.92114 -0.00017 -0.00033 -0.00343 -0.00377 1.91737 A8 1.90678 -0.00001 -0.00030 0.00089 0.00057 1.90735 A9 1.97066 -0.00019 -0.00041 0.00040 -0.00001 1.97065 A10 1.84442 0.00032 0.00061 0.00490 0.00552 1.84995 A11 1.92080 0.00008 0.00028 -0.00322 -0.00295 1.91785 A12 1.89552 -0.00001 0.00022 0.00086 0.00108 1.89660 A13 1.91699 0.00005 -0.00031 0.00255 0.00223 1.91922 A14 1.93013 -0.00038 -0.00008 -0.00453 -0.00462 1.92550 A15 1.90658 0.00028 -0.00127 0.00464 0.00339 1.90998 A16 1.85265 0.00018 0.00091 -0.00007 0.00085 1.85350 A17 1.90883 0.00001 0.00049 0.00134 0.00181 1.91063 A18 1.94797 -0.00014 0.00031 -0.00394 -0.00363 1.94434 A19 1.91210 -0.00010 -0.00040 -0.00174 -0.00213 1.90997 A20 1.89977 0.00001 -0.00059 0.00161 0.00103 1.90080 A21 1.99546 -0.00006 -0.00018 0.00186 0.00166 1.99712 A22 1.84179 0.00017 0.00032 0.00172 0.00204 1.84383 A23 1.92983 0.00003 0.00062 -0.00394 -0.00331 1.92652 A24 1.87802 -0.00001 0.00026 0.00065 0.00092 1.87894 A25 2.08860 0.00006 -0.00114 0.00313 0.00198 2.09058 A26 2.04330 -0.00013 0.00057 -0.00193 -0.00140 2.04190 A27 2.15076 0.00007 0.00059 -0.00080 -0.00025 2.15051 A28 2.11199 0.00016 -0.00119 0.00437 0.00316 2.11515 A29 2.02842 -0.00021 0.00071 -0.00317 -0.00248 2.02594 A30 2.14270 0.00005 0.00049 -0.00131 -0.00084 2.14186 D1 -1.54967 -0.00031 0.00073 -0.00281 -0.00208 -1.55175 D2 0.46823 -0.00002 0.00111 0.00167 0.00278 0.47100 D3 2.57942 -0.00016 0.00090 0.00365 0.00455 2.58397 D4 0.45563 -0.00017 0.00134 -0.00175 -0.00040 0.45523 D5 2.47353 0.00011 0.00172 0.00274 0.00446 2.47798 D6 -1.69847 -0.00003 0.00151 0.00471 0.00623 -1.69224 D7 2.59360 -0.00017 0.00154 -0.00075 0.00079 2.59439 D8 -1.67169 0.00011 0.00191 0.00373 0.00565 -1.66604 D9 0.43951 -0.00003 0.00171 0.00571 0.00742 0.44693 D10 0.35025 0.00002 0.00344 -0.02248 -0.01904 0.33121 D11 2.35607 0.00016 0.00327 -0.02048 -0.01721 2.33886 D12 -1.82687 0.00011 0.00306 -0.01725 -0.01419 -1.84105 D13 -1.64824 -0.00039 0.00200 -0.02473 -0.02273 -1.67097 D14 0.35758 -0.00025 0.00184 -0.02274 -0.02090 0.33668 D15 2.45783 -0.00030 0.00163 -0.01950 -0.01788 2.43995 D16 2.48689 -0.00029 0.00213 -0.02433 -0.02221 2.46468 D17 -1.79048 -0.00014 0.00196 -0.02234 -0.02038 -1.81085 D18 0.30977 -0.00019 0.00175 -0.01910 -0.01736 0.29242 D19 1.14342 0.00005 -0.00463 0.01457 0.00995 1.15337 D20 -3.10069 0.00007 -0.00375 0.01333 0.00959 -3.09110 D21 -0.95016 -0.00017 -0.00427 0.00852 0.00425 -0.94591 D22 -1.01087 0.00034 -0.00411 0.02115 0.01704 -0.99383 D23 1.02821 0.00036 -0.00323 0.01991 0.01667 1.04488 D24 -3.10445 0.00012 -0.00375 0.01509 0.01134 -3.09311 D25 -3.02219 -0.00009 -0.00513 0.01655 0.01143 -3.01075 D26 -0.98311 -0.00006 -0.00425 0.01531 0.01107 -0.97204 D27 1.16742 -0.00031 -0.00477 0.01050 0.00573 1.17315 D28 0.72923 0.00021 0.00296 -0.00984 -0.00686 0.72237 D29 -2.37893 -0.00003 0.00260 -0.02257 -0.01995 -2.39888 D30 -1.36936 -0.00003 0.00381 -0.01660 -0.01279 -1.38215 D31 1.80566 -0.00027 0.00346 -0.02933 -0.02588 1.77978 D32 2.86912 -0.00018 0.00219 -0.01499 -0.01279 2.85633 D33 -0.23904 -0.00042 0.00183 -0.02772 -0.02588 -0.26492 D34 -0.59973 0.00002 -0.00244 0.01738 0.01494 -0.58478 D35 2.55467 0.00024 -0.00243 0.02732 0.02488 2.57955 D36 -2.76741 0.00018 -0.00227 0.02145 0.01918 -2.74822 D37 0.38699 0.00040 -0.00226 0.03139 0.02912 0.41611 D38 1.51260 -0.00002 -0.00312 0.02110 0.01798 1.53058 D39 -1.61620 0.00019 -0.00312 0.03104 0.02792 -1.58827 D40 0.05210 0.00000 -0.00018 -0.00162 -0.00180 0.05030 D41 -3.10315 -0.00023 -0.00018 -0.01224 -0.01242 -3.11557 D42 -3.12508 0.00025 0.00020 0.01191 0.01212 -3.11296 D43 0.00286 0.00002 0.00020 0.00130 0.00150 0.00436 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.044919 0.001800 NO RMS Displacement 0.010871 0.001200 NO Predicted change in Energy=-8.013914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759549 -1.251427 -0.033935 2 1 0 -1.243817 -1.735844 -0.902668 3 1 0 -0.949817 -1.919745 0.826425 4 6 0 0.755009 -1.171655 -0.296851 5 1 0 1.247915 -2.089343 0.068702 6 1 0 0.935619 -1.142665 -1.389396 7 6 0 1.409696 0.064507 0.343423 8 1 0 1.359690 -0.010374 1.449342 9 1 0 2.482566 0.107020 0.085771 10 6 0 -1.448318 0.104141 0.234233 11 1 0 -2.440877 0.115675 -0.254217 12 1 0 -1.649354 0.196882 1.324250 13 6 0 0.688823 1.301134 -0.107327 14 6 0 -0.646276 1.300986 -0.183952 15 1 0 1.298723 2.155641 -0.375877 16 1 0 -1.214324 2.160126 -0.526028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106287 0.000000 3 H 1.105925 1.763525 0.000000 4 C 1.539278 2.163476 2.174356 0.000000 5 H 2.177740 2.697638 2.330866 1.103964 0.000000 6 H 2.173177 2.310564 3.011410 1.107752 1.766290 7 C 2.565094 3.440223 3.120553 1.538396 2.177318 8 H 2.869059 3.909917 3.060645 2.182522 2.498154 9 H 3.517246 4.273066 4.054331 2.183086 2.519655 10 C 1.543982 2.172535 2.166866 2.600837 3.479719 11 H 2.178154 2.298165 2.744810 3.445682 4.309706 12 H 2.175780 2.976416 2.284138 3.206528 3.898383 13 C 2.935769 3.686584 3.732439 2.480924 3.440771 14 C 2.559327 3.177412 3.389117 2.844345 3.891802 15 H 3.995188 4.678213 4.807311 3.372353 4.268503 16 H 3.476733 3.914245 4.306326 3.877055 4.947152 6 7 8 9 10 6 H 0.000000 7 C 2.164411 0.000000 8 H 3.085507 1.109578 0.000000 9 H 2.476061 1.104193 1.770298 0.000000 10 C 3.142268 2.860373 3.061783 3.933687 0.000000 11 H 3.777932 3.897012 4.166811 4.935175 1.106296 12 H 3.979992 3.215171 3.018766 4.314471 1.112274 13 C 2.770697 1.500693 2.143206 2.163494 2.473222 14 C 3.150701 2.456425 2.900209 3.359755 1.500196 15 H 3.469566 2.214170 2.833154 2.410694 3.482401 16 H 4.034363 3.468868 3.903679 4.272767 2.204501 11 12 13 14 15 11 H 0.000000 12 H 1.767671 0.000000 13 C 3.349913 2.955648 0.000000 14 C 2.151859 2.121293 1.337296 0.000000 15 H 4.261558 3.926618 1.083642 2.133141 0.000000 16 H 2.399603 2.732601 2.129589 1.085272 2.517533 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 -1.056106 -1.008738 -0.035797 2 1 0 -1.647885 -1.351230 -0.905492 3 1 0 -1.416798 -1.602505 0.824676 4 6 0 0.427307 -1.328249 -0.294200 5 1 0 0.662124 -2.342239 0.073800 6 1 0 0.612116 -1.349456 -1.386221 7 6 0 1.380756 -0.305141 0.346775 8 1 0 1.309972 -0.362356 1.452614 9 1 0 2.428094 -0.545111 0.092335 10 6 0 -1.367151 0.480249 0.228873 11 1 0 -2.320858 0.750045 -0.262597 12 1 0 -1.539837 0.624287 1.318179 13 6 0 1.009532 1.076147 -0.107443 14 6 0 -0.278944 1.424977 -0.188118 15 1 0 1.822368 1.740959 -0.375028 16 1 0 -0.601660 2.402146 -0.532807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6449434 4.5692927 2.5737777 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 146.4552919877 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000341 -0.000058 -0.002382 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201584039408E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.000472814 0.000587845 0.000180948 2 1 -0.000070686 -0.000076164 -0.000276696 3 1 0.000216733 -0.000042527 0.000314497 4 6 -0.000520851 0.000416174 0.000204644 5 1 0.000035861 -0.000422343 0.000356652 6 1 -0.000150322 0.000171933 -0.000136305 7 6 -0.000608988 -0.000219743 -0.000191138 8 1 0.000093695 0.000008577 0.000065835 9 1 0.000384871 -0.000133190 -0.000305834 10 6 0.000286379 -0.000266829 -0.000068455 11 1 -0.000081211 -0.000139601 -0.000413546 12 1 -0.000119772 -0.000019179 -0.000110361 13 6 0.000118236 -0.000220033 0.000031447 14 6 0.000009515 -0.000272507 0.000237617 15 1 0.000212754 0.000323406 0.000027389 16 1 -0.000279027 0.000304181 0.000083306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608988 RMS 0.000263516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768494 RMS 0.000178019 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-04 DEPred=-8.01D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.0889D+00 3.0891D-01 Trust test= 1.36D+00 RLast= 1.03D-01 DXMaxT set to 6.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00195 0.00428 0.01276 0.01397 0.01856 Eigenvalues --- 0.02755 0.02993 0.03595 0.04726 0.04756 Eigenvalues --- 0.05028 0.05604 0.05916 0.07748 0.08371 Eigenvalues --- 0.08713 0.08972 0.09703 0.10013 0.11791 Eigenvalues --- 0.12520 0.15960 0.16001 0.19473 0.20324 Eigenvalues --- 0.21858 0.24248 0.26024 0.26771 0.27673 Eigenvalues --- 0.27905 0.28259 0.30725 0.31033 0.31519 Eigenvalues --- 0.31662 0.32282 0.34514 0.35682 0.36165 Eigenvalues --- 0.41416 0.64609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.20145547D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64753 -0.64753 Iteration 1 RMS(Cart)= 0.03014904 RMS(Int)= 0.00047844 Iteration 2 RMS(Cart)= 0.00059027 RMS(Int)= 0.00011585 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09058 0.00028 0.00131 0.00037 0.00169 2.09227 R2 2.08990 0.00023 0.00223 0.00044 0.00267 2.09257 R3 2.90881 -0.00077 -0.00116 -0.00156 -0.00274 2.90607 R4 2.91770 -0.00046 -0.00084 -0.00076 -0.00167 2.91604 R5 2.08619 0.00049 0.00205 0.00144 0.00349 2.08968 R6 2.09335 0.00011 0.00185 -0.00046 0.00138 2.09473 R7 2.90715 -0.00038 -0.00235 -0.00046 -0.00275 2.90440 R8 2.09680 0.00006 0.00028 0.00025 0.00053 2.09732 R9 2.08662 0.00044 -0.00022 0.00222 0.00200 2.08863 R10 2.83590 0.00005 -0.00419 0.00067 -0.00346 2.83244 R11 2.09060 0.00025 -0.00037 0.00094 0.00058 2.09117 R12 2.10189 -0.00009 -0.00066 -0.00094 -0.00160 2.10029 R13 2.83496 -0.00002 -0.00226 0.00113 -0.00118 2.83378 R14 2.52712 0.00032 -0.00288 0.00126 -0.00161 2.52551 R15 2.04779 0.00037 0.00023 0.00185 0.00207 2.04986 R16 2.05087 0.00036 0.00044 0.00208 0.00252 2.05339 A1 1.84521 0.00012 0.00206 0.00167 0.00366 1.84887 A2 1.89576 -0.00013 -0.00135 -0.00213 -0.00333 1.89243 A3 1.90240 -0.00004 -0.00100 -0.00190 -0.00275 1.89964 A4 1.91079 -0.00012 -0.00116 -0.00245 -0.00347 1.90731 A5 1.89515 0.00001 0.00089 0.00025 0.00131 1.89645 A6 2.00766 0.00016 0.00069 0.00438 0.00458 2.01225 A7 1.91737 -0.00013 -0.00244 -0.00333 -0.00566 1.91172 A8 1.90735 -0.00014 0.00037 -0.00189 -0.00147 1.90588 A9 1.97065 0.00016 0.00000 0.00323 0.00293 1.97359 A10 1.84995 0.00015 0.00358 0.00355 0.00709 1.85704 A11 1.91785 -0.00001 -0.00191 -0.00145 -0.00328 1.91457 A12 1.89660 -0.00003 0.00070 -0.00005 0.00074 1.89734 A13 1.91922 -0.00008 0.00144 0.00025 0.00167 1.92089 A14 1.92550 -0.00010 -0.00299 -0.00408 -0.00700 1.91850 A15 1.90998 0.00010 0.00220 0.00586 0.00793 1.91790 A16 1.85350 0.00005 0.00055 -0.00092 -0.00039 1.85312 A17 1.91063 -0.00003 0.00117 -0.00019 0.00095 1.91158 A18 1.94434 0.00005 -0.00235 -0.00114 -0.00340 1.94094 A19 1.90997 -0.00009 -0.00138 -0.00290 -0.00410 1.90587 A20 1.90080 -0.00008 0.00067 -0.00061 0.00015 1.90095 A21 1.99712 0.00006 0.00108 0.00521 0.00578 2.00290 A22 1.84383 0.00008 0.00132 0.00077 0.00202 1.84585 A23 1.92652 0.00005 -0.00215 -0.00214 -0.00412 1.92240 A24 1.87894 -0.00001 0.00059 -0.00058 0.00016 1.87909 A25 2.09058 -0.00019 0.00128 0.00503 0.00603 2.09661 A26 2.04190 0.00009 -0.00091 -0.00272 -0.00353 2.03838 A27 2.15051 0.00011 -0.00016 -0.00234 -0.00240 2.14811 A28 2.11515 -0.00006 0.00205 0.00679 0.00847 2.12362 A29 2.02594 -0.00007 -0.00161 -0.00473 -0.00618 2.01976 A30 2.14186 0.00013 -0.00054 -0.00202 -0.00240 2.13946 D1 -1.55175 -0.00001 -0.00135 0.02129 0.01989 -1.53186 D2 0.47100 0.00002 0.00180 0.02260 0.02439 0.49540 D3 2.58397 -0.00001 0.00295 0.02335 0.02625 2.61022 D4 0.45523 0.00000 -0.00026 0.02079 0.02057 0.47579 D5 2.47798 0.00003 0.00289 0.02211 0.02507 2.50305 D6 -1.69224 -0.00001 0.00403 0.02286 0.02692 -1.66532 D7 2.59439 0.00003 0.00051 0.02236 0.02286 2.61725 D8 -1.66604 0.00006 0.00366 0.02367 0.02736 -1.63868 D9 0.44693 0.00003 0.00480 0.02442 0.02922 0.47614 D10 0.33121 0.00000 -0.01233 -0.04785 -0.06018 0.27103 D11 2.33886 0.00000 -0.01114 -0.04885 -0.05991 2.27895 D12 -1.84105 -0.00003 -0.00919 -0.04658 -0.05573 -1.89679 D13 -1.67097 -0.00012 -0.01472 -0.04896 -0.06374 -1.73472 D14 0.33668 -0.00012 -0.01353 -0.04996 -0.06348 0.27321 D15 2.43995 -0.00016 -0.01158 -0.04768 -0.05930 2.38066 D16 2.46468 -0.00008 -0.01438 -0.04903 -0.06345 2.40123 D17 -1.81085 -0.00008 -0.01319 -0.05003 -0.06318 -1.87403 D18 0.29242 -0.00012 -0.01124 -0.04775 -0.05900 0.23342 D19 1.15337 0.00005 0.00645 0.01572 0.02220 1.17557 D20 -3.09110 0.00001 0.00621 0.01232 0.01858 -3.07253 D21 -0.94591 0.00008 0.00275 0.01213 0.01497 -0.93095 D22 -0.99383 0.00011 0.01103 0.01883 0.02988 -0.96395 D23 1.04488 0.00007 0.01079 0.01543 0.02625 1.07114 D24 -3.09311 0.00014 0.00734 0.01524 0.02264 -3.07047 D25 -3.01075 -0.00005 0.00740 0.01541 0.02278 -2.98797 D26 -0.97204 -0.00009 0.00717 0.01200 0.01916 -0.95288 D27 1.17315 -0.00002 0.00371 0.01181 0.01555 1.18870 D28 0.72237 -0.00020 -0.00444 -0.02583 -0.03033 0.69204 D29 -2.39888 -0.00014 -0.01292 -0.02384 -0.03680 -2.43568 D30 -1.38215 -0.00015 -0.00828 -0.02965 -0.03793 -1.42008 D31 1.77978 -0.00008 -0.01676 -0.02766 -0.04441 1.73537 D32 2.85633 -0.00022 -0.00828 -0.02771 -0.03601 2.82031 D33 -0.26492 -0.00016 -0.01676 -0.02572 -0.04249 -0.30741 D34 -0.58478 0.00024 0.00968 0.03765 0.04740 -0.53738 D35 2.57955 0.00014 0.01611 0.03603 0.05216 2.63171 D36 -2.74822 0.00028 0.01242 0.03929 0.05181 -2.69642 D37 0.41611 0.00018 0.01886 0.03767 0.05657 0.47268 D38 1.53058 0.00017 0.01164 0.03982 0.05147 1.58205 D39 -1.58827 0.00007 0.01808 0.03820 0.05623 -1.53205 D40 0.05030 -0.00005 -0.00117 0.00091 -0.00029 0.05001 D41 -3.11557 0.00005 -0.00804 0.00263 -0.00541 -3.12099 D42 -3.11296 -0.00012 0.00785 -0.00120 0.00660 -3.10636 D43 0.00436 -0.00002 0.00097 0.00051 0.00148 0.00583 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.126734 0.001800 NO RMS Displacement 0.030094 0.001200 NO Predicted change in Energy=-7.980977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757817 -1.251994 -0.018379 2 1 0 -1.245169 -1.763770 -0.870682 3 1 0 -0.933149 -1.897323 0.864236 4 6 0 0.752357 -1.173088 -0.297775 5 1 0 1.245430 -2.090758 0.073142 6 1 0 0.919611 -1.148880 -1.393301 7 6 0 1.417433 0.062180 0.329897 8 1 0 1.402338 -0.018469 1.436717 9 1 0 2.482801 0.105069 0.038799 10 6 0 -1.456905 0.103783 0.214647 11 1 0 -2.425046 0.110854 -0.321282 12 1 0 -1.708174 0.198949 1.293107 13 6 0 0.689703 1.302755 -0.091965 14 6 0 -0.644410 1.303760 -0.170874 15 1 0 1.297755 2.167705 -0.334436 16 1 0 -1.211050 2.174288 -0.489954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107180 0.000000 3 H 1.107338 1.767804 0.000000 4 C 1.537828 2.160379 2.171569 0.000000 5 H 2.173683 2.683432 2.325822 1.105811 0.000000 6 H 2.171361 2.310301 3.014856 1.108484 1.773062 7 C 2.565163 3.444551 3.106510 1.536941 2.175005 8 H 2.881867 3.921665 3.051610 2.182678 2.485626 9 H 3.513758 4.268194 4.044704 2.177477 2.520699 10 C 1.543100 2.170375 2.168113 2.602656 3.484057 11 H 2.174571 2.282141 2.768390 3.427091 4.298262 12 H 2.174490 2.957807 2.275730 3.235368 3.931265 13 C 2.937256 3.708599 3.713282 2.485173 3.442677 14 C 2.562810 3.203183 3.376647 2.846373 3.892787 15 H 4.002451 4.712804 4.789383 3.385218 4.278243 16 H 3.488153 3.956567 4.299892 3.885464 4.953987 6 7 8 9 10 6 H 0.000000 7 C 2.164234 0.000000 8 H 3.085427 1.109857 0.000000 9 H 2.463101 1.105254 1.771112 0.000000 10 C 3.130893 2.876949 3.111860 3.943629 0.000000 11 H 3.731338 3.897570 4.213805 4.921042 1.106601 12 H 3.992328 3.273515 3.121406 4.375657 1.111427 13 C 2.785112 1.498862 2.142510 2.160267 2.477796 14 C 3.155302 2.458351 2.919214 3.355633 1.499572 15 H 3.501989 2.211086 2.815542 2.407926 3.485601 16 H 4.049592 3.470170 3.917912 4.266824 2.200885 11 12 13 14 15 11 H 0.000000 12 H 1.768593 0.000000 13 C 3.342884 2.981044 0.000000 14 C 2.148560 2.120246 1.336445 0.000000 15 H 4.253240 3.944681 1.084739 2.131938 0.000000 16 H 2.399999 2.707102 2.128574 1.086606 2.513629 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 -1.029003 -1.035919 -0.017448 2 1 0 -1.622600 -1.421107 -0.868988 3 1 0 -1.353604 -1.617570 0.867150 4 6 0 0.457207 -1.318515 -0.293559 5 1 0 0.718094 -2.325366 0.081948 6 1 0 0.626982 -1.339242 -1.388768 7 6 0 1.395332 -0.273554 0.331073 8 1 0 1.359975 -0.343688 1.438147 9 1 0 2.440897 -0.485718 0.042342 10 6 0 -1.387001 0.447921 0.208860 11 1 0 -2.325094 0.682103 -0.329384 12 1 0 -1.610065 0.604466 1.286359 13 6 0 0.983119 1.102419 -0.097138 14 6 0 -0.312595 1.419399 -0.179211 15 1 0 1.779269 1.797503 -0.341394 16 1 0 -0.656203 2.398115 -0.502878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6447201 4.5661315 2.5610760 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 146.3963486701 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000614 -0.000578 -0.012413 Ang= 1.43 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) = -0.213736764951E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 0.000041199 -0.000167913 0.000346321 2 1 -0.000110736 -0.000288283 0.000247955 3 1 0.000038031 0.000343145 -0.000266164 4 6 -0.000371825 -0.000195826 0.000127783 5 1 0.000029819 0.000069707 -0.000501032 6 1 0.000050299 -0.000025490 0.000329204 7 6 0.000660028 -0.000690607 0.000106501 8 1 -0.000099081 0.000080292 -0.000085016 9 1 0.000405582 0.000070100 0.000035819 10 6 0.000355781 -0.000418029 -0.000496784 11 1 -0.000323036 0.000063744 -0.000258547 12 1 -0.000268036 0.000076839 0.000204955 13 6 0.000458857 0.000552176 -0.000024843 14 6 -0.000888498 0.000371548 0.000287808 15 1 0.000002295 0.000097636 -0.000095947 16 1 0.000019322 0.000060961 0.000041988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888498 RMS 0.000308565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932414 RMS 0.000192436 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 2 3 4 5 DE= -1.22D-04 DEPred=-7.98D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.0889D+00 7.9049D-01 Trust test= 1.52D+00 RLast= 2.63D-01 DXMaxT set to 7.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00054 0.00596 0.01268 0.01416 0.01854 Eigenvalues --- 0.02765 0.02971 0.03584 0.04727 0.04814 Eigenvalues --- 0.05330 0.05741 0.05872 0.07838 0.08395 Eigenvalues --- 0.08773 0.09100 0.09789 0.10096 0.11831 Eigenvalues --- 0.12570 0.15990 0.16023 0.19668 0.20392 Eigenvalues --- 0.21868 0.25380 0.26171 0.26817 0.27684 Eigenvalues --- 0.27917 0.28392 0.30893 0.31263 0.31546 Eigenvalues --- 0.31632 0.32393 0.35479 0.35818 0.37944 Eigenvalues --- 0.42381 0.68736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.14305567D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98765 -0.64693 -0.34072 Iteration 1 RMS(Cart)= 0.07233369 RMS(Int)= 0.00280091 Iteration 2 RMS(Cart)= 0.00342399 RMS(Int)= 0.00080630 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00080630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09227 -0.00001 0.00236 -0.00001 0.00234 2.09461 R2 2.09257 -0.00042 0.00381 -0.00068 0.00313 2.09569 R3 2.90607 0.00020 -0.00332 0.00190 -0.00164 2.90444 R4 2.91604 0.00011 -0.00209 0.00145 -0.00125 2.91479 R5 2.08968 -0.00021 0.00453 -0.00033 0.00420 2.09388 R6 2.09473 -0.00032 0.00234 -0.00109 0.00125 2.09598 R7 2.90440 0.00035 -0.00395 -0.00022 -0.00372 2.90068 R8 2.09732 -0.00009 0.00067 -0.00023 0.00044 2.09776 R9 2.08863 0.00038 0.00187 0.00195 0.00382 2.09245 R10 2.83244 0.00084 -0.00562 -0.00097 -0.00608 2.82636 R11 2.09117 0.00041 0.00038 0.00128 0.00166 2.09283 R12 2.10029 0.00027 -0.00193 -0.00027 -0.00220 2.09809 R13 2.83378 0.00026 -0.00236 0.00007 -0.00257 2.83121 R14 2.52551 0.00093 -0.00311 -0.00055 -0.00347 2.52205 R15 2.04986 0.00010 0.00217 0.00123 0.00339 2.05325 R16 2.05339 0.00003 0.00272 0.00157 0.00429 2.05768 A1 1.84887 -0.00007 0.00470 -0.00040 0.00377 1.85264 A2 1.89243 0.00000 -0.00400 0.00030 -0.00256 1.88987 A3 1.89964 -0.00003 -0.00324 -0.00016 -0.00237 1.89728 A4 1.90731 0.00003 -0.00404 -0.00145 -0.00453 1.90279 A5 1.89645 -0.00005 0.00176 -0.00046 0.00240 1.89886 A6 2.01225 0.00009 0.00489 0.00198 0.00337 2.01562 A7 1.91172 0.00005 -0.00687 -0.00081 -0.00686 1.90486 A8 1.90588 -0.00005 -0.00126 0.00061 -0.00028 1.90560 A9 1.97359 0.00017 0.00290 0.00000 0.00084 1.97443 A10 1.85704 -0.00012 0.00889 0.00126 0.00985 1.86689 A11 1.91457 -0.00006 -0.00425 -0.00098 -0.00467 1.90990 A12 1.89734 -0.00002 0.00110 0.00003 0.00177 1.89911 A13 1.92089 -0.00005 0.00241 0.00135 0.00376 1.92465 A14 1.91850 0.00019 -0.00849 -0.00122 -0.00932 1.90917 A15 1.91790 -0.00008 0.00898 0.00418 0.01235 1.93025 A16 1.85312 -0.00003 -0.00009 -0.00055 -0.00074 1.85238 A17 1.91158 -0.00007 0.00155 -0.00154 -0.00010 1.91148 A18 1.94094 0.00004 -0.00459 -0.00239 -0.00646 1.93449 A19 1.90587 0.00005 -0.00478 -0.00034 -0.00383 1.90203 A20 1.90095 -0.00003 0.00050 -0.00010 0.00113 1.90208 A21 2.00290 0.00016 0.00627 0.00727 0.00996 2.01286 A22 1.84585 -0.00003 0.00269 -0.00037 0.00186 1.84772 A23 1.92240 -0.00007 -0.00520 -0.00464 -0.00877 1.91363 A24 1.87909 -0.00009 0.00047 -0.00238 -0.00078 1.87831 A25 2.09661 -0.00008 0.00663 0.00751 0.01253 2.10914 A26 2.03838 0.00011 -0.00396 -0.00362 -0.00685 2.03153 A27 2.14811 -0.00003 -0.00246 -0.00387 -0.00560 2.14252 A28 2.12362 -0.00007 0.00944 0.01044 0.01754 2.14116 A29 2.01976 0.00008 -0.00695 -0.00617 -0.01199 2.00777 A30 2.13946 0.00000 -0.00266 -0.00432 -0.00584 2.13362 D1 -1.53186 0.00022 0.01894 0.05899 0.07759 -1.45427 D2 0.49540 0.00008 0.02504 0.06038 0.08539 0.58078 D3 2.61022 0.00013 0.02747 0.06085 0.08800 2.69822 D4 0.47579 0.00016 0.02018 0.05791 0.07828 0.55408 D5 2.50305 0.00002 0.02628 0.05931 0.08608 2.58913 D6 -1.66532 0.00007 0.02871 0.05978 0.08870 -1.57662 D7 2.61725 0.00019 0.02285 0.05759 0.08031 2.69757 D8 -1.63868 0.00005 0.02895 0.05898 0.08811 -1.55056 D9 0.47614 0.00010 0.03138 0.05945 0.09073 0.56687 D10 0.27103 -0.00010 -0.06593 -0.09219 -0.15808 0.11295 D11 2.27895 -0.00013 -0.06504 -0.09287 -0.15732 2.12163 D12 -1.89679 -0.00016 -0.05988 -0.09112 -0.15070 -2.04749 D13 -1.73472 0.00003 -0.07070 -0.09139 -0.16256 -1.89728 D14 0.27321 0.00000 -0.06981 -0.09207 -0.16181 0.11140 D15 2.38066 -0.00004 -0.06465 -0.09032 -0.15519 2.22547 D16 2.40123 -0.00005 -0.07023 -0.09053 -0.16090 2.24033 D17 -1.87403 -0.00008 -0.06934 -0.09121 -0.16014 -2.03417 D18 0.23342 -0.00012 -0.06419 -0.08946 -0.15352 0.07990 D19 1.17557 -0.00004 0.02532 0.00370 0.02923 1.20480 D20 -3.07253 0.00001 0.02161 0.00311 0.02504 -3.04749 D21 -0.93095 0.00014 0.01623 0.00208 0.01888 -0.91207 D22 -0.96395 -0.00019 0.03532 0.00547 0.04088 -0.92307 D23 1.07114 -0.00014 0.03161 0.00488 0.03669 1.10782 D24 -3.07047 -0.00001 0.02623 0.00385 0.03053 -3.03994 D25 -2.98797 0.00000 0.02640 0.00449 0.03068 -2.95729 D26 -0.95288 0.00005 0.02269 0.00390 0.02649 -0.92640 D27 1.18870 0.00017 0.01731 0.00287 0.02033 1.20903 D28 0.69204 -0.00021 -0.03229 -0.03406 -0.06666 0.62538 D29 -2.43568 -0.00014 -0.04315 -0.03600 -0.07939 -2.51508 D30 -1.42008 -0.00005 -0.04182 -0.03739 -0.07918 -1.49926 D31 1.73537 0.00002 -0.05268 -0.03933 -0.09191 1.64346 D32 2.82031 0.00000 -0.03993 -0.03434 -0.07439 2.74592 D33 -0.30741 0.00007 -0.05078 -0.03629 -0.08712 -0.39453 D34 -0.53738 0.00021 0.05190 0.06199 0.11436 -0.42303 D35 2.63171 0.00010 0.05999 0.06428 0.12444 2.75615 D36 -2.69642 0.00008 0.05770 0.06071 0.11906 -2.57735 D37 0.47268 -0.00003 0.06579 0.06300 0.12915 0.60183 D38 1.58205 0.00021 0.05696 0.06488 0.12182 1.70387 D39 -1.53205 0.00009 0.06505 0.06717 0.13191 -1.40014 D40 0.05001 -0.00007 -0.00090 0.00207 0.00102 0.05102 D41 -3.12099 0.00006 -0.00958 -0.00039 -0.00985 -3.13084 D42 -3.10636 -0.00014 0.01065 0.00416 0.01458 -3.09178 D43 0.00583 -0.00002 0.00197 0.00170 0.00371 0.00955 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.293131 0.001800 NO RMS Displacement 0.071985 0.001200 NO Predicted change in Energy=-1.332516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753492 -1.253764 0.023457 2 1 0 -1.254698 -1.840896 -0.771946 3 1 0 -0.886534 -1.829362 0.961993 4 6 0 0.745329 -1.174686 -0.307499 5 1 0 1.246189 -2.094664 0.053768 6 1 0 0.874423 -1.147075 -1.408761 7 6 0 1.433392 0.054401 0.302466 8 1 0 1.485910 -0.042778 1.407044 9 1 0 2.481171 0.102946 -0.052304 10 6 0 -1.474205 0.102489 0.165824 11 1 0 -2.376452 0.100061 -0.476400 12 1 0 -1.843445 0.207611 1.207598 13 6 0 0.692354 1.303519 -0.054637 14 6 0 -0.639310 1.307525 -0.143172 15 1 0 1.296183 2.188704 -0.234617 16 1 0 -1.201106 2.201027 -0.410918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108421 0.000000 3 H 1.108992 1.772632 0.000000 4 C 1.536961 2.158623 2.168683 0.000000 5 H 2.169506 2.645872 2.333188 1.108031 0.000000 6 H 2.170884 2.328106 3.031000 1.109146 1.781888 7 C 2.563514 3.460106 3.060326 1.534973 2.171491 8 H 2.897538 3.936008 3.003072 2.183880 2.469627 9 H 3.508482 4.272367 4.012984 2.170395 2.523078 10 C 1.542439 2.168949 2.170551 2.604140 3.498654 11 H 2.171797 2.261193 2.830461 3.376245 4.268656 12 H 2.173891 2.908882 2.263904 3.302728 4.022142 13 C 2.938752 3.767345 3.652583 2.491635 3.444725 14 C 2.569242 3.269038 3.335051 2.847034 3.894712 15 H 4.014768 4.799312 4.726625 3.408980 4.293356 16 H 3.510644 4.058368 4.269412 3.898044 4.965697 6 7 8 9 10 6 H 0.000000 7 C 2.164321 0.000000 8 H 3.085798 1.110088 0.000000 9 H 2.446256 1.107275 1.772421 0.000000 10 C 3.091405 2.911203 3.213100 3.961386 0.000000 11 H 3.604558 3.888911 4.299490 4.876102 1.107478 12 H 4.008405 3.402998 3.344709 4.505619 1.110261 13 C 2.805746 1.495646 2.139803 2.154355 2.486977 14 C 3.149312 2.462724 2.956865 3.346142 1.498212 15 H 3.561449 2.205116 2.776789 2.405789 3.491088 16 H 4.063656 3.472392 3.944579 4.253200 2.193417 11 12 13 14 15 11 H 0.000000 12 H 1.769608 0.000000 13 C 3.323216 3.037190 0.000000 14 C 2.141652 2.117623 1.334610 0.000000 15 H 4.231919 3.982709 1.086534 2.128608 0.000000 16 H 2.408274 2.646866 2.125476 1.088875 2.503535 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 -0.975990 -1.083998 0.031699 2 1 0 -1.581670 -1.572183 -0.757873 3 1 0 -1.215399 -1.613938 0.976003 4 6 0 0.509685 -1.296966 -0.299457 5 1 0 0.825526 -2.292189 0.071367 6 1 0 0.639950 -1.305712 -1.400893 7 6 0 1.421491 -0.216438 0.298214 8 1 0 1.456145 -0.310739 1.403746 9 1 0 2.458595 -0.373172 -0.056621 10 6 0 -1.423211 0.386601 0.159948 11 1 0 -2.310208 0.550654 -0.482572 12 1 0 -1.763827 0.571035 1.200450 13 6 0 0.933006 1.147877 -0.071897 14 6 0 -0.373346 1.406122 -0.160991 15 1 0 1.694995 1.899075 -0.260656 16 1 0 -0.753920 2.387981 -0.438054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6496035 4.5552005 2.5389443 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 146.2923317075 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.001509 -0.001408 -0.022800 Ang= 2.62 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) = -0.240387178073E-02 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034427 -0.000769725 0.000819691 2 1 0.000013001 -0.000352726 0.001032164 3 1 -0.000058839 0.000765747 -0.000953861 4 6 -0.000967289 -0.000860077 0.000245373 5 1 -0.000136810 0.000556715 -0.001626234 6 1 0.000191725 -0.000286039 0.000849580 7 6 0.002669978 -0.001590167 0.000206756 8 1 -0.000346029 0.000017143 -0.000183724 9 1 0.000315090 0.000230754 0.000553075 10 6 0.000509273 -0.001078444 -0.001551941 11 1 -0.000506035 0.000204340 -0.000163836 12 1 -0.000600956 -0.000037272 0.000566711 13 6 0.001422338 0.001994901 0.000080532 14 6 -0.002733934 0.001653655 0.000742360 15 1 -0.000208568 -0.000191880 -0.000451181 16 1 0.000402627 -0.000256923 -0.000165467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733934 RMS 0.000935021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497356 RMS 0.000520243 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 5 6 DE= -2.67D-04 DEPred=-1.33D-04 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 1.3294D+00 1.9653D+00 Trust test= 2.00D+00 RLast= 6.55D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.01902 0.00013 0.01094 0.01263 0.01848 Eigenvalues --- 0.02748 0.02838 0.03284 0.03910 0.04713 Eigenvalues --- 0.04817 0.05453 0.05806 0.07768 0.08379 Eigenvalues --- 0.08746 0.09088 0.09770 0.09972 0.11872 Eigenvalues --- 0.12334 0.15500 0.16009 0.18710 0.20014 Eigenvalues --- 0.20799 0.21910 0.25898 0.26402 0.27636 Eigenvalues --- 0.27889 0.28329 0.29441 0.31028 0.31421 Eigenvalues --- 0.31551 0.31876 0.34083 0.35662 0.36523 Eigenvalues --- 0.41753 0.58348 Use linear search instead of GDIIS. RFO step: Lambda=-1.92982654D-02 EMin=-1.90182875D-02 I= 1 Eig= -1.90D-02 Dot1= 1.39D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.39D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.73D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05378894 RMS(Int)= 0.00230732 Iteration 2 RMS(Cart)= 0.00256576 RMS(Int)= 0.00061328 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00061327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09461 -0.00056 0.00000 -0.04288 -0.04288 2.05173 R2 2.09569 -0.00120 0.00000 -0.03983 -0.03983 2.05586 R3 2.90444 0.00047 0.00000 -0.00001 -0.00073 2.90370 R4 2.91479 0.00039 0.00000 0.01104 0.01081 2.92560 R5 2.09388 -0.00105 0.00000 -0.05857 -0.05857 2.03531 R6 2.09598 -0.00083 0.00000 -0.02180 -0.02180 2.07418 R7 2.90068 0.00126 0.00000 0.04613 0.04562 2.94629 R8 2.09776 -0.00020 0.00000 -0.00462 -0.00462 2.09314 R9 2.09245 0.00013 0.00000 -0.03804 -0.03804 2.05441 R10 2.82636 0.00237 0.00000 0.06753 0.06781 2.89418 R11 2.09283 0.00051 0.00000 -0.01076 -0.01076 2.08207 R12 2.09809 0.00073 0.00000 0.02446 0.02446 2.12254 R13 2.83121 0.00097 0.00000 0.03183 0.03236 2.86357 R14 2.52205 0.00250 0.00000 0.03451 0.03528 2.55733 R15 2.05325 -0.00020 0.00000 -0.02564 -0.02564 2.02761 R16 2.05768 -0.00038 0.00000 -0.02923 -0.02923 2.02844 A1 1.85264 -0.00020 0.00000 -0.03857 -0.03882 1.81382 A2 1.88987 0.00000 0.00000 0.00590 0.00641 1.89628 A3 1.89728 -0.00014 0.00000 -0.00044 0.00005 1.89733 A4 1.90279 0.00008 0.00000 0.03010 0.03067 1.93346 A5 1.89886 -0.00010 0.00000 0.00606 0.00653 1.90539 A6 2.01562 0.00031 0.00000 -0.00652 -0.00840 2.00722 A7 1.90486 0.00014 0.00000 0.02066 0.02135 1.92621 A8 1.90560 -0.00007 0.00000 0.02427 0.02437 1.92997 A9 1.97443 0.00035 0.00000 -0.00957 -0.01137 1.96306 A10 1.86689 -0.00042 0.00000 -0.08585 -0.08583 1.78106 A11 1.90990 -0.00010 0.00000 0.02022 0.02059 1.93049 A12 1.89911 0.00006 0.00000 0.02542 0.02584 1.92495 A13 1.92465 -0.00016 0.00000 -0.02234 -0.02257 1.90208 A14 1.90917 0.00058 0.00000 0.06282 0.06316 1.97234 A15 1.93025 -0.00033 0.00000 -0.03689 -0.03715 1.89310 A16 1.85238 -0.00014 0.00000 -0.01367 -0.01343 1.83895 A17 1.91148 0.00000 0.00000 0.01106 0.00996 1.92144 A18 1.93449 0.00006 0.00000 0.00006 0.00075 1.93524 A19 1.90203 0.00015 0.00000 0.03266 0.03200 1.93403 A20 1.90208 -0.00021 0.00000 -0.03822 -0.03760 1.86448 A21 2.01286 0.00038 0.00000 0.01634 0.01538 2.02825 A22 1.84772 -0.00013 0.00000 -0.02999 -0.02970 1.81802 A23 1.91363 -0.00016 0.00000 0.00918 0.00843 1.92206 A24 1.87831 -0.00008 0.00000 0.00480 0.00500 1.88331 A25 2.10914 -0.00015 0.00000 0.00642 0.00612 2.11526 A26 2.03153 0.00023 0.00000 0.00309 0.00192 2.03345 A27 2.14252 -0.00009 0.00000 -0.00959 -0.01077 2.13175 A28 2.14116 -0.00035 0.00000 -0.01509 -0.01585 2.12530 A29 2.00777 0.00042 0.00000 0.03368 0.03163 2.03940 A30 2.13362 -0.00006 0.00000 -0.01514 -0.01701 2.11661 D1 -1.45427 0.00059 0.00000 0.14829 0.14813 -1.30614 D2 0.58078 0.00013 0.00000 0.07064 0.07061 0.65139 D3 2.69822 0.00038 0.00000 0.11396 0.11380 2.81202 D4 0.55408 0.00040 0.00000 0.12172 0.12177 0.67585 D5 2.58913 -0.00007 0.00000 0.04408 0.04425 2.63338 D6 -1.57662 0.00019 0.00000 0.08739 0.08744 -1.48918 D7 2.69757 0.00055 0.00000 0.14881 0.14895 2.84651 D8 -1.55056 0.00009 0.00000 0.07116 0.07142 -1.47914 D9 0.56687 0.00034 0.00000 0.11448 0.11462 0.68149 D10 0.11295 -0.00016 0.00000 -0.04227 -0.04191 0.07104 D11 2.12163 -0.00034 0.00000 -0.08090 -0.08083 2.04079 D12 -2.04749 -0.00034 0.00000 -0.09249 -0.09253 -2.14002 D13 -1.89728 0.00021 0.00000 0.00037 0.00045 -1.89683 D14 0.11140 0.00002 0.00000 -0.03825 -0.03847 0.07293 D15 2.22547 0.00003 0.00000 -0.04984 -0.05017 2.17530 D16 2.24033 -0.00004 0.00000 -0.03943 -0.03932 2.20101 D17 -2.03417 -0.00023 0.00000 -0.07806 -0.07825 -2.11243 D18 0.07990 -0.00022 0.00000 -0.08964 -0.08995 -0.01005 D19 1.20480 -0.00014 0.00000 -0.09445 -0.09389 1.11091 D20 -3.04749 -0.00006 0.00000 -0.08702 -0.08672 -3.13421 D21 -0.91207 0.00019 0.00000 -0.06914 -0.06893 -0.98100 D22 -0.92307 -0.00048 0.00000 -0.12905 -0.12868 -1.05175 D23 1.10782 -0.00040 0.00000 -0.12162 -0.12150 0.98632 D24 -3.03994 -0.00016 0.00000 -0.10374 -0.10371 3.13953 D25 -2.95729 0.00005 0.00000 -0.05183 -0.05157 -3.00887 D26 -0.92640 0.00013 0.00000 -0.04440 -0.04440 -0.97080 D27 1.20903 0.00037 0.00000 -0.02652 -0.02661 1.18242 D28 0.62538 -0.00039 0.00000 0.01821 0.01800 0.64338 D29 -2.51508 -0.00018 0.00000 0.09476 0.09450 -2.42058 D30 -1.49926 0.00003 0.00000 0.06276 0.06288 -1.43638 D31 1.64346 0.00023 0.00000 0.13932 0.13938 1.78284 D32 2.74592 0.00017 0.00000 0.07273 0.07283 2.81876 D33 -0.39453 0.00037 0.00000 0.14928 0.14933 -0.24521 D34 -0.42303 0.00038 0.00000 0.04725 0.04736 -0.37567 D35 2.75615 0.00005 0.00000 -0.05419 -0.05515 2.70100 D36 -2.57735 0.00003 0.00000 -0.01569 -0.01534 -2.59269 D37 0.60183 -0.00030 0.00000 -0.11713 -0.11784 0.48398 D38 1.70387 0.00031 0.00000 0.01239 0.01270 1.71657 D39 -1.40014 -0.00002 0.00000 -0.08906 -0.08981 -1.48994 D40 0.05102 -0.00017 0.00000 -0.01899 -0.01888 0.03214 D41 -3.13084 0.00019 0.00000 0.09071 0.08916 -3.04168 D42 -3.09178 -0.00039 0.00000 -0.10052 -0.09972 3.09169 D43 0.00955 -0.00002 0.00000 0.00919 0.00832 0.01787 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.295752 0.001800 NO RMS Displacement 0.053779 0.001200 NO Predicted change in Energy=-4.804195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744024 -1.258135 0.053610 2 1 0 -1.257170 -1.880773 -0.672898 3 1 0 -0.862926 -1.797366 0.990971 4 6 0 0.738929 -1.166374 -0.338169 5 1 0 1.246417 -2.086722 -0.102737 6 1 0 0.847406 -1.117590 -1.429314 7 6 0 1.458500 0.043895 0.331381 8 1 0 1.455072 -0.097703 1.429931 9 1 0 2.506862 0.121300 0.054200 10 6 0 -1.480259 0.100229 0.151599 11 1 0 -2.386997 0.100092 -0.474306 12 1 0 -1.870933 0.183325 1.201385 13 6 0 0.700710 1.322942 -0.036561 14 6 0 -0.648923 1.334277 -0.135183 15 1 0 1.298152 2.179879 -0.281455 16 1 0 -1.175109 2.203786 -0.480555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085730 0.000000 3 H 1.087913 1.711971 0.000000 4 C 1.536574 2.146350 2.175018 0.000000 5 H 2.161679 2.575936 2.393586 1.077039 0.000000 6 H 2.179785 2.363018 3.040577 1.097608 1.690630 7 C 2.573626 3.476749 3.035510 1.559112 2.184712 8 H 2.841986 3.867491 2.907690 2.186572 2.519684 9 H 3.531444 4.324916 3.989272 2.222081 2.547295 10 C 1.548160 2.157298 2.164836 2.601720 3.504598 11 H 2.196096 2.289055 2.840805 3.375483 4.256985 12 H 2.159889 2.854846 2.232373 3.317121 4.070838 13 C 2.959282 3.808150 3.638283 2.507812 3.453692 14 C 2.601017 3.315968 3.334847 2.867157 3.911087 15 H 4.012816 4.813709 4.701894 3.393133 4.270656 16 H 3.529315 4.089908 4.274583 3.878375 4.941153 6 7 8 9 10 6 H 0.000000 7 C 2.196026 0.000000 8 H 3.095918 1.107643 0.000000 9 H 2.547440 1.087145 1.745526 0.000000 10 C 3.066006 2.944791 3.207722 3.988366 0.000000 11 H 3.585548 3.929394 4.292638 4.922360 1.101786 12 H 4.000291 3.444049 3.345672 4.526033 1.123202 13 C 2.813801 1.531531 2.176670 2.171259 2.507400 14 C 3.150464 2.514756 2.987799 3.386171 1.515334 15 H 3.520519 2.227938 2.853216 2.410683 3.497434 16 H 4.002780 3.501466 3.983047 4.263757 2.217585 11 12 13 14 15 11 H 0.000000 12 H 1.755332 0.000000 13 C 3.349764 3.073205 0.000000 14 C 2.158500 2.145790 1.353279 0.000000 15 H 4.235922 4.028417 1.072963 2.127802 0.000000 16 H 2.427806 2.719441 2.119366 1.073406 2.481378 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 -0.983605 -1.081631 0.057310 2 1 0 -1.615753 -1.592262 -0.662727 3 1 0 -1.205900 -1.578224 0.999400 4 6 0 0.485343 -1.296674 -0.338932 5 1 0 0.795834 -2.299248 -0.097159 6 1 0 0.596960 -1.279288 -1.430712 7 6 0 1.438972 -0.253192 0.318766 8 1 0 1.411342 -0.382776 1.418455 9 1 0 2.479984 -0.392945 0.038325 10 6 0 -1.427510 0.398876 0.145892 11 1 0 -2.317876 0.578582 -0.477715 12 1 0 -1.788740 0.567740 1.195930 13 6 0 0.955889 1.150509 -0.057856 14 6 0 -0.363576 1.435619 -0.153184 15 1 0 1.714239 1.865984 -0.311335 16 1 0 -0.703177 2.391391 -0.504425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5765933 4.4893907 2.5090552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8679751384 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002651 -0.000427 0.006100 Ang= -0.76 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) = 0.153470535054E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003442083 0.013190228 -0.004950498 2 1 -0.005248608 -0.006106729 -0.009209878 3 1 0.001987730 -0.002514319 0.009746106 4 6 0.002909849 0.016200108 0.004536857 5 1 0.006834265 -0.011731856 0.007917471 6 1 -0.001790025 0.006113059 -0.005165937 7 6 -0.025928280 0.007091175 -0.005074846 8 1 -0.001512151 0.001399629 -0.000014506 9 1 0.005202471 -0.001711604 -0.005031011 10 6 0.004926263 0.008365920 0.009910475 11 1 0.000675117 -0.000678989 -0.003392101 12 1 0.001927636 0.002202744 -0.004321602 13 6 -0.013679626 -0.020172749 0.001322044 14 6 0.021672610 -0.019554242 0.000920971 15 1 0.003521518 0.003820759 0.001447060 16 1 -0.004940854 0.004086866 0.001359395 ------------------------------------------------------------------- Cartesian Forces: Max 0.025928280 RMS 0.008698474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020993276 RMS 0.004954821 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 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 -0.87072. Iteration 1 RMS(Cart)= 0.04663461 RMS(Int)= 0.00173336 Iteration 2 RMS(Cart)= 0.00196128 RMS(Int)= 0.00006910 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00006904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05173 0.01215 0.03734 0.00000 0.03734 2.08907 R2 2.05586 0.00943 0.03468 0.00000 0.03468 2.09054 R3 2.90370 -0.00378 0.00064 0.00000 0.00072 2.90443 R4 2.92560 -0.00521 -0.00941 0.00000 -0.00939 2.91621 R5 2.03531 0.01498 0.05099 0.00000 0.05099 2.08630 R6 2.07418 0.00523 0.01899 0.00000 0.01899 2.09316 R7 2.94629 -0.01630 -0.03972 0.00000 -0.03966 2.90663 R8 2.09314 -0.00019 0.00402 0.00000 0.00402 2.09716 R9 2.05441 0.00618 0.03312 0.00000 0.03312 2.08753 R10 2.89418 -0.02099 -0.05905 0.00000 -0.05908 2.83509 R11 2.08207 0.00137 0.00937 0.00000 0.00937 2.09144 R12 2.12254 -0.00455 -0.02129 0.00000 -0.02129 2.10125 R13 2.86357 -0.01403 -0.02817 0.00000 -0.02823 2.83533 R14 2.55733 -0.02093 -0.03072 0.00000 -0.03081 2.52652 R15 2.02761 0.00468 0.02233 0.00000 0.02233 2.04994 R16 2.02844 0.00530 0.02545 0.00000 0.02545 2.05390 A1 1.81382 0.00095 0.03380 0.00000 0.03383 1.84765 A2 1.89628 0.00079 -0.00558 0.00000 -0.00564 1.89065 A3 1.89733 0.00160 -0.00004 0.00000 -0.00010 1.89723 A4 1.93346 -0.00048 -0.02671 0.00000 -0.02677 1.90669 A5 1.90539 0.00058 -0.00568 0.00000 -0.00574 1.89965 A6 2.00722 -0.00299 0.00731 0.00000 0.00752 2.01474 A7 1.92621 0.00018 -0.01859 0.00000 -0.01867 1.90754 A8 1.92997 0.00087 -0.02122 0.00000 -0.02123 1.90874 A9 1.96306 -0.00204 0.00990 0.00000 0.01010 1.97317 A10 1.78106 0.00256 0.07473 0.00000 0.07473 1.85579 A11 1.93049 0.00040 -0.01793 0.00000 -0.01797 1.91252 A12 1.92495 -0.00153 -0.02250 0.00000 -0.02255 1.90240 A13 1.90208 0.00102 0.01966 0.00000 0.01968 1.92176 A14 1.97234 -0.00398 -0.05500 0.00000 -0.05504 1.91730 A15 1.89310 0.00234 0.03235 0.00000 0.03238 1.92548 A16 1.83895 0.00181 0.01169 0.00000 0.01166 1.85062 A17 1.92144 -0.00128 -0.00868 0.00000 -0.00855 1.91289 A18 1.93524 0.00004 -0.00065 0.00000 -0.00073 1.93451 A19 1.93403 -0.00029 -0.02786 0.00000 -0.02779 1.90625 A20 1.86448 0.00293 0.03274 0.00000 0.03267 1.89715 A21 2.02825 -0.00290 -0.01339 0.00000 -0.01329 2.01496 A22 1.81802 0.00056 0.02586 0.00000 0.02583 1.84384 A23 1.92206 0.00117 -0.00734 0.00000 -0.00726 1.91480 A24 1.88331 -0.00106 -0.00435 0.00000 -0.00437 1.87894 A25 2.11526 0.00116 -0.00533 0.00000 -0.00530 2.10996 A26 2.03345 -0.00179 -0.00167 0.00000 -0.00154 2.03191 A27 2.13175 0.00070 0.00938 0.00000 0.00951 2.14126 A28 2.12530 0.00360 0.01380 0.00000 0.01389 2.13919 A29 2.03940 -0.00407 -0.02754 0.00000 -0.02732 2.01208 A30 2.11661 0.00059 0.01481 0.00000 0.01503 2.13165 D1 -1.30614 -0.00216 -0.12898 0.00000 -0.12896 -1.43510 D2 0.65139 0.00150 -0.06148 0.00000 -0.06148 0.58991 D3 2.81202 -0.00133 -0.09909 0.00000 -0.09907 2.71295 D4 0.67585 -0.00083 -0.10603 0.00000 -0.10604 0.56981 D5 2.63338 0.00283 -0.03853 0.00000 -0.03855 2.59483 D6 -1.48918 0.00000 -0.07614 0.00000 -0.07614 -1.56532 D7 2.84651 -0.00278 -0.12969 0.00000 -0.12971 2.71680 D8 -1.47914 0.00088 -0.06219 0.00000 -0.06222 -1.54136 D9 0.68149 -0.00195 -0.09980 0.00000 -0.09982 0.58167 D10 0.07104 -0.00061 0.03649 0.00000 0.03645 0.10749 D11 2.04079 0.00149 0.07038 0.00000 0.07038 2.11117 D12 -2.14002 0.00046 0.08057 0.00000 0.08057 -2.05944 D13 -1.89683 -0.00285 -0.00039 0.00000 -0.00040 -1.89723 D14 0.07293 -0.00075 0.03350 0.00000 0.03352 0.10645 D15 2.17530 -0.00178 0.04368 0.00000 0.04372 2.21902 D16 2.20101 -0.00042 0.03424 0.00000 0.03423 2.23524 D17 -2.11243 0.00167 0.06814 0.00000 0.06816 -2.04427 D18 -0.01005 0.00065 0.07832 0.00000 0.07836 0.06831 D19 1.11091 -0.00035 0.08175 0.00000 0.08169 1.19260 D20 -3.13421 0.00017 0.07551 0.00000 0.07548 -3.05873 D21 -0.98100 -0.00078 0.06002 0.00000 0.06000 -0.92100 D22 -1.05175 0.00060 0.11204 0.00000 0.11200 -0.93975 D23 0.98632 0.00112 0.10580 0.00000 0.10578 1.09210 D24 3.13953 0.00018 0.09030 0.00000 0.09030 -3.05335 D25 -3.00887 -0.00184 0.04491 0.00000 0.04488 -2.96399 D26 -0.97080 -0.00132 0.03866 0.00000 0.03866 -0.93214 D27 1.18242 -0.00227 0.02317 0.00000 0.02318 1.20560 D28 0.64338 0.00227 -0.01568 0.00000 -0.01565 0.62773 D29 -2.42058 0.00122 -0.08228 0.00000 -0.08225 -2.50283 D30 -1.43638 0.00037 -0.05475 0.00000 -0.05477 -1.49115 D31 1.78284 -0.00069 -0.12136 0.00000 -0.12137 1.66147 D32 2.81876 -0.00109 -0.06342 0.00000 -0.06343 2.75533 D33 -0.24521 -0.00215 -0.13002 0.00000 -0.13003 -0.37523 D34 -0.37567 -0.00144 -0.04123 0.00000 -0.04125 -0.41692 D35 2.70100 0.00074 0.04802 0.00000 0.04813 2.74913 D36 -2.59269 0.00034 0.01336 0.00000 0.01332 -2.57938 D37 0.48398 0.00252 0.10261 0.00000 0.10270 0.58668 D38 1.71657 -0.00035 -0.01106 0.00000 -0.01109 1.70547 D39 -1.48994 0.00183 0.07820 0.00000 0.07829 -1.41166 D40 0.03214 0.00136 0.01644 0.00000 0.01643 0.04857 D41 -3.04168 -0.00075 -0.07763 0.00000 -0.07746 -3.11914 D42 3.09169 0.00236 0.08683 0.00000 0.08674 -3.10476 D43 0.01787 0.00025 -0.00724 0.00000 -0.00715 0.01072 Item Value Threshold Converged? Maximum Force 0.020993 0.000450 NO RMS Force 0.004955 0.000300 NO Maximum Displacement 0.257293 0.001800 NO RMS Displacement 0.046802 0.001200 NO Predicted change in Energy=-6.064574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752417 -1.254393 0.027321 2 1 0 -1.255422 -1.846317 -0.759264 3 1 0 -0.883656 -1.825246 0.965793 4 6 0 0.744564 -1.173757 -0.311465 5 1 0 1.246740 -2.094488 0.033416 6 1 0 0.871032 -1.143396 -1.411458 7 6 0 1.436677 0.053141 0.306212 8 1 0 1.481968 -0.049909 1.410260 9 1 0 2.484853 0.105746 -0.038551 10 6 0 -1.475070 0.102271 0.164000 11 1 0 -2.377952 0.100242 -0.476062 12 1 0 -1.847043 0.204551 1.206867 13 6 0 0.693416 1.306090 -0.052234 14 6 0 -0.640529 1.311007 -0.142076 15 1 0 1.296494 2.187857 -0.240728 16 1 0 -1.197948 2.201662 -0.420134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105487 0.000000 3 H 1.106267 1.764787 0.000000 4 C 1.536956 2.157036 2.169546 0.000000 5 H 2.168508 2.636426 2.341027 1.104024 0.000000 6 H 2.172094 2.332651 3.032354 1.107655 1.770139 7 C 2.565065 3.462741 3.057340 1.538123 2.173201 8 H 2.890637 3.927750 2.990911 2.184293 2.476154 9 H 3.512013 4.280144 4.010522 2.177203 2.525695 10 C 1.543193 2.167407 2.169784 2.604053 3.500150 11 H 2.175038 2.264810 2.831849 3.376429 4.267880 12 H 2.172108 2.902024 2.259714 3.304769 4.029152 13 C 2.941570 3.773000 3.650863 2.493884 3.446366 14 C 2.573420 3.275318 3.335051 2.849777 3.897433 15 H 4.014845 4.801637 4.723743 3.407357 4.291400 16 H 3.513264 4.062566 4.270311 3.895974 4.963780 6 7 8 9 10 6 H 0.000000 7 C 2.168420 0.000000 8 H 3.087240 1.109772 0.000000 9 H 2.459603 1.104673 1.768915 0.000000 10 C 3.088356 2.915632 3.212538 3.965101 0.000000 11 H 3.602429 3.894299 4.298807 4.882450 1.106743 12 H 4.007558 3.408361 3.344912 4.508453 1.111934 13 C 2.806959 1.500268 2.144630 2.156446 2.489632 14 C 3.149642 2.469408 2.960885 3.351326 1.500394 15 H 3.556526 2.208124 2.787071 2.405881 3.492140 16 H 4.056207 3.476345 3.949920 4.254585 2.196691 11 12 13 14 15 11 H 0.000000 12 H 1.767766 0.000000 13 C 3.326710 3.041818 0.000000 14 C 2.143860 2.121218 1.336977 0.000000 15 H 4.232620 3.988842 1.084780 2.128535 0.000000 16 H 2.410706 2.656483 2.124772 1.086875 2.500924 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 -0.977273 -1.083592 0.035009 2 1 0 -1.586711 -1.574790 -0.745639 3 1 0 -1.214605 -1.609073 0.979133 4 6 0 0.506413 -1.297207 -0.304520 5 1 0 0.821779 -2.294224 0.049556 6 1 0 0.634272 -1.302656 -1.404757 7 6 0 1.423821 -0.221260 0.300892 8 1 0 1.450436 -0.320290 1.405916 9 1 0 2.461736 -0.375669 -0.044348 10 6 0 -1.423769 0.388458 0.158108 11 1 0 -2.311226 0.554740 -0.481929 12 1 0 -1.766969 0.570943 1.199890 13 6 0 0.936114 1.148167 -0.070074 14 6 0 -0.371887 1.409994 -0.160001 15 1 0 1.697915 1.894818 -0.267348 16 1 0 -0.747141 2.388839 -0.446958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6398583 4.5464268 2.5347092 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 146.2334756194 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000051 0.000860 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002326 0.000376 -0.005240 Ang= 0.66 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) = -0.249366243924E-02 A.U. after 8 cycles NFock= 7 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471833 0.001015886 0.000145897 2 1 -0.000608146 -0.001011721 -0.000307855 3 1 0.000189385 0.000318225 0.000382634 4 6 -0.000376316 0.001373375 0.000633363 5 1 0.000656809 -0.000864782 -0.000271904 6 1 -0.000046513 0.000515032 0.000096586 7 6 -0.001151752 -0.000382857 -0.000465347 8 1 -0.000505480 0.000206342 -0.000181762 9 1 0.000861848 -0.000074788 -0.000186752 10 6 0.001146724 0.000175587 -0.000072341 11 1 -0.000335770 0.000084678 -0.000581792 12 1 -0.000269714 0.000243314 -0.000086351 13 6 -0.000499914 -0.001061473 0.000254624 14 6 0.000488925 -0.001102217 0.000699197 15 1 0.000253395 0.000302288 -0.000162012 16 1 -0.000275315 0.000263110 0.000103815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373375 RMS 0.000567915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159887 RMS 0.000312154 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 Update second derivatives using D2CorX and points 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00782 0.01254 0.01468 0.01851 Eigenvalues --- 0.02771 0.02936 0.03589 0.04494 0.04714 Eigenvalues --- 0.04924 0.05536 0.05854 0.07809 0.08412 Eigenvalues --- 0.08776 0.09138 0.09921 0.10048 0.11881 Eigenvalues --- 0.12576 0.15950 0.16014 0.19751 0.20279 Eigenvalues --- 0.21822 0.25321 0.26256 0.27252 0.27714 Eigenvalues --- 0.28205 0.28380 0.30788 0.31041 0.31516 Eigenvalues --- 0.31862 0.32917 0.35268 0.35681 0.37424 Eigenvalues --- 0.43129 0.67262 RFO step: Lambda=-5.47199081D-04 EMin= 1.29263451D-04 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.09223465 RMS(Int)= 0.00489726 Iteration 2 RMS(Cart)= 0.00586014 RMS(Int)= 0.00116633 Iteration 3 RMS(Cart)= 0.00001673 RMS(Int)= 0.00116620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08907 0.00104 0.00000 0.00035 0.00035 2.08942 R2 2.09054 0.00014 0.00000 -0.00234 -0.00234 2.08820 R3 2.90443 -0.00015 0.00000 -0.00247 -0.00284 2.90158 R4 2.91621 -0.00039 0.00000 -0.00224 -0.00318 2.91303 R5 2.08630 0.00094 0.00000 -0.00036 -0.00035 2.08595 R6 2.09316 -0.00009 0.00000 -0.00260 -0.00260 2.09056 R7 2.90663 -0.00116 0.00000 -0.00053 0.00005 2.90668 R8 2.09716 -0.00022 0.00000 -0.00096 -0.00096 2.09620 R9 2.08753 0.00087 0.00000 0.00262 0.00263 2.09015 R10 2.83509 -0.00089 0.00000 0.00248 0.00337 2.83846 R11 2.09144 0.00061 0.00000 0.00326 0.00326 2.09470 R12 2.10125 0.00003 0.00000 0.00152 0.00152 2.10277 R13 2.83533 -0.00105 0.00000 -0.00163 -0.00210 2.83323 R14 2.52652 -0.00066 0.00000 0.00123 0.00160 2.52812 R15 2.04994 0.00041 0.00000 0.00182 0.00182 2.05175 R16 2.05390 0.00033 0.00000 0.00200 0.00200 2.05589 A1 1.84765 -0.00006 0.00000 -0.00120 -0.00194 1.84571 A2 1.89065 0.00011 0.00000 -0.00072 0.00086 1.89151 A3 1.89723 0.00011 0.00000 -0.00100 0.00063 1.89786 A4 1.90669 0.00003 0.00000 -0.00113 0.00032 1.90701 A5 1.89965 -0.00001 0.00000 0.00290 0.00431 1.90395 A6 2.01474 -0.00017 0.00000 0.00094 -0.00408 2.01066 A7 1.90754 0.00014 0.00000 -0.00258 -0.00147 1.90607 A8 1.90874 0.00006 0.00000 0.00172 0.00231 1.91105 A9 1.97317 0.00003 0.00000 0.00173 -0.00110 1.97206 A10 1.85579 -0.00003 0.00000 -0.00060 -0.00102 1.85477 A11 1.91252 -0.00003 0.00000 -0.00254 -0.00156 1.91096 A12 1.90240 -0.00016 0.00000 0.00215 0.00286 1.90526 A13 1.92176 -0.00001 0.00000 0.00007 0.00033 1.92209 A14 1.91730 -0.00005 0.00000 -0.00214 -0.00163 1.91568 A15 1.92548 0.00007 0.00000 0.01231 0.01095 1.93643 A16 1.85062 0.00013 0.00000 -0.00137 -0.00157 1.84905 A17 1.91289 -0.00020 0.00000 -0.00266 -0.00254 1.91035 A18 1.93451 0.00006 0.00000 -0.00684 -0.00616 1.92835 A19 1.90625 0.00007 0.00000 0.00087 0.00262 1.90887 A20 1.89715 0.00022 0.00000 -0.00064 0.00061 1.89775 A21 2.01496 -0.00006 0.00000 0.01134 0.00606 2.02102 A22 1.84384 -0.00003 0.00000 -0.00113 -0.00180 1.84204 A23 1.91480 0.00001 0.00000 -0.00912 -0.00753 1.90727 A24 1.87894 -0.00020 0.00000 -0.00231 -0.00063 1.87832 A25 2.10996 0.00004 0.00000 0.01705 0.01492 2.12488 A26 2.03191 -0.00004 0.00000 -0.00819 -0.00716 2.02475 A27 2.14126 0.00000 0.00000 -0.00873 -0.00770 2.13355 A28 2.13919 0.00016 0.00000 0.01831 0.01485 2.15405 A29 2.01208 -0.00020 0.00000 -0.01018 -0.00846 2.00361 A30 2.13165 0.00004 0.00000 -0.00825 -0.00653 2.12512 D1 -1.43510 0.00023 -0.00001 0.11412 0.11361 -1.32149 D2 0.58991 0.00030 0.00000 0.11292 0.11285 0.70277 D3 2.71295 0.00016 -0.00001 0.11808 0.11742 2.83037 D4 0.56981 0.00024 -0.00001 0.11171 0.11195 0.68176 D5 2.59483 0.00031 0.00000 0.11051 0.11119 2.70602 D6 -1.56532 0.00016 0.00000 0.11567 0.11576 -1.44956 D7 2.71680 0.00012 -0.00001 0.11534 0.11494 2.83175 D8 -1.54136 0.00019 0.00000 0.11414 0.11418 -1.42718 D9 0.58167 0.00005 -0.00001 0.11929 0.11875 0.70042 D10 0.10749 -0.00022 0.00000 -0.20612 -0.20614 -0.09865 D11 2.11117 -0.00010 0.00000 -0.20734 -0.20654 1.90463 D12 -2.05944 -0.00024 0.00000 -0.20310 -0.20274 -2.26218 D13 -1.89723 -0.00020 0.00000 -0.20571 -0.20647 -2.10370 D14 0.10645 -0.00008 0.00000 -0.20692 -0.20688 -0.10043 D15 2.21902 -0.00022 0.00000 -0.20269 -0.20307 2.01595 D16 2.23524 -0.00011 0.00000 -0.20719 -0.20736 2.02788 D17 -2.04427 0.00001 0.00000 -0.20841 -0.20777 -2.25203 D18 0.06831 -0.00013 0.00000 -0.20417 -0.20396 -0.13565 D19 1.19260 -0.00016 0.00000 0.03422 0.03448 1.22708 D20 -3.05873 -0.00004 0.00000 0.03134 0.03181 -3.02692 D21 -0.92100 0.00004 0.00000 0.02949 0.03025 -0.89075 D22 -0.93975 -0.00033 0.00001 0.03820 0.03825 -0.90150 D23 1.09210 -0.00021 0.00001 0.03532 0.03559 1.12769 D24 -3.05335 -0.00013 0.00001 0.03347 0.03403 -3.01932 D25 -2.96399 -0.00018 0.00000 0.03912 0.03873 -2.92526 D26 -0.93214 -0.00006 0.00000 0.03624 0.03607 -0.89607 D27 1.20560 0.00002 0.00000 0.03439 0.03451 1.24010 D28 0.62773 -0.00002 0.00000 -0.08958 -0.08989 0.53784 D29 -2.50283 0.00002 0.00000 -0.10247 -0.10274 -2.60557 D30 -1.49115 0.00007 0.00000 -0.09585 -0.09572 -1.58687 D31 1.66147 0.00011 -0.00001 -0.10874 -0.10857 1.55291 D32 2.75533 0.00000 0.00000 -0.08853 -0.08869 2.66664 D33 -0.37523 0.00004 -0.00001 -0.10142 -0.10154 -0.47678 D34 -0.41692 0.00013 0.00000 0.15723 0.15764 -0.25928 D35 2.74913 0.00012 0.00000 0.16308 0.16324 2.91237 D36 -2.57938 0.00008 0.00000 0.15496 0.15574 -2.42364 D37 0.58668 0.00007 0.00001 0.16081 0.16133 0.74801 D38 1.70547 0.00022 0.00000 0.16222 0.16202 1.86749 D39 -1.41166 0.00021 0.00000 0.16806 0.16761 -1.24405 D40 0.04857 0.00004 0.00000 -0.00380 -0.00395 0.04462 D41 -3.11914 0.00005 0.00000 -0.01003 -0.00992 -3.12906 D42 -3.10476 0.00000 0.00001 0.00994 0.00972 -3.09504 D43 0.01072 0.00000 0.00000 0.00370 0.00375 0.01446 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.355575 0.001800 NO RMS Displacement 0.092899 0.001200 NO Predicted change in Energy=-4.471494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746708 -1.251292 0.082776 2 1 0 -1.265593 -1.935072 -0.614156 3 1 0 -0.828391 -1.720534 1.079884 4 6 0 0.732381 -1.177635 -0.322788 5 1 0 1.243412 -2.101958 -0.001957 6 1 0 0.811651 -1.146513 -1.425782 7 6 0 1.457902 0.042161 0.270188 8 1 0 1.583742 -0.083614 1.365089 9 1 0 2.479929 0.108813 -0.147415 10 6 0 -1.491075 0.098495 0.098332 11 1 0 -2.295427 0.083569 -0.664225 12 1 0 -2.009676 0.209361 1.076571 13 6 0 0.694622 1.306497 -0.003694 14 6 0 -0.639381 1.315624 -0.104316 15 1 0 1.289923 2.207941 -0.112549 16 1 0 -1.191604 2.229217 -0.314064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105672 0.000000 3 H 1.105027 1.762652 0.000000 4 C 1.535451 2.156503 2.167542 0.000000 5 H 2.165962 2.588000 2.368171 1.103838 0.000000 6 H 2.171453 2.365481 3.049197 1.106277 1.768211 7 C 2.562898 3.479789 2.998306 1.538149 2.171938 8 H 2.904960 3.932431 2.929033 2.184176 2.461372 9 H 3.509139 4.292347 3.974639 2.177069 2.537251 10 C 1.541509 2.166535 2.170591 2.598001 3.511335 11 H 2.176785 2.266710 2.906698 3.297701 4.211710 12 H 2.171686 2.830337 2.262728 3.376513 4.133763 13 C 2.937208 3.837040 3.557616 2.504828 3.452353 14 C 2.575961 3.349492 3.264400 2.854085 3.903236 15 H 4.018994 4.893550 4.619748 3.437613 4.311569 16 H 3.531197 4.175743 4.204230 3.912599 4.978532 6 7 8 9 10 6 H 0.000000 7 C 2.169539 0.000000 8 H 3.084614 1.109263 0.000000 9 H 2.448105 1.106062 1.768572 0.000000 10 C 3.029111 2.954517 3.330516 3.978614 0.000000 11 H 3.427390 3.868115 4.381098 4.803306 1.108466 12 H 4.007499 3.564029 3.616867 4.654546 1.112740 13 C 2.837832 1.502050 2.143948 2.154628 2.499390 14 C 3.148633 2.482047 3.009866 3.344898 1.499283 15 H 3.633964 2.205745 2.742439 2.413228 3.496882 16 H 4.079767 3.484888 3.983879 4.243116 2.190828 11 12 13 14 15 11 H 0.000000 12 H 1.768572 0.000000 13 C 3.297309 3.111898 0.000000 14 C 2.138678 2.120382 1.337824 0.000000 15 H 4.203813 4.036792 1.085741 2.125680 0.000000 16 H 2.438205 2.585136 2.122637 1.087932 2.489786 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 -0.898259 -1.139970 0.100978 2 1 0 -1.505086 -1.763662 -0.581136 3 1 0 -1.034128 -1.576320 1.107071 4 6 0 0.575605 -1.265514 -0.310813 5 1 0 0.964835 -2.242066 0.025793 6 1 0 0.651899 -1.265171 -1.414456 7 6 0 1.455953 -0.139001 0.256513 8 1 0 1.570780 -0.259839 1.353179 9 1 0 2.475617 -0.212652 -0.165666 10 6 0 -1.461998 0.294740 0.093401 11 1 0 -2.265906 0.369860 -0.666063 12 1 0 -1.956318 0.489644 1.071077 13 6 0 0.860766 1.208114 -0.038764 14 6 0 -0.461446 1.387684 -0.135116 15 1 0 1.566850 2.022926 -0.166670 16 1 0 -0.892269 2.360962 -0.360320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6448277 4.5295133 2.5130751 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 146.1142515503 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.002287 -0.002209 -0.031918 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319153571633E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 0.000397057 0.001086249 -0.000097004 2 1 -0.000727893 -0.001115847 -0.000115970 3 1 0.000415194 0.000343659 0.001145706 4 6 0.000098564 0.001964684 0.000698632 5 1 0.000791353 -0.001152057 -0.000245481 6 1 -0.000170644 0.000769616 -0.000532633 7 6 -0.002197866 0.000644009 -0.001000863 8 1 -0.000643170 0.000248119 0.000078805 9 1 0.000396512 -0.000129291 -0.000138068 10 6 0.000263997 0.000348068 -0.000280402 11 1 0.000229906 0.000027586 -0.000521400 12 1 -0.000260797 -0.000136655 -0.000507064 13 6 -0.001371273 -0.002168590 0.000537201 14 6 0.002609255 -0.001000579 0.001611824 15 1 0.000333596 0.000064308 -0.000464015 16 1 -0.000163792 0.000206721 -0.000169269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609255 RMS 0.000884867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653479 RMS 0.000534722 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.98D-04 DEPred=-4.47D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 2.2358D+00 2.5543D+00 Trust test= 1.56D+00 RLast= 8.51D-01 DXMaxT set to 2.24D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00050 0.00591 0.01235 0.01372 0.01844 Eigenvalues --- 0.02766 0.02905 0.03602 0.04381 0.04697 Eigenvalues --- 0.04888 0.05502 0.05796 0.07805 0.08382 Eigenvalues --- 0.08743 0.09237 0.09836 0.10021 0.11925 Eigenvalues --- 0.12560 0.15921 0.16005 0.19782 0.20122 Eigenvalues --- 0.21738 0.25205 0.26321 0.26850 0.27688 Eigenvalues --- 0.27858 0.28220 0.30326 0.31005 0.31452 Eigenvalues --- 0.31529 0.32090 0.34896 0.35674 0.36922 Eigenvalues --- 0.42646 0.64576 Use linear search instead of GDIIS. RFO step: Lambda=-1.44757955D-03 EMin=-4.96635124D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09610860 RMS(Int)= 0.01576604 Iteration 2 RMS(Cart)= 0.01591418 RMS(Int)= 0.00172619 Iteration 3 RMS(Cart)= 0.00019845 RMS(Int)= 0.00171707 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00171707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08942 0.00110 0.00000 0.00495 0.00495 2.09437 R2 2.08820 0.00086 0.00000 0.00126 0.00126 2.08946 R3 2.90158 -0.00017 0.00000 -0.00228 -0.00309 2.89849 R4 2.91303 -0.00055 0.00000 -0.00510 -0.00670 2.90633 R5 2.08595 0.00126 0.00000 0.00444 0.00444 2.09039 R6 2.09056 0.00054 0.00000 0.00065 0.00065 2.09121 R7 2.90668 -0.00177 0.00000 -0.00642 -0.00559 2.90109 R8 2.09620 -0.00002 0.00000 -0.00090 -0.00090 2.09531 R9 2.09015 0.00041 0.00000 0.00214 0.00214 2.09229 R10 2.83846 -0.00265 0.00000 -0.00596 -0.00438 2.83409 R11 2.09470 0.00019 0.00000 0.00406 0.00406 2.09876 R12 2.10277 -0.00034 0.00000 0.00178 0.00178 2.10456 R13 2.83323 -0.00071 0.00000 -0.00023 -0.00090 2.83233 R14 2.52812 -0.00248 0.00000 -0.00233 -0.00153 2.52659 R15 2.05175 0.00028 0.00000 0.00135 0.00135 2.05311 R16 2.05589 0.00029 0.00000 0.00118 0.00118 2.05707 A1 1.84571 -0.00003 0.00000 -0.00161 -0.00278 1.84293 A2 1.89151 0.00015 0.00000 0.00522 0.00781 1.89932 A3 1.89786 0.00019 0.00000 0.00219 0.00465 1.90250 A4 1.90701 0.00017 0.00000 0.00522 0.00722 1.91423 A5 1.90395 0.00005 0.00000 0.00707 0.00920 1.91316 A6 2.01066 -0.00050 0.00000 -0.01699 -0.02453 1.98613 A7 1.90607 0.00013 0.00000 0.00787 0.00957 1.91564 A8 1.91105 0.00012 0.00000 0.00251 0.00342 1.91447 A9 1.97206 -0.00016 0.00000 -0.00951 -0.01387 1.95819 A10 1.85477 0.00001 0.00000 -0.00417 -0.00486 1.84991 A11 1.91096 0.00004 0.00000 0.00137 0.00294 1.91390 A12 1.90526 -0.00014 0.00000 0.00223 0.00333 1.90859 A13 1.92209 0.00003 0.00000 -0.00050 -0.00016 1.92193 A14 1.91568 -0.00027 0.00000 0.00179 0.00239 1.91806 A15 1.93643 0.00036 0.00000 0.00826 0.00661 1.94304 A16 1.84905 0.00023 0.00000 0.00282 0.00258 1.85163 A17 1.91035 -0.00025 0.00000 -0.00833 -0.00821 1.90214 A18 1.92835 -0.00010 0.00000 -0.00440 -0.00352 1.92483 A19 1.90887 0.00007 0.00000 0.00572 0.00816 1.91703 A20 1.89775 0.00011 0.00000 -0.00079 0.00119 1.89894 A21 2.02102 -0.00039 0.00000 -0.00111 -0.00894 2.01208 A22 1.84204 -0.00003 0.00000 -0.00285 -0.00383 1.83822 A23 1.90727 0.00024 0.00000 -0.00362 -0.00144 1.90584 A24 1.87832 0.00002 0.00000 0.00238 0.00515 1.88347 A25 2.12488 0.00025 0.00000 0.01334 0.01084 2.13572 A26 2.02475 -0.00030 0.00000 -0.00824 -0.00703 2.01773 A27 2.13355 0.00005 0.00000 -0.00508 -0.00387 2.12968 A28 2.15405 0.00038 0.00000 0.01364 0.00878 2.16283 A29 2.00361 -0.00022 0.00000 -0.00542 -0.00316 2.00045 A30 2.12512 -0.00015 0.00000 -0.00748 -0.00522 2.11990 D1 -1.32149 0.00015 0.00000 0.15448 0.15372 -1.16778 D2 0.70277 0.00030 0.00000 0.15531 0.15526 0.85803 D3 2.83037 0.00011 0.00000 0.15351 0.15256 2.98293 D4 0.68176 0.00029 0.00000 0.15814 0.15855 0.84031 D5 2.70602 0.00044 0.00000 0.15898 0.16009 2.86611 D6 -1.44956 0.00025 0.00000 0.15717 0.15738 -1.29217 D7 2.83175 0.00013 0.00000 0.15930 0.15857 2.99032 D8 -1.42718 0.00028 0.00000 0.16014 0.16011 -1.26706 D9 0.70042 0.00009 0.00000 0.15833 0.15741 0.85783 D10 -0.09865 -0.00030 0.00000 -0.24764 -0.24772 -0.34637 D11 1.90463 -0.00023 0.00000 -0.24839 -0.24723 1.65740 D12 -2.26218 -0.00038 0.00000 -0.24665 -0.24574 -2.50793 D13 -2.10370 -0.00040 0.00000 -0.25070 -0.25194 -2.35564 D14 -0.10043 -0.00033 0.00000 -0.25144 -0.25144 -0.35187 D15 2.01595 -0.00049 0.00000 -0.24970 -0.24996 1.76599 D16 2.02788 -0.00031 0.00000 -0.25090 -0.25092 1.77695 D17 -2.25203 -0.00024 0.00000 -0.25165 -0.25043 -2.50246 D18 -0.13565 -0.00039 0.00000 -0.24991 -0.24895 -0.38460 D19 1.22708 -0.00023 0.00000 0.00740 0.00781 1.23488 D20 -3.02692 -0.00010 0.00000 0.01157 0.01225 -3.01467 D21 -0.89075 -0.00017 0.00000 0.01275 0.01388 -0.87686 D22 -0.90150 -0.00033 0.00000 0.00280 0.00291 -0.89859 D23 1.12769 -0.00019 0.00000 0.00698 0.00735 1.13504 D24 -3.01932 -0.00026 0.00000 0.00816 0.00899 -3.01034 D25 -2.92526 -0.00028 0.00000 0.00578 0.00521 -2.92005 D26 -0.89607 -0.00015 0.00000 0.00995 0.00965 -0.88642 D27 1.24010 -0.00022 0.00000 0.01113 0.01128 1.25139 D28 0.53784 0.00010 0.00000 -0.08961 -0.08998 0.44786 D29 -2.60557 0.00032 0.00000 -0.07675 -0.07714 -2.68271 D30 -1.58687 0.00000 0.00000 -0.08880 -0.08857 -1.67543 D31 1.55291 0.00023 0.00000 -0.07594 -0.07573 1.47718 D32 2.66664 -0.00007 0.00000 -0.08475 -0.08487 2.58177 D33 -0.47678 0.00016 0.00000 -0.07189 -0.07203 -0.54880 D34 -0.25928 0.00027 0.00000 0.18970 0.19002 -0.06926 D35 2.91237 0.00007 0.00000 0.16221 0.16215 3.07452 D36 -2.42364 0.00027 0.00000 0.18584 0.18695 -2.23669 D37 0.74801 0.00007 0.00000 0.15834 0.15908 0.90709 D38 1.86749 0.00018 0.00000 0.18976 0.18947 2.05696 D39 -1.24405 -0.00003 0.00000 0.16227 0.16160 -1.08245 D40 0.04462 0.00006 0.00000 -0.01144 -0.01177 0.03285 D41 -3.12906 0.00028 0.00000 0.01798 0.01798 -3.11108 D42 -3.09504 -0.00018 0.00000 -0.02511 -0.02543 -3.12047 D43 0.01446 0.00004 0.00000 0.00432 0.00433 0.01879 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.371135 0.001800 NO RMS Displacement 0.106552 0.001200 NO Predicted change in Energy=-1.430239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737277 -1.240387 0.154313 2 1 0 -1.276509 -2.021588 -0.417759 3 1 0 -0.754915 -1.577591 1.207184 4 6 0 0.712265 -1.174840 -0.342794 5 1 0 1.240767 -2.110069 -0.078820 6 1 0 0.725289 -1.118794 -1.447920 7 6 0 1.470253 0.027895 0.236598 8 1 0 1.664082 -0.127978 1.317129 9 1 0 2.463918 0.114193 -0.244089 10 6 0 -1.498281 0.089869 0.025389 11 1 0 -2.168283 0.056540 -0.859740 12 1 0 -2.175017 0.202721 0.902650 13 6 0 0.694370 1.298912 0.058486 14 6 0 -0.637838 1.314533 -0.053677 15 1 0 1.286813 2.208612 0.015560 16 1 0 -1.183929 2.243033 -0.210612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108293 0.000000 3 H 1.105693 1.763416 0.000000 4 C 1.533814 2.162828 2.171926 0.000000 5 H 2.173329 2.541532 2.433124 1.106187 0.000000 6 H 2.172794 2.425585 3.074261 1.106623 1.767139 7 C 2.547253 3.489020 2.910498 1.535191 2.173257 8 H 2.890695 3.904186 2.822236 2.181105 2.461007 9 H 3.498752 4.310745 3.915255 2.177071 2.543768 10 C 1.537962 2.168827 2.174777 2.573239 3.514679 11 H 2.181307 2.304175 2.990012 3.175073 4.114080 12 H 2.170176 2.738311 2.297595 3.432958 4.240267 13 C 2.916647 3.890615 3.419679 2.506151 3.455221 14 C 2.565299 3.416161 3.157192 2.846637 3.906109 15 H 4.001473 4.965177 4.463627 3.450547 4.319958 16 H 3.530847 4.270653 4.097727 3.910867 4.984578 6 7 8 9 10 6 H 0.000000 7 C 2.169670 0.000000 8 H 3.083593 1.108789 0.000000 9 H 2.447917 1.107194 1.770815 0.000000 10 C 2.928441 2.976683 3.422950 3.971427 0.000000 11 H 3.178069 3.800226 4.411329 4.673290 1.110616 12 H 3.960222 3.709741 3.875543 4.779390 1.113684 13 C 2.848775 1.499733 2.135542 2.150910 2.504116 14 C 3.118190 2.486713 3.042825 3.331361 1.498805 15 H 3.678140 2.199553 2.701124 2.416523 3.499418 16 H 4.059301 3.485902 4.008348 4.223727 2.188751 11 12 13 14 15 11 H 0.000000 12 H 1.768455 0.000000 13 C 3.252908 3.185534 0.000000 14 C 2.138819 2.124525 1.337012 0.000000 15 H 4.163563 4.098146 1.086457 2.123312 0.000000 16 H 2.484165 2.526753 2.119383 1.088557 2.481311 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 -0.849904 -1.152557 0.182694 2 1 0 -1.468721 -1.893586 -0.361600 3 1 0 -0.890018 -1.455149 1.245419 4 6 0 0.594074 -1.244391 -0.326304 5 1 0 1.031029 -2.218793 -0.037749 6 1 0 0.601538 -1.222567 -1.432686 7 6 0 1.471946 -0.105318 0.210972 8 1 0 1.660309 -0.247484 1.294356 9 1 0 2.464459 -0.131257 -0.279054 10 6 0 -1.478195 0.241609 0.018751 11 1 0 -2.157006 0.248104 -0.860249 12 1 0 -2.131868 0.446240 0.896892 13 6 0 0.822557 1.229930 -0.000231 14 6 0 -0.502764 1.372982 -0.103495 15 1 0 1.500800 2.075386 -0.074913 16 1 0 -0.956816 2.345579 -0.284735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6785518 4.5289861 2.5197448 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 146.2186063503 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.002569 -0.002428 -0.014966 Ang= 1.76 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) = -0.456593177935E-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 -0.000247504 -0.001124288 -0.001061438 2 1 -0.000061586 -0.000121543 0.000684757 3 1 0.000882352 0.000966396 0.000722473 4 6 0.000761397 -0.000715194 -0.000179394 5 1 -0.000237090 -0.000189724 -0.000115135 6 1 -0.000485251 0.000688691 -0.000415981 7 6 -0.000645521 0.000852819 0.000291942 8 1 0.000068876 -0.000228408 0.000623827 9 1 0.000125713 -0.000286348 0.000044425 10 6 -0.001950926 0.000927190 0.000821791 11 1 0.001351091 0.000051065 -0.000147916 12 1 -0.000012661 -0.000437062 -0.000983949 13 6 -0.000941578 -0.000700957 -0.001210522 14 6 0.001546849 -0.000350477 0.000238346 15 1 0.000215278 0.000387359 0.000141413 16 1 -0.000369439 0.000280479 0.000545361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950926 RMS 0.000700530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920108 RMS 0.000287440 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 Update second derivatives using D2CorX and points 9 10 DE= -1.37D-03 DEPred=-1.43D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.7602D+00 3.0155D+00 Trust test= 9.61D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00761 0.00049 0.00710 0.01241 0.01835 Eigenvalues --- 0.02117 0.02864 0.03533 0.04107 0.04702 Eigenvalues --- 0.04847 0.05449 0.05696 0.07695 0.07943 Eigenvalues --- 0.08510 0.09066 0.09512 0.09936 0.11885 Eigenvalues --- 0.12442 0.15792 0.16004 0.18656 0.19663 Eigenvalues --- 0.21562 0.21763 0.25361 0.26511 0.27582 Eigenvalues --- 0.27734 0.28247 0.29732 0.30909 0.31122 Eigenvalues --- 0.31514 0.32160 0.35111 0.35678 0.36585 Eigenvalues --- 0.41683 0.63400 RFO step: Lambda=-7.80662602D-03 EMin=-7.60586863D-03 I= 1 Eig= -7.61D-03 Dot1= -7.42D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.80D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04611764 RMS(Int)= 0.00341340 Iteration 2 RMS(Cart)= 0.00293018 RMS(Int)= 0.00150305 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00150301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09437 -0.00024 0.00000 -0.05665 -0.05665 2.03772 R2 2.08946 0.00038 0.00000 -0.01442 -0.01442 2.07504 R3 2.89849 -0.00017 0.00000 -0.00775 -0.00837 2.89012 R4 2.90633 0.00049 0.00000 0.04016 0.03975 2.94607 R5 2.09039 0.00002 0.00000 -0.04860 -0.04860 2.04179 R6 2.09121 0.00044 0.00000 -0.00375 -0.00375 2.08746 R7 2.90109 0.00011 0.00000 0.06221 0.06166 2.96275 R8 2.09531 0.00065 0.00000 0.02592 0.02592 2.12122 R9 2.09229 0.00007 0.00000 -0.00918 -0.00918 2.08311 R10 2.83409 -0.00021 0.00000 0.06165 0.06211 2.89620 R11 2.09876 -0.00070 0.00000 -0.03691 -0.03691 2.06185 R12 2.10456 -0.00081 0.00000 -0.02834 -0.02834 2.07622 R13 2.83233 0.00003 0.00000 0.01805 0.01847 2.85080 R14 2.52659 -0.00092 0.00000 0.01531 0.01612 2.54271 R15 2.05311 0.00044 0.00000 0.01004 0.01004 2.06315 R16 2.05707 0.00035 0.00000 0.00893 0.00893 2.06601 A1 1.84293 0.00022 0.00000 0.03741 0.03780 1.88074 A2 1.89932 0.00000 0.00000 0.00863 0.00798 1.90729 A3 1.90250 0.00005 0.00000 0.01278 0.01199 1.91449 A4 1.91423 -0.00019 0.00000 -0.06096 -0.06098 1.85325 A5 1.91316 -0.00012 0.00000 -0.03066 -0.03049 1.88267 A6 1.98613 0.00006 0.00000 0.03415 0.03367 2.01980 A7 1.91564 -0.00008 0.00000 -0.05317 -0.05340 1.86224 A8 1.91447 -0.00007 0.00000 -0.01857 -0.01760 1.89687 A9 1.95819 -0.00031 0.00000 -0.02157 -0.02276 1.93543 A10 1.84991 0.00015 0.00000 0.05242 0.05120 1.90112 A11 1.91390 0.00020 0.00000 0.01033 0.00859 1.92249 A12 1.90859 0.00013 0.00000 0.03504 0.03492 1.94351 A13 1.92193 -0.00007 0.00000 -0.00472 -0.00611 1.91582 A14 1.91806 -0.00023 0.00000 -0.02366 -0.02390 1.89416 A15 1.94304 0.00007 0.00000 -0.00584 -0.00435 1.93869 A16 1.85163 0.00001 0.00000 -0.03202 -0.03240 1.81923 A17 1.90214 0.00014 0.00000 0.05667 0.05627 1.95842 A18 1.92483 0.00009 0.00000 0.00914 0.00828 1.93311 A19 1.91703 -0.00008 0.00000 -0.03434 -0.03623 1.88080 A20 1.89894 -0.00002 0.00000 0.00597 0.00523 1.90418 A21 2.01208 -0.00026 0.00000 -0.00192 -0.00151 2.01057 A22 1.83822 0.00014 0.00000 0.03204 0.03302 1.87123 A23 1.90584 0.00001 0.00000 -0.04637 -0.04798 1.85785 A24 1.88347 0.00025 0.00000 0.05002 0.04961 1.93307 A25 2.13572 0.00012 0.00000 -0.00585 -0.00860 2.12712 A26 2.01773 -0.00005 0.00000 0.01442 0.00693 2.02465 A27 2.12968 -0.00007 0.00000 -0.00663 -0.01360 2.11608 A28 2.16283 0.00016 0.00000 -0.00077 -0.00129 2.16154 A29 2.00045 -0.00025 0.00000 -0.01560 -0.02030 1.98015 A30 2.11990 0.00010 0.00000 0.01608 0.01093 2.13083 D1 -1.16778 0.00017 0.00000 -0.02589 -0.02539 -1.19317 D2 0.85803 0.00026 0.00000 -0.00379 -0.00365 0.85438 D3 2.98293 0.00017 0.00000 0.01327 0.01331 2.99623 D4 0.84031 0.00032 0.00000 -0.00961 -0.00934 0.83097 D5 2.86611 0.00042 0.00000 0.01249 0.01240 2.87852 D6 -1.29217 0.00033 0.00000 0.02955 0.02936 -1.26281 D7 2.99032 0.00007 0.00000 -0.07160 -0.07130 2.91901 D8 -1.26706 0.00016 0.00000 -0.04950 -0.04956 -1.31662 D9 0.85783 0.00007 0.00000 -0.03244 -0.03260 0.82523 D10 -0.34637 -0.00047 0.00000 -0.08521 -0.08504 -0.43141 D11 1.65740 -0.00036 0.00000 -0.06227 -0.06265 1.59475 D12 -2.50793 -0.00023 0.00000 0.00606 0.00587 -2.50205 D13 -2.35564 -0.00069 0.00000 -0.12020 -0.11979 -2.47543 D14 -0.35187 -0.00058 0.00000 -0.09727 -0.09739 -0.44926 D15 1.76599 -0.00045 0.00000 -0.02893 -0.02887 1.73712 D16 1.77695 -0.00040 0.00000 -0.04169 -0.04110 1.73585 D17 -2.50246 -0.00028 0.00000 -0.01875 -0.01871 -2.52117 D18 -0.38460 -0.00015 0.00000 0.04959 0.04981 -0.33479 D19 1.23488 0.00002 0.00000 0.04411 0.04368 1.27857 D20 -3.01467 -0.00015 0.00000 -0.01156 -0.01198 -3.02665 D21 -0.87686 -0.00015 0.00000 -0.02032 -0.02064 -0.89751 D22 -0.89859 0.00019 0.00000 0.11931 0.11971 -0.77888 D23 1.13504 0.00001 0.00000 0.06364 0.06404 1.19908 D24 -3.01034 0.00001 0.00000 0.05489 0.05538 -2.95496 D25 -2.92005 -0.00018 0.00000 0.03063 0.03002 -2.89003 D26 -0.88642 -0.00035 0.00000 -0.02504 -0.02564 -0.91206 D27 1.25139 -0.00035 0.00000 -0.03379 -0.03430 1.21708 D28 0.44786 0.00025 0.00000 0.06865 0.06855 0.51641 D29 -2.68271 0.00002 0.00000 -0.12700 -0.12763 -2.81034 D30 -1.67543 0.00020 0.00000 0.04031 0.04001 -1.63542 D31 1.47718 -0.00003 0.00000 -0.15534 -0.15617 1.32101 D32 2.58177 0.00006 0.00000 0.04091 0.04096 2.62272 D33 -0.54880 -0.00017 0.00000 -0.15474 -0.15522 -0.70403 D34 -0.06926 0.00005 0.00000 -0.02885 -0.02831 -0.09757 D35 3.07452 0.00019 0.00000 0.12451 0.12340 -3.08526 D36 -2.23669 0.00034 0.00000 0.05575 0.05575 -2.18094 D37 0.90709 0.00047 0.00000 0.20911 0.20746 1.11455 D38 2.05696 0.00003 0.00000 0.01544 0.01681 2.07376 D39 -1.08245 0.00017 0.00000 0.16880 0.16852 -0.91393 D40 0.03285 -0.00012 0.00000 -0.04248 -0.04176 -0.00891 D41 -3.11108 -0.00026 0.00000 -0.20597 -0.20619 2.96592 D42 -3.12047 0.00013 0.00000 0.16574 0.16472 -2.95575 D43 0.01879 -0.00002 0.00000 0.00225 0.00029 0.01909 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.193183 0.001800 NO RMS Displacement 0.045922 0.001200 NO Predicted change in Energy=-2.097323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730346 -1.244332 0.126872 2 1 0 -1.265502 -2.015113 -0.404416 3 1 0 -0.690847 -1.532973 1.185581 4 6 0 0.719154 -1.208912 -0.359655 5 1 0 1.182644 -2.124406 -0.021334 6 1 0 0.721376 -1.193117 -1.464177 7 6 0 1.476896 0.030254 0.230567 8 1 0 1.689484 -0.138206 1.319806 9 1 0 2.474584 0.085099 -0.234998 10 6 0 -1.510840 0.101503 0.026767 11 1 0 -2.126662 0.063003 -0.873094 12 1 0 -2.192751 0.186289 0.884046 13 6 0 0.691871 1.323777 -0.013158 14 6 0 -0.651043 1.334940 -0.096515 15 1 0 1.262162 2.251558 0.063989 16 1 0 -1.224474 2.265695 -0.108384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078315 0.000000 3 H 1.098062 1.758061 0.000000 4 C 1.529384 2.142620 2.116807 0.000000 5 H 2.110931 2.480346 2.305733 1.080469 0.000000 6 H 2.154428 2.397177 3.021770 1.104637 1.778164 7 C 2.550929 3.479579 2.838104 1.567822 2.189199 8 H 2.915850 3.902264 2.762131 2.215523 2.449598 9 H 3.488541 4.292765 3.828336 2.184385 2.568399 10 C 1.558994 2.173977 2.164891 2.615222 3.494545 11 H 2.158415 2.297787 2.974366 3.159123 4.057310 12 H 2.181425 2.714055 2.302716 3.460140 4.189548 13 C 2.938961 3.890061 3.392625 2.556427 3.482943 14 C 2.590142 3.419828 3.141701 2.901356 3.916010 15 H 4.024337 4.981262 4.403963 3.528341 4.377518 16 H 3.552435 4.291228 4.048331 3.989200 5.007472 6 7 8 9 10 6 H 0.000000 7 C 2.222521 0.000000 8 H 3.130596 1.122504 0.000000 9 H 2.493683 1.102334 1.756036 0.000000 10 C 2.980226 2.995526 3.459983 3.994045 0.000000 11 H 3.168365 3.768921 4.405936 4.645333 1.091086 12 H 3.988615 3.730642 3.920068 4.800679 1.098689 13 C 2.905354 1.532602 2.215721 2.182110 2.519421 14 C 3.185138 2.517402 3.107119 3.369099 1.508581 15 H 3.807037 2.237868 2.733249 2.500581 3.509083 16 H 4.193791 3.522709 4.038516 4.295819 2.187235 11 12 13 14 15 11 H 0.000000 12 H 1.762699 0.000000 13 C 3.205178 3.227986 0.000000 14 C 2.097225 2.158185 1.345544 0.000000 15 H 4.141501 4.107829 1.091770 2.127511 0.000000 16 H 2.500115 2.499281 2.137440 1.093283 2.492643 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 -0.475962 -1.352952 0.169117 2 1 0 -0.855654 -2.225966 -0.337285 3 1 0 -0.379828 -1.599292 1.234863 4 6 0 0.939149 -1.055738 -0.329017 5 1 0 1.569324 -1.856494 0.030263 6 1 0 0.935853 -1.070474 -1.433551 7 6 0 1.448246 0.320923 0.222066 8 1 0 1.691470 0.226320 1.313811 9 1 0 2.416169 0.551764 -0.252254 10 6 0 -1.498788 -0.183633 0.038789 11 1 0 -2.098005 -0.363636 -0.855083 12 1 0 -2.182443 -0.206460 0.898563 13 6 0 0.430617 1.434058 -0.050389 14 6 0 -0.890009 1.187029 -0.123965 15 1 0 0.813875 2.455221 -0.002426 16 1 0 -1.630287 1.990893 -0.156506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596365 4.4974304 2.4764277 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7020518689 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989489 0.002181 -0.001061 -0.144586 Ang= 16.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222395816823E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648872 0.019104326 0.010460799 2 1 -0.008180639 -0.008879794 -0.005605199 3 1 -0.003789870 -0.002537327 0.006467159 4 6 -0.000942358 0.024976300 0.003953884 5 1 0.010628603 -0.009392240 0.000050302 6 1 0.004358620 0.002476735 0.000646761 7 6 -0.012827702 -0.000226920 -0.013134586 8 1 -0.006790881 0.004945430 -0.008087058 9 1 0.000307274 0.001979657 -0.001663352 10 6 0.017532416 -0.005026321 -0.010221386 11 1 -0.008582882 -0.001152728 -0.007267284 12 1 -0.000812879 0.001814703 0.002823928 13 6 -0.003575309 -0.016821936 0.017585146 14 6 0.009859760 -0.004964737 0.016183060 15 1 0.000694945 -0.004653025 -0.006389494 16 1 0.002769773 -0.001642124 -0.005802679 ------------------------------------------------------------------- Cartesian Forces: Max 0.024976300 RMS 0.008820194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027431507 RMS 0.005496667 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 ITU= 0 1 1 0 0 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 -0.95133. Iteration 1 RMS(Cart)= 0.04323019 RMS(Int)= 0.00258541 Iteration 2 RMS(Cart)= 0.00259866 RMS(Int)= 0.00006954 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00006944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03772 0.01317 0.05389 0.00000 0.05389 2.09161 R2 2.07504 0.00677 0.01372 0.00000 0.01372 2.08875 R3 2.89012 0.00851 0.00796 0.00000 0.00799 2.89811 R4 2.94607 -0.01088 -0.03781 0.00000 -0.03779 2.90828 R5 2.04179 0.01253 0.04624 0.00000 0.04624 2.08803 R6 2.08746 -0.00060 0.00357 0.00000 0.00357 2.09103 R7 2.96275 -0.01985 -0.05866 0.00000 -0.05864 2.90412 R8 2.12122 -0.00988 -0.02466 0.00000 -0.02466 2.09657 R9 2.08311 0.00108 0.00874 0.00000 0.00874 2.09185 R10 2.89620 -0.02743 -0.05909 0.00000 -0.05911 2.83709 R11 2.06185 0.01088 0.03511 0.00000 0.03511 2.09696 R12 2.07622 0.00285 0.02696 0.00000 0.02696 2.10318 R13 2.85080 -0.00664 -0.01758 0.00000 -0.01759 2.83321 R14 2.54271 -0.01526 -0.01534 0.00000 -0.01538 2.52733 R15 2.06315 -0.00404 -0.00955 0.00000 -0.00955 2.05359 R16 2.06601 -0.00279 -0.00850 0.00000 -0.00850 2.05751 A1 1.88074 -0.00189 -0.03596 0.00000 -0.03598 1.84475 A2 1.90729 0.00287 -0.00759 0.00000 -0.00756 1.89973 A3 1.91449 0.00059 -0.01141 0.00000 -0.01137 1.90312 A4 1.85325 0.00476 0.05801 0.00000 0.05802 1.91127 A5 1.88267 0.00085 0.02900 0.00000 0.02900 1.91167 A6 2.01980 -0.00689 -0.03203 0.00000 -0.03202 1.98779 A7 1.86224 0.00326 0.05080 0.00000 0.05082 1.91305 A8 1.89687 0.00222 0.01674 0.00000 0.01670 1.91357 A9 1.93543 0.00147 0.02165 0.00000 0.02171 1.95714 A10 1.90112 -0.00069 -0.04871 0.00000 -0.04865 1.85246 A11 1.92249 -0.00226 -0.00818 0.00000 -0.00810 1.91439 A12 1.94351 -0.00369 -0.03322 0.00000 -0.03322 1.91029 A13 1.91582 0.00078 0.00581 0.00000 0.00588 1.92170 A14 1.89416 0.00016 0.02274 0.00000 0.02275 1.91691 A15 1.93869 0.00266 0.00414 0.00000 0.00407 1.94276 A16 1.81923 0.00221 0.03082 0.00000 0.03084 1.85007 A17 1.95842 -0.00420 -0.05354 0.00000 -0.05352 1.90490 A18 1.93311 -0.00156 -0.00787 0.00000 -0.00783 1.92527 A19 1.88080 0.00173 0.03447 0.00000 0.03455 1.91535 A20 1.90418 0.00034 -0.00498 0.00000 -0.00494 1.89923 A21 2.01057 -0.00210 0.00143 0.00000 0.00142 2.01199 A22 1.87123 -0.00088 -0.03141 0.00000 -0.03146 1.83978 A23 1.85785 0.00261 0.04565 0.00000 0.04572 1.90358 A24 1.93307 -0.00149 -0.04719 0.00000 -0.04717 1.88590 A25 2.12712 0.00340 0.00818 0.00000 0.00831 2.13543 A26 2.02465 -0.00329 -0.00659 0.00000 -0.00626 2.01840 A27 2.11608 0.00079 0.01294 0.00000 0.01327 2.12936 A28 2.16154 0.00254 0.00123 0.00000 0.00125 2.16279 A29 1.98015 0.00047 0.01931 0.00000 0.01954 1.99969 A30 2.13083 -0.00241 -0.01040 0.00000 -0.01017 2.12066 D1 -1.19317 -0.00159 0.02416 0.00000 0.02413 -1.16903 D2 0.85438 0.00048 0.00347 0.00000 0.00347 0.85784 D3 2.99623 -0.00169 -0.01266 0.00000 -0.01266 2.98357 D4 0.83097 0.00013 0.00889 0.00000 0.00888 0.83984 D5 2.87852 0.00221 -0.01180 0.00000 -0.01179 2.86672 D6 -1.26281 0.00003 -0.02793 0.00000 -0.02792 -1.29074 D7 2.91901 0.00045 0.06783 0.00000 0.06782 2.98683 D8 -1.31662 0.00252 0.04715 0.00000 0.04715 -1.26947 D9 0.82523 0.00035 0.03102 0.00000 0.03102 0.85625 D10 -0.43141 0.00080 0.08090 0.00000 0.08090 -0.35052 D11 1.59475 0.00088 0.05960 0.00000 0.05962 1.65437 D12 -2.50205 -0.00244 -0.00559 0.00000 -0.00558 -2.50763 D13 -2.47543 0.00226 0.11396 0.00000 0.11394 -2.36149 D14 -0.44926 0.00234 0.09265 0.00000 0.09266 -0.35660 D15 1.73712 -0.00098 0.02747 0.00000 0.02746 1.76458 D16 1.73585 -0.00009 0.03910 0.00000 0.03907 1.77492 D17 -2.52117 -0.00001 0.01780 0.00000 0.01780 -2.50338 D18 -0.33479 -0.00332 -0.04739 0.00000 -0.04740 -0.38219 D19 1.27857 -0.00161 -0.04156 0.00000 -0.04153 1.23703 D20 -3.02665 0.00149 0.01140 0.00000 0.01142 -3.01523 D21 -0.89751 0.00134 0.01964 0.00000 0.01966 -0.87785 D22 -0.77888 -0.00513 -0.11388 0.00000 -0.11390 -0.89278 D23 1.19908 -0.00203 -0.06093 0.00000 -0.06095 1.13813 D24 -2.95496 -0.00218 -0.05269 0.00000 -0.05271 -3.00767 D25 -2.89003 -0.00029 -0.02856 0.00000 -0.02853 -2.91856 D26 -0.91206 0.00281 0.02440 0.00000 0.02443 -0.88764 D27 1.21708 0.00266 0.03264 0.00000 0.03266 1.24974 D28 0.51641 -0.00273 -0.06521 0.00000 -0.06521 0.45120 D29 -2.81034 0.00268 0.12142 0.00000 0.12146 -2.68888 D30 -1.63542 -0.00266 -0.03806 0.00000 -0.03806 -1.67348 D31 1.32101 0.00275 0.14856 0.00000 0.14861 1.46963 D32 2.62272 -0.00180 -0.03896 0.00000 -0.03897 2.58375 D33 -0.70403 0.00361 0.14767 0.00000 0.14770 -0.55633 D34 -0.09757 0.00462 0.02693 0.00000 0.02691 -0.07066 D35 -3.08526 0.00053 -0.11739 0.00000 -0.11735 3.08057 D36 -2.18094 0.00187 -0.05303 0.00000 -0.05303 -2.23397 D37 1.11455 -0.00223 -0.19736 0.00000 -0.19729 0.91726 D38 2.07376 0.00219 -0.01599 0.00000 -0.01605 2.05771 D39 -0.91393 -0.00190 -0.16032 0.00000 -0.16031 -1.07424 D40 -0.00891 0.00142 0.03973 0.00000 0.03970 0.03079 D41 2.96592 0.00615 0.19615 0.00000 0.19617 -3.12109 D42 -2.95575 -0.00386 -0.15670 0.00000 -0.15667 -3.11242 D43 0.01909 0.00086 -0.00028 0.00000 -0.00019 0.01889 Item Value Threshold Converged? Maximum Force 0.027432 0.000450 NO RMS Force 0.005497 0.000300 NO Maximum Displacement 0.183889 0.001800 NO RMS Displacement 0.043671 0.001200 NO Predicted change in Energy=-2.697575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736954 -1.240604 0.152946 2 1 0 -1.275996 -2.021326 -0.417131 3 1 0 -0.751828 -1.575477 1.206214 4 6 0 0.712622 -1.176499 -0.343633 5 1 0 1.237981 -2.110960 -0.075933 6 1 0 0.725106 -1.122399 -1.448765 7 6 0 1.470672 0.027973 0.236313 8 1 0 1.665446 -0.128492 1.317274 9 1 0 2.464541 0.112722 -0.243684 10 6 0 -1.498942 0.090421 0.025439 11 1 0 -2.166347 0.056866 -0.860452 12 1 0 -2.175955 0.201883 0.901736 13 6 0 0.694252 1.300091 0.055057 14 6 0 -0.638470 1.315497 -0.055732 15 1 0 1.285812 2.210931 0.017943 16 1 0 -1.186234 2.244433 -0.205694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106834 0.000000 3 H 1.105321 1.763175 0.000000 4 C 1.533613 2.161882 2.169291 0.000000 5 H 2.170317 2.538608 2.426929 1.104936 0.000000 6 H 2.171882 2.424200 3.071731 1.106526 1.767757 7 C 2.547518 3.488667 2.907106 1.536792 2.174092 8 H 2.892054 3.904237 2.819453 2.182844 2.460474 9 H 3.498339 4.309972 3.911170 2.177453 2.545064 10 C 1.538996 2.169112 2.174310 2.575328 3.513844 11 H 2.180268 2.303940 2.989401 3.174390 4.111495 12 H 2.170756 2.737151 2.297793 3.434350 4.237929 13 C 2.917715 3.890584 3.418362 2.508543 3.456598 14 C 2.566495 3.416348 3.156435 2.849277 3.906671 15 H 4.002862 4.966301 4.461037 3.454558 4.323175 16 H 3.532132 4.271939 4.095596 3.915030 4.986292 6 7 8 9 10 6 H 0.000000 7 C 2.172260 0.000000 8 H 3.085946 1.109457 0.000000 9 H 2.450180 1.106958 1.770121 0.000000 10 C 2.930972 2.977746 3.424925 3.972672 0.000000 11 H 3.177621 3.798899 4.411290 4.672114 1.109666 12 H 3.961658 3.710919 3.877909 4.780600 1.112955 13 C 2.851471 1.501322 2.139453 2.152444 2.504851 14 C 3.121412 2.488270 3.046026 3.333267 1.499270 15 H 3.684659 2.201628 2.702828 2.420812 3.500210 16 H 4.066202 3.488154 4.010272 4.227741 2.188830 11 12 13 14 15 11 H 0.000000 12 H 1.768171 0.000000 13 C 3.250660 3.187635 0.000000 14 C 2.136852 2.126204 1.337407 0.000000 15 H 4.162808 4.098926 1.086715 2.123697 0.000000 16 H 2.484911 2.525462 2.120377 1.088787 2.482367 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 -0.839613 -1.160228 0.182028 2 1 0 -1.451790 -1.905950 -0.360393 3 1 0 -0.874118 -1.461248 1.245010 4 6 0 0.604995 -1.240955 -0.326460 5 1 0 1.047313 -2.210447 -0.034361 6 1 0 0.611521 -1.220768 -1.432783 7 6 0 1.473262 -0.092711 0.211481 8 1 0 1.663770 -0.234092 1.295276 9 1 0 2.466015 -0.111554 -0.277847 10 6 0 -1.480796 0.229397 0.019740 11 1 0 -2.157109 0.229711 -0.860009 12 1 0 -2.136588 0.426852 0.897018 13 6 0 0.811918 1.237980 -0.002649 14 6 0 -0.515108 1.369498 -0.104461 15 1 0 1.482126 2.090646 -0.071427 16 1 0 -0.979089 2.338967 -0.278555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6718356 4.5280526 2.5174943 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 146.1913205426 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000096 -0.000075 -0.004315 Ang= 0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990104 -0.002080 0.000992 0.140315 Ang= -16.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.458395789684E-02 A.U. after 8 cycles NFock= 7 Conv=0.41D-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 -0.000269233 -0.000128732 -0.000487715 2 1 -0.000434033 -0.000522525 0.000374205 3 1 0.000654169 0.000790510 0.000977459 4 6 0.000687887 0.000568525 0.000113343 5 1 0.000285627 -0.000594945 -0.000151476 6 1 -0.000244077 0.000781837 -0.000350493 7 6 -0.001355937 0.000836999 -0.000383121 8 1 -0.000277156 0.000030650 0.000171056 9 1 0.000124179 -0.000171570 -0.000034893 10 6 -0.000967697 0.000608066 0.000282529 11 1 0.000873756 -0.000003326 -0.000468150 12 1 -0.000037210 -0.000325149 -0.000806094 13 6 -0.001005419 -0.001546819 -0.000335757 14 6 0.001943772 -0.000560110 0.001002795 15 1 0.000209710 0.000093563 -0.000162287 16 1 -0.000188338 0.000143025 0.000258600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943772 RMS 0.000641909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660918 RMS 0.000362115 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 Update second derivatives using D2CorX and points 11 10 12 ITU= 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00652 0.01232 0.01617 0.01838 Eigenvalues --- 0.02858 0.03132 0.03766 0.04411 0.04704 Eigenvalues --- 0.04857 0.05458 0.05829 0.07700 0.08336 Eigenvalues --- 0.08671 0.09325 0.09626 0.09963 0.11890 Eigenvalues --- 0.12453 0.15934 0.16028 0.19428 0.19693 Eigenvalues --- 0.21760 0.24486 0.26507 0.27374 0.27718 Eigenvalues --- 0.27824 0.28331 0.30865 0.31056 0.31363 Eigenvalues --- 0.31994 0.32739 0.35113 0.35678 0.38902 Eigenvalues --- 0.42414 0.67138 RFO step: Lambda=-1.22873781D-03 EMin= 4.57127937D-04 Quartic linear search produced a step of -0.00050. Iteration 1 RMS(Cart)= 0.08547422 RMS(Int)= 0.00555353 Iteration 2 RMS(Cart)= 0.00605473 RMS(Int)= 0.00114647 Iteration 3 RMS(Cart)= 0.00002878 RMS(Int)= 0.00114610 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09161 0.00039 0.00000 -0.00152 -0.00152 2.09009 R2 2.08875 0.00068 0.00000 -0.00031 -0.00031 2.08845 R3 2.89811 0.00020 0.00000 -0.00342 -0.00404 2.89407 R4 2.90828 -0.00012 0.00000 -0.00141 -0.00256 2.90572 R5 2.08803 0.00060 0.00000 -0.00138 -0.00138 2.08665 R6 2.09103 0.00039 0.00000 0.00067 0.00067 2.09170 R7 2.90412 -0.00096 0.00000 0.00186 0.00224 2.90636 R8 2.09657 0.00011 0.00000 0.00249 0.00249 2.09906 R9 2.09185 0.00011 0.00000 0.00008 0.00008 2.09193 R10 2.83709 -0.00165 0.00000 0.00472 0.00589 2.84297 R11 2.09696 -0.00015 0.00000 -0.00123 -0.00122 2.09574 R12 2.10318 -0.00064 0.00000 -0.00187 -0.00187 2.10131 R13 2.83321 -0.00032 0.00000 0.00096 0.00058 2.83379 R14 2.52733 -0.00166 0.00000 0.00117 0.00187 2.52920 R15 2.05359 0.00020 0.00000 0.00179 0.00179 2.05539 R16 2.05751 0.00018 0.00000 0.00087 0.00087 2.05838 A1 1.84475 0.00011 0.00000 0.00326 0.00240 1.84715 A2 1.89973 0.00014 0.00000 0.01063 0.01241 1.91214 A3 1.90312 0.00007 0.00000 0.00754 0.00942 1.91254 A4 1.91127 0.00005 0.00000 0.00144 0.00277 1.91404 A5 1.91167 -0.00005 0.00000 0.00352 0.00474 1.91641 A6 1.98779 -0.00029 0.00000 -0.02429 -0.02951 1.95828 A7 1.91305 0.00008 0.00000 0.00901 0.01019 1.92325 A8 1.91357 0.00006 0.00000 0.00077 0.00129 1.91485 A9 1.95714 -0.00023 0.00000 -0.01939 -0.02219 1.93495 A10 1.85246 0.00010 0.00000 -0.00111 -0.00158 1.85088 A11 1.91439 0.00007 0.00000 0.00766 0.00880 1.92319 A12 1.91029 -0.00006 0.00000 0.00411 0.00463 1.91492 A13 1.92170 -0.00004 0.00000 -0.00398 -0.00373 1.91797 A14 1.91691 -0.00021 0.00000 0.00372 0.00409 1.92099 A15 1.94276 0.00023 0.00000 0.00095 -0.00017 1.94259 A16 1.85007 0.00012 0.00000 0.00063 0.00049 1.85055 A17 1.90490 -0.00008 0.00000 -0.00259 -0.00255 1.90235 A18 1.92527 -0.00001 0.00000 0.00118 0.00181 1.92709 A19 1.91535 0.00001 0.00000 0.00595 0.00724 1.92259 A20 1.89923 -0.00001 0.00000 0.00064 0.00225 1.90148 A21 2.01199 -0.00037 0.00000 -0.01425 -0.01943 1.99255 A22 1.83978 0.00010 0.00000 0.00218 0.00151 1.84129 A23 1.90358 0.00014 0.00000 -0.00328 -0.00179 1.90179 A24 1.88590 0.00017 0.00000 0.01024 0.01201 1.89791 A25 2.13543 0.00026 0.00000 0.00626 0.00484 2.14027 A26 2.01840 -0.00024 0.00000 -0.00343 -0.00273 2.01567 A27 2.12936 -0.00002 0.00000 -0.00285 -0.00216 2.12720 A28 2.16279 0.00027 0.00000 0.00239 -0.00068 2.16211 A29 1.99969 -0.00023 0.00000 -0.00138 0.00002 1.99971 A30 2.12066 -0.00004 0.00000 -0.00081 0.00061 2.12127 D1 -1.16903 0.00008 0.00000 0.13575 0.13519 -1.03384 D2 0.85784 0.00027 0.00000 0.14001 0.13991 0.99775 D3 2.98357 0.00008 0.00000 0.13275 0.13194 3.11551 D4 0.83984 0.00032 0.00000 0.14627 0.14654 0.98638 D5 2.86672 0.00051 0.00000 0.15054 0.15125 3.01798 D6 -1.29074 0.00032 0.00000 0.14327 0.14329 -1.14745 D7 2.98683 0.00008 0.00000 0.13469 0.13416 3.12100 D8 -1.26947 0.00028 0.00000 0.13896 0.13888 -1.13060 D9 0.85625 0.00008 0.00000 0.13170 0.13091 0.98716 D10 -0.35052 -0.00041 0.00000 -0.21205 -0.21216 -0.56268 D11 1.65437 -0.00029 0.00000 -0.20587 -0.20513 1.44923 D12 -2.50763 -0.00033 0.00000 -0.20186 -0.20119 -2.70883 D13 -2.36149 -0.00056 0.00000 -0.22206 -0.22299 -2.58448 D14 -0.35660 -0.00044 0.00000 -0.21587 -0.21596 -0.57257 D15 1.76458 -0.00048 0.00000 -0.21187 -0.21203 1.55255 D16 1.77492 -0.00038 0.00000 -0.20934 -0.20949 1.56544 D17 -2.50338 -0.00026 0.00000 -0.20315 -0.20246 -2.70583 D18 -0.38219 -0.00029 0.00000 -0.19915 -0.19852 -0.58071 D19 1.23703 -0.00007 0.00000 -0.00450 -0.00414 1.23289 D20 -3.01523 -0.00008 0.00000 -0.00388 -0.00334 -3.01858 D21 -0.87785 -0.00009 0.00000 0.00083 0.00169 -0.87616 D22 -0.89278 -0.00007 0.00000 -0.00826 -0.00819 -0.90097 D23 1.13813 -0.00008 0.00000 -0.00763 -0.00739 1.13075 D24 -3.00767 -0.00009 0.00000 -0.00292 -0.00236 -3.01003 D25 -2.91856 -0.00019 0.00000 -0.01362 -0.01402 -2.93258 D26 -0.88764 -0.00020 0.00000 -0.01300 -0.01322 -0.90086 D27 1.24974 -0.00021 0.00000 -0.00829 -0.00819 1.24155 D28 0.45120 0.00010 0.00000 -0.06010 -0.06020 0.39100 D29 -2.68888 0.00014 0.00000 -0.05139 -0.05168 -2.74056 D30 -1.67348 0.00006 0.00000 -0.05398 -0.05372 -1.72720 D31 1.46963 0.00010 0.00000 -0.04527 -0.04520 1.42443 D32 2.58375 -0.00003 0.00000 -0.05390 -0.05385 2.52990 D33 -0.55633 0.00001 0.00000 -0.04519 -0.04533 -0.60165 D34 -0.07066 0.00028 0.00000 0.15085 0.15058 0.07993 D35 3.08057 0.00020 0.00000 0.12667 0.12633 -3.07628 D36 -2.23397 0.00043 0.00000 0.15604 0.15650 -2.07748 D37 0.91726 0.00035 -0.00001 0.13187 0.13224 1.04950 D38 2.05771 0.00015 0.00000 0.14979 0.14930 2.20702 D39 -1.07424 0.00007 0.00000 0.12561 0.12505 -0.94919 D40 0.03079 -0.00003 0.00000 -0.01547 -0.01591 0.01488 D41 -3.12109 0.00006 0.00000 0.01031 0.00997 -3.11111 D42 -3.11242 -0.00007 0.00000 -0.02473 -0.02496 -3.13738 D43 0.01889 0.00001 0.00000 0.00105 0.00092 0.01981 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.337319 0.001800 NO RMS Displacement 0.087640 0.001200 NO Predicted change in Energy=-1.047283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726145 -1.226042 0.210950 2 1 0 -1.278465 -2.072280 -0.238630 3 1 0 -0.680461 -1.437521 1.294724 4 6 0 0.692171 -1.175908 -0.364627 5 1 0 1.222969 -2.120795 -0.153163 6 1 0 0.644864 -1.091685 -1.467283 7 6 0 1.476188 0.014243 0.213504 8 1 0 1.712628 -0.172474 1.282642 9 1 0 2.450664 0.113613 -0.302221 10 6 0 -1.498558 0.081013 -0.032628 11 1 0 -2.039483 0.030738 -0.999475 12 1 0 -2.287458 0.184312 0.744181 13 6 0 0.690564 1.292374 0.101678 14 6 0 -0.642450 1.312092 -0.016614 15 1 0 1.279801 2.206527 0.113386 16 1 0 -1.191120 2.246853 -0.124528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106028 0.000000 3 H 1.105160 1.764002 0.000000 4 C 1.531477 2.168586 2.169333 0.000000 5 H 2.175364 2.503364 2.487224 1.104208 0.000000 6 H 2.171217 2.484019 3.082981 1.106879 1.766404 7 C 2.527565 3.485128 2.815633 1.537978 2.181044 8 H 2.864637 3.856186 2.706911 2.182134 2.469263 9 H 3.485705 4.323029 3.841900 2.181526 2.553827 10 C 1.537642 2.174292 2.176487 2.547424 3.502741 11 H 2.183914 2.362354 3.044023 3.053025 3.998616 12 H 2.170514 2.660111 2.348591 3.458011 4.294396 13 C 2.891612 3.913282 3.279542 2.511943 3.463830 14 C 2.549689 3.450765 3.046543 2.844727 3.909366 15 H 3.976917 4.997683 4.303170 3.466219 4.335896 16 H 3.519908 4.321523 3.981164 3.914043 4.990491 6 7 8 9 10 6 H 0.000000 7 C 2.176975 0.000000 8 H 3.089848 1.110776 0.000000 9 H 2.463946 1.107001 1.771535 0.000000 10 C 2.833322 2.985658 3.479354 3.958548 0.000000 11 H 2.946930 3.719076 4.396327 4.544717 1.109018 12 H 3.888091 3.804677 4.051903 4.852809 1.111965 13 C 2.854377 1.504436 2.141278 2.156517 2.505531 14 C 3.088650 2.495193 3.072197 3.329456 1.499578 15 H 3.712124 2.203339 2.685916 2.433915 3.501201 16 H 4.039761 3.494759 4.032992 4.224320 2.189481 11 12 13 14 15 11 H 0.000000 12 H 1.767884 0.000000 13 C 3.202720 3.241793 0.000000 14 C 2.135318 2.134654 1.338397 0.000000 15 H 4.121913 4.148806 1.087664 2.124138 0.000000 16 H 2.529114 2.492126 2.122012 1.089249 2.482676 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 -0.770685 -1.177767 0.250063 2 1 0 -1.364643 -2.016396 -0.158855 3 1 0 -0.720185 -1.347743 1.340905 4 6 0 0.640943 -1.212321 -0.342840 5 1 0 1.133281 -2.170240 -0.099389 6 1 0 0.583104 -1.170061 -1.447399 7 6 0 1.482814 -0.035341 0.178071 8 1 0 1.724755 -0.189477 1.251165 9 1 0 2.453940 0.000945 -0.352070 10 6 0 -1.489228 0.150922 -0.037380 11 1 0 -2.044224 0.085795 -0.995325 12 1 0 -2.262883 0.319269 0.743379 13 6 0 0.751527 1.270292 0.023578 14 6 0 -0.580817 1.343256 -0.080548 15 1 0 1.379646 2.157690 -0.008142 16 1 0 -1.090112 2.295966 -0.219932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6949264 4.5371288 2.5368392 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 146.3469548586 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.002662 -0.002474 -0.022726 Ang= 2.64 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) = -0.560865153869E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 -0.001414752 -0.000771822 -0.000900555 2 1 -0.000469520 -0.000206664 0.000178950 3 1 0.000357667 0.000687351 0.000968550 4 6 0.001930963 0.000711960 -0.000168587 5 1 0.000353356 -0.000284172 0.000331868 6 1 0.000043621 0.000645268 -0.000141252 7 6 -0.001821854 0.001535145 0.000018554 8 1 -0.000095849 0.000280092 -0.000467397 9 1 -0.000362642 0.000000657 -0.000084539 10 6 -0.001509758 0.000484183 0.001646864 11 1 0.000815516 -0.000277414 -0.000668109 12 1 0.000041066 -0.000176444 -0.000740030 13 6 -0.000747159 -0.002305777 -0.001196353 14 6 0.002818308 0.000051689 0.000069912 15 1 -0.000010060 -0.000353879 0.000346478 16 1 0.000071096 -0.000020172 0.000805647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818308 RMS 0.000907514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962763 RMS 0.000530093 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 12 13 DE= -1.02D-03 DEPred=-1.05D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 5.0454D+00 2.5218D+00 Trust test= 9.78D-01 RLast= 8.41D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00711 0.01225 0.01697 0.01839 Eigenvalues --- 0.02908 0.03230 0.04031 0.04370 0.04732 Eigenvalues --- 0.04916 0.05470 0.05870 0.07514 0.08113 Eigenvalues --- 0.08443 0.09324 0.09451 0.09760 0.11799 Eigenvalues --- 0.12285 0.15940 0.16026 0.18926 0.19276 Eigenvalues --- 0.21717 0.24536 0.26459 0.27319 0.27714 Eigenvalues --- 0.27803 0.28308 0.30650 0.31139 0.31323 Eigenvalues --- 0.31937 0.33022 0.34950 0.35675 0.38933 Eigenvalues --- 0.42282 0.65753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.94513877D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30746 -1.30746 Iteration 1 RMS(Cart)= 0.11268203 RMS(Int)= 0.06731870 Iteration 2 RMS(Cart)= 0.06531616 RMS(Int)= 0.00621860 Iteration 3 RMS(Cart)= 0.00315732 RMS(Int)= 0.00551988 Iteration 4 RMS(Cart)= 0.00000658 RMS(Int)= 0.00551988 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00551988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09009 0.00032 -0.00199 -0.00372 -0.00571 2.08438 R2 2.08845 0.00083 -0.00040 0.00422 0.00382 2.09227 R3 2.89407 0.00151 -0.00528 0.01105 0.00344 2.89751 R4 2.90572 -0.00005 -0.00335 0.00013 -0.00895 2.89678 R5 2.08665 0.00048 -0.00180 -0.00124 -0.00304 2.08361 R6 2.09170 0.00019 0.00087 -0.00025 0.00062 2.09232 R7 2.90636 -0.00128 0.00293 -0.00259 0.00254 2.90890 R8 2.09906 -0.00052 0.00326 -0.00095 0.00231 2.10137 R9 2.09193 -0.00028 0.00011 0.00081 0.00092 2.09285 R10 2.84297 -0.00296 0.00770 -0.01212 0.00142 2.84439 R11 2.09574 0.00020 -0.00160 0.00019 -0.00141 2.09433 R12 2.10131 -0.00056 -0.00245 -0.00737 -0.00982 2.09149 R13 2.83379 0.00043 0.00076 0.00537 0.00357 2.83736 R14 2.52920 -0.00221 0.00245 -0.00554 -0.00010 2.52910 R15 2.05539 -0.00030 0.00235 0.00160 0.00394 2.05933 R16 2.05838 -0.00013 0.00114 0.00286 0.00400 2.06238 A1 1.84715 0.00009 0.00313 0.00997 0.00906 1.85621 A2 1.91214 0.00041 0.01622 0.01115 0.03623 1.94837 A3 1.91254 0.00015 0.01231 0.00446 0.02638 1.93892 A4 1.91404 0.00011 0.00362 -0.00599 0.00217 1.91620 A5 1.91641 -0.00022 0.00619 -0.00907 0.00131 1.91772 A6 1.95828 -0.00050 -0.03858 -0.00931 -0.07173 1.88654 A7 1.92325 0.00014 0.01333 -0.00012 0.01823 1.94148 A8 1.91485 0.00015 0.00168 -0.00304 0.00053 1.91538 A9 1.93495 -0.00015 -0.02901 -0.00167 -0.04268 1.89227 A10 1.85088 0.00019 -0.00207 0.01285 0.00873 1.85961 A11 1.92319 -0.00003 0.01151 -0.00208 0.01502 1.93821 A12 1.91492 -0.00029 0.00605 -0.00542 0.00195 1.91688 A13 1.91797 0.00010 -0.00488 0.00191 -0.00157 1.91640 A14 1.92099 -0.00022 0.00534 -0.00643 0.00063 1.92162 A15 1.94259 0.00036 -0.00022 0.01112 0.00528 1.94788 A16 1.85055 0.00011 0.00064 -0.00176 -0.00185 1.84870 A17 1.90235 -0.00022 -0.00333 -0.00279 -0.00569 1.89666 A18 1.92709 -0.00014 0.00237 -0.00267 0.00272 1.92980 A19 1.92259 -0.00005 0.00946 -0.01076 0.00266 1.92525 A20 1.90148 0.00011 0.00294 0.00860 0.02087 1.92235 A21 1.99255 -0.00067 -0.02541 -0.01549 -0.06572 1.92683 A22 1.84129 0.00010 0.00197 0.00980 0.00846 1.84974 A23 1.90179 0.00017 -0.00234 -0.00664 -0.00342 1.89837 A24 1.89791 0.00040 0.01570 0.01691 0.04188 1.93979 A25 2.14027 0.00065 0.00633 0.00627 0.00507 2.14534 A26 2.01567 -0.00054 -0.00357 -0.00514 -0.00510 2.01057 A27 2.12720 -0.00010 -0.00282 -0.00083 0.00000 2.12720 A28 2.16211 0.00039 -0.00089 0.00327 -0.01361 2.14850 A29 1.99971 -0.00010 0.00003 -0.00264 0.00489 2.00460 A30 2.12127 -0.00029 0.00079 -0.00063 0.00788 2.12915 D1 -1.03384 -0.00022 0.17676 0.02951 0.20366 -0.83018 D2 0.99775 0.00018 0.18292 0.04324 0.22553 1.22328 D3 3.11551 -0.00018 0.17251 0.03335 0.20146 -2.96622 D4 0.98638 0.00018 0.19160 0.04444 0.23743 1.22381 D5 3.01798 0.00058 0.19776 0.05818 0.25930 -3.00591 D6 -1.14745 0.00022 0.18734 0.04829 0.23522 -0.91222 D7 3.12100 -0.00036 0.17541 0.02227 0.19454 -2.96765 D8 -1.13060 0.00004 0.18158 0.03601 0.21641 -0.91419 D9 0.98716 -0.00032 0.17116 0.02612 0.19234 1.17950 D10 -0.56268 -0.00038 -0.27739 -0.13018 -0.40838 -0.97106 D11 1.44923 -0.00022 -0.26820 -0.11948 -0.38445 1.06478 D12 -2.70883 -0.00008 -0.26305 -0.10185 -0.36086 -3.06969 D13 -2.58448 -0.00045 -0.29156 -0.13958 -0.43575 -3.02023 D14 -0.57257 -0.00029 -0.28236 -0.12889 -0.41182 -0.98439 D15 1.55255 -0.00015 -0.27722 -0.11125 -0.38823 1.16433 D16 1.56544 -0.00010 -0.27390 -0.11913 -0.39325 1.17218 D17 -2.70583 0.00006 -0.26471 -0.10843 -0.36933 -3.07516 D18 -0.58071 0.00020 -0.25956 -0.09080 -0.34574 -0.92645 D19 1.23289 0.00005 -0.00542 0.04370 0.03998 1.27287 D20 -3.01858 0.00011 -0.00437 0.03893 0.03718 -2.98140 D21 -0.87616 0.00003 0.00220 0.03866 0.04474 -0.83143 D22 -0.90097 -0.00001 -0.01071 0.04641 0.03582 -0.86516 D23 1.13075 0.00005 -0.00966 0.04164 0.03301 1.16376 D24 -3.01003 -0.00003 -0.00308 0.04136 0.04058 -2.96945 D25 -2.93258 -0.00005 -0.01833 0.03521 0.01502 -2.91756 D26 -0.90086 0.00001 -0.01729 0.03044 0.01221 -0.88865 D27 1.24155 -0.00007 -0.01071 0.03016 0.01978 1.26133 D28 0.39100 0.00020 -0.07871 -0.03501 -0.11368 0.27731 D29 -2.74056 -0.00002 -0.06757 -0.06818 -0.13722 -2.87779 D30 -1.72720 -0.00001 -0.07023 -0.04267 -0.11130 -1.83850 D31 1.42443 -0.00022 -0.05909 -0.07584 -0.13484 1.28959 D32 2.52990 0.00007 -0.07040 -0.03741 -0.10728 2.42263 D33 -0.60165 -0.00015 -0.05926 -0.07058 -0.13082 -0.73247 D34 0.07993 0.00023 0.19688 0.10120 0.29459 0.37452 D35 -3.07628 0.00033 0.16517 0.10151 0.26352 -2.81277 D36 -2.07748 0.00063 0.20462 0.13135 0.33730 -1.74018 D37 1.04950 0.00073 0.17290 0.13167 0.30623 1.35573 D38 2.20702 0.00021 0.19521 0.11427 0.30602 2.51304 D39 -0.94919 0.00031 0.16349 0.11459 0.27495 -0.67424 D40 0.01488 -0.00006 -0.02080 -0.03467 -0.05809 -0.04321 D41 -3.11111 -0.00017 0.01304 -0.03499 -0.02481 -3.13592 D42 -3.13738 0.00016 -0.03264 0.00057 -0.03303 3.11277 D43 0.01981 0.00006 0.00120 0.00025 0.00025 0.02006 Item Value Threshold Converged? Maximum Force 0.002963 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.653841 0.001800 NO RMS Displacement 0.168301 0.001200 NO Predicted change in Energy=-6.511990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714719 -1.185368 0.310936 2 1 0 -1.283156 -2.105282 0.093546 3 1 0 -0.570244 -1.160205 1.408362 4 6 0 0.647827 -1.183364 -0.392247 5 1 0 1.175021 -2.140403 -0.244379 6 1 0 0.505083 -1.067379 -1.484073 7 6 0 1.475403 -0.006039 0.154141 8 1 0 1.815512 -0.232536 1.188340 9 1 0 2.396432 0.123229 -0.447128 10 6 0 -1.485915 0.059619 -0.141908 11 1 0 -1.743544 -0.017420 -1.217064 12 1 0 -2.449504 0.128444 0.398184 13 6 0 0.676202 1.269223 0.178166 14 6 0 -0.657461 1.293938 0.069109 15 1 0 1.260295 2.180475 0.304707 16 1 0 -1.221523 2.228129 0.083208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103006 0.000000 3 H 1.107181 1.769225 0.000000 4 C 1.533298 2.194225 2.174035 0.000000 5 H 2.188969 2.481544 2.595822 1.102598 0.000000 6 H 2.173453 2.600755 3.087253 1.107209 1.771169 7 C 2.492395 3.467008 2.662676 1.539323 2.191930 8 H 2.842498 3.782525 2.569205 2.183075 2.470399 9 H 3.459241 4.335661 3.727092 2.183533 2.580113 10 C 1.532907 2.187087 2.174802 2.482042 3.454154 11 H 2.181139 2.507753 3.094423 2.785391 3.737806 12 H 2.177888 2.538249 2.492528 3.455298 4.324088 13 C 2.824412 3.903015 2.994851 2.518205 3.471731 14 C 2.491730 3.456413 2.797146 2.837897 3.905249 15 H 3.902514 4.988130 3.965989 3.489451 4.356461 16 H 3.458420 4.333862 3.696080 3.919032 4.993476 6 7 8 9 10 6 H 0.000000 7 C 2.179841 0.000000 8 H 3.091275 1.111999 0.000000 9 H 2.463738 1.107488 1.771664 0.000000 10 C 2.652471 2.976803 3.571321 3.894845 0.000000 11 H 2.496003 3.498850 4.301061 4.213310 1.108272 12 H 3.701685 3.934786 4.352587 4.919113 1.106770 13 C 2.872634 1.505188 2.138635 2.159510 2.498066 14 C 3.056093 2.499256 3.114225 3.311091 1.501468 15 H 3.783997 2.202222 2.629010 2.467452 3.498451 16 H 4.037067 3.502848 4.061991 4.219177 2.196136 11 12 13 14 15 11 H 0.000000 12 H 1.768808 0.000000 13 C 3.075270 3.334639 0.000000 14 C 2.133888 2.162888 1.338343 0.000000 15 H 4.021141 4.240539 1.089751 2.125850 0.000000 16 H 2.646829 2.452717 2.128350 1.091364 2.492138 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 -0.674054 -1.165584 0.375246 2 1 0 -1.224580 -2.110163 0.229256 3 1 0 -0.515243 -1.062731 1.466140 4 6 0 0.678397 -1.182123 -0.346978 5 1 0 1.228934 -2.115330 -0.142639 6 1 0 0.518221 -1.143770 -1.441869 7 6 0 1.486668 0.047162 0.105872 8 1 0 1.845840 -0.101098 1.147772 9 1 0 2.396282 0.155004 -0.516625 10 6 0 -1.479135 0.028847 -0.149141 11 1 0 -1.749592 -0.126669 -1.212596 12 1 0 -2.436581 0.113518 0.399557 13 6 0 0.659407 1.303626 0.055579 14 6 0 -0.675836 1.292187 -0.034726 15 1 0 1.224541 2.233722 0.111288 16 1 0 -1.260508 2.212829 -0.075384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7608187 4.5692776 2.5996973 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 146.8613145354 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999442 0.009618 -0.003485 -0.031806 Ang= 3.83 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) = -0.494960806489E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.001421411 -0.003724089 -0.001781571 2 1 0.000303778 0.000062770 -0.000892028 3 1 -0.000864225 -0.000893964 0.000299639 4 6 0.002549695 -0.000436321 0.002185452 5 1 0.000423227 0.000286951 0.000571002 6 1 0.001038314 -0.000828071 -0.000028553 7 6 0.000940007 0.001017942 -0.000851269 8 1 0.000039390 0.000290516 -0.000969695 9 1 -0.000696530 0.000417284 -0.000001714 10 6 -0.002239653 0.001692481 0.003588948 11 1 -0.000831298 -0.000184851 -0.000842674 12 1 0.000240582 0.000919508 0.000262900 13 6 0.000466179 -0.000558153 -0.000003214 14 6 -0.000702683 0.004165721 -0.002598925 15 1 -0.000571032 -0.001086955 0.000170563 16 1 0.001325659 -0.001140769 0.000891137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165721 RMS 0.001395150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003997372 RMS 0.000856123 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= 6.59D-04 DEPred=-6.51D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.57D+00 DXMaxT set to 1.50D+00 ITU= -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00754 0.01229 0.01724 0.01851 Eigenvalues --- 0.02979 0.03416 0.04239 0.04503 0.04817 Eigenvalues --- 0.05155 0.05593 0.05969 0.07133 0.07571 Eigenvalues --- 0.07952 0.09015 0.09158 0.09365 0.11580 Eigenvalues --- 0.11859 0.15939 0.16020 0.18018 0.18358 Eigenvalues --- 0.21757 0.24412 0.26325 0.27310 0.27712 Eigenvalues --- 0.27767 0.28299 0.30521 0.31109 0.31339 Eigenvalues --- 0.31945 0.32927 0.34951 0.35684 0.38287 Eigenvalues --- 0.42268 0.65587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.82456313D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.44005 -0.76989 1.32984 Iteration 1 RMS(Cart)= 0.12006019 RMS(Int)= 0.10437950 Iteration 2 RMS(Cart)= 0.08305083 RMS(Int)= 0.02256104 Iteration 3 RMS(Cart)= 0.01989264 RMS(Int)= 0.00291375 Iteration 4 RMS(Cart)= 0.00038642 RMS(Int)= 0.00288750 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00288750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08438 -0.00003 0.00522 0.00038 0.00560 2.08998 R2 2.09227 0.00016 -0.00173 0.00104 -0.00070 2.09157 R3 2.89751 0.00277 0.00344 0.00081 0.00499 2.90250 R4 2.89678 0.00400 0.00841 0.00577 0.01697 2.91374 R5 2.08361 0.00003 0.00353 0.00117 0.00470 2.08831 R6 2.09232 -0.00019 -0.00124 0.00083 -0.00040 2.09192 R7 2.90890 0.00012 -0.00440 -0.00086 -0.00638 2.90252 R8 2.10137 -0.00095 -0.00461 0.00046 -0.00415 2.09722 R9 2.09285 -0.00053 -0.00062 0.00020 -0.00043 2.09242 R10 2.84439 -0.00013 -0.00862 -0.00030 -0.01168 2.83271 R11 2.09433 0.00102 0.00242 0.00006 0.00247 2.09680 R12 2.09149 -0.00002 0.00798 -0.00167 0.00632 2.09781 R13 2.83736 0.00198 -0.00277 -0.00005 -0.00143 2.83593 R14 2.52910 0.00054 -0.00243 -0.00093 -0.00459 2.52451 R15 2.05933 -0.00120 -0.00459 -0.00008 -0.00468 2.05465 R16 2.06238 -0.00165 -0.00340 -0.00106 -0.00446 2.05792 A1 1.85621 -0.00002 -0.00826 0.00051 -0.00568 1.85053 A2 1.94837 0.00015 -0.03678 0.00194 -0.03917 1.90920 A3 1.93892 0.00063 -0.02730 0.00442 -0.02789 1.91103 A4 1.91620 -0.00036 -0.00490 -0.00505 -0.01273 1.90347 A5 1.91772 -0.00085 -0.00703 -0.00417 -0.01328 1.90444 A6 1.88654 0.00041 0.07941 0.00204 0.09409 1.98064 A7 1.94148 0.00028 -0.02377 0.00222 -0.02410 1.91738 A8 1.91538 0.00014 -0.00201 -0.00138 -0.00437 1.91101 A9 1.89227 0.00036 0.05341 0.00110 0.06077 1.95304 A10 1.85961 -0.00011 -0.00278 -0.00109 -0.00284 1.85677 A11 1.93821 0.00022 -0.02012 0.00262 -0.02028 1.91793 A12 1.91688 -0.00092 -0.00725 -0.00365 -0.01171 1.90517 A13 1.91640 0.00008 0.00584 -0.00229 0.00325 1.91966 A14 1.92162 -0.00002 -0.00578 -0.00006 -0.00699 1.91463 A15 1.94788 0.00044 -0.00274 0.00218 0.00207 1.94995 A16 1.84870 0.00007 0.00039 0.00067 0.00140 1.85010 A17 1.89666 -0.00050 0.00658 -0.00173 0.00452 1.90118 A18 1.92980 -0.00009 -0.00393 0.00107 -0.00413 1.92567 A19 1.92525 -0.00003 -0.01112 -0.00087 -0.01441 1.91084 A20 1.92235 0.00057 -0.01467 0.00248 -0.01698 1.90536 A21 1.92683 0.00001 0.06265 0.00018 0.07647 2.00330 A22 1.84974 -0.00010 -0.00674 0.00052 -0.00438 1.84536 A23 1.89837 -0.00058 0.00429 -0.00395 -0.00333 1.89504 A24 1.93979 0.00011 -0.03942 0.00155 -0.04245 1.89734 A25 2.14534 0.00160 -0.00928 0.00241 -0.00267 2.14268 A26 2.01057 -0.00092 0.00649 -0.00141 0.00295 2.01352 A27 2.12720 -0.00068 0.00287 -0.00097 -0.00024 2.12696 A28 2.14850 -0.00073 0.00853 -0.00167 0.01546 2.16396 A29 2.00460 0.00104 -0.00277 0.00135 -0.00546 1.99914 A30 2.12915 -0.00030 -0.00522 0.00019 -0.00906 2.12008 D1 -0.83018 -0.00014 -0.29383 0.00653 -0.28582 -1.11600 D2 1.22328 -0.00001 -0.31234 0.00567 -0.30618 0.91710 D3 -2.96622 -0.00083 -0.28827 0.00109 -0.28513 3.03184 D4 1.22381 -0.00031 -0.32782 0.00514 -0.32310 0.90071 D5 -3.00591 -0.00018 -0.34634 0.00429 -0.34347 2.93381 D6 -0.91222 -0.00100 -0.32226 -0.00030 -0.32241 -1.23464 D7 -2.96765 -0.00130 -0.28735 -0.00163 -0.28793 3.02761 D8 -0.91419 -0.00117 -0.30586 -0.00249 -0.30830 -1.22248 D9 1.17950 -0.00199 -0.28179 -0.00707 -0.28724 0.89226 D10 -0.97106 0.00017 0.51082 -0.01140 0.49972 -0.47134 D11 1.06478 0.00037 0.48807 -0.00981 0.47637 1.54115 D12 -3.06969 0.00091 0.46962 -0.00604 0.46240 -2.60729 D13 -3.02023 0.00034 0.54054 -0.01212 0.53064 -2.48960 D14 -0.98439 0.00054 0.51780 -0.01053 0.50728 -0.47711 D15 1.16433 0.00108 0.49935 -0.00676 0.49331 1.65764 D16 1.17218 0.00102 0.49879 -0.00480 0.49505 1.66723 D17 -3.07516 0.00122 0.47604 -0.00320 0.47170 -2.60347 D18 -0.92645 0.00176 0.45760 0.00057 0.45772 -0.46872 D19 1.27287 0.00058 -0.01688 0.00349 -0.01388 1.25898 D20 -2.98140 0.00070 -0.01637 0.00294 -0.01436 -2.99576 D21 -0.83143 0.00087 -0.02729 0.00578 -0.02316 -0.85458 D22 -0.86516 -0.00014 -0.00916 -0.00169 -0.01089 -0.87605 D23 1.16376 -0.00002 -0.00866 -0.00225 -0.01137 1.15239 D24 -2.96945 0.00015 -0.01958 0.00060 -0.02017 -2.98962 D25 -2.91756 0.00043 0.01024 0.00033 0.01148 -2.90609 D26 -0.88865 0.00055 0.01074 -0.00023 0.01100 -0.87765 D27 1.26133 0.00072 -0.00018 0.00261 0.00220 1.26353 D28 0.27731 0.00014 0.14372 0.00059 0.14501 0.42232 D29 -2.87779 -0.00026 0.14557 0.00327 0.15007 -2.72772 D30 -1.83850 0.00010 0.13376 0.00322 0.13656 -1.70194 D31 1.28959 -0.00030 0.13561 0.00590 0.14161 1.43121 D32 2.42263 0.00036 0.13168 0.00281 0.13456 2.55719 D33 -0.73247 -0.00004 0.13353 0.00549 0.13962 -0.59285 D34 0.37452 -0.00064 -0.36521 0.00529 -0.35920 0.01532 D35 -2.81277 -0.00023 -0.31555 0.00205 -0.31257 -3.12534 D36 -1.74018 -0.00023 -0.39699 0.00878 -0.38897 -2.12915 D37 1.35573 0.00018 -0.34733 0.00554 -0.34235 1.01338 D38 2.51304 0.00017 -0.36991 0.00964 -0.35865 2.15439 D39 -0.67424 0.00058 -0.32026 0.00640 -0.31202 -0.98626 D40 -0.04321 -0.00021 0.05368 -0.00655 0.04873 0.00551 D41 -3.13592 -0.00069 0.00063 -0.00310 -0.00116 -3.13708 D42 3.11277 0.00022 0.05169 -0.00940 0.04332 -3.12709 D43 0.02006 -0.00026 -0.00136 -0.00596 -0.00656 0.01350 Item Value Threshold Converged? Maximum Force 0.003997 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.821653 0.001800 NO RMS Displacement 0.210766 0.001200 NO Predicted change in Energy=-5.551285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736952 -1.237030 0.174011 2 1 0 -1.282669 -2.049350 -0.341254 3 1 0 -0.723794 -1.510115 1.246524 4 6 0 0.706751 -1.181997 -0.347330 5 1 0 1.235099 -2.117565 -0.088915 6 1 0 0.698326 -1.123221 -1.452733 7 6 0 1.473625 0.023820 0.215730 8 1 0 1.702264 -0.139694 1.289345 9 1 0 2.452176 0.115098 -0.294307 10 6 0 -1.503978 0.089169 0.000008 11 1 0 -2.096358 0.053813 -0.937546 12 1 0 -2.244745 0.192173 0.820377 13 6 0 0.691414 1.294584 0.073179 14 6 0 -0.640641 1.316405 -0.025912 15 1 0 1.282738 2.206953 0.063673 16 1 0 -1.187548 2.252017 -0.132952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105970 0.000000 3 H 1.106812 1.767528 0.000000 4 C 1.535938 2.170284 2.166678 0.000000 5 H 2.175651 2.531301 2.447377 1.105087 0.000000 6 H 2.172389 2.453048 3.075403 1.106997 1.771114 7 C 2.545219 3.493627 2.871262 1.535945 2.176059 8 H 2.897912 3.900701 2.786690 2.180859 2.455568 9 H 3.495441 4.316956 3.886163 2.175264 2.551126 10 C 1.541886 2.176857 2.172602 2.573681 3.518540 11 H 2.179408 2.332584 3.016614 3.119776 4.066160 12 H 2.175741 2.701741 2.322214 3.458787 4.274460 13 C 2.908517 3.905209 3.353489 2.512075 3.458992 14 C 2.563060 3.440923 3.100842 2.856709 3.913377 15 H 3.994038 4.986120 4.386559 3.462032 4.327471 16 H 3.531390 4.307459 4.033814 3.927694 4.996439 6 7 8 9 10 6 H 0.000000 7 C 2.168078 0.000000 8 H 3.081267 1.109803 0.000000 9 H 2.439544 1.107262 1.770661 0.000000 10 C 2.903531 2.986123 3.463345 3.967172 0.000000 11 H 3.075888 3.751763 4.407495 4.594200 1.109581 12 H 3.944484 3.770970 3.988602 4.827994 1.110113 13 C 2.859063 1.499006 2.134954 2.150934 2.505619 14 C 3.127367 2.489837 3.056031 3.328767 1.500710 15 H 3.705547 2.196731 2.680490 2.423136 3.500692 16 H 4.085410 3.488307 4.011760 4.223748 2.189912 11 12 13 14 15 11 H 0.000000 12 H 1.769591 0.000000 13 C 3.214460 3.224073 0.000000 14 C 2.131742 2.133835 1.335914 0.000000 15 H 4.129980 4.132200 1.087276 2.121435 0.000000 16 H 2.511057 2.503888 2.118883 1.089006 2.478509 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 -0.788757 -1.187520 0.208450 2 1 0 -1.376399 -1.991234 -0.273097 3 1 0 -0.780674 -1.421106 1.290303 4 6 0 0.652018 -1.221043 -0.322725 5 1 0 1.137056 -2.170671 -0.032617 6 1 0 0.638200 -1.202815 -1.429486 7 6 0 1.479678 -0.033386 0.190672 8 1 0 1.708223 -0.167890 1.268326 9 1 0 2.457655 -0.008021 -0.327930 10 6 0 -1.492941 0.166582 -0.010513 11 1 0 -2.093277 0.125040 -0.942737 12 1 0 -2.221843 0.335212 0.809619 13 6 0 0.757917 1.267271 0.005290 14 6 0 -0.572282 1.349233 -0.087020 15 1 0 1.391987 2.149275 -0.041546 16 1 0 -1.074732 2.305387 -0.225757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6760663 4.5266882 2.5166012 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 146.2009411403 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.010373 0.005698 0.033880 Ang= -4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.514715913781E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 0.000702625 0.001698207 0.001664494 2 1 -0.000169059 0.000110112 0.000246128 3 1 0.000202352 0.000313353 0.000334345 4 6 -0.001517674 0.000789670 -0.001056269 5 1 -0.000127159 -0.000214111 -0.000159914 6 1 -0.000243714 0.000088697 -0.000282078 7 6 -0.000229332 -0.000509566 0.000246688 8 1 -0.000034556 0.000015232 0.000278129 9 1 0.000191693 -0.000051012 0.000005704 10 6 0.001415667 -0.000872835 -0.001671815 11 1 0.000220444 -0.000052457 -0.000417066 12 1 -0.000079109 -0.000402841 -0.000262818 13 6 0.000225750 -0.000135261 0.000079170 14 6 -0.000522197 -0.001104897 0.001059213 15 1 0.000196774 0.000295646 -0.000153887 16 1 -0.000232505 0.000032063 0.000089977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698207 RMS 0.000648659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159752 RMS 0.000387558 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 15 DE= -1.98D-04 DEPred=-5.55D-04 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.97D+00 DXMaxT set to 1.50D+00 ITU= 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00599 0.01151 0.01553 0.01818 Eigenvalues --- 0.02856 0.03200 0.04138 0.04571 0.04761 Eigenvalues --- 0.05061 0.05398 0.05762 0.07649 0.08294 Eigenvalues --- 0.08666 0.09435 0.09591 0.09847 0.11835 Eigenvalues --- 0.12402 0.15906 0.16010 0.19288 0.19572 Eigenvalues --- 0.21641 0.24784 0.27309 0.27475 0.27711 Eigenvalues --- 0.27878 0.28347 0.30673 0.31216 0.31542 Eigenvalues --- 0.32143 0.33089 0.35151 0.35640 0.38513 Eigenvalues --- 0.44159 0.66297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.23995819D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.02718 0.51478 0.00000 0.45804 Iteration 1 RMS(Cart)= 0.06130285 RMS(Int)= 0.00367411 Iteration 2 RMS(Cart)= 0.00260377 RMS(Int)= 0.00299954 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00299954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00299954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08998 -0.00011 -0.00214 0.00055 -0.00159 2.08839 R2 2.09157 0.00025 -0.00093 0.00329 0.00235 2.09393 R3 2.90250 -0.00124 -0.00458 0.00288 -0.00020 2.90230 R4 2.91374 -0.00216 -0.01124 0.00506 -0.00320 2.91054 R5 2.08831 0.00008 -0.00255 0.00263 0.00007 2.08839 R6 2.09192 0.00029 -0.00020 0.00167 0.00147 2.09339 R7 2.90252 -0.00019 0.00402 -0.00218 0.00077 2.90328 R8 2.09722 0.00026 0.00184 -0.00063 0.00121 2.09844 R9 2.09242 0.00016 -0.00004 0.00122 0.00118 2.09360 R10 2.83271 -0.00024 0.00802 -0.00472 0.00030 2.83301 R11 2.09680 0.00024 -0.00120 0.00262 0.00143 2.09823 R12 2.09781 -0.00018 -0.00079 -0.00306 -0.00386 2.09395 R13 2.83593 -0.00105 -0.00051 -0.00069 -0.00013 2.83580 R14 2.52451 0.00011 0.00366 -0.00208 -0.00016 2.52435 R15 2.05465 0.00036 0.00192 -0.00016 0.00176 2.05641 R16 2.05792 0.00014 0.00210 -0.00167 0.00043 2.05836 A1 1.85053 0.00006 0.00028 0.00338 0.00611 1.85665 A2 1.90920 -0.00013 0.01583 -0.00281 0.00835 1.91755 A3 1.91103 -0.00038 0.01074 -0.00065 0.00500 1.91603 A4 1.90347 0.00027 0.01012 -0.00669 0.00020 1.90367 A5 1.90444 0.00021 0.01015 -0.00855 -0.00142 1.90301 A6 1.98064 -0.00003 -0.04516 0.01456 -0.01690 1.96374 A7 1.91738 -0.00016 0.01042 -0.00359 0.00380 1.92118 A8 1.91101 -0.00005 0.00342 -0.00280 -0.00056 1.91045 A9 1.95304 -0.00003 -0.02940 0.01252 -0.00971 1.94333 A10 1.85677 0.00000 -0.00051 0.00165 0.00241 1.85918 A11 1.91793 -0.00012 0.00882 -0.00176 0.00416 1.92209 A12 1.90517 0.00038 0.00837 -0.00663 0.00047 1.90564 A13 1.91966 0.00001 -0.00074 -0.00129 -0.00271 1.91694 A14 1.91463 0.00015 0.00464 -0.00234 0.00139 1.91602 A15 1.94995 -0.00026 -0.00436 0.00593 0.00444 1.95438 A16 1.85010 -0.00004 -0.00073 0.00019 -0.00017 1.84993 A17 1.90118 0.00012 -0.00062 -0.00341 -0.00412 1.89706 A18 1.92567 0.00004 0.00194 0.00058 0.00084 1.92651 A19 1.91084 -0.00004 0.00948 -0.00601 0.00065 1.91149 A20 1.90536 -0.00041 0.00594 0.00178 0.00307 1.90844 A21 2.00330 0.00024 -0.03538 0.00688 -0.01497 1.98833 A22 1.84536 0.00011 -0.00030 0.00371 0.00532 1.85068 A23 1.89504 0.00017 0.00562 -0.00541 -0.00334 1.89170 A24 1.89734 -0.00007 0.01662 -0.00114 0.01079 1.90813 A25 2.14268 -0.00050 -0.00195 0.00338 0.00529 2.14796 A26 2.01352 0.00026 0.00072 -0.00215 -0.00335 2.01016 A27 2.12696 0.00024 0.00122 -0.00130 -0.00201 2.12495 A28 2.16396 0.00008 -0.00849 -0.00104 -0.00142 2.16254 A29 1.99914 -0.00022 0.00306 0.00095 0.00020 1.99935 A30 2.12008 0.00015 0.00493 0.00008 0.00118 2.12126 D1 -1.11600 -0.00002 0.12284 -0.05403 0.07036 -1.04564 D2 0.91710 -0.00015 0.13047 -0.05573 0.07514 0.99224 D3 3.03184 0.00027 0.12467 -0.05780 0.06903 3.10087 D4 0.90071 0.00013 0.13844 -0.05526 0.08246 0.98317 D5 2.93381 0.00001 0.14608 -0.05696 0.08724 3.02105 D6 -1.23464 0.00043 0.14027 -0.05903 0.08113 -1.15351 D7 3.02761 0.00058 0.12954 -0.06124 0.06954 3.09715 D8 -1.22248 0.00045 0.13718 -0.06294 0.07432 -1.14816 D9 0.89226 0.00087 0.13137 -0.06501 0.06821 0.96047 D10 -0.47134 -0.00005 -0.20191 0.05308 -0.14856 -0.61989 D11 1.54115 -0.00017 -0.19337 0.05518 -0.14010 1.40106 D12 -2.60729 -0.00041 -0.19239 0.05990 -0.13422 -2.74151 D13 -2.48960 -0.00003 -0.21448 0.05417 -0.15787 -2.64747 D14 -0.47711 -0.00015 -0.20594 0.05628 -0.14941 -0.62652 D15 1.65764 -0.00039 -0.20496 0.06100 -0.14353 1.51410 D16 1.66723 -0.00051 -0.20551 0.05911 -0.14587 1.52136 D17 -2.60347 -0.00064 -0.19697 0.06121 -0.13741 -2.74088 D18 -0.46872 -0.00088 -0.19599 0.06594 -0.13153 -0.60025 D19 1.25898 -0.00029 -0.00291 0.02298 0.01913 1.27812 D20 -2.99576 -0.00024 -0.00153 0.02111 0.01817 -2.97760 D21 -0.85458 -0.00027 0.00126 0.02423 0.02326 -0.83132 D22 -0.87605 0.00003 -0.00206 0.02025 0.01801 -0.85804 D23 1.15239 0.00007 -0.00067 0.01838 0.01705 1.16943 D24 -2.98962 0.00005 0.00211 0.02150 0.02214 -2.96748 D25 -2.90609 -0.00011 -0.01162 0.02308 0.01247 -2.89362 D26 -0.87765 -0.00007 -0.01024 0.02121 0.01150 -0.86615 D27 1.26353 -0.00010 -0.00745 0.02433 0.01660 1.28013 D28 0.42232 -0.00020 -0.06142 0.01463 -0.04667 0.37565 D29 -2.72772 -0.00003 -0.05946 0.00486 -0.05384 -2.78156 D30 -1.70194 -0.00012 -0.05726 0.01471 -0.04333 -1.74527 D31 1.43121 0.00005 -0.05530 0.00495 -0.05050 1.38071 D32 2.55719 -0.00016 -0.05710 0.01613 -0.04121 2.51598 D33 -0.59285 0.00001 -0.05514 0.00637 -0.04838 -0.64123 D34 0.01532 0.00045 0.14553 -0.03060 0.11591 0.13122 D35 -3.12534 0.00032 0.12551 -0.02075 0.10575 -3.01959 D36 -2.12915 0.00020 0.15222 -0.02342 0.12783 -2.00132 D37 1.01338 0.00007 0.13220 -0.01357 0.11767 1.13105 D38 2.15439 0.00003 0.14034 -0.02435 0.11762 2.27202 D39 -0.98626 -0.00010 0.12032 -0.01450 0.10747 -0.87879 D40 0.00551 -0.00001 -0.01351 -0.01139 -0.02370 -0.01819 D41 -3.13708 0.00013 0.00792 -0.02190 -0.01287 3.13324 D42 -3.12709 -0.00019 -0.01558 -0.00100 -0.01607 3.14002 D43 0.01350 -0.00005 0.00585 -0.01150 -0.00523 0.00827 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.224157 0.001800 NO RMS Displacement 0.061616 0.001200 NO Predicted change in Energy=-4.327002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733705 -1.226335 0.209544 2 1 0 -1.287416 -2.075690 -0.230129 3 1 0 -0.686913 -1.415005 1.300418 4 6 0 0.694229 -1.186127 -0.354511 5 1 0 1.224011 -2.125487 -0.113186 6 1 0 0.652833 -1.122748 -1.459694 7 6 0 1.477356 0.017714 0.191249 8 1 0 1.747592 -0.158943 1.253723 9 1 0 2.435998 0.120028 -0.354594 10 6 0 -1.503906 0.083691 -0.041076 11 1 0 -1.996739 0.039976 -1.035082 12 1 0 -2.320791 0.177086 0.701758 13 6 0 0.687162 1.288543 0.101352 14 6 0 -0.645156 1.313359 0.007808 15 1 0 1.276138 2.203044 0.132770 16 1 0 -1.194985 2.251952 -0.048455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105129 0.000000 3 H 1.108058 1.771915 0.000000 4 C 1.535829 2.175709 2.167655 0.000000 5 H 2.178367 2.514641 2.480864 1.105126 0.000000 6 H 2.172458 2.486864 3.081972 1.107772 1.773362 7 C 2.537082 3.493403 2.822588 1.536351 2.179489 8 H 2.895941 3.884200 2.739833 2.179701 2.451504 9 H 3.489694 4.324405 3.853306 2.177108 2.563109 10 C 1.540191 2.178425 2.170985 2.557827 3.511011 11 H 2.178965 2.372157 3.047487 3.034438 3.989029 12 H 2.175018 2.647881 2.358539 3.473384 4.304834 13 C 2.890533 3.914958 3.261137 2.516317 3.462633 14 C 2.549232 3.457566 3.019364 2.858786 3.915876 15 H 3.975677 5.001107 4.278697 3.473117 4.335827 16 H 3.518213 4.332440 3.940073 3.934868 5.001770 6 7 8 9 10 6 H 0.000000 7 C 2.169356 0.000000 8 H 3.080592 1.110444 0.000000 9 H 2.438322 1.107884 1.771557 0.000000 10 C 2.849473 2.991029 3.508222 3.952526 0.000000 11 H 2.924458 3.684254 4.392974 4.485380 1.110335 12 H 3.899215 3.835615 4.119384 4.873005 1.108072 13 C 2.872693 1.499165 2.132531 2.152148 2.504543 14 C 3.126172 2.493473 3.073308 3.323987 1.500642 15 H 3.739698 2.195354 2.656650 2.433466 3.500076 16 H 4.098125 3.491517 4.020802 4.221714 2.190170 11 12 13 14 15 11 H 0.000000 12 H 1.772123 0.000000 13 C 3.170762 3.262454 0.000000 14 C 2.129766 2.140195 1.335829 0.000000 15 H 4.093223 4.167271 1.088206 2.120973 0.000000 16 H 2.551290 2.476959 2.119689 1.089236 2.478243 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 -0.744730 -1.196747 0.252020 2 1 0 -1.314745 -2.056501 -0.144487 3 1 0 -0.692943 -1.335881 1.350087 4 6 0 0.679519 -1.205097 -0.322627 5 1 0 1.196389 -2.140672 -0.041827 6 1 0 0.631078 -1.191850 -1.429260 7 6 0 1.485194 0.009956 0.162045 8 1 0 1.760371 -0.122023 1.229727 9 1 0 2.441315 0.071911 -0.394193 10 6 0 -1.496295 0.112440 -0.053539 11 1 0 -1.996961 0.030975 -1.041234 12 1 0 -2.306209 0.252756 0.689546 13 6 0 0.714197 1.287684 0.018969 14 6 0 -0.618220 1.329292 -0.066890 15 1 0 1.317517 2.193215 0.004434 16 1 0 -1.153801 2.272910 -0.162661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6931916 4.5313761 2.5271432 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 146.3009378966 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.002895 -0.001000 -0.015791 Ang= 1.84 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) = -0.579793806915E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872372 0.001423334 0.002108175 2 1 -0.000042787 0.000088583 0.000212751 3 1 -0.000038589 -0.000141791 -0.000257312 4 6 -0.001514753 0.000724720 -0.001388671 5 1 -0.000174074 0.000164708 -0.000147775 6 1 -0.000051857 -0.000252674 0.000122295 7 6 0.000180680 -0.000841700 0.000312657 8 1 0.000166753 0.000045337 0.000092051 9 1 -0.000220264 -0.000012600 0.000064004 10 6 0.001600609 -0.000988274 -0.001885169 11 1 -0.000040315 -0.000024143 -0.000085585 12 1 -0.000461692 -0.000214360 -0.000002365 13 6 0.000729977 0.000381451 0.000284437 14 6 -0.001036036 -0.000399782 0.000643796 15 1 0.000035888 0.000066986 -0.000052332 16 1 -0.000005914 -0.000019796 -0.000020958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108175 RMS 0.000692073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336749 RMS 0.000306107 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 DE= -6.51D-04 DEPred=-4.33D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 2.5227D+00 1.7367D+00 Trust test= 1.50D+00 RLast= 5.79D-01 DXMaxT set to 1.74D+00 ITU= 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00533 0.01189 0.01569 0.01821 Eigenvalues --- 0.02899 0.03257 0.04174 0.04521 0.04774 Eigenvalues --- 0.05302 0.05657 0.05941 0.07564 0.08177 Eigenvalues --- 0.08525 0.09416 0.09520 0.09698 0.11812 Eigenvalues --- 0.12308 0.15895 0.16013 0.19015 0.19331 Eigenvalues --- 0.21632 0.24687 0.27247 0.27408 0.27729 Eigenvalues --- 0.27914 0.28349 0.30932 0.31187 0.31593 Eigenvalues --- 0.32281 0.32850 0.35246 0.35637 0.38772 Eigenvalues --- 0.43768 0.67525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.40226926D-05. EnCoef did 35 forward-backward iterations Rare condition: small coef for last iteration: -0.220D+01 DidBck=T Rises=F En-DIIS coefs: 0.47853 0.00000 0.35518 0.01310 0.15319 Iteration 1 RMS(Cart)= 0.00158472 RMS(Int)= 0.00148625 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00148625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08839 -0.00013 -0.00091 0.00020 -0.00071 2.08768 R2 2.09393 -0.00023 -0.00145 0.00107 -0.00038 2.09355 R3 2.90230 -0.00099 -0.00245 0.00169 -0.00002 2.90227 R4 2.91054 -0.00134 -0.00530 0.00417 0.00033 2.91087 R5 2.08839 -0.00026 -0.00177 0.00094 -0.00084 2.08755 R6 2.09339 -0.00013 -0.00076 0.00048 -0.00028 2.09311 R7 2.90328 -0.00011 0.00216 -0.00134 0.00034 2.90362 R8 2.09844 0.00012 0.00077 -0.00068 0.00009 2.09852 R9 2.09360 -0.00022 -0.00056 -0.00024 -0.00080 2.09280 R10 2.83301 0.00009 0.00480 -0.00314 0.00019 2.83320 R11 2.09823 0.00010 -0.00161 0.00086 -0.00075 2.09748 R12 2.09395 0.00032 0.00064 -0.00050 0.00014 2.09409 R13 2.83580 -0.00040 0.00013 -0.00004 0.00058 2.83639 R14 2.52435 0.00058 0.00221 -0.00112 0.00021 2.52456 R15 2.05641 0.00007 0.00059 -0.00086 -0.00026 2.05615 R16 2.05836 -0.00001 0.00130 -0.00130 0.00000 2.05836 A1 1.85665 -0.00012 -0.00210 -0.00077 -0.00162 1.85503 A2 1.91755 -0.00014 0.00815 -0.00611 -0.00028 1.91727 A3 1.91603 -0.00024 0.00611 -0.00370 -0.00015 1.91588 A4 1.90367 0.00033 0.00575 -0.00285 0.00128 1.90496 A5 1.90301 0.00038 0.00672 -0.00328 0.00197 1.90499 A6 1.96374 -0.00019 -0.02381 0.01581 -0.00120 1.96254 A7 1.92118 -0.00015 0.00599 -0.00493 -0.00046 1.92072 A8 1.91045 -0.00002 0.00229 -0.00065 0.00106 1.91151 A9 1.94333 0.00011 -0.01613 0.01144 -0.00112 1.94221 A10 1.85918 -0.00006 -0.00099 -0.00009 -0.00043 1.85875 A11 1.92209 -0.00024 0.00456 -0.00372 -0.00062 1.92146 A12 1.90564 0.00036 0.00483 -0.00259 0.00163 1.90726 A13 1.91694 0.00002 0.00055 0.00097 0.00117 1.91811 A14 1.91602 0.00012 0.00219 -0.00244 -0.00072 1.91530 A15 1.95438 -0.00016 -0.00425 0.00219 -0.00057 1.95381 A16 1.84993 -0.00005 -0.00041 -0.00017 -0.00038 1.84955 A17 1.89706 0.00015 0.00113 0.00027 0.00134 1.89840 A18 1.92651 -0.00008 0.00099 -0.00092 -0.00079 1.92572 A19 1.91149 0.00004 0.00562 -0.00410 0.00019 1.91168 A20 1.90844 -0.00029 0.00344 -0.00075 0.00036 1.90879 A21 1.98833 0.00024 -0.01816 0.01122 -0.00028 1.98805 A22 1.85068 -0.00005 -0.00213 -0.00052 -0.00168 1.84900 A23 1.89170 0.00016 0.00432 -0.00196 0.00061 1.89231 A24 1.90813 -0.00012 0.00771 -0.00471 0.00069 1.90882 A25 2.14796 -0.00048 -0.00295 0.00059 -0.00043 2.14753 A26 2.01016 0.00025 0.00148 -0.00040 0.00013 2.01029 A27 2.12495 0.00023 0.00150 -0.00021 0.00033 2.12528 A28 2.16254 -0.00009 -0.00495 0.00098 0.00001 2.16255 A29 1.99935 0.00003 0.00192 0.00009 0.00014 1.99949 A30 2.12126 0.00006 0.00271 -0.00098 -0.00015 2.12111 D1 -1.04564 -0.00003 0.05778 -0.05753 0.00104 -1.04460 D2 0.99224 -0.00020 0.06155 -0.06088 0.00088 0.99312 D3 3.10087 0.00031 0.05898 -0.05717 0.00290 3.10377 D4 0.98317 -0.00007 0.06356 -0.06354 -0.00033 0.98284 D5 3.02105 -0.00024 0.06733 -0.06688 -0.00049 3.02056 D6 -1.15351 0.00027 0.06476 -0.06318 0.00153 -1.15198 D7 3.09715 0.00050 0.06098 -0.05933 0.00227 3.09941 D8 -1.14816 0.00033 0.06475 -0.06267 0.00211 -1.14605 D9 0.96047 0.00084 0.06218 -0.05897 0.00413 0.96460 D10 -0.61989 0.00009 -0.08271 0.08326 0.00068 -0.61921 D11 1.40106 -0.00012 -0.08000 0.07992 -0.00103 1.40003 D12 -2.74151 -0.00032 -0.08031 0.08110 -0.00005 -2.74156 D13 -2.64747 0.00015 -0.08776 0.08814 0.00159 -2.64588 D14 -0.62652 -0.00005 -0.08505 0.08479 -0.00012 -0.62664 D15 1.51410 -0.00025 -0.08536 0.08598 0.00085 1.51495 D16 1.52136 -0.00039 -0.08460 0.08369 -0.00062 1.52075 D17 -2.74088 -0.00060 -0.08189 0.08035 -0.00233 -2.74320 D18 -0.60025 -0.00080 -0.08220 0.08153 -0.00135 -0.60161 D19 1.27812 -0.00024 -0.00875 0.00788 -0.00134 1.27678 D20 -2.97760 -0.00022 -0.00765 0.00682 -0.00154 -2.97914 D21 -0.83132 -0.00034 -0.00775 0.00542 -0.00346 -0.83478 D22 -0.85804 0.00005 -0.00841 0.00893 0.00043 -0.85761 D23 1.16943 0.00007 -0.00732 0.00787 0.00023 1.16966 D24 -2.96748 -0.00006 -0.00742 0.00647 -0.00169 -2.96916 D25 -2.89362 0.00005 -0.01284 0.01268 0.00035 -2.89327 D26 -0.86615 0.00007 -0.01174 0.01162 0.00015 -0.86600 D27 1.28013 -0.00005 -0.01184 0.01022 -0.00176 1.27836 D28 0.37565 -0.00025 -0.02316 0.02268 -0.00041 0.37524 D29 -2.78156 -0.00002 -0.01944 0.02116 0.00212 -2.77944 D30 -1.74527 -0.00027 -0.02188 0.01986 -0.00242 -1.74769 D31 1.38071 -0.00005 -0.01817 0.01834 0.00011 1.38082 D32 2.51598 -0.00025 -0.02259 0.02042 -0.00230 2.51368 D33 -0.64123 -0.00003 -0.01888 0.01890 0.00023 -0.64100 D34 0.13122 0.00040 0.05481 -0.05774 -0.00242 0.12881 D35 -3.01959 0.00027 0.04468 -0.04735 -0.00216 -3.02175 D36 -2.00132 0.00007 0.05612 -0.05858 -0.00292 -2.00424 D37 1.13105 -0.00006 0.04598 -0.04819 -0.00266 1.12839 D38 2.27202 0.00011 0.05193 -0.05439 -0.00162 2.27039 D39 -0.87879 -0.00002 0.04179 -0.04400 -0.00137 -0.88016 D40 -0.01819 0.00009 -0.00095 0.00379 0.00347 -0.01472 D41 3.13324 0.00023 0.00991 -0.00731 0.00320 3.13644 D42 3.14002 -0.00016 -0.00489 0.00541 0.00079 3.14081 D43 0.00827 -0.00002 0.00597 -0.00569 0.00051 0.00878 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.007688 0.001800 NO RMS Displacement 0.001587 0.001200 NO Predicted change in Energy=-1.202276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733199 -1.226216 0.210764 2 1 0 -1.286751 -2.075729 -0.227860 3 1 0 -0.685834 -1.416090 1.301201 4 6 0 0.693692 -1.185208 -0.355835 5 1 0 1.223488 -2.124457 -0.116148 6 1 0 0.651466 -1.121038 -1.460794 7 6 0 1.477122 0.017455 0.192588 8 1 0 1.748139 -0.160504 1.254694 9 1 0 2.435216 0.120124 -0.353293 10 6 0 -1.503820 0.083547 -0.041016 11 1 0 -1.997335 0.038671 -1.034188 12 1 0 -2.321397 0.177331 0.701116 13 6 0 0.687429 1.288712 0.102700 14 6 0 -0.644824 1.313469 0.006639 15 1 0 1.276630 2.202912 0.133852 16 1 0 -1.194314 2.252082 -0.052523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104755 0.000000 3 H 1.107858 1.770382 0.000000 4 C 1.535817 2.175215 2.168448 0.000000 5 H 2.177690 2.513196 2.481164 1.104682 0.000000 6 H 2.173123 2.487618 3.082863 1.107626 1.772606 7 C 2.536250 3.492447 2.821782 1.536531 2.178861 8 H 2.895267 3.882861 2.739139 2.180752 2.451851 9 H 3.488502 4.323256 3.852046 2.176420 2.561770 10 C 1.540366 2.178187 2.172455 2.556934 3.509863 11 H 2.178964 2.371873 3.048017 3.033095 3.986931 12 H 2.175491 2.647596 2.360966 3.473387 4.304922 13 C 2.890454 3.914859 3.261628 2.516063 3.461933 14 C 2.549406 3.457415 3.021269 2.857691 3.914716 15 H 3.975455 5.000852 4.279153 3.472602 4.334910 16 H 3.518594 4.332347 3.942919 3.933386 5.000391 6 7 8 9 10 6 H 0.000000 7 C 2.170610 0.000000 8 H 3.082076 1.110490 0.000000 9 H 2.439017 1.107462 1.771002 0.000000 10 C 2.848166 2.990812 3.509083 3.951565 0.000000 11 H 2.922851 3.684736 4.393999 4.485283 1.109938 12 H 3.898400 3.835740 4.120886 4.872414 1.108145 13 C 2.872751 1.499263 2.133642 2.151346 2.504926 14 C 3.124188 2.493368 3.075144 3.322691 1.500951 15 H 3.739300 2.195420 2.657883 2.432619 3.500456 16 H 4.094883 3.491448 4.023360 4.220095 2.190542 11 12 13 14 15 11 H 0.000000 12 H 1.770741 0.000000 13 C 3.172235 3.262867 0.000000 14 C 2.130191 2.141028 1.335941 0.000000 15 H 4.094766 4.167801 1.088067 2.121151 0.000000 16 H 2.551019 2.478483 2.119701 1.089236 2.478451 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 -0.748414 -1.194081 0.253133 2 1 0 -1.321450 -2.051853 -0.142266 3 1 0 -0.696193 -1.334818 1.350773 4 6 0 0.674548 -1.206684 -0.324582 5 1 0 1.188197 -2.144099 -0.045762 6 1 0 0.624956 -1.192261 -1.431004 7 6 0 1.484998 0.004361 0.162725 8 1 0 1.760830 -0.130107 1.229975 9 1 0 2.440599 0.063381 -0.393886 10 6 0 -1.495871 0.117508 -0.053088 11 1 0 -1.997863 0.036879 -1.039731 12 1 0 -2.305712 0.260940 0.689590 13 6 0 0.719000 1.285259 0.020118 14 6 0 -0.613247 1.331432 -0.067781 15 1 0 1.325741 2.188328 0.005272 16 1 0 -1.145194 2.276842 -0.166106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6930994 4.5313841 2.5279026 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 146.3034936906 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000107 -0.000121 0.001780 Ang= -0.20 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) = -0.581009792137E-02 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 0.000761891 0.001542222 0.001810792 2 1 -0.000183423 -0.000070339 0.000084952 3 1 0.000021035 0.000043768 -0.000201707 4 6 -0.001479223 0.000769780 -0.000938702 5 1 -0.000034995 -0.000071870 -0.000125571 6 1 -0.000078306 -0.000123763 0.000140805 7 6 0.000087426 -0.000791069 0.000167348 8 1 0.000028667 0.000040571 0.000015839 9 1 0.000030710 0.000013231 -0.000023800 10 6 0.001700895 -0.000931099 -0.001623738 11 1 -0.000028330 -0.000024077 -0.000292718 12 1 -0.000337823 -0.000173229 0.000063042 13 6 0.000544013 0.000232238 0.000191755 14 6 -0.001052336 -0.000520515 0.000725927 15 1 0.000043102 0.000111764 -0.000019055 16 1 -0.000023304 -0.000047615 0.000024830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810792 RMS 0.000639981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483863 RMS 0.000295616 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 DE= -1.22D-05 DEPred=-1.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 2.9207D+00 3.9354D-02 Trust test= 1.01D+00 RLast= 1.31D-02 DXMaxT set to 1.74D+00 ITU= 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00551 0.01126 0.01610 0.01826 Eigenvalues --- 0.02909 0.03271 0.04300 0.04549 0.04740 Eigenvalues --- 0.05141 0.05296 0.05762 0.07542 0.08169 Eigenvalues --- 0.08529 0.09418 0.09519 0.09723 0.11786 Eigenvalues --- 0.12303 0.15903 0.16017 0.18992 0.19322 Eigenvalues --- 0.21661 0.24541 0.27172 0.27569 0.27757 Eigenvalues --- 0.28307 0.28525 0.30900 0.31093 0.32143 Eigenvalues --- 0.32779 0.33088 0.35303 0.35751 0.38726 Eigenvalues --- 0.43700 0.67162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.09427800D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.01505 0.00060 0.49705 0.48658 0.00072 Iteration 1 RMS(Cart)= 0.05478869 RMS(Int)= 0.00221567 Iteration 2 RMS(Cart)= 0.00202271 RMS(Int)= 0.00154973 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00154973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08768 0.00011 -0.00047 0.00039 -0.00008 2.08761 R2 2.09355 -0.00021 -0.00161 0.00170 0.00010 2.09364 R3 2.90227 -0.00099 -0.00221 0.00223 0.00091 2.90318 R4 2.91087 -0.00148 -0.00543 0.00611 0.00219 2.91306 R5 2.08755 0.00002 -0.00154 0.00113 -0.00040 2.08714 R6 2.09311 -0.00014 -0.00098 0.00174 0.00076 2.09388 R7 2.90362 -0.00021 0.00202 -0.00174 -0.00018 2.90344 R8 2.09852 0.00002 0.00074 -0.00085 -0.00011 2.09841 R9 2.09280 0.00004 -0.00016 -0.00038 -0.00055 2.09225 R10 2.83320 0.00007 0.00521 -0.00475 -0.00106 2.83213 R11 2.09748 0.00028 -0.00187 0.00087 -0.00100 2.09648 R12 2.09409 0.00028 0.00059 0.00110 0.00169 2.09578 R13 2.83639 -0.00064 0.00025 -0.00032 0.00034 2.83673 R14 2.52456 0.00046 0.00219 -0.00143 -0.00024 2.52432 R15 2.05615 0.00012 0.00081 -0.00162 -0.00081 2.05534 R16 2.05836 -0.00003 0.00174 -0.00167 0.00007 2.05843 A1 1.85503 -0.00005 -0.00166 -0.00153 -0.00179 1.85323 A2 1.91727 -0.00011 0.01112 -0.01453 -0.00587 1.91140 A3 1.91588 -0.00024 0.00880 -0.01042 -0.00432 1.91155 A4 1.90496 0.00028 0.00474 -0.00566 -0.00269 1.90227 A5 1.90499 0.00027 0.00593 -0.00729 -0.00302 1.90196 A6 1.96254 -0.00014 -0.02798 0.03728 0.01660 1.97914 A7 1.92072 -0.00009 0.00844 -0.01044 -0.00371 1.91701 A8 1.91151 -0.00006 0.00164 -0.00122 -0.00012 1.91139 A9 1.94221 0.00011 -0.01892 0.02266 0.00755 1.94976 A10 1.85875 -0.00004 -0.00057 -0.00064 -0.00049 1.85826 A11 1.92146 -0.00021 0.00639 -0.00665 -0.00175 1.91971 A12 1.90726 0.00028 0.00364 -0.00478 -0.00185 1.90541 A13 1.91811 -0.00003 -0.00006 0.00231 0.00190 1.92001 A14 1.91530 0.00017 0.00275 -0.00280 -0.00048 1.91483 A15 1.95381 -0.00018 -0.00482 -0.00151 -0.00494 1.94887 A16 1.84955 -0.00003 -0.00014 0.00065 0.00069 1.85024 A17 1.89840 0.00011 0.00054 0.00184 0.00245 1.90085 A18 1.92572 -0.00002 0.00196 -0.00030 0.00073 1.92645 A19 1.91168 0.00003 0.00619 -0.00760 -0.00286 1.90883 A20 1.90879 -0.00031 0.00488 -0.00536 -0.00285 1.90594 A21 1.98805 0.00027 -0.02220 0.02798 0.01265 2.00070 A22 1.84900 0.00002 -0.00145 -0.00090 -0.00131 1.84769 A23 1.89231 0.00013 0.00431 -0.00184 0.00062 1.89293 A24 1.90882 -0.00016 0.00935 -0.01428 -0.00725 1.90157 A25 2.14753 -0.00043 -0.00348 -0.00299 -0.00463 2.14290 A26 2.01029 0.00024 0.00174 0.00203 0.00285 2.01314 A27 2.12528 0.00019 0.00177 0.00099 0.00183 2.12711 A28 2.16255 -0.00009 -0.00614 0.00408 0.00186 2.16441 A29 1.99949 0.00000 0.00232 -0.00177 -0.00127 1.99822 A30 2.12111 0.00009 0.00340 -0.00214 -0.00056 2.12055 D1 -1.04460 -0.00003 0.06886 -0.12852 -0.05879 -1.10339 D2 0.99312 -0.00016 0.07421 -0.13607 -0.06161 0.93151 D3 3.10377 0.00022 0.06799 -0.12822 -0.05911 3.04466 D4 0.98284 0.00001 0.07644 -0.14180 -0.06574 0.91710 D5 3.02056 -0.00012 0.08180 -0.14936 -0.06856 2.95199 D6 -1.15198 0.00026 0.07558 -0.14151 -0.06606 -1.21804 D7 3.09941 0.00046 0.06948 -0.13047 -0.06048 3.03894 D8 -1.14605 0.00032 0.07484 -0.13803 -0.06329 -1.20935 D9 0.96460 0.00071 0.06862 -0.13018 -0.06079 0.90381 D10 -0.61921 0.00005 -0.09766 0.22243 0.12485 -0.49436 D11 1.40003 -0.00008 -0.09294 0.21408 0.12010 1.52013 D12 -2.74156 -0.00033 -0.09290 0.21113 0.11740 -2.62416 D13 -2.64588 0.00009 -0.10443 0.23430 0.13112 -2.51476 D14 -0.62664 -0.00004 -0.09971 0.22595 0.12637 -0.50027 D15 1.51495 -0.00029 -0.09966 0.22300 0.12367 1.63862 D16 1.52075 -0.00036 -0.09676 0.22204 0.12567 1.64641 D17 -2.74320 -0.00049 -0.09204 0.21368 0.12092 -2.62229 D18 -0.60161 -0.00074 -0.09200 0.21074 0.11821 -0.48339 D19 1.27678 -0.00019 -0.01078 -0.01151 -0.02285 1.25393 D20 -2.97914 -0.00015 -0.00939 -0.01101 -0.02119 -3.00033 D21 -0.83478 -0.00019 -0.00824 -0.01443 -0.02397 -0.85875 D22 -0.85761 -0.00001 -0.01287 -0.00903 -0.02205 -0.87965 D23 1.16966 0.00003 -0.01149 -0.00853 -0.02038 1.14928 D24 -2.96916 0.00000 -0.01033 -0.01195 -0.02317 -2.99233 D25 -2.89327 -0.00001 -0.01823 -0.00165 -0.01937 -2.91263 D26 -0.86600 0.00003 -0.01684 -0.00115 -0.01771 -0.88370 D27 1.27836 0.00000 -0.01569 -0.00457 -0.02049 1.25787 D28 0.37524 -0.00026 -0.02424 0.07305 0.04885 0.42409 D29 -2.77944 -0.00009 -0.02212 0.07536 0.05363 -2.72581 D30 -1.74769 -0.00018 -0.02143 0.06987 0.04799 -1.69969 D31 1.38082 -0.00001 -0.01931 0.07217 0.05277 1.43359 D32 2.51368 -0.00019 -0.02267 0.06819 0.04533 2.55902 D33 -0.64100 -0.00002 -0.02055 0.07049 0.05011 -0.59089 D34 0.12881 0.00042 0.06311 -0.16502 -0.10152 0.02729 D35 -3.02175 0.00030 0.05016 -0.14419 -0.09362 -3.11537 D36 -2.00424 0.00010 0.06635 -0.17275 -0.10690 -2.11114 D37 1.12839 -0.00003 0.05340 -0.15191 -0.09900 1.02939 D38 2.27039 0.00009 0.06037 -0.16308 -0.10184 2.16855 D39 -0.88016 -0.00004 0.04741 -0.14225 -0.09395 -0.97411 D40 -0.01472 0.00004 -0.00379 0.01784 0.01469 -0.00002 D41 3.13644 0.00018 0.01010 -0.00439 0.00627 -3.14048 D42 3.14081 -0.00014 -0.00604 0.01539 0.00960 -3.13277 D43 0.00878 -0.00001 0.00784 -0.00685 0.00118 0.00996 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.201524 0.001800 NO RMS Displacement 0.054777 0.001200 NO Predicted change in Energy=-5.546952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735990 -1.235840 0.178124 2 1 0 -1.283474 -2.052475 -0.325623 3 1 0 -0.715439 -1.496097 1.254834 4 6 0 0.705392 -1.181668 -0.350743 5 1 0 1.232789 -2.118607 -0.098061 6 1 0 0.691643 -1.117384 -1.456822 7 6 0 1.473622 0.022578 0.215164 8 1 0 1.701812 -0.142960 1.289215 9 1 0 2.452302 0.114136 -0.294379 10 6 0 -1.504618 0.088067 -0.002943 11 1 0 -2.083319 0.051122 -0.948740 12 1 0 -2.254756 0.188165 0.807758 13 6 0 0.691412 1.293252 0.075028 14 6 0 -0.640682 1.315523 -0.022049 15 1 0 1.283309 2.205677 0.065402 16 1 0 -1.188294 2.251571 -0.124269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104714 0.000000 3 H 1.107909 1.769199 0.000000 4 C 1.536299 2.171295 2.166911 0.000000 5 H 2.175234 2.527397 2.452231 1.104469 0.000000 6 H 2.173756 2.460710 3.078373 1.108031 1.772433 7 C 2.543103 3.492832 2.859943 1.536436 2.177335 8 H 2.893404 3.894340 2.770428 2.182024 2.459208 9 H 3.494409 4.318704 3.876531 2.175771 2.551646 10 C 1.541526 2.175993 2.171263 2.572418 3.517365 11 H 2.177473 2.335197 3.020053 3.107134 4.053141 12 H 2.175059 2.692286 2.325105 3.461364 4.278396 13 C 2.905926 3.905712 3.339407 2.511315 3.458877 14 C 2.560977 3.442201 3.088887 2.855856 3.912661 15 H 3.991780 4.987297 4.371827 3.461397 4.327668 16 H 3.529597 4.309804 4.021260 3.927399 4.996077 6 7 8 9 10 6 H 0.000000 7 C 2.169457 0.000000 8 H 3.083936 1.110432 0.000000 9 H 2.442915 1.107173 1.771187 0.000000 10 C 2.896625 2.986933 3.464714 3.967723 0.000000 11 H 3.053517 3.742635 4.401515 4.583014 1.109410 12 H 3.938787 3.778807 3.999485 4.834933 1.109037 13 C 2.856174 1.498700 2.134915 2.151164 2.506212 14 C 3.122930 2.489629 3.055137 3.329270 1.501132 15 H 3.702697 2.196490 2.681223 2.422918 3.501640 16 H 4.081632 3.488470 4.010540 4.225104 2.189870 11 12 13 14 15 11 H 0.000000 12 H 1.770157 0.000000 13 C 3.207822 3.230792 0.000000 14 C 2.130415 2.136528 1.335812 0.000000 15 H 4.123685 4.139970 1.087637 2.121736 0.000000 16 H 2.514518 2.502730 2.119290 1.089273 2.479295 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 -0.785490 -1.187126 0.213134 2 1 0 -1.373501 -1.996114 -0.256094 3 1 0 -0.769153 -1.407098 1.298862 4 6 0 0.653012 -1.219593 -0.325266 5 1 0 1.138647 -2.169632 -0.039898 6 1 0 0.634261 -1.196670 -1.432901 7 6 0 1.479772 -0.031519 0.190083 8 1 0 1.707854 -0.166623 1.268407 9 1 0 2.457927 -0.004582 -0.327912 10 6 0 -1.493815 0.163034 -0.014123 11 1 0 -2.080401 0.117049 -0.954652 12 1 0 -2.232708 0.328268 0.796247 13 6 0 0.755731 1.267680 0.005832 14 6 0 -0.574601 1.347709 -0.084760 15 1 0 1.388806 2.150799 -0.041829 16 1 0 -1.079387 2.303488 -0.219634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6801527 4.5263745 2.5191798 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 146.2216438838 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.002572 0.001082 0.013153 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) = -0.524691976480E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 0.001162873 0.001885778 0.002501038 2 1 -0.000317863 -0.000308543 0.000071887 3 1 0.000163576 0.000134208 -0.000152964 4 6 -0.001841646 0.001158727 -0.001238356 5 1 0.000075926 -0.000311193 -0.000166984 6 1 -0.000195391 -0.000004310 0.000293051 7 6 -0.000123632 -0.000969258 0.000227038 8 1 -0.000078047 0.000006279 -0.000044144 9 1 0.000188082 -0.000049468 0.000009408 10 6 0.002054056 -0.000764926 -0.002235340 11 1 -0.000095588 0.000039507 -0.000478937 12 1 -0.000259838 -0.000193228 -0.000037163 13 6 0.000345359 0.000177179 0.000095061 14 6 -0.001033753 -0.000948116 0.001156894 15 1 0.000061434 0.000195319 -0.000062798 16 1 -0.000105548 -0.000047953 0.000062309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501038 RMS 0.000825177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686842 RMS 0.000381498 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 15 16 17 18 DE= 5.63D-04 DEPred=-5.55D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 5.02D-01 DXMaxT set to 8.68D-01 ITU= -1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00402 0.01058 0.01568 0.01772 Eigenvalues --- 0.02892 0.03196 0.04138 0.04224 0.04625 Eigenvalues --- 0.04883 0.05244 0.05784 0.07639 0.08315 Eigenvalues --- 0.08644 0.09293 0.09624 0.09990 0.11683 Eigenvalues --- 0.12343 0.15809 0.16029 0.19138 0.19555 Eigenvalues --- 0.21539 0.24531 0.25960 0.27351 0.27779 Eigenvalues --- 0.28303 0.29796 0.30382 0.31188 0.32317 Eigenvalues --- 0.32487 0.33941 0.34807 0.35627 0.38458 Eigenvalues --- 0.42594 0.65632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.13232989D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00396 0.00000 0.00000 0.50771 0.48833 Iteration 1 RMS(Cart)= 0.00619360 RMS(Int)= 0.00305170 Iteration 2 RMS(Cart)= 0.00003023 RMS(Int)= 0.00305160 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00305160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08761 0.00035 -0.00037 0.00245 0.00208 2.08969 R2 2.09364 -0.00018 -0.00172 0.00122 -0.00050 2.09315 R3 2.90318 -0.00139 -0.00312 0.00125 -0.00047 2.90272 R4 2.91306 -0.00169 -0.00761 0.00481 0.00016 2.91322 R5 2.08714 0.00026 -0.00113 0.00267 0.00154 2.08868 R6 2.09388 -0.00029 -0.00175 0.00050 -0.00125 2.09262 R7 2.90344 -0.00048 0.00219 -0.00251 -0.00137 2.90207 R8 2.09841 -0.00006 0.00084 -0.00179 -0.00095 2.09746 R9 2.09225 0.00016 0.00038 0.00034 0.00072 2.09297 R10 2.83213 0.00005 0.00628 -0.00317 0.00015 2.83228 R11 2.09648 0.00046 -0.00089 0.00206 0.00117 2.09766 R12 2.09578 0.00013 -0.00106 0.00141 0.00035 2.09612 R13 2.83673 -0.00120 -0.00010 -0.00221 -0.00123 2.83550 R14 2.52432 0.00022 0.00243 -0.00103 -0.00029 2.52403 R15 2.05534 0.00020 0.00161 -0.00163 -0.00003 2.05531 R16 2.05843 0.00001 0.00167 -0.00171 -0.00004 2.05839 A1 1.85323 -0.00005 0.00008 -0.00291 -0.00031 1.85292 A2 1.91140 -0.00014 0.01693 -0.01134 0.00103 1.91243 A3 1.91155 -0.00027 0.01310 -0.00665 0.00132 1.91287 A4 1.90227 0.00028 0.00742 -0.00404 -0.00012 1.90215 A5 1.90196 0.00037 0.00895 -0.00511 0.00073 1.90269 A6 1.97914 -0.00017 -0.04446 0.02811 -0.00252 1.97662 A7 1.91701 -0.00010 0.01214 -0.00650 0.00261 1.91962 A8 1.91139 -0.00007 0.00176 -0.00141 -0.00088 1.91051 A9 1.94976 0.00006 -0.02641 0.01830 -0.00091 1.94886 A10 1.85826 -0.00002 -0.00010 -0.00153 -0.00035 1.85791 A11 1.91971 -0.00022 0.00813 -0.00434 0.00085 1.92056 A12 1.90541 0.00035 0.00548 -0.00551 -0.00133 1.90408 A13 1.92001 -0.00011 -0.00194 0.00095 -0.00166 1.91836 A14 1.91483 0.00019 0.00322 -0.00097 0.00125 1.91608 A15 1.94887 -0.00019 0.00006 -0.00259 0.00046 1.94933 A16 1.85024 -0.00003 -0.00082 0.00072 0.00029 1.85053 A17 1.90085 0.00016 -0.00188 0.00058 -0.00145 1.89940 A18 1.92645 0.00000 0.00124 0.00151 0.00106 1.92751 A19 1.90883 0.00009 0.00904 -0.00386 0.00209 1.91091 A20 1.90594 -0.00038 0.00772 -0.00304 0.00005 1.90600 A21 2.00070 0.00036 -0.03475 0.01984 -0.00102 1.99968 A22 1.84769 0.00004 -0.00018 -0.00181 0.00000 1.84769 A23 1.89293 0.00013 0.00373 0.00078 0.00062 1.89355 A24 1.90157 -0.00026 0.01651 -0.01353 -0.00167 1.89990 A25 2.14290 -0.00051 0.00108 -0.00481 0.00038 2.14328 A26 2.01314 0.00032 -0.00107 0.00312 0.00001 2.01315 A27 2.12711 0.00019 -0.00003 0.00169 -0.00040 2.12671 A28 2.16441 -0.00005 -0.00800 -0.00052 -0.00017 2.16424 A29 1.99822 -0.00009 0.00359 0.00050 0.00013 1.99835 A30 2.12055 0.00014 0.00396 0.00004 0.00004 2.12059 D1 -1.10339 0.00000 0.12702 -0.11741 0.01121 -1.09219 D2 0.93151 -0.00012 0.13517 -0.12383 0.01177 0.94328 D3 3.04466 0.00031 0.12647 -0.11976 0.00891 3.05358 D4 0.91710 0.00003 0.14146 -0.12942 0.01133 0.92843 D5 2.95199 -0.00010 0.14961 -0.13584 0.01190 2.96390 D6 -1.21804 0.00033 0.14091 -0.13178 0.00904 -1.20899 D7 3.03894 0.00058 0.12932 -0.12003 0.01050 3.04944 D8 -1.20935 0.00045 0.13747 -0.12645 0.01106 -1.19828 D9 0.90381 0.00088 0.12876 -0.12239 0.00821 0.91202 D10 -0.49436 0.00003 -0.22110 0.20730 -0.01352 -0.50788 D11 1.52013 -0.00008 -0.21168 0.20132 -0.01234 1.50779 D12 -2.62416 -0.00046 -0.20900 0.19531 -0.01520 -2.63936 D13 -2.51476 0.00004 -0.23406 0.21731 -0.01429 -2.52905 D14 -0.50027 -0.00008 -0.22465 0.21133 -0.01311 -0.51338 D15 1.63862 -0.00046 -0.22196 0.20532 -0.01596 1.62266 D16 1.64641 -0.00047 -0.22101 0.20732 -0.01298 1.63344 D17 -2.62229 -0.00059 -0.21160 0.20134 -0.01179 -2.63408 D18 -0.48339 -0.00096 -0.20891 0.19533 -0.01465 -0.49804 D19 1.25393 -0.00025 0.01182 -0.01220 -0.00129 1.25264 D20 -3.00033 -0.00025 0.01156 -0.01134 -0.00117 -3.00150 D21 -0.85875 -0.00025 0.01546 -0.01186 0.00137 -0.85738 D22 -0.87965 -0.00002 0.00891 -0.01335 -0.00459 -0.88424 D23 1.14928 -0.00001 0.00865 -0.01249 -0.00448 1.14480 D24 -2.99233 -0.00001 0.01255 -0.01301 -0.00194 -2.99427 D25 -2.91263 -0.00007 0.00092 -0.00583 -0.00388 -2.91651 D26 -0.88370 -0.00006 0.00066 -0.00497 -0.00376 -0.88747 D27 1.25787 -0.00006 0.00456 -0.00549 -0.00122 1.25665 D28 0.42409 -0.00032 -0.07258 0.06792 -0.00438 0.41971 D29 -2.72581 -0.00013 -0.07518 0.06774 -0.00661 -2.73242 D30 -1.69969 -0.00016 -0.06892 0.06801 -0.00162 -1.70131 D31 1.43359 0.00003 -0.07153 0.06784 -0.00384 1.42975 D32 2.55902 -0.00021 -0.06753 0.06595 -0.00171 2.55730 D33 -0.59089 -0.00002 -0.07014 0.06578 -0.00394 -0.59483 D34 0.02729 0.00056 0.16348 -0.15122 0.01295 0.04024 D35 -3.11537 0.00040 0.14271 -0.13257 0.01094 -3.10443 D36 -2.11114 0.00010 0.17201 -0.16045 0.01048 -2.10066 D37 1.02939 -0.00006 0.15124 -0.14180 0.00847 1.03786 D38 2.16855 0.00012 0.16104 -0.15160 0.01103 2.17958 D39 -0.97411 -0.00004 0.14027 -0.13296 0.00902 -0.96509 D40 -0.00002 0.00002 -0.01828 0.01417 -0.00292 -0.00294 D41 -3.14048 0.00019 0.00395 -0.00574 -0.00077 -3.14125 D42 -3.13277 -0.00018 -0.01550 0.01435 -0.00056 -3.13333 D43 0.00996 -0.00002 0.00673 -0.00556 0.00159 0.01155 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.023995 0.001800 NO RMS Displacement 0.006208 0.001200 NO Predicted change in Energy=-7.694569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735210 -1.235017 0.182312 2 1 0 -1.283813 -2.057575 -0.312925 3 1 0 -0.710608 -1.486205 1.260819 4 6 0 0.704175 -1.181868 -0.351356 5 1 0 1.233747 -2.119905 -0.103794 6 1 0 0.685706 -1.114466 -1.456518 7 6 0 1.473755 0.021509 0.212589 8 1 0 1.702934 -0.145494 1.285682 9 1 0 2.452106 0.113648 -0.298304 10 6 0 -1.504075 0.087553 -0.008000 11 1 0 -2.075493 0.050161 -0.958923 12 1 0 -2.260775 0.188766 0.796692 13 6 0 0.690915 1.292412 0.077274 14 6 0 -0.641057 1.314958 -0.019312 15 1 0 1.282232 2.205237 0.072918 16 1 0 -1.188831 2.251346 -0.117257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105815 0.000000 3 H 1.107645 1.769660 0.000000 4 C 1.536052 2.172657 2.166412 0.000000 5 H 2.177540 2.527001 2.458508 1.105282 0.000000 6 H 2.172395 2.465008 3.077629 1.107369 1.772320 7 C 2.541516 3.493271 2.853670 1.535709 2.177925 8 H 2.889470 3.890020 2.761035 2.179789 2.459487 9 H 3.494120 4.321055 3.872100 2.176336 2.551665 10 C 1.541610 2.177859 2.171683 2.570153 3.518198 11 H 2.179554 2.342353 3.024993 3.100578 4.048642 12 H 2.175308 2.689191 2.328939 3.462308 4.283984 13 C 2.903922 3.908224 3.329529 2.511166 3.459965 14 C 2.559666 3.445769 3.080599 2.855528 3.914117 15 H 3.989660 4.990494 4.359962 3.462172 4.329022 16 H 3.528490 4.314407 4.012117 3.927497 4.997690 6 7 8 9 10 6 H 0.000000 7 C 2.167343 0.000000 8 H 3.081123 1.109928 0.000000 9 H 2.443337 1.107552 1.771277 0.000000 10 C 2.887593 2.986720 3.465953 3.966904 0.000000 11 H 3.037791 3.737703 4.399209 4.575981 1.110032 12 H 3.931554 3.783632 4.007722 4.838999 1.109220 13 C 2.854050 1.498781 2.133543 2.152286 2.505382 14 C 3.118968 2.489823 3.054542 3.329961 1.500484 15 H 3.703437 2.196556 2.678380 2.425109 3.500663 16 H 4.078750 3.488601 4.009412 4.225986 2.189364 11 12 13 14 15 11 H 0.000000 12 H 1.770798 0.000000 13 C 3.204669 3.232348 0.000000 14 C 2.130771 2.134868 1.335659 0.000000 15 H 4.121088 4.140399 1.087623 2.121354 0.000000 16 H 2.517894 2.497720 2.119161 1.089253 2.478799 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 -0.775818 -1.191527 0.217963 2 1 0 -1.359310 -2.010565 -0.241973 3 1 0 -0.753177 -1.401874 1.305216 4 6 0 0.660671 -1.214873 -0.325552 5 1 0 1.155407 -2.162575 -0.044934 6 1 0 0.636872 -1.189301 -1.432370 7 6 0 1.480165 -0.021532 0.187059 8 1 0 1.710436 -0.155974 1.264482 9 1 0 2.457644 0.012840 -0.332579 10 6 0 -1.494406 0.151628 -0.018950 11 1 0 -2.073664 0.099968 -0.964446 12 1 0 -2.240830 0.312992 0.785526 13 6 0 0.746013 1.272689 0.007178 14 6 0 -0.584756 1.343238 -0.082618 15 1 0 1.372078 2.161011 -0.035830 16 1 0 -1.096667 2.295746 -0.213565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6824856 4.5289206 2.5209382 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 146.2414060998 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000187 -0.000145 -0.003630 Ang= 0.42 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) = -0.532544561082E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000831436 0.001543954 0.002160910 2 1 -0.000049036 0.000202827 0.000266988 3 1 0.000076816 0.000116832 -0.000040039 4 6 -0.001722695 0.000666569 -0.001469434 5 1 -0.000256476 0.000053007 -0.000128932 6 1 -0.000182908 -0.000149171 -0.000164307 7 6 0.000124369 -0.000693307 0.000400526 8 1 0.000161451 0.000014831 0.000293980 9 1 -0.000060909 -0.000030014 0.000047364 10 6 0.001547781 -0.001114567 -0.002022142 11 1 0.000170526 -0.000071070 -0.000200915 12 1 -0.000339907 -0.000362082 -0.000109818 13 6 0.000653481 0.000279828 0.000152089 14 6 -0.000963553 -0.000656574 0.000822714 15 1 0.000116319 0.000196428 -0.000095084 16 1 -0.000106694 0.000002509 0.000086100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160910 RMS 0.000723142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929016 RMS 0.000373861 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 15 16 17 18 19 DE= -7.85D-05 DEPred=-7.69D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.4604D+00 1.8076D-01 Trust test= 1.02D+00 RLast= 6.03D-02 DXMaxT set to 8.68D-01 ITU= 1 -1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00282 0.01070 0.01580 0.01763 Eigenvalues --- 0.02921 0.03197 0.04129 0.04314 0.04637 Eigenvalues --- 0.04923 0.05252 0.05814 0.07614 0.08361 Eigenvalues --- 0.08636 0.09314 0.09579 0.10119 0.11656 Eigenvalues --- 0.12310 0.15810 0.16027 0.19076 0.19491 Eigenvalues --- 0.21541 0.24246 0.26046 0.27398 0.27741 Eigenvalues --- 0.28353 0.30124 0.30803 0.31550 0.32318 Eigenvalues --- 0.32689 0.34098 0.35036 0.35695 0.38476 Eigenvalues --- 0.42440 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.00413879D-05. Rare condition: small coef for last iteration: -0.300D+01 DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13202420 RMS(Int)= 0.12810905 Iteration 2 RMS(Cart)= 0.09642170 RMS(Int)= 0.04244698 Iteration 3 RMS(Cart)= 0.03975376 RMS(Int)= 0.00912239 Iteration 4 RMS(Cart)= 0.00131580 RMS(Int)= 0.00903925 Iteration 5 RMS(Cart)= 0.00000305 RMS(Int)= 0.00903925 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00903925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08969 -0.00025 0.00000 0.00222 0.00222 2.09191 R2 2.09315 -0.00006 0.00000 -0.00272 -0.00272 2.09042 R3 2.90272 -0.00126 0.00000 -0.00255 -0.00479 2.89793 R4 2.91322 -0.00193 0.00000 -0.01156 -0.02054 2.89268 R5 2.08868 -0.00020 0.00000 0.00301 0.00301 2.09169 R6 2.09262 0.00016 0.00000 -0.00389 -0.00389 2.08874 R7 2.90207 0.00009 0.00000 0.00061 0.00428 2.90635 R8 2.09746 0.00032 0.00000 -0.00028 -0.00028 2.09718 R9 2.09297 -0.00008 0.00000 0.00309 0.00309 2.09606 R10 2.83228 0.00007 0.00000 0.00182 0.01032 2.84260 R11 2.09766 0.00009 0.00000 0.00386 0.00386 2.10152 R12 2.09612 0.00012 0.00000 -0.00474 -0.00474 2.09138 R13 2.83550 -0.00062 0.00000 -0.00026 -0.00451 2.83099 R14 2.52403 0.00056 0.00000 0.00062 0.00445 2.52848 R15 2.05531 0.00023 0.00000 0.00295 0.00295 2.05826 R16 2.05839 0.00005 0.00000 -0.00102 -0.00102 2.05737 A1 1.85292 -0.00002 0.00000 0.00747 0.00132 1.85425 A2 1.91243 -0.00018 0.00000 0.02176 0.03389 1.94632 A3 1.91287 -0.00034 0.00000 0.01434 0.02931 1.94218 A4 1.90215 0.00033 0.00000 0.01318 0.02161 1.92376 A5 1.90269 0.00030 0.00000 0.01295 0.01898 1.92167 A6 1.97662 -0.00008 0.00000 -0.06515 -0.10032 1.87630 A7 1.91962 -0.00021 0.00000 0.01300 0.01935 1.93897 A8 1.91051 -0.00006 0.00000 -0.00050 0.00387 1.91438 A9 1.94886 0.00006 0.00000 -0.02234 -0.04044 1.90842 A10 1.85791 -0.00003 0.00000 0.00154 -0.00138 1.85653 A11 1.92056 -0.00020 0.00000 0.00168 0.01131 1.93186 A12 1.90408 0.00044 0.00000 0.00778 0.00897 1.91306 A13 1.91836 0.00003 0.00000 -0.00713 -0.00351 1.91484 A14 1.91608 0.00016 0.00000 -0.00111 0.00267 1.91875 A15 1.94933 -0.00026 0.00000 0.02929 0.01610 1.96542 A16 1.85053 -0.00007 0.00000 -0.00306 -0.00485 1.84567 A17 1.89940 0.00017 0.00000 -0.01133 -0.00825 1.89115 A18 1.92751 -0.00002 0.00000 -0.00859 -0.00355 1.92396 A19 1.91091 -0.00005 0.00000 0.00985 0.01667 1.92758 A20 1.90600 -0.00041 0.00000 0.01030 0.02592 1.93192 A21 1.99968 0.00032 0.00000 -0.04725 -0.08815 1.91153 A22 1.84769 0.00004 0.00000 0.00532 -0.00026 1.84743 A23 1.89355 0.00017 0.00000 -0.00256 0.00819 1.90174 A24 1.89990 -0.00009 0.00000 0.02828 0.04285 1.94275 A25 2.14328 -0.00057 0.00000 0.02544 0.01004 2.15331 A26 2.01315 0.00030 0.00000 -0.01566 -0.00813 2.00502 A27 2.12671 0.00027 0.00000 -0.00997 -0.00233 2.12438 A28 2.16424 -0.00004 0.00000 -0.00388 -0.03156 2.13268 A29 1.99835 -0.00007 0.00000 0.00497 0.01842 2.01677 A30 2.12059 0.00011 0.00000 -0.00118 0.01257 2.13317 D1 -1.09219 -0.00004 0.00000 0.23805 0.23409 -0.85810 D2 0.94328 -0.00023 0.00000 0.24713 0.24615 1.18943 D3 3.05358 0.00032 0.00000 0.24206 0.23415 -2.99546 D4 0.92843 0.00003 0.00000 0.26643 0.26858 1.19701 D5 2.96390 -0.00016 0.00000 0.27551 0.28064 -3.03865 D6 -1.20899 0.00039 0.00000 0.27044 0.26864 -0.94035 D7 3.04944 0.00059 0.00000 0.24892 0.24228 -2.99147 D8 -1.19828 0.00040 0.00000 0.25800 0.25434 -0.94394 D9 0.91202 0.00095 0.00000 0.25293 0.24235 1.15436 D10 -0.50788 0.00003 0.00000 -0.54494 -0.54710 -1.05498 D11 1.50779 -0.00017 0.00000 -0.52735 -0.52257 0.98521 D12 -2.63936 -0.00037 0.00000 -0.51580 -0.51010 3.13372 D13 -2.52905 0.00008 0.00000 -0.56912 -0.57715 -3.10620 D14 -0.51338 -0.00013 0.00000 -0.55153 -0.55263 -1.06601 D15 1.62266 -0.00033 0.00000 -0.53998 -0.54016 1.08250 D16 1.63344 -0.00050 0.00000 -0.55172 -0.55248 1.08096 D17 -2.63408 -0.00071 0.00000 -0.53413 -0.52796 3.12115 D18 -0.49804 -0.00091 0.00000 -0.52258 -0.51549 -1.01353 D19 1.25264 -0.00029 0.00000 0.13264 0.13438 1.38702 D20 -3.00150 -0.00026 0.00000 0.12415 0.12802 -2.87348 D21 -0.85738 -0.00036 0.00000 0.13247 0.13659 -0.72079 D22 -0.88424 0.00009 0.00000 0.13017 0.12966 -0.75458 D23 1.14480 0.00011 0.00000 0.12168 0.12330 1.26810 D24 -2.99427 0.00002 0.00000 0.13000 0.13188 -2.86239 D25 -2.91651 -0.00002 0.00000 0.12286 0.11946 -2.79705 D26 -0.88747 0.00000 0.00000 0.11437 0.11310 -0.77437 D27 1.25665 -0.00009 0.00000 0.12269 0.12167 1.37832 D28 0.41971 -0.00024 0.00000 -0.23914 -0.23840 0.18131 D29 -2.73242 -0.00004 0.00000 -0.25928 -0.26075 -2.99317 D30 -1.70131 -0.00023 0.00000 -0.24140 -0.23871 -1.94002 D31 1.42975 -0.00003 0.00000 -0.26153 -0.26106 1.16869 D32 2.55730 -0.00023 0.00000 -0.22630 -0.22620 2.33110 D33 -0.59483 -0.00003 0.00000 -0.24644 -0.24855 -0.84338 D34 0.04024 0.00044 0.00000 0.45514 0.44770 0.48795 D35 -3.10443 0.00032 0.00000 0.42095 0.41513 -2.68929 D36 -2.10066 0.00016 0.00000 0.47691 0.47838 -1.62228 D37 1.03786 0.00003 0.00000 0.44272 0.44581 1.48367 D38 2.17958 0.00007 0.00000 0.45711 0.45045 2.63003 D39 -0.96509 -0.00006 0.00000 0.42292 0.41788 -0.54721 D40 -0.00294 0.00003 0.00000 -0.05792 -0.06082 -0.06377 D41 -3.14125 0.00016 0.00000 -0.02144 -0.02609 3.11584 D42 -3.13333 -0.00019 0.00000 -0.03648 -0.03696 3.11290 D43 0.01155 -0.00006 0.00000 0.00000 -0.00223 0.00932 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.987915 0.001800 NO RMS Displacement 0.249185 0.001200 NO Predicted change in Energy=-1.194286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725981 -1.171928 0.326638 2 1 0 -1.299826 -2.097973 0.130238 3 1 0 -0.596866 -1.114804 1.423795 4 6 0 0.641267 -1.199669 -0.367297 5 1 0 1.172767 -2.148744 -0.162524 6 1 0 0.503838 -1.149674 -1.462893 7 6 0 1.476083 0.003113 0.103624 8 1 0 1.914463 -0.212640 1.100058 9 1 0 2.337874 0.155391 -0.577860 10 6 0 -1.474498 0.063436 -0.180082 11 1 0 -1.639576 -0.005521 -1.277674 12 1 0 -2.482004 0.123723 0.273910 13 6 0 0.664657 1.265558 0.206395 14 6 0 -0.669959 1.292249 0.114920 15 1 0 1.243859 2.168455 0.395152 16 1 0 -1.240390 2.214090 0.215497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106991 0.000000 3 H 1.106205 1.770329 0.000000 4 C 1.533519 2.195981 2.179033 0.000000 5 H 2.190592 2.490383 2.591725 1.106873 0.000000 6 H 2.171490 2.586608 3.089617 1.105313 1.771035 7 C 2.505901 3.481514 2.699946 1.537976 2.189366 8 H 2.913821 3.850543 2.688024 2.179079 2.427493 9 H 3.459349 4.337270 3.772627 2.181513 2.615151 10 C 1.530741 2.190547 2.175066 2.471224 3.449937 11 H 2.183799 2.544799 3.100918 2.730755 3.707592 12 H 2.182913 2.520737 2.531784 3.452149 4.325729 13 C 2.808856 3.895938 2.956286 2.531208 3.471561 14 C 2.473890 3.448271 2.740876 2.856834 3.913189 15 H 3.878547 4.974226 3.902072 3.505525 4.353650 16 H 3.426673 4.313316 3.599396 3.941324 5.000055 6 7 8 9 10 6 H 0.000000 7 C 2.174431 0.000000 8 H 3.071906 1.109778 0.000000 9 H 2.418711 1.109185 1.769218 0.000000 10 C 2.651614 2.964803 3.633185 3.834170 0.000000 11 H 2.436722 3.408136 4.281086 4.041749 1.112076 12 H 3.681477 3.963584 4.486042 4.894664 1.106712 13 C 2.940362 1.504241 2.132068 2.155732 2.484039 14 C 3.135328 2.503497 3.148718 3.289293 1.498095 15 H 3.874267 2.197186 2.572201 2.489186 3.485895 16 H 4.144181 3.504306 4.077323 4.203764 2.199228 11 12 13 14 15 11 H 0.000000 12 H 1.770255 0.000000 13 C 3.021191 3.348107 0.000000 14 C 2.136278 2.161998 1.338014 0.000000 15 H 3.979788 4.251786 1.089187 2.123433 0.000000 16 H 2.704734 2.432006 2.128145 1.088714 2.491154 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 -0.629542 -1.177439 0.399764 2 1 0 -1.138960 -2.153593 0.285541 3 1 0 -0.499942 -1.021482 1.487225 4 6 0 0.733352 -1.168608 -0.303173 5 1 0 1.329956 -2.059007 -0.026729 6 1 0 0.588074 -1.218502 -1.397760 7 6 0 1.485205 0.123149 0.059388 8 1 0 1.941725 0.020664 1.065714 9 1 0 2.331484 0.277408 -0.640833 10 6 0 -1.463703 -0.042102 -0.198864 11 1 0 -1.628364 -0.212321 -1.285430 12 1 0 -2.470998 -0.013716 0.258697 13 6 0 0.589049 1.331286 0.066587 14 6 0 -0.744610 1.258981 -0.013451 15 1 0 1.105374 2.284163 0.175035 16 1 0 -1.376854 2.144779 0.017032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7599357 4.5800894 2.6033589 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 146.8982425343 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998478 0.015724 -0.003714 -0.052733 Ang= 6.32 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) = -0.458461910935E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.001494338 -0.006400314 -0.002893831 2 1 0.001288392 0.001620280 -0.000626696 3 1 -0.000432430 -0.000737788 0.000431544 4 6 0.003520050 -0.002668983 0.002521383 5 1 -0.000574601 0.001693524 0.000216426 6 1 0.000561274 -0.000930842 -0.000964065 7 6 0.001387477 0.001342558 -0.000772414 8 1 0.000280871 -0.000090170 0.000287247 9 1 -0.000988160 0.000248046 0.000232509 10 6 -0.005822040 0.001462304 0.002442389 11 1 -0.000656273 -0.000096695 0.000815802 12 1 0.000407440 0.000338183 0.000355964 13 6 0.000995288 0.000359632 0.000926491 14 6 0.000871426 0.004712888 -0.002950822 15 1 -0.000148335 -0.000507561 -0.000123916 16 1 0.000803958 -0.000345063 0.000101990 ------------------------------------------------------------------- Cartesian Forces: Max 0.006400314 RMS 0.001894178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062054 RMS 0.001060850 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 15 16 18 19 20 17 DE= 1.23D-03 DEPred=-1.19D-03 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.77D+00 DXMaxT set to 4.34D-01 ITU= -1 1 -1 1 1 0 -1 1 0 0 1 1 0 0 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 -0.60812. Iteration 1 RMS(Cart)= 0.10972085 RMS(Int)= 0.02009490 Iteration 2 RMS(Cart)= 0.01914220 RMS(Int)= 0.00147851 Iteration 3 RMS(Cart)= 0.00030687 RMS(Int)= 0.00144853 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00144853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09191 -0.00191 -0.00257 0.00000 -0.00257 2.08934 R2 2.09042 0.00034 0.00190 0.00000 0.00190 2.09232 R3 2.89793 0.00255 0.00264 0.00000 0.00293 2.90086 R4 2.89268 0.00506 0.01106 0.00000 0.01242 2.90510 R5 2.09169 -0.00169 -0.00252 0.00000 -0.00252 2.08917 R6 2.08874 0.00084 0.00266 0.00000 0.00266 2.09140 R7 2.90635 0.00161 -0.00166 0.00000 -0.00213 2.90423 R8 2.09718 0.00039 0.00082 0.00000 0.00082 2.09799 R9 2.09606 -0.00088 -0.00198 0.00000 -0.00198 2.09408 R10 2.84260 0.00092 -0.00572 0.00000 -0.00700 2.83560 R11 2.10152 -0.00070 -0.00246 0.00000 -0.00246 2.09906 R12 2.09138 -0.00021 0.00165 0.00000 0.00165 2.09303 R13 2.83099 0.00422 0.00328 0.00000 0.00389 2.83488 R14 2.52848 0.00157 -0.00238 0.00000 -0.00298 2.52550 R15 2.05826 -0.00052 -0.00129 0.00000 -0.00129 2.05698 R16 2.05737 -0.00070 0.00060 0.00000 0.00060 2.05797 A1 1.85425 0.00021 0.00048 0.00000 0.00159 1.85584 A2 1.94632 0.00008 -0.01767 0.00000 -0.01950 1.92683 A3 1.94218 0.00035 -0.01600 0.00000 -0.01846 1.92372 A4 1.92376 -0.00093 -0.01143 0.00000 -0.01304 1.91072 A5 1.92167 -0.00088 -0.01015 0.00000 -0.01119 1.91048 A6 1.87630 0.00111 0.05244 0.00000 0.05826 1.93457 A7 1.93897 0.00011 -0.01110 0.00000 -0.01214 1.92684 A8 1.91438 0.00017 -0.00174 0.00000 -0.00237 1.91200 A9 1.90842 0.00005 0.02055 0.00000 0.02337 1.93179 A10 1.85653 -0.00016 0.00135 0.00000 0.00182 1.85835 A11 1.93186 0.00037 -0.00632 0.00000 -0.00783 1.92404 A12 1.91306 -0.00056 -0.00352 0.00000 -0.00372 1.90934 A13 1.91484 0.00003 0.00199 0.00000 0.00147 1.91631 A14 1.91875 -0.00038 -0.00210 0.00000 -0.00275 1.91600 A15 1.96542 0.00084 -0.00706 0.00000 -0.00495 1.96047 A16 1.84567 0.00020 0.00236 0.00000 0.00263 1.84831 A17 1.89115 -0.00042 0.00441 0.00000 0.00394 1.89508 A18 1.92396 -0.00031 0.00107 0.00000 0.00024 1.92420 A19 1.92758 -0.00044 -0.00967 0.00000 -0.01088 1.91670 A20 1.93192 0.00073 -0.01406 0.00000 -0.01655 1.91537 A21 1.91153 -0.00029 0.04653 0.00000 0.05320 1.96473 A22 1.84743 -0.00012 0.00096 0.00000 0.00197 1.84940 A23 1.90174 -0.00053 -0.00573 0.00000 -0.00769 1.89405 A24 1.94275 0.00063 -0.02064 0.00000 -0.02282 1.91993 A25 2.15331 0.00105 -0.00351 0.00000 -0.00103 2.15229 A26 2.00502 -0.00068 0.00321 0.00000 0.00200 2.00701 A27 2.12438 -0.00038 0.00055 0.00000 -0.00068 2.12370 A28 2.13268 -0.00039 0.01817 0.00000 0.02254 2.15522 A29 2.01677 0.00072 -0.01051 0.00000 -0.01265 2.00412 A30 2.13317 -0.00031 -0.00733 0.00000 -0.00949 2.12367 D1 -0.85810 -0.00003 -0.11342 0.00000 -0.11271 -0.97081 D2 1.18943 -0.00005 -0.11938 0.00000 -0.11914 1.07028 D3 -2.99546 -0.00060 -0.11187 0.00000 -0.11057 -3.10602 D4 1.19701 -0.00032 -0.13024 0.00000 -0.13056 1.06645 D5 -3.03865 -0.00034 -0.13621 0.00000 -0.13699 3.10754 D6 -0.94035 -0.00089 -0.12870 0.00000 -0.12841 -1.06876 D7 -2.99147 -0.00125 -0.11694 0.00000 -0.11603 -3.10750 D8 -0.94394 -0.00127 -0.12291 0.00000 -0.12246 -1.06640 D9 1.15436 -0.00182 -0.11540 0.00000 -0.11388 1.04048 D10 -1.05498 0.00011 0.26500 0.00000 0.26530 -0.78968 D11 0.98521 0.00014 0.25226 0.00000 0.25142 1.23663 D12 3.13372 0.00123 0.24806 0.00000 0.24745 -2.90202 D13 -3.10620 0.00020 0.27993 0.00000 0.28120 -2.82499 D14 -1.06601 0.00022 0.26719 0.00000 0.26732 -0.79868 D15 1.08250 0.00131 0.26299 0.00000 0.26335 1.34585 D16 1.08096 0.00116 0.26745 0.00000 0.26786 1.34882 D17 3.12115 0.00119 0.25470 0.00000 0.25398 -2.90806 D18 -1.01353 0.00228 0.25050 0.00000 0.25001 -0.76353 D19 1.38702 0.00044 -0.06704 0.00000 -0.06732 1.31970 D20 -2.87348 0.00049 -0.06425 0.00000 -0.06487 -2.93835 D21 -0.72079 0.00040 -0.06932 0.00000 -0.07005 -0.79084 D22 -0.75458 0.00003 -0.06265 0.00000 -0.06256 -0.81714 D23 1.26810 0.00007 -0.05987 0.00000 -0.06011 1.20799 D24 -2.86239 -0.00002 -0.06493 0.00000 -0.06529 -2.92768 D25 -2.79705 0.00034 -0.05851 0.00000 -0.05797 -2.85502 D26 -0.77437 0.00039 -0.05572 0.00000 -0.05552 -0.82989 D27 1.37832 0.00030 -0.06079 0.00000 -0.06069 1.31763 D28 0.18131 0.00049 0.11794 0.00000 0.11795 0.29927 D29 -2.99317 0.00016 0.12997 0.00000 0.13030 -2.86287 D30 -1.94002 0.00021 0.11696 0.00000 0.11659 -1.82343 D31 1.16869 -0.00012 0.12900 0.00000 0.12893 1.29762 D32 2.33110 0.00037 0.11103 0.00000 0.11107 2.44217 D33 -0.84338 0.00004 0.12307 0.00000 0.12341 -0.71997 D34 0.48795 -0.00168 -0.21840 0.00000 -0.21753 0.27042 D35 -2.68929 -0.00105 -0.20217 0.00000 -0.20147 -2.89077 D36 -1.62228 -0.00064 -0.23228 0.00000 -0.23254 -1.85482 D37 1.48367 -0.00001 -0.21605 0.00000 -0.21649 1.26718 D38 2.63003 -0.00053 -0.21870 0.00000 -0.21763 2.41240 D39 -0.54721 0.00010 -0.20247 0.00000 -0.20158 -0.74879 D40 -0.06377 -0.00001 0.02983 0.00000 0.03034 -0.03343 D41 3.11584 -0.00070 0.01252 0.00000 0.01322 3.12906 D42 3.11290 0.00035 0.01697 0.00000 0.01715 3.13005 D43 0.00932 -0.00035 -0.00033 0.00000 0.00002 0.00935 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.510071 0.001800 NO RMS Displacement 0.123563 0.001200 NO Predicted change in Energy=-1.049275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730459 -1.209074 0.255427 2 1 0 -1.292233 -2.095666 -0.092113 3 1 0 -0.649874 -1.303167 1.355685 4 6 0 0.675279 -1.190900 -0.361025 5 1 0 1.207465 -2.133145 -0.134813 6 1 0 0.595549 -1.132295 -1.463313 7 6 0 1.479746 0.011680 0.157185 8 1 0 1.817984 -0.182020 1.196725 9 1 0 2.402292 0.133065 -0.444598 10 6 0 -1.497569 0.076557 -0.093897 11 1 0 -1.867131 0.022142 -1.139979 12 1 0 -2.399361 0.159140 0.543828 13 6 0 0.679889 1.281184 0.143364 14 6 0 -0.652987 1.308032 0.049663 15 1 0 1.264929 2.194404 0.236119 16 1 0 -1.207810 2.245126 0.053638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105631 0.000000 3 H 1.107210 1.771101 0.000000 4 C 1.535071 2.182205 2.171572 0.000000 5 H 2.182143 2.500344 2.521935 1.105541 0.000000 6 H 2.172156 2.524281 3.086588 1.106720 1.772302 7 C 2.526835 3.490977 2.774978 1.536850 2.181668 8 H 2.904383 3.872543 2.715246 2.179496 2.439798 9 H 3.479296 4.329088 3.823545 2.177715 2.580559 10 C 1.537314 2.181908 2.173365 2.529639 3.493089 11 H 2.180613 2.431798 3.076767 2.922685 3.886999 12 H 2.177249 2.591197 2.420363 3.477754 4.327161 13 C 2.864093 3.917631 3.149105 2.523021 3.466030 14 C 2.526690 3.466107 2.919599 2.859653 3.916250 15 H 3.945327 5.005149 4.141606 3.487772 4.343797 16 H 3.492861 4.344059 3.820602 3.940082 5.003831 6 7 8 9 10 6 H 0.000000 7 C 2.171749 0.000000 8 H 3.077852 1.110211 0.000000 9 H 2.429657 1.108137 1.770490 0.000000 10 C 2.778087 2.988588 3.567277 3.916005 0.000000 11 H 2.738990 3.589475 4.368288 4.327104 1.110776 12 H 3.829608 3.901116 4.281198 4.902400 1.107583 13 C 2.900587 1.500534 2.132088 2.151871 2.499749 14 C 3.130996 2.498127 3.105109 3.310524 1.500153 15 H 3.795136 2.194689 2.622217 2.450732 3.496510 16 H 4.118278 3.495992 4.043899 4.212110 2.192810 11 12 13 14 15 11 H 0.000000 12 H 1.771226 0.000000 13 C 3.117607 3.301687 0.000000 14 C 2.131410 2.148016 1.336435 0.000000 15 H 4.052428 4.202857 1.088506 2.121043 0.000000 16 H 2.607889 2.451819 2.121472 1.089032 2.479982 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 -0.702281 -1.194096 0.309275 2 1 0 -1.253376 -2.107576 0.018982 3 1 0 -0.612611 -1.221949 1.412496 4 6 0 0.698682 -1.192269 -0.318214 5 1 0 1.246243 -2.111836 -0.041094 6 1 0 0.610375 -1.199947 -1.421378 7 6 0 1.488987 0.050148 0.121930 8 1 0 1.837315 -0.077033 1.168381 9 1 0 2.405407 0.148967 -0.493194 10 6 0 -1.490647 0.057607 -0.109117 11 1 0 -1.866692 -0.063703 -1.147239 12 1 0 -2.389064 0.164796 0.529710 13 6 0 0.670467 1.305083 0.039656 14 6 0 -0.663284 1.307332 -0.044978 15 1 0 1.242648 2.230439 0.073863 16 1 0 -1.231789 2.235015 -0.091837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7146273 4.5437572 2.5475433 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 146.4683677927 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.004479 -0.001264 -0.016569 Ang= 1.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.008951 0.001187 0.026717 Ang= -3.23 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) = -0.617034010605E-02 A.U. after 11 cycles NFock= 10 Conv=0.23D-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 0.000085279 -0.000319983 0.000223089 2 1 0.000311939 0.000568283 0.000014823 3 1 -0.000147026 -0.000153871 0.000008029 4 6 -0.000273874 -0.000257866 -0.000052621 5 1 -0.000310469 0.000520376 -0.000046917 6 1 0.000075724 -0.000338159 -0.000263105 7 6 0.000476888 -0.000229724 -0.000088259 8 1 0.000166822 -0.000000126 0.000192360 9 1 -0.000297775 0.000082109 0.000021869 10 6 -0.000152315 -0.000536885 -0.000312252 11 1 -0.000047471 -0.000089679 0.000093528 12 1 -0.000139947 -0.000106916 0.000079923 13 6 0.000688824 0.000259416 0.000406167 14 6 -0.000629167 0.000704195 -0.000268630 15 1 0.000026479 -0.000019175 -0.000037315 16 1 0.000166088 -0.000081995 0.000029311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704195 RMS 0.000286887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793406 RMS 0.000174650 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 17 21 ITU= 0 -1 1 -1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00344 0.01042 0.01601 0.01753 Eigenvalues --- 0.02925 0.03293 0.04225 0.04367 0.04585 Eigenvalues --- 0.04884 0.05238 0.05767 0.07410 0.08143 Eigenvalues --- 0.08308 0.09263 0.09467 0.09804 0.11536 Eigenvalues --- 0.12087 0.15812 0.16025 0.18459 0.19020 Eigenvalues --- 0.21487 0.24279 0.26028 0.27315 0.27753 Eigenvalues --- 0.28347 0.30144 0.30709 0.31701 0.32570 Eigenvalues --- 0.32745 0.33717 0.34884 0.35660 0.38565 Eigenvalues --- 0.42928 0.64543 RFO step: Lambda=-2.28116860D-05 EMin= 1.05853469D-03 Quartic linear search produced a step of -0.00731. Iteration 1 RMS(Cart)= 0.00710197 RMS(Int)= 0.00003028 Iteration 2 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08934 -0.00062 -0.00001 -0.00147 -0.00148 2.08786 R2 2.09232 0.00001 0.00001 -0.00025 -0.00024 2.09209 R3 2.90086 -0.00015 0.00001 -0.00062 -0.00061 2.90025 R4 2.90510 -0.00006 0.00004 -0.00057 -0.00052 2.90458 R5 2.08917 -0.00060 -0.00001 -0.00137 -0.00138 2.08779 R6 2.09140 0.00024 0.00001 0.00058 0.00059 2.09199 R7 2.90423 0.00030 0.00000 0.00063 0.00061 2.90484 R8 2.09799 0.00023 0.00000 0.00046 0.00047 2.09846 R9 2.09408 -0.00025 -0.00001 -0.00048 -0.00048 2.09359 R10 2.83560 0.00024 -0.00002 0.00036 0.00033 2.83593 R11 2.09906 -0.00007 -0.00001 -0.00046 -0.00047 2.09859 R12 2.09303 0.00015 0.00001 0.00049 0.00050 2.09352 R13 2.83488 0.00069 0.00001 0.00130 0.00132 2.83620 R14 2.52550 0.00079 -0.00001 0.00095 0.00094 2.52644 R15 2.05698 -0.00001 -0.00001 -0.00007 -0.00007 2.05690 R16 2.05797 -0.00016 0.00000 -0.00069 -0.00068 2.05729 A1 1.85584 0.00001 -0.00001 -0.00024 -0.00024 1.85560 A2 1.92683 -0.00010 -0.00007 -0.00174 -0.00182 1.92501 A3 1.92372 -0.00010 -0.00006 -0.00171 -0.00177 1.92195 A4 1.91072 0.00010 -0.00004 0.00235 0.00230 1.91302 A5 1.91048 0.00002 -0.00004 0.00161 0.00156 1.91204 A6 1.93457 0.00008 0.00020 -0.00021 0.00001 1.93458 A7 1.92684 -0.00007 -0.00004 -0.00196 -0.00200 1.92484 A8 1.91200 -0.00002 0.00000 0.00102 0.00101 1.91301 A9 1.93179 0.00011 0.00008 0.00204 0.00210 1.93389 A10 1.85835 -0.00006 0.00000 -0.00127 -0.00127 1.85708 A11 1.92404 -0.00010 -0.00002 -0.00230 -0.00231 1.92172 A12 1.90934 0.00013 -0.00002 0.00240 0.00239 1.91172 A13 1.91631 0.00003 0.00001 0.00061 0.00063 1.91694 A14 1.91600 0.00003 -0.00001 -0.00111 -0.00111 1.91489 A15 1.96047 0.00001 -0.00005 0.00214 0.00207 1.96254 A16 1.84831 0.00001 0.00001 0.00018 0.00019 1.84850 A17 1.89508 -0.00001 0.00002 0.00056 0.00058 1.89567 A18 1.92420 -0.00008 0.00001 -0.00247 -0.00245 1.92175 A19 1.91670 -0.00006 -0.00004 0.00000 -0.00004 1.91666 A20 1.91537 -0.00008 -0.00005 -0.00052 -0.00058 1.91480 A21 1.96473 0.00001 0.00017 -0.00081 -0.00062 1.96411 A22 1.84940 -0.00001 0.00000 -0.00072 -0.00072 1.84867 A23 1.89405 0.00006 -0.00001 0.00123 0.00122 1.89526 A24 1.91993 0.00008 -0.00008 0.00084 0.00075 1.92068 A25 2.15229 -0.00012 -0.00003 0.00091 0.00086 2.15315 A26 2.00701 0.00003 0.00002 -0.00079 -0.00076 2.00625 A27 2.12370 0.00009 0.00001 -0.00006 -0.00004 2.12366 A28 2.15522 -0.00017 0.00005 -0.00107 -0.00101 2.15421 A29 2.00412 0.00019 -0.00003 0.00139 0.00135 2.00547 A30 2.12367 -0.00002 -0.00002 -0.00026 -0.00029 2.12339 D1 -0.97081 -0.00005 -0.00054 -0.00822 -0.00876 -0.97957 D2 1.07028 -0.00018 -0.00056 -0.01031 -0.01087 1.05941 D3 -3.10602 0.00004 -0.00054 -0.00536 -0.00589 -3.11191 D4 1.06645 -0.00005 -0.00061 -0.00813 -0.00875 1.05770 D5 3.10754 -0.00017 -0.00064 -0.01022 -0.01086 3.09669 D6 -1.06876 0.00005 -0.00061 -0.00527 -0.00588 -1.07464 D7 -3.10750 0.00009 -0.00056 -0.00472 -0.00528 -3.11278 D8 -1.06640 -0.00004 -0.00058 -0.00681 -0.00739 -1.07379 D9 1.04048 0.00018 -0.00055 -0.00186 -0.00241 1.03807 D10 -0.78968 0.00009 0.00125 -0.00261 -0.00136 -0.79104 D11 1.23663 -0.00001 0.00119 -0.00378 -0.00259 1.23405 D12 -2.90202 0.00004 0.00117 -0.00363 -0.00247 -2.90448 D13 -2.82499 0.00013 0.00131 -0.00227 -0.00096 -2.82595 D14 -0.79868 0.00003 0.00126 -0.00344 -0.00219 -0.80087 D15 1.34585 0.00008 0.00124 -0.00330 -0.00206 1.34379 D16 1.34882 -0.00005 0.00126 -0.00612 -0.00486 1.34395 D17 -2.90806 -0.00015 0.00120 -0.00729 -0.00609 -2.91415 D18 -0.76353 -0.00010 0.00118 -0.00715 -0.00597 -0.76949 D19 1.31970 -0.00004 -0.00031 0.01477 0.01446 1.33416 D20 -2.93835 0.00001 -0.00030 0.01471 0.01441 -2.92394 D21 -0.79084 -0.00006 -0.00032 0.01222 0.01189 -0.77894 D22 -0.81714 0.00003 -0.00030 0.01744 0.01714 -0.80000 D23 1.20799 0.00009 -0.00028 0.01737 0.01709 1.22508 D24 -2.92768 0.00002 -0.00030 0.01488 0.01458 -2.91310 D25 -2.85502 0.00009 -0.00028 0.01889 0.01861 -2.83640 D26 -0.82989 0.00014 -0.00026 0.01883 0.01857 -0.81132 D27 1.31763 0.00007 -0.00029 0.01634 0.01605 1.33368 D28 0.29927 -0.00008 0.00056 -0.01474 -0.01418 0.28508 D29 -2.86287 0.00001 0.00061 -0.01117 -0.01056 -2.87343 D30 -1.82343 -0.00012 0.00055 -0.01728 -0.01672 -1.84016 D31 1.29762 -0.00003 0.00061 -0.01371 -0.01310 1.28452 D32 2.44217 -0.00008 0.00052 -0.01646 -0.01594 2.42623 D33 -0.71997 0.00000 0.00058 -0.01289 -0.01231 -0.73228 D34 0.27042 -0.00001 -0.00104 0.00586 0.00483 0.27525 D35 -2.89077 0.00001 -0.00096 0.00882 0.00786 -2.88290 D36 -1.85482 0.00000 -0.00109 0.00553 0.00444 -1.85039 D37 1.26718 0.00003 -0.00101 0.00849 0.00747 1.27465 D38 2.41240 -0.00006 -0.00104 0.00524 0.00420 2.41660 D39 -0.74879 -0.00003 -0.00096 0.00819 0.00724 -0.74155 D40 -0.03343 0.00006 0.00014 0.00551 0.00564 -0.02778 D41 3.12906 0.00003 0.00005 0.00234 0.00239 3.13145 D42 3.13005 -0.00003 0.00008 0.00171 0.00179 3.13184 D43 0.00935 -0.00006 0.00000 -0.00146 -0.00146 0.00789 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.027787 0.001800 NO RMS Displacement 0.007102 0.001200 NO Predicted change in Energy=-1.141523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731564 -1.207897 0.256480 2 1 0 -1.292677 -2.093212 -0.092896 3 1 0 -0.654907 -1.302539 1.356844 4 6 0 0.674581 -1.192160 -0.358306 5 1 0 1.205881 -2.131905 -0.123352 6 1 0 0.597146 -1.144249 -1.461588 7 6 0 1.480612 0.012671 0.153163 8 1 0 1.831708 -0.181136 1.188677 9 1 0 2.395319 0.137563 -0.459302 10 6 0 -1.497486 0.076927 -0.097187 11 1 0 -1.861484 0.021917 -1.144922 12 1 0 -2.403359 0.158006 0.535381 13 6 0 0.679426 1.281613 0.148630 14 6 0 -0.653738 1.309138 0.052139 15 1 0 1.264334 2.194263 0.247189 16 1 0 -1.208083 2.246060 0.060946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104849 0.000000 3 H 1.107084 1.770214 0.000000 4 C 1.534748 2.180009 2.172892 0.000000 5 H 2.179852 2.499043 2.518206 1.104809 0.000000 6 H 2.172850 2.518984 3.088082 1.107034 1.771129 7 C 2.528673 3.490906 2.781918 1.537175 2.179713 8 H 2.914377 3.880753 2.732961 2.180429 2.432814 9 H 3.478506 4.325728 3.830947 2.176995 2.584204 10 C 1.537040 2.179786 2.174184 2.529158 3.491106 11 H 2.180158 2.429829 3.077149 2.919652 3.884750 12 H 2.176781 2.587727 2.421793 3.477835 4.324840 13 C 2.863597 3.916244 3.149297 2.525186 3.464569 14 C 2.526515 3.464861 2.919437 2.861710 3.915323 15 H 3.944412 5.003639 4.140343 3.490314 4.342401 16 H 3.492152 4.342822 3.818103 3.942278 5.002777 6 7 8 9 10 6 H 0.000000 7 C 2.174029 0.000000 8 H 3.078253 1.110459 0.000000 9 H 2.425087 1.107881 1.770611 0.000000 10 C 2.782148 2.989293 3.578208 3.910081 0.000000 11 H 2.739540 3.585347 4.373394 4.313214 1.110526 12 H 3.832334 3.905438 4.298558 4.900727 1.107846 13 C 2.912796 1.500711 2.132859 2.150051 2.500128 14 C 3.142481 2.499296 3.112888 3.306192 1.500850 15 H 3.809294 2.194301 2.617409 2.451177 3.497049 16 H 4.131726 3.496515 4.050110 4.207247 2.194060 11 12 13 14 15 11 H 0.000000 12 H 1.770753 0.000000 13 C 3.117104 3.303882 0.000000 14 C 2.132731 2.149372 1.336935 0.000000 15 H 4.053122 4.204922 1.088467 2.121436 0.000000 16 H 2.613018 2.452293 2.121448 1.088670 2.479963 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 -0.704958 -1.191722 0.311461 2 1 0 -1.256913 -2.103526 0.020510 3 1 0 -0.618998 -1.218940 1.414867 4 6 0 0.696313 -1.195183 -0.314540 5 1 0 1.241648 -2.112248 -0.027824 6 1 0 0.610169 -1.214793 -1.418043 7 6 0 1.490140 0.048406 0.117008 8 1 0 1.851338 -0.078210 1.159421 9 1 0 2.398609 0.147791 -0.509255 10 6 0 -1.490301 0.059639 -0.112595 11 1 0 -1.861213 -0.062992 -1.152140 12 1 0 -2.392502 0.167156 0.521279 13 6 0 0.672306 1.304493 0.042683 14 6 0 -0.661776 1.309222 -0.044474 15 1 0 1.245854 2.228776 0.081444 16 1 0 -1.228330 2.237858 -0.087522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7121455 4.5421154 2.5457998 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 146.4498950846 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000461 -0.000043 0.000814 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618392454513E-02 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 0.000042446 -0.000111227 -0.000008051 2 1 0.000034881 0.000076425 -0.000014507 3 1 -0.000003755 0.000004017 -0.000017001 4 6 -0.000028607 -0.000040572 0.000135468 5 1 -0.000033460 0.000055295 -0.000053898 6 1 0.000038239 -0.000070553 0.000007352 7 6 0.000128665 -0.000102060 -0.000093926 8 1 0.000003873 -0.000000972 0.000027612 9 1 -0.000059983 0.000038867 -0.000020298 10 6 -0.000068608 0.000014933 -0.000040201 11 1 -0.000000449 0.000003683 -0.000004845 12 1 0.000002697 0.000008966 0.000031173 13 6 0.000022277 0.000052392 0.000082597 14 6 -0.000120936 0.000116350 -0.000024099 15 1 -0.000003592 0.000006207 0.000006447 16 1 0.000046311 -0.000051753 -0.000013823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135468 RMS 0.000055877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100664 RMS 0.000026780 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= -1.36D-05 DEPred=-1.14D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 7.3018D-01 2.0084D-01 Trust test= 1.19D+00 RLast= 6.69D-02 DXMaxT set to 4.34D-01 ITU= 1 0 -1 1 -1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00101 0.00281 0.01034 0.01600 0.01754 Eigenvalues --- 0.02937 0.03281 0.04182 0.04402 0.04656 Eigenvalues --- 0.04971 0.05229 0.05789 0.07423 0.08157 Eigenvalues --- 0.08312 0.09270 0.09451 0.09836 0.11543 Eigenvalues --- 0.12086 0.15816 0.16030 0.18458 0.19051 Eigenvalues --- 0.21484 0.24195 0.25947 0.27330 0.27761 Eigenvalues --- 0.28333 0.30129 0.30746 0.31774 0.32507 Eigenvalues --- 0.32632 0.34130 0.35037 0.35809 0.38441 Eigenvalues --- 0.42919 0.64451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.14267685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24263 -0.24263 Iteration 1 RMS(Cart)= 0.00313881 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08786 -0.00007 -0.00036 0.00014 -0.00022 2.08764 R2 2.09209 -0.00002 -0.00006 -0.00007 -0.00013 2.09196 R3 2.90025 -0.00003 -0.00015 -0.00009 -0.00024 2.90002 R4 2.90458 0.00009 -0.00013 0.00030 0.00017 2.90476 R5 2.08779 -0.00007 -0.00034 0.00015 -0.00018 2.08761 R6 2.09199 -0.00001 0.00014 -0.00015 -0.00001 2.09198 R7 2.90484 0.00001 0.00015 -0.00014 0.00001 2.90485 R8 2.09846 0.00003 0.00011 0.00001 0.00012 2.09859 R9 2.09359 -0.00003 -0.00012 0.00007 -0.00005 2.09354 R10 2.83593 0.00010 0.00008 0.00012 0.00020 2.83614 R11 2.09859 0.00000 -0.00011 0.00006 -0.00006 2.09853 R12 2.09352 0.00002 0.00012 -0.00001 0.00011 2.09364 R13 2.83620 0.00003 0.00032 -0.00040 -0.00008 2.83612 R14 2.52644 0.00008 0.00023 -0.00017 0.00006 2.52650 R15 2.05690 0.00000 -0.00002 0.00005 0.00003 2.05694 R16 2.05729 -0.00007 -0.00017 -0.00017 -0.00033 2.05695 A1 1.85560 0.00002 -0.00006 0.00031 0.00025 1.85585 A2 1.92501 -0.00002 -0.00044 -0.00006 -0.00050 1.92451 A3 1.92195 -0.00002 -0.00043 -0.00004 -0.00047 1.92148 A4 1.91302 0.00000 0.00056 -0.00045 0.00011 1.91313 A5 1.91204 -0.00002 0.00038 -0.00040 -0.00002 1.91202 A6 1.93458 0.00004 0.00000 0.00062 0.00062 1.93520 A7 1.92484 0.00002 -0.00048 0.00018 -0.00030 1.92454 A8 1.91301 -0.00001 0.00024 -0.00029 -0.00004 1.91297 A9 1.93389 0.00000 0.00051 0.00072 0.00122 1.93511 A10 1.85708 -0.00003 -0.00031 -0.00047 -0.00078 1.85631 A11 1.92172 0.00001 -0.00056 0.00018 -0.00038 1.92134 A12 1.91172 0.00001 0.00058 -0.00038 0.00020 1.91193 A13 1.91694 -0.00001 0.00015 -0.00019 -0.00003 1.91690 A14 1.91489 0.00002 -0.00027 -0.00006 -0.00032 1.91457 A15 1.96254 0.00001 0.00050 0.00061 0.00110 1.96364 A16 1.84850 0.00002 0.00005 0.00028 0.00032 1.84882 A17 1.89567 -0.00002 0.00014 -0.00026 -0.00011 1.89556 A18 1.92175 -0.00002 -0.00060 -0.00042 -0.00101 1.92074 A19 1.91666 0.00000 -0.00001 0.00013 0.00012 1.91678 A20 1.91480 0.00000 -0.00014 0.00006 -0.00008 1.91472 A21 1.96411 0.00000 -0.00015 -0.00003 -0.00019 1.96393 A22 1.84867 0.00001 -0.00018 0.00036 0.00019 1.84886 A23 1.89526 0.00000 0.00029 -0.00017 0.00012 1.89539 A24 1.92068 -0.00001 0.00018 -0.00033 -0.00015 1.92054 A25 2.15315 0.00001 0.00021 0.00039 0.00059 2.15374 A26 2.00625 0.00000 -0.00019 -0.00013 -0.00031 2.00593 A27 2.12366 -0.00001 -0.00001 -0.00025 -0.00026 2.12340 A28 2.15421 -0.00003 -0.00025 -0.00010 -0.00035 2.15386 A29 2.00547 0.00003 0.00033 0.00004 0.00037 2.00584 A30 2.12339 0.00000 -0.00007 0.00005 -0.00002 2.12337 D1 -0.97957 0.00000 -0.00213 -0.00107 -0.00319 -0.98277 D2 1.05941 -0.00003 -0.00264 -0.00170 -0.00434 1.05507 D3 -3.11191 -0.00002 -0.00143 -0.00190 -0.00333 -3.11525 D4 1.05770 0.00001 -0.00212 -0.00100 -0.00312 1.05458 D5 3.09669 -0.00002 -0.00263 -0.00163 -0.00426 3.09242 D6 -1.07464 -0.00001 -0.00143 -0.00183 -0.00326 -1.07790 D7 -3.11278 0.00001 -0.00128 -0.00139 -0.00267 -3.11545 D8 -1.07379 -0.00002 -0.00179 -0.00202 -0.00382 -1.07761 D9 1.03807 -0.00001 -0.00058 -0.00222 -0.00281 1.03526 D10 -0.79104 0.00000 -0.00033 -0.00066 -0.00099 -0.79203 D11 1.23405 0.00001 -0.00063 -0.00011 -0.00074 1.23331 D12 -2.90448 0.00000 -0.00060 -0.00051 -0.00111 -2.90560 D13 -2.82595 0.00000 -0.00023 -0.00078 -0.00101 -2.82696 D14 -0.80087 0.00001 -0.00053 -0.00023 -0.00076 -0.80162 D15 1.34379 0.00000 -0.00050 -0.00063 -0.00113 1.34266 D16 1.34395 -0.00001 -0.00118 -0.00035 -0.00153 1.34242 D17 -2.91415 0.00000 -0.00148 0.00020 -0.00128 -2.91543 D18 -0.76949 -0.00001 -0.00145 -0.00020 -0.00165 -0.77114 D19 1.33416 0.00001 0.00351 0.00347 0.00698 1.34113 D20 -2.92394 0.00004 0.00350 0.00367 0.00717 -2.91678 D21 -0.77894 0.00003 0.00289 0.00351 0.00640 -0.77254 D22 -0.80000 -0.00002 0.00416 0.00263 0.00679 -0.79321 D23 1.22508 0.00001 0.00415 0.00283 0.00698 1.23207 D24 -2.91310 0.00000 0.00354 0.00268 0.00622 -2.90688 D25 -2.83640 0.00001 0.00452 0.00332 0.00784 -2.82857 D26 -0.81132 0.00004 0.00451 0.00352 0.00803 -0.80329 D27 1.33368 0.00003 0.00389 0.00337 0.00726 1.34094 D28 0.28508 -0.00003 -0.00344 -0.00253 -0.00597 0.27911 D29 -2.87343 -0.00002 -0.00256 -0.00247 -0.00503 -2.87846 D30 -1.84016 -0.00001 -0.00406 -0.00252 -0.00658 -1.84673 D31 1.28452 0.00000 -0.00318 -0.00246 -0.00564 1.27888 D32 2.42623 -0.00001 -0.00387 -0.00248 -0.00635 2.41988 D33 -0.73228 0.00000 -0.00299 -0.00242 -0.00541 -0.73769 D34 0.27525 -0.00001 0.00117 0.00124 0.00241 0.27766 D35 -2.88290 -0.00001 0.00191 0.00095 0.00285 -2.88005 D36 -1.85039 -0.00001 0.00108 0.00121 0.00229 -1.84810 D37 1.27465 -0.00001 0.00181 0.00092 0.00273 1.27738 D38 2.41660 -0.00001 0.00102 0.00105 0.00207 2.41867 D39 -0.74155 -0.00001 0.00176 0.00076 0.00252 -0.73903 D40 -0.02778 0.00001 0.00137 0.00010 0.00147 -0.02632 D41 3.13145 0.00001 0.00058 0.00041 0.00099 3.13244 D42 3.13184 0.00000 0.00043 0.00003 0.00047 3.13230 D43 0.00789 0.00000 -0.00035 0.00034 -0.00001 0.00787 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012587 0.001800 NO RMS Displacement 0.003139 0.001200 NO Predicted change in Energy=-1.032765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732169 -1.207580 0.256387 2 1 0 -1.293140 -2.092467 -0.093926 3 1 0 -0.657125 -1.302151 1.356800 4 6 0 0.674657 -1.193148 -0.356553 5 1 0 1.205689 -2.132016 -0.117964 6 1 0 0.598593 -1.149741 -1.460113 7 6 0 1.480968 0.013074 0.151199 8 1 0 1.837416 -0.180284 1.185036 9 1 0 2.392264 0.139542 -0.465962 10 6 0 -1.497537 0.077358 -0.098468 11 1 0 -1.859172 0.022892 -1.147017 12 1 0 -2.404761 0.158065 0.532315 13 6 0 0.678959 1.281631 0.150569 14 6 0 -0.654194 1.309461 0.053588 15 1 0 1.263647 2.194177 0.251567 16 1 0 -1.208388 2.246247 0.064439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104732 0.000000 3 H 1.107016 1.770231 0.000000 4 C 1.534622 2.179443 2.172810 0.000000 5 H 2.179452 2.499257 2.516680 1.104713 0.000000 6 H 2.172705 2.516715 3.087889 1.107030 1.770534 7 C 2.529632 3.491284 2.784733 1.537179 2.179366 8 H 2.918989 3.884915 2.740589 2.180458 2.430256 9 H 3.478306 4.324636 3.834021 2.176742 2.586318 10 C 1.537132 2.179436 2.174199 2.529668 3.491295 11 H 2.180307 2.429843 3.077297 2.919568 3.885350 12 H 2.176852 2.587040 2.422032 3.478316 4.324659 13 C 2.863329 3.915800 3.148976 2.526207 3.464468 14 C 2.526401 3.464553 2.918714 2.863060 3.915655 15 H 3.944015 5.003183 4.139470 3.491516 4.342333 16 H 3.491783 4.342431 3.816441 3.943670 5.003021 6 7 8 9 10 6 H 0.000000 7 C 2.174178 0.000000 8 H 3.077555 1.110523 0.000000 9 H 2.422363 1.107855 1.770859 0.000000 10 C 2.784531 2.989642 3.582691 3.907617 0.000000 11 H 2.741114 3.583573 4.375445 4.307221 1.110496 12 H 3.834093 3.907066 4.305414 4.899832 1.107906 13 C 2.917589 1.500819 2.132919 2.149394 2.499886 14 C 3.147768 2.499813 3.115708 3.304474 1.500808 15 H 3.814962 2.194200 2.615080 2.451561 3.496796 16 H 4.137895 3.496745 4.052248 4.205262 2.194135 11 12 13 14 15 11 H 0.000000 12 H 1.770903 0.000000 13 C 3.116129 3.304158 0.000000 14 C 2.132764 2.149274 1.336965 0.000000 15 H 4.052470 4.204971 1.088485 2.121328 0.000000 16 H 2.614279 2.451678 2.121315 1.088493 2.479653 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 -0.701590 -1.193586 0.311818 2 1 0 -1.250475 -2.106952 0.020407 3 1 0 -0.617137 -1.219883 1.415295 4 6 0 0.700391 -1.194041 -0.312292 5 1 0 1.248430 -2.108094 -0.021514 6 1 0 0.615735 -1.219016 -1.415798 7 6 0 1.490437 0.053502 0.114773 8 1 0 1.857392 -0.070953 1.155502 9 1 0 2.395101 0.156714 -0.516316 10 6 0 -1.490431 0.055054 -0.114097 11 1 0 -1.858615 -0.068803 -1.154434 12 1 0 -2.394321 0.159500 0.517987 13 6 0 0.667763 1.306743 0.043711 14 6 0 -0.666327 1.307394 -0.043932 15 1 0 1.238125 2.232934 0.084404 16 1 0 -1.235706 2.234164 -0.085423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110967 4.5415451 2.5447708 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 146.4420385114 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000202 0.000021 -0.001603 Ang= 0.19 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) = -0.618503433557E-02 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000006377 -0.000011339 -0.000016314 2 1 -0.000013580 -0.000005239 -0.000002957 3 1 0.000005565 0.000016904 0.000010998 4 6 0.000001594 0.000022072 0.000051815 5 1 0.000007339 -0.000016008 -0.000020108 6 1 0.000014657 -0.000004844 -0.000001425 7 6 0.000018567 -0.000017245 -0.000007631 8 1 -0.000016896 0.000001305 -0.000013105 9 1 0.000000332 0.000011716 -0.000011706 10 6 -0.000042484 0.000002255 0.000000652 11 1 -0.000000666 -0.000003808 -0.000004719 12 1 0.000017453 -0.000008935 0.000002594 13 6 -0.000004696 -0.000003716 -0.000001480 14 6 0.000018482 0.000005890 0.000007375 15 1 0.000006743 0.000003888 0.000015917 16 1 -0.000006033 0.000007105 -0.000009906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051815 RMS 0.000014335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020176 RMS 0.000007028 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 21 22 23 DE= -1.11D-06 DEPred=-1.03D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 7.3018D-01 8.6270D-02 Trust test= 1.07D+00 RLast= 2.88D-02 DXMaxT set to 4.34D-01 ITU= 1 1 0 -1 1 -1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00283 0.01018 0.01602 0.01761 Eigenvalues --- 0.02938 0.03295 0.04103 0.04403 0.04611 Eigenvalues --- 0.04997 0.05207 0.05782 0.07435 0.08164 Eigenvalues --- 0.08301 0.09255 0.09437 0.09837 0.11541 Eigenvalues --- 0.12102 0.15827 0.16032 0.18436 0.19069 Eigenvalues --- 0.21496 0.24319 0.25965 0.27324 0.27773 Eigenvalues --- 0.28369 0.30263 0.30751 0.31773 0.32566 Eigenvalues --- 0.32808 0.34253 0.35037 0.35813 0.38532 Eigenvalues --- 0.42894 0.64442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.28601007D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10868 -0.11888 0.01020 Iteration 1 RMS(Cart)= 0.00055444 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08764 0.00001 -0.00001 0.00004 0.00003 2.08767 R2 2.09196 0.00001 -0.00001 0.00003 0.00002 2.09197 R3 2.90002 0.00002 -0.00002 0.00003 0.00001 2.90002 R4 2.90476 0.00001 0.00002 -0.00004 -0.00002 2.90474 R5 2.08761 0.00001 -0.00001 0.00004 0.00003 2.08764 R6 2.09198 0.00000 -0.00001 0.00001 0.00001 2.09199 R7 2.90485 -0.00001 -0.00001 -0.00003 -0.00004 2.90481 R8 2.09859 -0.00002 0.00001 -0.00006 -0.00005 2.09854 R9 2.09354 0.00001 0.00000 0.00002 0.00002 2.09356 R10 2.83614 0.00000 0.00002 0.00002 0.00004 2.83617 R11 2.09853 0.00000 0.00000 0.00001 0.00001 2.09854 R12 2.09364 -0.00001 0.00001 -0.00003 -0.00002 2.09361 R13 2.83612 0.00002 -0.00002 0.00010 0.00008 2.83619 R14 2.52650 0.00001 0.00000 0.00003 0.00003 2.52653 R15 2.05694 0.00001 0.00000 0.00002 0.00003 2.05697 R16 2.05695 0.00001 -0.00003 0.00003 0.00000 2.05695 A1 1.85585 0.00001 0.00003 0.00007 0.00010 1.85594 A2 1.92451 0.00001 -0.00004 0.00014 0.00011 1.92462 A3 1.92148 -0.00001 -0.00003 0.00002 -0.00001 1.92147 A4 1.91313 0.00000 -0.00001 -0.00003 -0.00004 1.91308 A5 1.91202 -0.00001 -0.00002 -0.00010 -0.00012 1.91191 A6 1.93520 0.00001 0.00007 -0.00009 -0.00003 1.93517 A7 1.92454 0.00001 -0.00001 0.00009 0.00008 1.92462 A8 1.91297 0.00000 -0.00001 0.00006 0.00005 1.91302 A9 1.93511 0.00000 0.00011 0.00000 0.00011 1.93522 A10 1.85631 -0.00001 -0.00007 -0.00019 -0.00026 1.85605 A11 1.92134 0.00000 -0.00002 0.00008 0.00007 1.92141 A12 1.91193 0.00000 0.00000 -0.00006 -0.00006 1.91187 A13 1.91690 -0.00001 -0.00001 -0.00007 -0.00008 1.91682 A14 1.91457 0.00001 -0.00002 0.00007 0.00005 1.91462 A15 1.96364 0.00001 0.00010 0.00002 0.00012 1.96376 A16 1.84882 0.00001 0.00003 0.00010 0.00014 1.84896 A17 1.89556 -0.00001 -0.00002 -0.00004 -0.00006 1.89550 A18 1.92074 -0.00001 -0.00008 -0.00008 -0.00017 1.92058 A19 1.91678 0.00000 0.00001 0.00005 0.00006 1.91684 A20 1.91472 -0.00001 0.00000 -0.00011 -0.00011 1.91461 A21 1.96393 -0.00001 -0.00001 -0.00016 -0.00018 1.96375 A22 1.84886 0.00000 0.00003 0.00005 0.00008 1.84894 A23 1.89539 0.00001 0.00000 0.00013 0.00013 1.89552 A24 1.92054 0.00001 -0.00002 0.00006 0.00004 1.92057 A25 2.15374 0.00000 0.00006 0.00004 0.00009 2.15383 A26 2.00593 -0.00001 -0.00003 -0.00006 -0.00008 2.00585 A27 2.12340 0.00000 -0.00003 0.00002 -0.00001 2.12339 A28 2.15386 0.00000 -0.00003 -0.00002 -0.00005 2.15381 A29 2.00584 0.00000 0.00003 0.00001 0.00004 2.00588 A30 2.12337 0.00000 0.00000 0.00001 0.00001 2.12338 D1 -0.98277 0.00000 -0.00026 0.00053 0.00027 -0.98250 D2 1.05507 0.00000 -0.00036 0.00039 0.00003 1.05510 D3 -3.11525 0.00000 -0.00030 0.00036 0.00006 -3.11519 D4 1.05458 0.00001 -0.00025 0.00067 0.00042 1.05501 D5 3.09242 0.00001 -0.00035 0.00054 0.00018 3.09260 D6 -1.07790 0.00000 -0.00029 0.00050 0.00021 -1.07769 D7 -3.11545 0.00001 -0.00024 0.00046 0.00023 -3.11522 D8 -1.07761 0.00000 -0.00034 0.00033 -0.00001 -1.07762 D9 1.03526 0.00000 -0.00028 0.00030 0.00002 1.03527 D10 -0.79203 0.00000 -0.00009 -0.00064 -0.00073 -0.79276 D11 1.23331 0.00000 -0.00005 -0.00062 -0.00067 1.23264 D12 -2.90560 0.00000 -0.00010 -0.00073 -0.00082 -2.90642 D13 -2.82696 0.00000 -0.00010 -0.00067 -0.00077 -2.82773 D14 -0.80162 0.00000 -0.00006 -0.00065 -0.00071 -0.80233 D15 1.34266 0.00000 -0.00010 -0.00076 -0.00086 1.34179 D16 1.34242 0.00000 -0.00012 -0.00051 -0.00062 1.34180 D17 -2.91543 0.00001 -0.00008 -0.00048 -0.00056 -2.91599 D18 -0.77114 0.00000 -0.00012 -0.00060 -0.00071 -0.77186 D19 1.34113 0.00000 0.00061 0.00025 0.00086 1.34199 D20 -2.91678 0.00001 0.00063 0.00037 0.00100 -2.91577 D21 -0.77254 0.00001 0.00057 0.00034 0.00091 -0.77163 D22 -0.79321 -0.00001 0.00056 0.00007 0.00064 -0.79257 D23 1.23207 0.00000 0.00058 0.00020 0.00078 1.23285 D24 -2.90688 0.00000 0.00053 0.00016 0.00069 -2.90619 D25 -2.82857 0.00000 0.00066 0.00028 0.00095 -2.82762 D26 -0.80329 0.00001 0.00068 0.00041 0.00109 -0.80220 D27 1.34094 0.00001 0.00063 0.00037 0.00100 1.34194 D28 0.27911 -0.00001 -0.00050 -0.00063 -0.00113 0.27798 D29 -2.87846 -0.00001 -0.00044 -0.00076 -0.00120 -2.87967 D30 -1.84673 0.00000 -0.00054 -0.00052 -0.00106 -1.84779 D31 1.27888 0.00000 -0.00048 -0.00066 -0.00114 1.27775 D32 2.41988 0.00000 -0.00053 -0.00057 -0.00110 2.41878 D33 -0.73769 0.00000 -0.00046 -0.00071 -0.00117 -0.73887 D34 0.27766 0.00000 0.00021 0.00037 0.00058 0.27823 D35 -2.88005 0.00000 0.00023 0.00048 0.00071 -2.87934 D36 -1.84810 0.00000 0.00020 0.00032 0.00053 -1.84758 D37 1.27738 0.00000 0.00022 0.00044 0.00066 1.27804 D38 2.41867 -0.00001 0.00018 0.00016 0.00034 2.41901 D39 -0.73903 -0.00001 0.00020 0.00027 0.00047 -0.73856 D40 -0.02632 0.00000 0.00010 0.00027 0.00037 -0.02594 D41 3.13244 0.00000 0.00008 0.00015 0.00024 3.13268 D42 3.13230 0.00001 0.00003 0.00042 0.00045 3.13275 D43 0.00787 0.00001 0.00001 0.00030 0.00031 0.00819 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-3.875310D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732241 -1.207453 0.256529 2 1 0 -1.293289 -2.092476 -0.093365 3 1 0 -0.657176 -1.301398 1.357002 4 6 0 0.674609 -1.193263 -0.356375 5 1 0 1.205624 -2.132123 -0.117644 6 1 0 0.598629 -1.150296 -1.459961 7 6 0 1.481037 0.013076 0.150849 8 1 0 1.838200 -0.180333 1.184402 9 1 0 2.391821 0.139877 -0.467016 10 6 0 -1.497557 0.077355 -0.098869 11 1 0 -1.858623 0.022814 -1.147614 12 1 0 -2.405071 0.157935 0.531490 13 6 0 0.678896 1.281573 0.150964 14 6 0 -0.654255 1.309465 0.053756 15 1 0 1.263555 2.194061 0.252794 16 1 0 -1.208452 2.246246 0.064955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104747 0.000000 3 H 1.107024 1.770314 0.000000 4 C 1.534626 2.179537 2.172787 0.000000 5 H 2.179527 2.499345 2.516885 1.104729 0.000000 6 H 2.172745 2.516872 3.087906 1.107033 1.770379 7 C 2.529715 3.491400 2.784709 1.537158 2.179408 8 H 2.919433 3.885255 2.741072 2.180359 2.430012 9 H 3.478301 4.324702 3.834149 2.176768 2.586717 10 C 1.537124 2.179432 2.174111 2.529641 3.491322 11 H 2.180346 2.430123 3.077355 2.919275 3.885125 12 H 2.176752 2.586669 2.422036 3.478285 4.324680 13 C 2.863163 3.915791 3.148230 2.526306 3.464521 14 C 2.526277 3.464565 2.918058 2.863168 3.915744 15 H 3.943794 5.003167 4.138444 3.491691 4.342401 16 H 3.491635 4.342438 3.815634 3.943812 5.003120 6 7 8 9 10 6 H 0.000000 7 C 2.174117 0.000000 8 H 3.077340 1.110498 0.000000 9 H 2.421987 1.107864 1.770936 0.000000 10 C 2.784546 2.989734 3.583359 3.907262 0.000000 11 H 2.740773 3.583215 4.375622 4.306180 1.110500 12 H 3.834001 3.907391 4.306515 4.899746 1.107893 13 C 2.918134 1.500837 2.132873 2.149297 2.499900 14 C 3.148251 2.499905 3.116118 3.304197 1.500848 15 H 3.815807 2.194171 2.614547 2.451689 3.496834 16 H 4.138527 3.496824 4.052596 4.204967 2.194198 11 12 13 14 15 11 H 0.000000 12 H 1.770947 0.000000 13 C 3.116052 3.304272 0.000000 14 C 2.132900 2.149327 1.336982 0.000000 15 H 4.052586 4.205033 1.088499 2.121349 0.000000 16 H 2.614707 2.451651 2.121338 1.088493 2.479683 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 -0.701250 -1.193639 0.312086 2 1 0 -1.249924 -2.107323 0.021216 3 1 0 -0.616744 -1.219162 1.415585 4 6 0 0.700739 -1.193951 -0.312017 5 1 0 1.249064 -2.107781 -0.021017 6 1 0 0.616148 -1.219509 -1.415517 7 6 0 1.490511 0.053976 0.114356 8 1 0 1.858251 -0.070306 1.154801 9 1 0 2.394599 0.157692 -0.517491 10 6 0 -1.490453 0.054542 -0.114471 11 1 0 -1.858062 -0.069621 -1.154979 12 1 0 -2.394648 0.158609 0.517217 13 6 0 0.667309 1.306929 0.043935 14 6 0 -0.666785 1.307193 -0.043896 15 1 0 1.237354 2.233301 0.085346 16 1 0 -1.236463 2.233792 -0.085122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111680 4.5413676 2.5447417 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 146.4415554301 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000006 -0.000156 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618507835756E-02 A.U. after 8 cycles NFock= 7 Conv=0.66D-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 0.000006035 -0.000015510 -0.000017153 2 1 0.000000826 0.000000786 0.000000143 3 1 0.000004610 0.000004560 0.000009549 4 6 0.000000276 0.000001614 0.000016843 5 1 0.000001262 -0.000006991 -0.000004373 6 1 0.000001252 0.000000284 -0.000005119 7 6 -0.000000553 0.000001522 0.000005983 8 1 -0.000002678 0.000000949 -0.000002960 9 1 0.000001508 0.000001717 -0.000005921 10 6 -0.000021689 0.000019884 0.000001277 11 1 0.000004309 0.000001821 0.000004106 12 1 0.000008861 0.000002235 -0.000001395 13 6 -0.000025494 -0.000004138 -0.000003629 14 6 0.000024241 -0.000012083 0.000005430 15 1 0.000001857 0.000001215 0.000004734 16 1 -0.000004623 0.000002134 -0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025494 RMS 0.000008815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021531 RMS 0.000004073 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 21 22 23 24 DE= -4.40D-08 DEPred=-3.88D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.76D-03 DXMaxT set to 4.34D-01 ITU= 0 1 1 0 -1 1 -1 1 1 0 -1 1 0 0 1 1 0 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00107 0.00272 0.00883 0.01620 0.01724 Eigenvalues --- 0.02932 0.03298 0.03989 0.04391 0.04449 Eigenvalues --- 0.04936 0.05161 0.05753 0.07428 0.08163 Eigenvalues --- 0.08363 0.09280 0.09444 0.09864 0.11539 Eigenvalues --- 0.12092 0.15798 0.16015 0.18329 0.19071 Eigenvalues --- 0.21462 0.24176 0.26011 0.27547 0.27764 Eigenvalues --- 0.28457 0.30159 0.30729 0.31584 0.32690 Eigenvalues --- 0.32978 0.34327 0.35197 0.35919 0.38551 Eigenvalues --- 0.42658 0.65829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-3.06773836D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09131 -0.04471 -0.06429 0.01769 Iteration 1 RMS(Cart)= 0.00008750 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08767 0.00000 0.00002 -0.00003 -0.00001 2.08766 R2 2.09197 0.00001 0.00000 0.00004 0.00004 2.09201 R3 2.90002 0.00000 0.00000 -0.00002 -0.00002 2.90000 R4 2.90474 0.00002 0.00002 0.00004 0.00006 2.90480 R5 2.08764 0.00001 0.00002 0.00000 0.00002 2.08765 R6 2.09199 0.00001 -0.00001 0.00003 0.00002 2.09201 R7 2.90481 0.00000 -0.00001 0.00001 0.00000 2.90481 R8 2.09854 0.00000 -0.00001 -0.00001 -0.00002 2.09852 R9 2.09356 0.00000 0.00001 0.00001 0.00002 2.09358 R10 2.83617 0.00000 0.00001 0.00000 0.00001 2.83618 R11 2.09854 -0.00001 0.00001 -0.00002 -0.00002 2.09852 R12 2.09361 -0.00001 -0.00001 -0.00002 -0.00003 2.09359 R13 2.83619 -0.00001 -0.00002 0.00000 -0.00002 2.83617 R14 2.52653 -0.00002 -0.00001 -0.00002 -0.00003 2.52650 R15 2.05697 0.00000 0.00001 0.00001 0.00001 2.05698 R16 2.05695 0.00000 0.00000 0.00002 0.00002 2.05697 A1 1.85594 0.00000 0.00002 0.00002 0.00005 1.85599 A2 1.92462 0.00000 0.00002 0.00000 0.00002 1.92463 A3 1.92147 0.00000 0.00001 -0.00001 0.00000 1.92147 A4 1.91308 0.00000 -0.00004 -0.00003 -0.00007 1.91302 A5 1.91191 0.00000 -0.00004 -0.00002 -0.00006 1.91185 A6 1.93517 0.00000 0.00003 0.00003 0.00006 1.93522 A7 1.92462 0.00000 0.00003 -0.00001 0.00002 1.92464 A8 1.91302 0.00000 -0.00002 0.00002 0.00000 1.91302 A9 1.93522 -0.00001 0.00003 -0.00002 0.00001 1.93523 A10 1.85605 0.00000 -0.00004 -0.00003 -0.00007 1.85598 A11 1.92141 0.00000 0.00003 0.00003 0.00006 1.92147 A12 1.91187 0.00000 -0.00004 0.00001 -0.00002 1.91184 A13 1.91682 0.00000 -0.00002 0.00003 0.00001 1.91683 A14 1.91462 0.00000 0.00001 -0.00002 -0.00001 1.91461 A15 1.96376 0.00000 0.00003 -0.00003 0.00000 1.96376 A16 1.84896 0.00000 0.00002 0.00003 0.00005 1.84901 A17 1.89550 0.00000 -0.00002 0.00003 0.00001 1.89550 A18 1.92058 0.00000 -0.00002 -0.00003 -0.00005 1.92053 A19 1.91684 0.00000 0.00001 -0.00001 0.00000 1.91685 A20 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A21 1.96375 0.00000 -0.00001 0.00000 -0.00001 1.96374 A22 1.84894 0.00000 0.00003 0.00002 0.00005 1.84899 A23 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A24 1.92057 0.00000 -0.00002 -0.00002 -0.00004 1.92054 A25 2.15383 0.00000 0.00002 0.00000 0.00002 2.15385 A26 2.00585 0.00000 -0.00001 -0.00001 -0.00002 2.00583 A27 2.12339 0.00000 -0.00001 0.00001 0.00000 2.12339 A28 2.15381 0.00000 0.00000 0.00003 0.00003 2.15384 A29 2.00588 -0.00001 0.00000 -0.00004 -0.00004 2.00584 A30 2.12338 0.00000 0.00001 0.00001 0.00001 2.12339 D1 -0.98250 0.00000 0.00003 0.00004 0.00007 -0.98243 D2 1.05510 0.00000 -0.00001 0.00001 0.00000 1.05510 D3 -3.11519 0.00000 -0.00005 0.00002 -0.00002 -3.11521 D4 1.05501 0.00000 0.00005 0.00005 0.00010 1.05510 D5 3.09260 0.00000 0.00001 0.00002 0.00003 3.09263 D6 -1.07769 0.00000 -0.00003 0.00003 0.00000 -1.07768 D7 -3.11522 0.00000 -0.00001 0.00003 0.00002 -3.11520 D8 -1.07762 0.00000 -0.00005 0.00000 -0.00005 -1.07768 D9 1.03527 0.00000 -0.00009 0.00001 -0.00008 1.03520 D10 -0.79276 0.00000 -0.00009 0.00019 0.00010 -0.79266 D11 1.23264 0.00000 -0.00005 0.00021 0.00016 1.23280 D12 -2.90642 0.00000 -0.00008 0.00018 0.00010 -2.90632 D13 -2.82773 0.00000 -0.00010 0.00018 0.00008 -2.82766 D14 -0.80233 0.00000 -0.00006 0.00019 0.00013 -0.80220 D15 1.34179 0.00000 -0.00010 0.00017 0.00007 1.34186 D16 1.34180 0.00000 -0.00004 0.00020 0.00016 1.34196 D17 -2.91599 0.00000 0.00000 0.00022 0.00022 -2.91577 D18 -0.77186 0.00000 -0.00004 0.00019 0.00016 -0.77170 D19 1.34199 0.00000 0.00015 -0.00009 0.00006 1.34205 D20 -2.91577 0.00000 0.00017 -0.00005 0.00012 -2.91565 D21 -0.77163 0.00000 0.00017 -0.00012 0.00005 -0.77158 D22 -0.79257 0.00000 0.00007 -0.00008 -0.00001 -0.79258 D23 1.23285 0.00000 0.00009 -0.00004 0.00005 1.23290 D24 -2.90619 0.00000 0.00009 -0.00011 -0.00002 -2.90621 D25 -2.82762 0.00000 0.00012 -0.00007 0.00005 -2.82757 D26 -0.80220 0.00000 0.00015 -0.00003 0.00011 -0.80209 D27 1.34194 0.00000 0.00015 -0.00010 0.00004 1.34199 D28 0.27798 0.00000 -0.00013 0.00003 -0.00010 0.27787 D29 -2.87967 0.00000 -0.00016 0.00009 -0.00007 -2.87973 D30 -1.84779 0.00000 -0.00011 -0.00001 -0.00011 -1.84791 D31 1.27775 0.00000 -0.00013 0.00006 -0.00008 1.27767 D32 2.41878 0.00000 -0.00011 -0.00004 -0.00015 2.41863 D33 -0.73887 0.00000 -0.00014 0.00003 -0.00012 -0.73898 D34 0.27823 0.00000 0.00008 -0.00031 -0.00023 0.27801 D35 -2.87934 0.00000 0.00006 -0.00033 -0.00027 -2.87961 D36 -1.84758 0.00000 0.00008 -0.00031 -0.00023 -1.84781 D37 1.27804 0.00000 0.00006 -0.00033 -0.00027 1.27776 D38 2.41901 0.00000 0.00005 -0.00033 -0.00028 2.41873 D39 -0.73856 0.00000 0.00003 -0.00035 -0.00032 -0.73888 D40 -0.02594 0.00000 0.00000 0.00020 0.00020 -0.02574 D41 3.13268 0.00000 0.00003 0.00022 0.00024 3.13292 D42 3.13275 0.00000 0.00003 0.00013 0.00016 3.13291 D43 0.00819 0.00000 0.00005 0.00015 0.00020 0.00839 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-6.165672D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 -DE/DX = 0.0 ! ! R2 R(1,3) 1.107 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,13) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1105 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1079 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5008 -DE/DX = 0.0 ! ! R14 R(13,14) 1.337 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3376 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2723 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0919 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6116 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.5442 -DE/DX = 0.0 ! ! A6 A(4,1,10) 110.877 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2726 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6078 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.88 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3439 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0886 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5418 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.8258 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.6997 -DE/DX = 0.0 ! ! A15 A(4,7,13) 112.5152 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9376 -DE/DX = 0.0 ! ! A17 A(8,7,13) 108.6041 -DE/DX = 0.0 ! ! A18 A(9,7,13) 110.0409 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.8271 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.6991 -DE/DX = 0.0 ! ! A21 A(1,10,14) 112.5146 -DE/DX = 0.0 ! ! A22 A(11,10,12) 105.9364 -DE/DX = 0.0 ! ! A23 A(11,10,14) 108.6053 -DE/DX = 0.0 ! ! A24 A(12,10,14) 110.0408 -DE/DX = 0.0 ! ! A25 A(7,13,14) 123.4053 -DE/DX = 0.0 ! ! A26 A(7,13,15) 114.9267 -DE/DX = 0.0 ! ! A27 A(14,13,15) 121.6614 -DE/DX = 0.0 ! ! A28 A(10,14,13) 123.4041 -DE/DX = 0.0 ! ! A29 A(10,14,16) 114.9286 -DE/DX = 0.0 ! ! A30 A(13,14,16) 121.6608 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.2929 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4529 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -178.4872 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4474 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.1932 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.7469 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -178.4891 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -61.7433 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) 59.3166 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -45.4218 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 70.625 -DE/DX = 0.0 ! ! D12 D(2,1,10,14) -166.5255 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -162.0172 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) -45.9704 -DE/DX = 0.0 ! ! D15 D(3,1,10,14) 76.879 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 76.8795 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -167.0737 -DE/DX = 0.0 ! ! D18 D(4,1,10,14) -44.2243 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 76.8905 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -167.0616 -DE/DX = 0.0 ! ! D21 D(1,4,7,13) -44.2112 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -45.4109 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 70.637 -DE/DX = 0.0 ! ! D24 D(5,4,7,13) -166.5126 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -162.0107 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -45.9627 -DE/DX = 0.0 ! ! D27 D(6,4,7,13) 76.8877 -DE/DX = 0.0 ! ! D28 D(4,7,13,14) 15.9271 -DE/DX = 0.0 ! ! D29 D(4,7,13,15) -164.9927 -DE/DX = 0.0 ! ! D30 D(8,7,13,14) -105.8708 -DE/DX = 0.0 ! ! D31 D(8,7,13,15) 73.2094 -DE/DX = 0.0 ! ! D32 D(9,7,13,14) 138.5858 -DE/DX = 0.0 ! ! D33 D(9,7,13,15) -42.334 -DE/DX = 0.0 ! ! D34 D(1,10,14,13) 15.9417 -DE/DX = 0.0 ! ! D35 D(1,10,14,16) -164.974 -DE/DX = 0.0 ! ! D36 D(11,10,14,13) -105.8583 -DE/DX = 0.0 ! ! D37 D(11,10,14,16) 73.2261 -DE/DX = 0.0 ! ! D38 D(12,10,14,13) 138.5991 -DE/DX = 0.0 ! ! D39 D(12,10,14,16) -42.3165 -DE/DX = 0.0 ! ! D40 D(7,13,14,10) -1.4864 -DE/DX = 0.0 ! ! D41 D(7,13,14,16) 179.4892 -DE/DX = 0.0 ! ! D42 D(15,13,14,10) 179.4936 -DE/DX = 0.0 ! ! D43 D(15,13,14,16) 0.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732241 -1.207453 0.256529 2 1 0 -1.293289 -2.092476 -0.093365 3 1 0 -0.657176 -1.301398 1.357002 4 6 0 0.674609 -1.193263 -0.356375 5 1 0 1.205624 -2.132123 -0.117644 6 1 0 0.598629 -1.150296 -1.459961 7 6 0 1.481037 0.013076 0.150849 8 1 0 1.838200 -0.180333 1.184402 9 1 0 2.391821 0.139877 -0.467016 10 6 0 -1.497557 0.077355 -0.098869 11 1 0 -1.858623 0.022814 -1.147614 12 1 0 -2.405071 0.157935 0.531490 13 6 0 0.678896 1.281573 0.150964 14 6 0 -0.654255 1.309465 0.053756 15 1 0 1.263555 2.194061 0.252794 16 1 0 -1.208452 2.246246 0.064955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104747 0.000000 3 H 1.107024 1.770314 0.000000 4 C 1.534626 2.179537 2.172787 0.000000 5 H 2.179527 2.499345 2.516885 1.104729 0.000000 6 H 2.172745 2.516872 3.087906 1.107033 1.770379 7 C 2.529715 3.491400 2.784709 1.537158 2.179408 8 H 2.919433 3.885255 2.741072 2.180359 2.430012 9 H 3.478301 4.324702 3.834149 2.176768 2.586717 10 C 1.537124 2.179432 2.174111 2.529641 3.491322 11 H 2.180346 2.430123 3.077355 2.919275 3.885125 12 H 2.176752 2.586669 2.422036 3.478285 4.324680 13 C 2.863163 3.915791 3.148230 2.526306 3.464521 14 C 2.526277 3.464565 2.918058 2.863168 3.915744 15 H 3.943794 5.003167 4.138444 3.491691 4.342401 16 H 3.491635 4.342438 3.815634 3.943812 5.003120 6 7 8 9 10 6 H 0.000000 7 C 2.174117 0.000000 8 H 3.077340 1.110498 0.000000 9 H 2.421987 1.107864 1.770936 0.000000 10 C 2.784546 2.989734 3.583359 3.907262 0.000000 11 H 2.740773 3.583215 4.375622 4.306180 1.110500 12 H 3.834001 3.907391 4.306515 4.899746 1.107893 13 C 2.918134 1.500837 2.132873 2.149297 2.499900 14 C 3.148251 2.499905 3.116118 3.304197 1.500848 15 H 3.815807 2.194171 2.614547 2.451689 3.496834 16 H 4.138527 3.496824 4.052596 4.204967 2.194198 11 12 13 14 15 11 H 0.000000 12 H 1.770947 0.000000 13 C 3.116052 3.304272 0.000000 14 C 2.132900 2.149327 1.336982 0.000000 15 H 4.052586 4.205033 1.088499 2.121349 0.000000 16 H 2.614707 2.451651 2.121338 1.088493 2.479683 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 -0.701250 -1.193639 0.312086 2 1 0 -1.249924 -2.107323 0.021216 3 1 0 -0.616744 -1.219162 1.415585 4 6 0 0.700739 -1.193951 -0.312017 5 1 0 1.249064 -2.107781 -0.021017 6 1 0 0.616148 -1.219509 -1.415517 7 6 0 1.490511 0.053976 0.114356 8 1 0 1.858251 -0.070306 1.154801 9 1 0 2.394599 0.157692 -0.517491 10 6 0 -1.490453 0.054542 -0.114471 11 1 0 -1.858062 -0.069621 -1.154979 12 1 0 -2.394648 0.158609 0.517217 13 6 0 0.667309 1.306929 0.043935 14 6 0 -0.666785 1.307193 -0.043896 15 1 0 1.237354 2.233301 0.085346 16 1 0 -1.236463 2.233792 -0.085122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111680 4.5413676 2.5447417 ********************************************************************** 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 -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245266 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877964 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867558 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 0.877966 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867557 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.256199 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860939 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256191 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860937 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867470 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.156641 0.000000 0.000000 0.000000 14 C 0.000000 4.156640 0.000000 0.000000 15 H 0.000000 0.000000 0.867975 0.000000 16 H 0.000000 0.000000 0.000000 0.867975 Mulliken charges: 1 1 C -0.245266 2 H 0.122036 3 H 0.132442 4 C -0.245255 5 H 0.122034 6 H 0.132443 7 C -0.256199 8 H 0.139061 9 H 0.132533 10 C -0.256191 11 H 0.139063 12 H 0.132530 13 C -0.156641 14 C -0.156640 15 H 0.132025 16 H 0.132025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009212 4 C 0.009221 7 C 0.015396 10 C 0.015402 13 C -0.024616 14 C -0.024615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464415554301D+02 E-N=-2.509580268065D+02 KE=-2.116773861352D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C6H10|DK1814|09-Feb-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.7322406256,-1.207453193,0.2565285712|H,-1.2932887 21,-2.0924763844,-0.093365291|H,-0.6571761255,-1.3013977202,1.35700218 83|C,0.6746089377,-1.1932628106,-0.3563748131|H,1.2056239558,-2.132122 5685,-0.1176438968|H,0.5986293167,-1.1502959005,-1.4599614028|C,1.4810 369379,0.0130759345,0.1508487306|H,1.8381998167,-0.1803327797,1.184402 4038|H,2.3918209213,0.1398770382,-0.4670161757|C,-1.4975566132,0.07735 54403,-0.0988685957|H,-1.8586229878,0.0228140869,-1.1476135931|H,-2.40 50710351,0.1579352122,0.5314898728|C,0.6788962837,1.2815725058,0.15096 38469|C,-0.6542551201,1.3094648303,0.0537564241|H,1.2635554776,2.19406 0806,0.2527941354|H,-1.2084524191,2.2462455025,0.0649545948||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.560e-009|RMSF=8.815e-00 6|Dipole=-0.0024118,-0.1460366,-0.0088949|PG=C01 [X(C6H10)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 14:22:56 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7322406256,-1.207453193,0.2565285712 H,0,-1.293288721,-2.0924763844,-0.093365291 H,0,-0.6571761255,-1.3013977202,1.3570021883 C,0,0.6746089377,-1.1932628106,-0.3563748131 H,0,1.2056239558,-2.1321225685,-0.1176438968 H,0,0.5986293167,-1.1502959005,-1.4599614028 C,0,1.4810369379,0.0130759345,0.1508487306 H,0,1.8381998167,-0.1803327797,1.1844024038 H,0,2.3918209213,0.1398770382,-0.4670161757 C,0,-1.4975566132,0.0773554403,-0.0988685957 H,0,-1.8586229878,0.0228140869,-1.1476135931 H,0,-2.4050710351,0.1579352122,0.5314898728 C,0,0.6788962837,1.2815725058,0.1509638469 C,0,-0.6542551201,1.3094648303,0.0537564241 H,0,1.2635554776,2.194060806,0.2527941354 H,0,-1.2084524191,2.2462455025,0.0649545948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.107 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1047 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1105 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1105 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.1079 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.337 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3376 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2723 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.0919 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6116 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 109.5442 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 110.877 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2726 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6078 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 110.88 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3439 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 110.0886 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.5418 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.8258 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.6997 calculate D2E/DX2 analytically ! ! A15 A(4,7,13) 112.5152 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9376 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 108.6041 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 110.0409 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 109.8271 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.6991 calculate D2E/DX2 analytically ! ! A21 A(1,10,14) 112.5146 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 105.9364 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 108.6053 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 110.0408 calculate D2E/DX2 analytically ! ! A25 A(7,13,14) 123.4053 calculate D2E/DX2 analytically ! ! A26 A(7,13,15) 114.9267 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 121.6614 calculate D2E/DX2 analytically ! ! A28 A(10,14,13) 123.4041 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 114.9286 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 121.6608 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -56.2929 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 60.4529 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -178.4872 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.4474 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.1932 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -61.7469 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -178.4891 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -61.7433 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,7) 59.3166 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) -45.4218 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,12) 70.625 calculate D2E/DX2 analytically ! ! D12 D(2,1,10,14) -166.5255 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,11) -162.0172 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,12) -45.9704 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,14) 76.879 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 76.8795 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,12) -167.0737 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,14) -44.2243 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) 76.8905 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) -167.0616 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,13) -44.2112 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) -45.4109 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 70.637 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,13) -166.5126 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -162.0107 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -45.9627 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,13) 76.8877 calculate D2E/DX2 analytically ! ! D28 D(4,7,13,14) 15.9271 calculate D2E/DX2 analytically ! ! D29 D(4,7,13,15) -164.9927 calculate D2E/DX2 analytically ! ! D30 D(8,7,13,14) -105.8708 calculate D2E/DX2 analytically ! ! D31 D(8,7,13,15) 73.2094 calculate D2E/DX2 analytically ! ! D32 D(9,7,13,14) 138.5858 calculate D2E/DX2 analytically ! ! D33 D(9,7,13,15) -42.334 calculate D2E/DX2 analytically ! ! D34 D(1,10,14,13) 15.9417 calculate D2E/DX2 analytically ! ! D35 D(1,10,14,16) -164.974 calculate D2E/DX2 analytically ! ! D36 D(11,10,14,13) -105.8583 calculate D2E/DX2 analytically ! ! D37 D(11,10,14,16) 73.2261 calculate D2E/DX2 analytically ! ! D38 D(12,10,14,13) 138.5991 calculate D2E/DX2 analytically ! ! D39 D(12,10,14,16) -42.3165 calculate D2E/DX2 analytically ! ! D40 D(7,13,14,10) -1.4864 calculate D2E/DX2 analytically ! ! D41 D(7,13,14,16) 179.4892 calculate D2E/DX2 analytically ! ! D42 D(15,13,14,10) 179.4936 calculate D2E/DX2 analytically ! ! D43 D(15,13,14,16) 0.4691 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732241 -1.207453 0.256529 2 1 0 -1.293289 -2.092476 -0.093365 3 1 0 -0.657176 -1.301398 1.357002 4 6 0 0.674609 -1.193263 -0.356375 5 1 0 1.205624 -2.132123 -0.117644 6 1 0 0.598629 -1.150296 -1.459961 7 6 0 1.481037 0.013076 0.150849 8 1 0 1.838200 -0.180333 1.184402 9 1 0 2.391821 0.139877 -0.467016 10 6 0 -1.497557 0.077355 -0.098869 11 1 0 -1.858623 0.022814 -1.147614 12 1 0 -2.405071 0.157935 0.531490 13 6 0 0.678896 1.281573 0.150964 14 6 0 -0.654255 1.309465 0.053756 15 1 0 1.263555 2.194061 0.252794 16 1 0 -1.208452 2.246246 0.064955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104747 0.000000 3 H 1.107024 1.770314 0.000000 4 C 1.534626 2.179537 2.172787 0.000000 5 H 2.179527 2.499345 2.516885 1.104729 0.000000 6 H 2.172745 2.516872 3.087906 1.107033 1.770379 7 C 2.529715 3.491400 2.784709 1.537158 2.179408 8 H 2.919433 3.885255 2.741072 2.180359 2.430012 9 H 3.478301 4.324702 3.834149 2.176768 2.586717 10 C 1.537124 2.179432 2.174111 2.529641 3.491322 11 H 2.180346 2.430123 3.077355 2.919275 3.885125 12 H 2.176752 2.586669 2.422036 3.478285 4.324680 13 C 2.863163 3.915791 3.148230 2.526306 3.464521 14 C 2.526277 3.464565 2.918058 2.863168 3.915744 15 H 3.943794 5.003167 4.138444 3.491691 4.342401 16 H 3.491635 4.342438 3.815634 3.943812 5.003120 6 7 8 9 10 6 H 0.000000 7 C 2.174117 0.000000 8 H 3.077340 1.110498 0.000000 9 H 2.421987 1.107864 1.770936 0.000000 10 C 2.784546 2.989734 3.583359 3.907262 0.000000 11 H 2.740773 3.583215 4.375622 4.306180 1.110500 12 H 3.834001 3.907391 4.306515 4.899746 1.107893 13 C 2.918134 1.500837 2.132873 2.149297 2.499900 14 C 3.148251 2.499905 3.116118 3.304197 1.500848 15 H 3.815807 2.194171 2.614547 2.451689 3.496834 16 H 4.138527 3.496824 4.052596 4.204967 2.194198 11 12 13 14 15 11 H 0.000000 12 H 1.770947 0.000000 13 C 3.116052 3.304272 0.000000 14 C 2.132900 2.149327 1.336982 0.000000 15 H 4.052586 4.205033 1.088499 2.121349 0.000000 16 H 2.614707 2.451651 2.121338 1.088493 2.479683 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 -0.701250 -1.193639 0.312086 2 1 0 -1.249924 -2.107323 0.021216 3 1 0 -0.616744 -1.219162 1.415585 4 6 0 0.700739 -1.193951 -0.312017 5 1 0 1.249064 -2.107781 -0.021017 6 1 0 0.616148 -1.219509 -1.415517 7 6 0 1.490511 0.053976 0.114356 8 1 0 1.858251 -0.070306 1.154801 9 1 0 2.394599 0.157692 -0.517491 10 6 0 -1.490453 0.054542 -0.114471 11 1 0 -1.858062 -0.069621 -1.154979 12 1 0 -2.394648 0.158609 0.517217 13 6 0 0.667309 1.306929 0.043935 14 6 0 -0.666785 1.307193 -0.043896 15 1 0 1.237354 2.233301 0.085346 16 1 0 -1.236463 2.233792 -0.085122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111680 4.5413676 2.5447417 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 146.4415554301 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\cyclohexene2.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) = -0.618507835753E-02 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-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 -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245266 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877964 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867558 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245256 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877966 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867557 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.256199 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860939 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256191 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860937 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867470 13 C 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 H 0.000000 0.000000 0.000000 0.000000 13 C 4.156641 0.000000 0.000000 0.000000 14 C 0.000000 4.156640 0.000000 0.000000 15 H 0.000000 0.000000 0.867975 0.000000 16 H 0.000000 0.000000 0.000000 0.867975 Mulliken charges: 1 1 C -0.245266 2 H 0.122036 3 H 0.132442 4 C -0.245256 5 H 0.122034 6 H 0.132443 7 C -0.256199 8 H 0.139061 9 H 0.132533 10 C -0.256191 11 H 0.139063 12 H 0.132530 13 C -0.156641 14 C -0.156640 15 H 0.132025 16 H 0.132025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009212 4 C 0.009221 7 C 0.015396 10 C 0.015402 13 C -0.024616 14 C -0.024615 APT charges: 1 1 C -0.217297 2 H 0.113933 3 H 0.117546 4 C -0.217275 5 H 0.113929 6 H 0.117542 7 C -0.292151 8 H 0.132875 9 H 0.134524 10 C -0.292122 11 H 0.132875 12 H 0.134515 13 C -0.129114 14 C -0.129127 15 H 0.139659 16 H 0.139661 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014182 4 C 0.014196 7 C -0.024753 10 C -0.024732 13 C 0.010545 14 C 0.010534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464415554301D+02 E-N=-2.509580268093D+02 KE=-2.116773861335D+01 Exact polarizability: 59.570 -0.003 39.689 2.193 0.000 28.852 Approx polarizability: 42.264 -0.002 26.399 1.781 0.000 20.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7771 -1.6582 -0.1141 0.0174 0.0668 0.9965 Low frequencies --- 119.3521 243.5701 343.3653 Diagonal vibrational polarizability: 3.6273506 1.9679184 6.5525812 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 -- 119.3520 243.5701 343.3653 Red. masses -- 1.7421 1.7372 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8571 0.2429 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 -0.01 0.00 0.19 0.04 -0.03 0.44 -0.01 -0.01 0.05 3 1 -0.02 0.21 0.06 0.25 0.32 0.12 0.01 0.03 0.02 4 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 -0.01 -0.01 -0.02 5 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 0.01 -0.01 -0.05 6 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 -0.01 0.03 -0.02 7 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 -0.05 -0.01 0.04 8 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 -0.35 0.07 0.16 9 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 0.13 -0.12 0.29 10 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 0.05 -0.01 -0.04 11 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 0.35 0.07 -0.16 12 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 -0.13 -0.12 -0.29 13 6 -0.02 0.00 0.09 0.00 -0.02 0.06 0.01 0.02 -0.18 14 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 0.02 0.18 15 1 -0.03 0.00 0.26 0.00 -0.03 0.13 0.05 0.01 -0.43 16 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 0.01 0.43 4 5 6 A A A Frequencies -- 469.4704 480.1031 672.1863 Red. masses -- 2.7738 4.2414 1.7008 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2742 0.2504 43.4926 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 0.05 0.13 0.22 0.13 0.04 0.01 0.00 0.09 -0.27 3 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 -0.10 -0.28 0.01 4 6 0.14 -0.16 -0.06 0.04 0.17 0.05 0.03 0.01 0.03 5 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 -0.09 -0.27 6 1 0.31 -0.38 -0.05 0.07 0.29 0.04 -0.10 0.28 0.01 7 6 -0.05 -0.09 0.01 0.27 0.00 0.04 0.05 -0.05 0.04 8 1 -0.20 -0.09 0.08 0.32 0.07 0.03 0.34 -0.01 -0.08 9 1 0.04 0.04 0.17 0.24 -0.02 0.01 -0.11 0.07 -0.20 10 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 0.05 0.05 0.04 11 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 0.34 0.01 -0.08 12 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 -0.11 -0.07 -0.20 13 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 -0.09 -0.12 0.00 14 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 -0.09 0.12 0.00 15 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 -0.01 -0.14 -0.31 16 1 -0.03 0.14 0.05 0.12 -0.09 0.24 -0.01 0.14 -0.31 7 8 9 A A A Frequencies -- 763.9842 806.1750 918.5151 Red. masses -- 1.3112 1.3468 2.3142 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2889 6.5394 18.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 2 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 3 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 4 6 0.01 0.01 0.05 -0.01 -0.04 0.06 -0.09 0.13 -0.04 5 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 6 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 7 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 8 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.06 0.03 9 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 10 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 11 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 12 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 13 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 14 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 15 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 16 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 10 11 12 A A A Frequencies -- 929.1883 942.4485 960.7146 Red. masses -- 1.6646 1.5033 1.9420 Frc consts -- 0.8468 0.7867 1.0560 IR Inten -- 5.9418 4.4331 0.6173 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 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 3 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 4 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 5 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 6 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 7 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 8 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 9 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 10 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 11 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 12 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 13 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 14 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 15 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 16 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 13 14 15 A A A Frequencies -- 995.0628 1027.9129 1071.6996 Red. masses -- 1.9161 2.1213 2.0042 Frc consts -- 1.1178 1.3206 1.3563 IR Inten -- 15.7961 9.1575 0.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 -0.06 -0.02 0.03 -0.02 -0.02 0.12 2 1 0.41 -0.30 0.05 -0.35 0.17 0.09 -0.01 0.04 -0.13 3 1 -0.04 0.05 0.02 0.03 0.02 0.01 -0.08 -0.28 0.08 4 6 0.05 0.10 0.02 0.06 -0.01 -0.03 0.02 -0.02 -0.12 5 1 0.41 0.30 0.05 0.36 0.17 -0.09 0.01 0.04 0.13 6 1 -0.04 -0.05 0.02 -0.03 0.02 -0.01 0.08 -0.28 -0.08 7 6 -0.14 -0.02 -0.02 -0.10 0.10 0.01 0.05 -0.01 0.11 8 1 -0.04 -0.03 -0.03 -0.05 0.17 0.01 0.29 -0.33 -0.06 9 1 -0.15 -0.01 -0.09 -0.13 0.42 -0.02 -0.09 0.30 -0.07 10 6 -0.14 0.02 -0.02 0.10 0.10 -0.01 -0.05 -0.01 -0.11 11 1 -0.04 0.03 -0.03 0.05 0.17 -0.01 -0.29 -0.33 0.06 12 1 -0.15 0.01 -0.09 0.13 0.42 0.02 0.09 0.30 0.07 13 6 0.05 -0.08 0.00 -0.04 -0.15 -0.03 0.02 0.05 -0.11 14 6 0.05 0.08 0.00 0.04 -0.15 0.03 -0.02 0.05 0.11 15 1 0.32 -0.23 0.03 -0.24 -0.01 0.03 0.01 0.04 0.21 16 1 0.32 0.23 0.03 0.24 -0.01 -0.03 -0.01 0.04 -0.21 16 17 18 A A A Frequencies -- 1108.9141 1122.2646 1156.1646 Red. masses -- 1.1195 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2308 1.7848 0.9648 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 -0.13 0.07 0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 3 1 0.26 -0.18 -0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 4 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 5 1 -0.13 -0.07 0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 6 1 0.26 0.18 -0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 7 6 -0.02 0.01 -0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 8 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 9 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 10 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 0.03 0.05 0.03 11 1 -0.08 -0.46 0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 12 1 0.03 0.35 -0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 13 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 14 6 0.00 0.02 0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 15 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 16 1 0.09 0.06 -0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 19 20 21 A A A Frequencies -- 1168.7818 1184.4883 1193.3220 Red. masses -- 1.2397 1.4377 1.3885 Frc consts -- 0.9978 1.1885 1.1650 IR Inten -- 0.1099 1.4559 0.1896 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 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 3 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 4 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 5 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 6 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 7 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 8 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 9 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 10 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 11 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 12 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 13 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 14 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 15 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 16 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 22 23 24 A A A Frequencies -- 1226.0077 1268.1785 1269.7407 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9431 1.0401 1.0659 IR Inten -- 0.9954 58.6941 0.0111 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 0.18 -0.10 -0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 3 1 0.43 -0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 6 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 7 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 8 1 -0.03 0.23 0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 9 1 -0.01 0.31 0.03 0.26 -0.04 0.42 0.25 -0.04 0.40 10 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 11 1 0.03 0.23 -0.06 0.45 -0.03 -0.18 -0.45 0.04 0.18 12 1 0.01 0.31 -0.03 0.26 0.04 0.41 -0.25 -0.04 -0.41 13 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 16 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5356 1288.9975 1293.2527 Red. masses -- 2.0737 1.1007 1.2388 Frc consts -- 2.0129 1.0775 1.2208 IR Inten -- 0.0398 19.3829 8.7765 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 -0.09 0.10 -0.11 -0.04 -0.10 0.48 -0.11 0.15 -0.41 3 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 4 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 5 1 0.09 0.10 0.11 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 6 1 0.33 0.24 -0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 7 6 0.03 0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 8 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 9 1 0.10 0.09 0.12 0.04 0.02 0.07 -0.03 0.10 -0.04 10 6 -0.03 0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 11 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 -0.06 -0.10 0.04 12 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 -0.03 -0.10 -0.04 13 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 14 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 15 1 0.38 -0.26 0.03 0.02 -0.02 0.00 0.02 0.00 0.00 16 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1308.1947 1323.8309 1344.8521 Red. masses -- 1.8260 1.2997 1.7431 Frc consts -- 1.8412 1.3420 1.8575 IR Inten -- 11.6260 4.0017 25.1764 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 -0.28 0.04 0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 3 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 4 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 5 1 -0.28 -0.04 0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 6 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 7 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 8 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 9 1 -0.01 0.21 0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 10 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 11 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 12 1 -0.01 -0.21 0.05 0.00 0.32 -0.06 0.03 -0.39 0.09 13 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 14 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 15 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 16 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 31 32 33 A A A Frequencies -- 1354.3491 1801.0237 2663.6785 Red. masses -- 2.0045 9.2582 1.0776 Frc consts -- 2.1663 17.6936 4.5048 IR Inten -- 1.0879 0.6451 1.2945 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 0.31 -0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 3 1 0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 0.37 4 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 5 1 0.31 0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 6 1 0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 7 6 0.07 -0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 8 1 0.03 0.07 0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 9 1 0.05 0.13 0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 10 6 0.07 0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 11 1 0.03 -0.07 0.01 0.04 0.11 -0.07 -0.16 -0.05 -0.38 12 1 0.05 -0.13 0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 13 6 -0.09 0.14 -0.01 0.60 -0.07 0.04 0.00 0.00 0.00 14 6 -0.09 -0.14 -0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 15 1 0.45 -0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 16 1 0.45 0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 2665.5838 2678.0307 2686.5759 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5901 4.6341 IR Inten -- 26.5948 10.3880 77.6344 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 0.10 0.17 0.04 0.18 0.31 0.08 0.25 0.42 0.11 3 1 0.01 -0.01 0.23 0.02 -0.03 0.39 0.01 -0.03 0.39 4 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 5 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 6 1 0.01 0.01 0.24 -0.02 -0.03 -0.39 0.02 0.03 0.39 7 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 8 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 9 1 0.35 0.03 -0.22 0.28 0.03 -0.17 -0.21 -0.02 0.13 10 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 11 1 -0.18 -0.06 -0.44 0.12 0.03 0.29 0.08 0.02 0.17 12 1 0.35 -0.03 -0.21 -0.28 0.03 0.17 -0.20 0.02 0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 2738.6351 2740.0747 2743.7544 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6336 IR Inten -- 57.6459 2.5222 25.3090 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 0.05 0.09 0.03 -0.02 -0.03 -0.01 -0.27 -0.44 -0.15 3 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 5 1 0.05 -0.09 0.03 0.02 -0.04 0.01 0.27 -0.44 0.15 6 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 7 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 8 1 0.15 -0.06 0.43 0.15 -0.06 0.45 -0.01 0.00 -0.04 9 1 0.41 0.05 -0.29 0.42 0.05 -0.30 0.00 0.00 0.00 10 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 11 1 0.15 0.06 0.45 -0.15 -0.06 -0.44 0.01 0.00 0.04 12 1 0.42 -0.05 -0.30 -0.40 0.05 0.29 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 16 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 40 41 42 A A A Frequencies -- 2745.8242 2747.7721 2759.5857 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7375 4.6931 4.8327 IR Inten -- 83.5948 25.4082 48.9166 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 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 0.01 0.02 0.01 3 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 -0.02 4 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 -0.01 0.02 -0.01 6 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 0.02 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.04 -0.01 0.10 -0.02 0.01 -0.06 9 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 -0.01 0.05 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.04 0.01 0.10 0.02 0.01 0.06 12 1 -0.04 0.00 0.03 0.04 0.00 -0.04 0.08 -0.01 -0.05 13 6 0.03 0.04 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 14 6 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.03 0.05 0.00 15 1 -0.36 -0.57 -0.03 0.10 0.17 0.01 -0.37 -0.59 -0.03 16 1 -0.36 0.57 -0.03 0.10 -0.17 0.01 0.37 -0.59 0.03 ------------------- - 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 383.07723 397.40038 709.20408 X 1.00000 -0.00009 0.00247 Y 0.00009 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): 4.71117 4.54137 2.54474 Zero-point vibrational energy 356542.0 (Joules/Mol) 85.21557 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.72 350.44 494.03 675.46 690.76 (Kelvin) 967.12 1099.20 1159.90 1321.54 1336.89 1355.97 1382.25 1431.67 1478.94 1541.93 1595.48 1614.69 1663.46 1681.61 1704.21 1716.92 1763.95 1824.62 1826.87 1846.72 1854.58 1860.70 1882.20 1904.70 1934.94 1948.60 2591.27 3832.43 3835.18 3853.08 3865.38 3940.28 3942.35 3947.65 3950.62 3953.43 3970.42 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725127D-49 -49.139586 -113.148078 Total V=0 0.210761D+14 13.323789 30.679159 Vib (Bot) 0.210925D-61 -61.675873 -142.013945 Vib (Bot) 1 0.171248D+01 0.233626 0.537943 Vib (Bot) 2 0.803711D+00 -0.094900 -0.218516 Vib (Bot) 3 0.539626D+00 -0.267907 -0.616879 Vib (Bot) 4 0.359446D+00 -0.444366 -1.023190 Vib (Bot) 5 0.348325D+00 -0.458016 -1.054620 Vib (V=0) 0.613060D+01 0.787503 1.813292 Vib (V=0) 1 0.228398D+01 0.358693 0.825920 Vib (V=0) 2 0.144655D+01 0.160332 0.369179 Vib (V=0) 3 0.123566D+01 0.091899 0.211605 Vib (V=0) 4 0.111579D+01 0.047584 0.109566 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070489 11.675233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006035 -0.000015510 -0.000017153 2 1 0.000000826 0.000000787 0.000000143 3 1 0.000004610 0.000004560 0.000009549 4 6 0.000000276 0.000001614 0.000016843 5 1 0.000001261 -0.000006991 -0.000004374 6 1 0.000001252 0.000000283 -0.000005119 7 6 -0.000000552 0.000001522 0.000005981 8 1 -0.000002678 0.000000949 -0.000002960 9 1 0.000001508 0.000001717 -0.000005921 10 6 -0.000021689 0.000019884 0.000001277 11 1 0.000004310 0.000001821 0.000004106 12 1 0.000008861 0.000002235 -0.000001395 13 6 -0.000025494 -0.000004138 -0.000003631 14 6 0.000024240 -0.000012083 0.000005433 15 1 0.000001857 0.000001215 0.000004733 16 1 -0.000004623 0.000002135 -0.000007513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025494 RMS 0.000008815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021530 RMS 0.000004073 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 --- 0.02777 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15159 Eigenvalues --- 0.15895 0.24479 0.24781 0.25342 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27977 0.32128 0.36332 0.36527 0.38198 Eigenvalues --- 0.43746 0.71691 Angle between quadratic step and forces= 71.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012186 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R2 2.09197 0.00001 0.00000 0.00005 0.00005 2.09202 R3 2.90002 0.00000 0.00000 -0.00002 -0.00002 2.90000 R4 2.90474 0.00002 0.00000 0.00006 0.00006 2.90481 R5 2.08764 0.00001 0.00000 0.00001 0.00001 2.08765 R6 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 R7 2.90481 0.00000 0.00000 0.00000 0.00000 2.90481 R8 2.09854 0.00000 0.00000 -0.00003 -0.00003 2.09851 R9 2.09356 0.00000 0.00000 0.00002 0.00002 2.09358 R10 2.83617 0.00000 0.00000 0.00000 0.00000 2.83618 R11 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 R12 2.09361 -0.00001 0.00000 -0.00003 -0.00003 2.09358 R13 2.83619 -0.00001 0.00000 -0.00002 -0.00002 2.83618 R14 2.52653 -0.00002 0.00000 -0.00004 -0.00004 2.52649 R15 2.05697 0.00000 0.00000 0.00001 0.00001 2.05698 R16 2.05695 0.00000 0.00000 0.00003 0.00003 2.05698 A1 1.85594 0.00000 0.00000 0.00005 0.00005 1.85599 A2 1.92462 0.00000 0.00000 0.00003 0.00003 1.92465 A3 1.92147 0.00000 0.00000 0.00001 0.00001 1.92148 A4 1.91308 0.00000 0.00000 -0.00007 -0.00007 1.91302 A5 1.91191 0.00000 0.00000 -0.00007 -0.00007 1.91183 A6 1.93517 0.00000 0.00000 0.00004 0.00004 1.93521 A7 1.92462 0.00000 0.00000 0.00003 0.00003 1.92465 A8 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A9 1.93522 -0.00001 0.00000 -0.00001 -0.00001 1.93521 A10 1.85605 0.00000 0.00000 -0.00006 -0.00006 1.85599 A11 1.92141 0.00000 0.00000 0.00007 0.00007 1.92148 A12 1.91187 0.00000 0.00000 -0.00003 -0.00003 1.91183 A13 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A14 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A15 1.96376 0.00000 0.00000 -0.00003 -0.00003 1.96373 A16 1.84896 0.00000 0.00000 0.00005 0.00005 1.84901 A17 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A18 1.92058 0.00000 0.00000 -0.00005 -0.00005 1.92053 A19 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A20 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A21 1.96375 0.00000 0.00000 -0.00002 -0.00002 1.96373 A22 1.84894 0.00000 0.00000 0.00007 0.00007 1.84901 A23 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A24 1.92057 0.00000 0.00000 -0.00004 -0.00004 1.92053 A25 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A26 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A27 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A28 2.15381 0.00000 0.00000 0.00004 0.00004 2.15385 A29 2.00588 -0.00001 0.00000 -0.00006 -0.00006 2.00583 A30 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 D1 -0.98250 0.00000 0.00000 0.00015 0.00015 -0.98235 D2 1.05510 0.00000 0.00000 0.00010 0.00010 1.05520 D3 -3.11519 0.00000 0.00000 0.00006 0.00006 -3.11513 D4 1.05501 0.00000 0.00000 0.00020 0.00020 1.05520 D5 3.09260 0.00000 0.00000 0.00014 0.00014 3.09275 D6 -1.07769 0.00000 0.00000 0.00010 0.00010 -1.07759 D7 -3.11522 0.00000 0.00000 0.00009 0.00009 -3.11513 D8 -1.07762 0.00000 0.00000 0.00004 0.00004 -1.07759 D9 1.03527 0.00000 0.00000 -0.00001 -0.00001 1.03526 D10 -0.79276 0.00000 0.00000 0.00010 0.00010 -0.79266 D11 1.23264 0.00000 0.00000 0.00018 0.00018 1.23282 D12 -2.90642 0.00000 0.00000 0.00010 0.00010 -2.90631 D13 -2.82773 0.00000 0.00000 0.00008 0.00008 -2.82766 D14 -0.80233 0.00000 0.00000 0.00015 0.00015 -0.80218 D15 1.34179 0.00000 0.00000 0.00008 0.00008 1.34187 D16 1.34180 0.00000 0.00000 0.00018 0.00018 1.34198 D17 -2.91599 0.00000 0.00000 0.00026 0.00026 -2.91573 D18 -0.77186 0.00000 0.00000 0.00018 0.00018 -0.77168 D19 1.34199 0.00000 0.00000 -0.00001 -0.00001 1.34198 D20 -2.91577 0.00000 0.00000 0.00004 0.00004 -2.91573 D21 -0.77163 0.00000 0.00000 -0.00005 -0.00005 -0.77168 D22 -0.79257 0.00000 0.00000 -0.00009 -0.00009 -0.79266 D23 1.23285 0.00000 0.00000 -0.00003 -0.00003 1.23282 D24 -2.90619 0.00000 0.00000 -0.00012 -0.00012 -2.90631 D25 -2.82762 0.00000 0.00000 -0.00004 -0.00004 -2.82766 D26 -0.80220 0.00000 0.00000 0.00002 0.00002 -0.80218 D27 1.34194 0.00000 0.00000 -0.00007 -0.00007 1.34187 D28 0.27798 0.00000 0.00000 -0.00005 -0.00005 0.27793 D29 -2.87967 0.00000 0.00000 -0.00003 -0.00003 -2.87970 D30 -1.84779 0.00000 0.00000 -0.00008 -0.00008 -1.84788 D31 1.27775 0.00000 0.00000 -0.00006 -0.00006 1.27768 D32 2.41878 0.00000 0.00000 -0.00013 -0.00013 2.41865 D33 -0.73887 0.00000 0.00000 -0.00011 -0.00011 -0.73898 D34 0.27823 0.00000 0.00000 -0.00031 -0.00031 0.27793 D35 -2.87934 0.00000 0.00000 -0.00036 -0.00036 -2.87970 D36 -1.84758 0.00000 0.00000 -0.00030 -0.00030 -1.84788 D37 1.27804 0.00000 0.00000 -0.00035 -0.00035 1.27768 D38 2.41901 0.00000 0.00000 -0.00036 -0.00036 2.41865 D39 -0.73856 0.00000 0.00000 -0.00042 -0.00042 -0.73898 D40 -0.02594 0.00000 0.00000 0.00024 0.00024 -0.02570 D41 3.13268 0.00000 0.00000 0.00030 0.00030 3.13297 D42 3.13275 0.00000 0.00000 0.00022 0.00022 3.13297 D43 0.00819 0.00000 0.00000 0.00028 0.00028 0.00846 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-7.377783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 -DE/DX = 0.0 ! ! R2 R(1,3) 1.107 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,13) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1105 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1079 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5008 -DE/DX = 0.0 ! ! R14 R(13,14) 1.337 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3376 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2723 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0919 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6116 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.5442 -DE/DX = 0.0 ! ! A6 A(4,1,10) 110.877 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2726 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6078 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.88 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3439 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0886 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5418 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.8258 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.6997 -DE/DX = 0.0 ! ! A15 A(4,7,13) 112.5152 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9376 -DE/DX = 0.0 ! ! A17 A(8,7,13) 108.6041 -DE/DX = 0.0 ! ! A18 A(9,7,13) 110.0409 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.8271 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.6991 -DE/DX = 0.0 ! ! A21 A(1,10,14) 112.5146 -DE/DX = 0.0 ! ! A22 A(11,10,12) 105.9364 -DE/DX = 0.0 ! ! A23 A(11,10,14) 108.6053 -DE/DX = 0.0 ! ! A24 A(12,10,14) 110.0408 -DE/DX = 0.0 ! ! A25 A(7,13,14) 123.4053 -DE/DX = 0.0 ! ! A26 A(7,13,15) 114.9267 -DE/DX = 0.0 ! ! A27 A(14,13,15) 121.6614 -DE/DX = 0.0 ! ! A28 A(10,14,13) 123.4041 -DE/DX = 0.0 ! ! A29 A(10,14,16) 114.9286 -DE/DX = 0.0 ! ! A30 A(13,14,16) 121.6608 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.2929 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4529 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -178.4872 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4474 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.1932 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.7469 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -178.4891 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -61.7433 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) 59.3166 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -45.4218 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 70.625 -DE/DX = 0.0 ! ! D12 D(2,1,10,14) -166.5255 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -162.0172 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) -45.9704 -DE/DX = 0.0 ! ! D15 D(3,1,10,14) 76.879 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 76.8795 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -167.0737 -DE/DX = 0.0 ! ! D18 D(4,1,10,14) -44.2243 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 76.8905 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -167.0616 -DE/DX = 0.0 ! ! D21 D(1,4,7,13) -44.2112 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -45.4109 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 70.637 -DE/DX = 0.0 ! ! D24 D(5,4,7,13) -166.5126 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -162.0107 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -45.9627 -DE/DX = 0.0 ! ! D27 D(6,4,7,13) 76.8877 -DE/DX = 0.0 ! ! D28 D(4,7,13,14) 15.9271 -DE/DX = 0.0 ! ! D29 D(4,7,13,15) -164.9927 -DE/DX = 0.0 ! ! D30 D(8,7,13,14) -105.8708 -DE/DX = 0.0 ! ! D31 D(8,7,13,15) 73.2094 -DE/DX = 0.0 ! ! D32 D(9,7,13,14) 138.5858 -DE/DX = 0.0 ! ! D33 D(9,7,13,15) -42.334 -DE/DX = 0.0 ! ! D34 D(1,10,14,13) 15.9417 -DE/DX = 0.0 ! ! D35 D(1,10,14,16) -164.974 -DE/DX = 0.0 ! ! D36 D(11,10,14,13) -105.8583 -DE/DX = 0.0 ! ! D37 D(11,10,14,16) 73.2261 -DE/DX = 0.0 ! ! D38 D(12,10,14,13) 138.5991 -DE/DX = 0.0 ! ! D39 D(12,10,14,16) -42.3165 -DE/DX = 0.0 ! ! D40 D(7,13,14,10) -1.4864 -DE/DX = 0.0 ! ! D41 D(7,13,14,16) 179.4892 -DE/DX = 0.0 ! ! D42 D(15,13,14,10) 179.4936 -DE/DX = 0.0 ! ! D43 D(15,13,14,16) 0.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C6H10|DK1814|09-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.7322406256,-1.207453193,0.2565285712|H,-1.29 3288721,-2.0924763844,-0.093365291|H,-0.6571761255,-1.3013977202,1.357 0021883|C,0.6746089377,-1.1932628106,-0.3563748131|H,1.2056239558,-2.1 321225685,-0.1176438968|H,0.5986293167,-1.1502959005,-1.4599614028|C,1 .4810369379,0.0130759345,0.1508487306|H,1.8381998167,-0.1803327797,1.1 844024038|H,2.3918209213,0.1398770382,-0.4670161757|C,-1.4975566132,0. 0773554403,-0.0988685957|H,-1.8586229878,0.0228140869,-1.1476135931|H, -2.4050710351,0.1579352122,0.5314898728|C,0.6788962837,1.2815725058,0. 1509638469|C,-0.6542551201,1.3094648303,0.0537564241|H,1.2635554776,2. 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A. M. DIRAC, 1929 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 Thu Feb 09 14:23:02 2017.