Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3624. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -0.90269 -0.64508 1.11796 H -1.94745 -0.38629 1.02114 C 0.09722 0.43319 1.59985 H 0.87477 -0.02003 2.16628 H 0.52771 0.91286 0.68598 C -0.61048 1.42728 2.47118 H -1.38638 1.91088 1.91673 H -1.03385 0.92407 3.30443 C -0.49719 -1.86753 0.83875 H 0.53826 -2.15913 0.91243 H -1.23205 -2.60611 0.51083 C 0.41939 2.46444 2.9666 H 1.44231 2.15753 3.04784 C 0.03806 3.72038 3.28983 H -0.98953 3.96255 3.18991 H 0.76579 4.42701 3.63164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.5475 estimate D2E/DX2 ! ! R3 R(1,9) 1.3179 estimate D2E/DX2 ! ! R4 R(3,4) 1.0634 estimate D2E/DX2 ! ! R5 R(3,5) 1.1183 estimate D2E/DX2 ! ! R6 R(3,6) 1.4994 estimate D2E/DX2 ! ! R7 R(6,7) 1.0693 estimate D2E/DX2 ! ! R8 R(6,8) 1.0615 estimate D2E/DX2 ! ! R9 R(6,12) 1.5433 estimate D2E/DX2 ! ! R10 R(9,10) 1.0782 estimate D2E/DX2 ! ! R11 R(9,11) 1.0923 estimate D2E/DX2 ! ! R12 R(12,13) 1.0711 estimate D2E/DX2 ! ! R13 R(12,14) 1.3518 estimate D2E/DX2 ! ! R14 R(14,15) 1.0605 estimate D2E/DX2 ! ! R15 R(14,16) 1.0704 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.059 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.041 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.8973 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9596 estimate D2E/DX2 ! ! A5 A(1,3,5) 107.0454 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.752 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.6714 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.5503 estimate D2E/DX2 ! ! A9 A(5,3,6) 111.8518 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.9388 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.2759 estimate D2E/DX2 ! ! A12 A(3,6,12) 108.49 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.3912 estimate D2E/DX2 ! ! A14 A(7,6,12) 110.2886 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4358 estimate D2E/DX2 ! ! A16 A(1,9,10) 122.1317 estimate D2E/DX2 ! ! A17 A(1,9,11) 118.9357 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.9287 estimate D2E/DX2 ! ! A19 A(6,12,13) 117.9756 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.8583 estimate D2E/DX2 ! ! A21 A(13,12,14) 121.166 estimate D2E/DX2 ! ! A22 A(12,14,15) 117.5801 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8629 estimate D2E/DX2 ! ! A24 A(15,14,16) 122.557 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 147.2316 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -93.6944 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 27.8889 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -32.1646 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 86.9094 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -151.5073 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.2622 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0057 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -1.3475 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.3846 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.8869 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 59.1812 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 178.433 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 178.9098 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -61.022 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 58.2297 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 57.7699 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 177.838 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -62.9103 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -27.1246 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 153.0036 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -147.5879 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 32.5403 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 92.0267 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -87.8452 estimate D2E/DX2 ! ! D26 D(6,12,14,15) -0.0079 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -179.9908 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.8757 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1415 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902690 -0.645081 1.117959 2 1 0 -1.947449 -0.386287 1.021136 3 6 0 0.097220 0.433194 1.599854 4 1 0 0.874766 -0.020026 2.166282 5 1 0 0.527710 0.912859 0.685981 6 6 0 -0.610475 1.427281 2.471180 7 1 0 -1.386382 1.910877 1.916733 8 1 0 -1.033853 0.924072 3.304435 9 6 0 -0.497191 -1.867530 0.838754 10 1 0 0.538256 -2.159135 0.912433 11 1 0 -1.232048 -2.606109 0.510829 12 6 0 0.419387 2.464439 2.966603 13 1 0 1.442308 2.157526 3.047839 14 6 0 0.038061 3.720385 3.289833 15 1 0 -0.989532 3.962549 3.189905 16 1 0 0.765793 4.427012 3.631644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080680 0.000000 3 C 1.547488 2.277528 0.000000 4 H 2.156159 3.067638 1.063403 0.000000 5 H 2.158663 2.815408 1.118287 1.783820 0.000000 6 C 2.492244 2.679394 1.499416 2.096092 2.178768 7 H 2.721197 2.528606 2.117790 2.983865 2.484862 8 H 2.694461 2.786602 2.103778 2.414444 3.048755 9 C 1.317865 2.081007 2.495181 2.656665 2.967209 10 H 2.100220 3.055083 2.717946 2.502231 3.080347 11 H 2.079114 2.387430 3.491460 3.723844 3.938346 12 C 3.851557 4.184901 2.469363 2.649614 2.760502 13 H 4.132560 4.697761 2.622831 2.416812 2.822066 14 C 4.965817 5.094506 3.696641 3.994135 3.860311 15 H 5.052797 4.953135 4.020652 4.514899 4.227561 16 H 5.901574 6.110997 4.530534 4.683515 4.591610 6 7 8 9 10 6 C 0.000000 7 H 1.069256 0.000000 8 H 1.061500 1.738901 0.000000 9 C 3.678780 4.028530 3.763062 0.000000 10 H 4.075739 4.612791 4.207061 1.078245 0.000000 11 H 4.527423 4.733238 4.506184 1.092268 1.869505 12 C 1.543295 2.160894 2.144474 4.912618 5.060749 13 H 2.253821 3.056423 2.778241 4.984254 4.900084 14 C 2.519746 2.681187 2.994758 6.125282 6.361680 15 H 2.662299 2.447002 3.040958 6.305564 6.707908 16 H 3.498454 3.728769 3.951757 7.001187 7.129040 11 12 13 14 15 11 H 0.000000 12 C 5.870991 0.000000 13 H 6.023356 1.071056 0.000000 14 C 7.025708 1.351772 2.114946 0.000000 15 H 7.098136 2.068635 3.031853 1.060460 0.000000 16 H 7.949569 2.100944 2.439071 1.070398 1.868696 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 1.884688 0.421354 0.124282 2 1 0 1.835837 1.495371 0.233702 3 6 0 0.580042 -0.404643 0.225987 4 1 0 0.637322 -1.253707 -0.411692 5 1 0 0.485206 -0.738072 1.289188 6 6 0 -0.586114 0.435281 -0.201633 7 1 0 -0.675887 1.287298 0.438145 8 1 0 -0.436649 0.759401 -1.201327 9 6 0 3.041792 -0.166577 -0.104221 10 1 0 3.131131 -1.236158 -0.207318 11 1 0 3.941239 0.448487 -0.179990 12 6 0 -1.863866 -0.427004 -0.126958 13 1 0 -1.762400 -1.486759 -0.244366 14 6 0 -3.073023 0.141560 0.077885 15 1 0 -3.108001 1.196063 0.184540 16 1 0 -3.948916 -0.471746 0.127072 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8447307 1.3262692 1.2728385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2077995807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722193. 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(RHF) = -231.678283850 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17651 -11.17343 -11.16738 -11.16211 -11.15851 Alpha occ. eigenvalues -- -11.15808 -1.10060 -1.04622 -0.97945 -0.85074 Alpha occ. eigenvalues -- -0.77326 -0.74713 -0.64499 -0.63882 -0.61736 Alpha occ. eigenvalues -- -0.58329 -0.55857 -0.52160 -0.49958 -0.49519 Alpha occ. eigenvalues -- -0.44993 -0.36135 -0.35403 Alpha virt. eigenvalues -- 0.17400 0.19467 0.28391 0.29299 0.29721 Alpha virt. eigenvalues -- 0.31535 0.32314 0.33226 0.36329 0.38683 Alpha virt. eigenvalues -- 0.39087 0.39759 0.47242 0.48334 0.51803 Alpha virt. eigenvalues -- 0.57333 0.58886 0.87501 0.90107 0.95036 Alpha virt. eigenvalues -- 0.96088 0.99464 1.00622 1.01242 1.04291 Alpha virt. eigenvalues -- 1.08559 1.09973 1.10870 1.12134 1.14075 Alpha virt. eigenvalues -- 1.19643 1.23609 1.28368 1.31876 1.33738 Alpha virt. eigenvalues -- 1.36163 1.37949 1.39288 1.41055 1.44397 Alpha virt. eigenvalues -- 1.45665 1.46822 1.61755 1.67050 1.67847 Alpha virt. eigenvalues -- 1.75459 1.76514 2.02946 2.05891 2.17712 Alpha virt. eigenvalues -- 2.58964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280533 0.400147 0.280156 -0.044149 -0.047456 -0.083659 2 H 0.400147 0.449938 -0.032627 0.001717 0.001165 -0.002372 3 C 0.280156 -0.032627 5.472915 0.394277 0.384380 0.218073 4 H -0.044149 0.001717 0.394277 0.490759 -0.020999 -0.052128 5 H -0.047456 0.001165 0.384380 -0.020999 0.504636 -0.044199 6 C -0.083659 -0.002372 0.218073 -0.052128 -0.044199 5.478717 7 H -0.001330 0.001772 -0.046390 0.003544 -0.001890 0.392724 8 H -0.000360 0.000571 -0.051906 -0.001648 0.003367 0.385724 9 C 0.536464 -0.041477 -0.087503 0.000207 -0.001685 0.003309 10 H -0.053676 0.002063 -0.002080 0.001404 0.000348 0.000034 11 H -0.055837 -0.002206 0.002956 0.000037 -0.000069 -0.000090 12 C 0.005279 0.000029 -0.088405 -0.001784 -0.000458 0.281411 13 H 0.000029 0.000001 -0.002499 0.002160 0.000541 -0.036467 14 C -0.000081 0.000000 0.003325 0.000103 0.000087 -0.082882 15 H 0.000001 0.000000 0.000019 0.000002 0.000006 -0.001697 16 H 0.000000 0.000000 -0.000081 0.000000 -0.000004 0.002592 7 8 9 10 11 12 1 C -0.001330 -0.000360 0.536464 -0.053676 -0.055837 0.005279 2 H 0.001772 0.000571 -0.041477 0.002063 -0.002206 0.000029 3 C -0.046390 -0.051906 -0.087503 -0.002080 0.002956 -0.088405 4 H 0.003544 -0.001648 0.000207 0.001404 0.000037 -0.001784 5 H -0.001890 0.003367 -0.001685 0.000348 -0.000069 -0.000458 6 C 0.392724 0.385724 0.003309 0.000034 -0.000090 0.281411 7 H 0.488742 -0.022420 0.000076 0.000001 0.000000 -0.042139 8 H -0.022420 0.490512 0.000158 0.000009 -0.000005 -0.044941 9 C 0.000076 0.000158 5.214693 0.402111 0.395590 -0.000093 10 H 0.000001 0.000009 0.402111 0.461776 -0.018982 0.000000 11 H 0.000000 -0.000005 0.395590 -0.018982 0.475155 0.000001 12 C -0.042139 -0.044941 -0.000093 0.000000 0.000001 5.279333 13 H 0.001742 0.001292 -0.000001 0.000000 0.000000 0.397490 14 C -0.000180 -0.001508 0.000000 0.000000 0.000000 0.540222 15 H 0.001558 0.000306 0.000000 0.000000 0.000000 -0.059573 16 H 0.000046 -0.000055 0.000000 0.000000 0.000000 -0.051320 13 14 15 16 1 C 0.000029 -0.000081 0.000001 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 C -0.002499 0.003325 0.000019 -0.000081 4 H 0.002160 0.000103 0.000002 0.000000 5 H 0.000541 0.000087 0.000006 -0.000004 6 C -0.036467 -0.082882 -0.001697 0.002592 7 H 0.001742 -0.000180 0.001558 0.000046 8 H 0.001292 -0.001508 0.000306 -0.000055 9 C -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397490 0.540222 -0.059573 -0.051320 13 H 0.450965 -0.037015 0.002129 -0.001284 14 C -0.037015 5.213444 0.403263 0.394441 15 H 0.002129 0.403263 0.460048 -0.016456 16 H -0.001284 0.394441 -0.016456 0.459051 Mulliken charges: 1 1 C -0.216060 2 H 0.221279 3 C -0.444610 4 H 0.226499 5 H 0.222229 6 C -0.459090 7 H 0.224144 8 H 0.240905 9 C -0.421849 10 H 0.206993 11 H 0.203450 12 C -0.215052 13 H 0.220917 14 C -0.433218 15 H 0.210394 16 H 0.213069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005219 3 C 0.004118 6 C 0.005959 9 C -0.011406 12 C 0.005865 14 C -0.009755 Electronic spatial extent (au): = 937.6883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0278 Y= 0.0130 Z= -0.0300 Tot= 0.0429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4759 YY= -36.0582 ZZ= -42.2345 XY= 0.1972 XZ= -0.6388 YZ= 0.7477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2197 YY= 3.1980 ZZ= -2.9783 XY= 0.1972 XZ= -0.6388 YZ= 0.7477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6971 YYY= 0.1662 ZZZ= 0.0996 XYY= 0.1748 XXY= -0.4169 XXZ= -0.2172 XZZ= 0.2103 YZZ= 0.0384 YYZ= -0.1008 XYZ= -0.0765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.6846 YYYY= -104.9582 ZZZZ= -62.7697 XXXY= 11.5755 XXXZ= -16.3361 YYYX= -0.7965 YYYZ= 3.6747 ZZZX= 0.3923 ZZZY= -0.9678 XXYY= -190.8097 XXZZ= -228.1359 YYZZ= -29.5840 XXYZ= 3.2998 YYXZ= -0.8559 ZZXY= -1.5000 N-N= 2.122077995807D+02 E-N=-9.625633638066D+02 KE= 2.312274690314D+02 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 0.022408900 -0.002521510 0.004947732 2 1 0.005382993 0.002983991 0.000808514 3 6 -0.022394863 -0.011862663 -0.042481644 4 1 0.012536946 -0.009454485 0.002194162 5 1 -0.005498825 -0.004392588 0.020469464 6 6 0.031686448 0.025813111 0.004092580 7 1 -0.008191488 0.006959690 -0.002051684 8 1 -0.008274654 -0.008074875 0.013854471 9 6 -0.018889358 -0.006411045 -0.005591815 10 1 -0.004694154 -0.001665012 0.000226108 11 1 0.013766253 0.003818574 0.002602645 12 6 -0.035649446 0.040782020 0.008978157 13 1 0.001822383 -0.001812999 0.000703041 14 6 0.028263311 -0.052463140 -0.012097077 15 1 -0.007339636 0.012252294 0.001956110 16 1 -0.004934810 0.006048637 0.001389236 ------------------------------------------------------------------- Cartesian Forces: Max 0.052463140 RMS 0.016786485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038343512 RMS 0.009176520 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00774 0.01267 0.01422 Eigenvalues --- 0.02727 0.02727 0.03175 0.03176 0.04574 Eigenvalues --- 0.04692 0.05608 0.05707 0.08581 0.08843 Eigenvalues --- 0.12317 0.12447 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21986 Eigenvalues --- 0.22000 0.22000 0.27866 0.28229 0.31738 Eigenvalues --- 0.32439 0.34552 0.35912 0.36207 0.37097 Eigenvalues --- 0.37180 0.37324 0.38076 0.38325 0.38462 Eigenvalues --- 0.54646 0.62466 RFO step: Lambda=-1.89599570D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06074583 RMS(Int)= 0.00136186 Iteration 2 RMS(Cart)= 0.00162013 RMS(Int)= 0.00041262 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00041262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04219 -0.00456 0.00000 -0.01207 -0.01207 2.03012 R2 2.92433 -0.00990 0.00000 -0.03327 -0.03327 2.89106 R3 2.49040 0.00151 0.00000 0.00235 0.00235 2.49276 R4 2.00954 0.01437 0.00000 0.03594 0.03594 2.04548 R5 2.11326 -0.02073 0.00000 -0.06163 -0.06163 2.05163 R6 2.83349 0.03057 0.00000 0.08905 0.08905 2.92253 R7 2.02060 0.01016 0.00000 0.02589 0.02589 2.04649 R8 2.00594 0.01800 0.00000 0.04476 0.04476 2.05071 R9 2.91641 -0.00837 0.00000 -0.02780 -0.02780 2.88860 R10 2.03759 -0.00404 0.00000 -0.01061 -0.01061 2.02698 R11 2.06409 -0.01263 0.00000 -0.03464 -0.03464 2.02945 R12 2.02400 0.00231 0.00000 0.00593 0.00593 2.02994 R13 2.55448 -0.03834 0.00000 -0.06781 -0.06781 2.48666 R14 2.00398 0.00973 0.00000 0.02410 0.02410 2.02808 R15 2.02276 0.00108 0.00000 0.00277 0.00277 2.02553 A1 2.07797 -0.01152 0.00000 -0.05404 -0.05407 2.02390 A2 2.09511 -0.00314 0.00000 -0.00720 -0.00723 2.08788 A3 2.11006 0.01466 0.00000 0.06138 0.06135 2.17140 A4 1.91916 -0.00746 0.00000 -0.03619 -0.03730 1.88185 A5 1.86829 0.00101 0.00000 0.02176 0.02242 1.89071 A6 1.91553 0.01218 0.00000 0.05939 0.05906 1.97460 A7 1.91413 -0.00019 0.00000 -0.02739 -0.02731 1.88682 A8 1.89456 0.00236 0.00000 0.02826 0.02831 1.92287 A9 1.95218 -0.00807 0.00000 -0.04695 -0.04739 1.90480 A10 1.91879 -0.00224 0.00000 0.00197 0.00250 1.92130 A11 1.90723 -0.00417 0.00000 -0.00772 -0.00798 1.89925 A12 1.89351 0.01736 0.00000 0.08042 0.08011 1.97362 A13 1.90924 0.00122 0.00000 -0.02008 -0.02077 1.88847 A14 1.92490 -0.00765 0.00000 -0.04027 -0.04110 1.88380 A15 1.91002 -0.00446 0.00000 -0.01357 -0.01451 1.89551 A16 2.13160 -0.00138 0.00000 -0.00768 -0.00770 2.12390 A17 2.07582 0.00806 0.00000 0.04509 0.04507 2.12089 A18 2.07570 -0.00668 0.00000 -0.03729 -0.03731 2.03839 A19 2.05906 -0.00766 0.00000 -0.03343 -0.03343 2.02563 A20 2.10937 0.01334 0.00000 0.05581 0.05581 2.16518 A21 2.11474 -0.00568 0.00000 -0.02238 -0.02238 2.09236 A22 2.05216 0.00891 0.00000 0.04976 0.04976 2.10192 A23 2.09200 0.00348 0.00000 0.01947 0.01947 2.11147 A24 2.13902 -0.01239 0.00000 -0.06923 -0.06923 2.06979 D1 2.56968 0.00419 0.00000 0.07138 0.07094 2.64062 D2 -1.63528 0.00043 0.00000 0.03129 0.03073 -1.60454 D3 0.48675 -0.00166 0.00000 0.02220 0.02297 0.50972 D4 -0.56138 0.00367 0.00000 0.05661 0.05632 -0.50506 D5 1.51686 -0.00009 0.00000 0.01652 0.01611 1.53297 D6 -2.64430 -0.00217 0.00000 0.00743 0.00835 -2.63595 D7 3.12872 0.00095 0.00000 0.01595 0.01584 -3.13863 D8 -0.00010 0.00034 0.00000 0.00403 0.00392 0.00382 D9 -0.02352 0.00141 0.00000 0.03059 0.03070 0.00718 D10 3.13085 0.00081 0.00000 0.01868 0.01879 -3.13355 D11 -1.06268 -0.00054 0.00000 0.00550 0.00657 -1.05610 D12 1.03291 -0.00300 0.00000 -0.02276 -0.02217 1.01074 D13 3.11424 -0.00060 0.00000 0.00369 0.00434 3.11858 D14 3.12257 -0.00017 0.00000 -0.00313 -0.00327 3.11929 D15 -1.06504 -0.00263 0.00000 -0.03139 -0.03202 -1.09705 D16 1.01630 -0.00023 0.00000 -0.00494 -0.00551 1.01079 D17 1.00827 0.00361 0.00000 0.04193 0.04191 1.05018 D18 3.10386 0.00114 0.00000 0.01368 0.01317 3.11703 D19 -1.09799 0.00355 0.00000 0.04012 0.03967 -1.05832 D20 -0.47341 -0.00049 0.00000 -0.03651 -0.03693 -0.51034 D21 2.67042 -0.00042 0.00000 -0.03427 -0.03469 2.63573 D22 -2.57589 -0.00397 0.00000 -0.06486 -0.06410 -2.64000 D23 0.56794 -0.00390 0.00000 -0.06262 -0.06186 0.50607 D24 1.60617 0.00214 0.00000 -0.00621 -0.00655 1.59962 D25 -1.53319 0.00221 0.00000 -0.00397 -0.00431 -1.53750 D26 -0.00014 -0.00052 0.00000 -0.01166 -0.01167 -0.01180 D27 -3.14143 -0.00033 0.00000 -0.00761 -0.00762 3.13414 D28 -3.13942 -0.00045 0.00000 -0.00934 -0.00934 3.13443 D29 0.00247 -0.00026 0.00000 -0.00529 -0.00529 -0.00282 Item Value Threshold Converged? Maximum Force 0.038344 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.197027 0.001800 NO RMS Displacement 0.060102 0.001200 NO Predicted change in Energy=-1.034195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874270 -0.688427 1.101119 2 1 0 -1.904228 -0.397255 1.008836 3 6 0 0.089510 0.400454 1.576518 4 1 0 0.904763 -0.083641 2.098675 5 1 0 0.497539 0.900233 0.703350 6 6 0 -0.582820 1.449184 2.492987 7 1 0 -1.383691 1.948368 1.961742 8 1 0 -1.010449 0.941189 3.351302 9 6 0 -0.516546 -1.922989 0.804574 10 1 0 0.501695 -2.249904 0.887336 11 1 0 -1.232258 -2.649283 0.467534 12 6 0 0.388358 2.518419 2.993104 13 1 0 1.412766 2.213039 3.099070 14 6 0 0.037068 3.750450 3.293522 15 1 0 -0.982666 4.066811 3.184699 16 1 0 0.759110 4.459376 3.647032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074295 0.000000 3 C 1.529882 2.221170 0.000000 4 H 2.127402 3.029279 1.082420 0.000000 5 H 2.136333 2.746867 1.085674 1.755212 0.000000 6 C 2.567415 2.712593 1.546537 2.172082 2.161324 7 H 2.820083 2.584750 2.171349 3.063467 2.494225 8 H 2.781639 2.842081 2.156887 2.507466 3.047515 9 C 1.319109 2.072498 2.522219 2.660454 3.001533 10 H 2.092175 3.039003 2.769344 2.514458 3.155508 11 H 2.091541 2.411677 3.503971 3.716180 3.955612 12 C 3.931628 4.206475 2.565502 2.799535 2.805961 13 H 4.200101 4.710113 2.711943 2.556091 2.881072 14 C 5.033964 5.117800 3.764748 4.108626 3.878758 15 H 5.192817 5.050896 4.144633 4.687014 4.286644 16 H 5.970718 6.135170 4.605457 4.801836 4.626141 6 7 8 9 10 6 C 0.000000 7 H 1.082958 0.000000 8 H 1.085187 1.756301 0.000000 9 C 3.771827 4.132600 3.864360 0.000000 10 H 4.175828 4.725940 4.305901 1.072632 0.000000 11 H 4.617539 4.836733 4.610510 1.073937 1.828204 12 C 1.528584 2.128104 2.138369 5.033351 5.213828 13 H 2.221075 3.030468 2.748307 5.108198 5.063564 14 C 2.514148 2.653243 2.998762 6.220069 6.481501 15 H 2.736844 2.478760 3.130182 6.462196 6.883465 16 H 3.491969 3.706340 3.949231 7.102214 7.259243 11 12 13 14 15 11 H 0.000000 12 C 5.975788 0.000000 13 H 6.128891 1.074195 0.000000 14 C 7.110132 1.315886 2.072194 0.000000 15 H 7.249221 2.077001 3.030164 1.073212 0.000000 16 H 8.037897 2.081440 2.402823 1.071862 1.844354 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 1.921159 0.397888 0.119656 2 1 0 1.833737 1.462489 0.234079 3 6 0 0.619020 -0.397097 0.233556 4 1 0 0.722336 -1.290219 -0.369181 5 1 0 0.493899 -0.700956 1.268303 6 6 0 -0.624630 0.406589 -0.212764 7 1 0 -0.739399 1.288070 0.405798 8 1 0 -0.483255 0.728901 -1.239291 9 6 0 3.105780 -0.139279 -0.099832 10 1 0 3.230757 -1.197609 -0.221720 11 1 0 3.992304 0.463437 -0.164253 12 6 0 -1.920764 -0.399360 -0.128788 13 1 0 -1.825790 -1.461020 -0.262031 14 6 0 -3.105616 0.130964 0.086708 15 1 0 -3.209787 1.189781 0.227561 16 1 0 -3.984495 -0.481104 0.129517 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7012350 1.2758193 1.2303758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7821618150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002747 -0.000375 -0.001637 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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(RHF) = -231.687718938 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0020 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 0.003807226 0.001825810 0.003410162 2 1 -0.001480965 0.000859620 -0.001271069 3 6 -0.005132135 -0.005178855 -0.005117568 4 1 0.002847271 0.002360098 0.001102877 5 1 0.001068796 0.001679638 0.000687690 6 6 0.005416316 0.003475651 0.003678373 7 1 -0.002678968 -0.002454606 -0.000733259 8 1 -0.001078952 -0.001194429 -0.000019598 9 6 -0.003098332 0.005127377 0.001636124 10 1 0.001182621 -0.001373890 0.000371565 11 1 0.000942865 0.000113077 -0.000326951 12 6 -0.002778811 -0.005977313 -0.004295241 13 1 0.001442302 -0.000996886 0.001348867 14 6 0.001455017 -0.005193097 -0.002464183 15 1 0.000189906 0.004376110 0.001019243 16 1 -0.002104158 0.002551696 0.000972967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977313 RMS 0.002817439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006702921 RMS 0.002106948 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.44D-03 DEPred=-1.03D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1203D-01 Trust test= 9.12D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00774 0.01271 0.01456 Eigenvalues --- 0.02724 0.02727 0.03171 0.03176 0.04176 Eigenvalues --- 0.04188 0.05526 0.05539 0.09339 0.09479 Eigenvalues --- 0.12803 0.13144 0.14924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.21486 0.22000 Eigenvalues --- 0.22011 0.24371 0.26916 0.28097 0.31821 Eigenvalues --- 0.34206 0.34852 0.36044 0.36509 0.36969 Eigenvalues --- 0.37174 0.37354 0.38006 0.38437 0.38457 Eigenvalues --- 0.55466 0.62857 RFO step: Lambda=-2.86620773D-03 EMin= 2.28665430D-03 Quartic linear search produced a step of 0.00176. Iteration 1 RMS(Cart)= 0.08496768 RMS(Int)= 0.00260546 Iteration 2 RMS(Cart)= 0.00370222 RMS(Int)= 0.00008754 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00008745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 0.00176 -0.00002 0.00382 0.00380 2.03392 R2 2.89106 -0.00670 -0.00006 -0.02637 -0.02643 2.86463 R3 2.49276 -0.00426 0.00000 -0.00653 -0.00653 2.48623 R4 2.04548 0.00162 0.00006 0.00718 0.00725 2.05272 R5 2.05163 0.00062 -0.00011 -0.00321 -0.00332 2.04831 R6 2.92253 -0.00390 0.00016 -0.00441 -0.00425 2.91828 R7 2.04649 0.00121 0.00005 0.00534 0.00539 2.05188 R8 2.05071 0.00097 0.00008 0.00622 0.00629 2.05700 R9 2.88860 -0.00592 -0.00005 -0.02291 -0.02296 2.86565 R10 2.02698 0.00157 -0.00002 0.00338 0.00336 2.03034 R11 2.02945 -0.00060 -0.00006 -0.00460 -0.00466 2.02479 R12 2.02994 0.00179 0.00001 0.00525 0.00526 2.03519 R13 2.48666 0.00164 -0.00012 -0.00270 -0.00281 2.48385 R14 2.02808 0.00101 0.00004 0.00458 0.00462 2.03270 R15 2.02553 0.00059 0.00000 0.00179 0.00180 2.02733 A1 2.02390 0.00004 -0.00010 -0.00443 -0.00457 2.01933 A2 2.08788 0.00017 -0.00001 0.00023 0.00017 2.08805 A3 2.17140 -0.00022 0.00011 0.00413 0.00419 2.17559 A4 1.88185 0.00414 -0.00007 0.02765 0.02743 1.90929 A5 1.89071 0.00245 0.00004 0.01951 0.01941 1.91012 A6 1.97460 -0.00530 0.00010 -0.01755 -0.01735 1.95725 A7 1.88682 -0.00115 -0.00005 -0.00977 -0.01022 1.87660 A8 1.92287 -0.00086 0.00005 -0.01276 -0.01261 1.91025 A9 1.90480 0.00092 -0.00008 -0.00621 -0.00623 1.89857 A10 1.92130 -0.00090 0.00000 -0.01429 -0.01421 1.90709 A11 1.89925 0.00137 -0.00001 0.00202 0.00204 1.90129 A12 1.97362 -0.00482 0.00014 -0.01346 -0.01326 1.96035 A13 1.88847 -0.00122 -0.00004 -0.01067 -0.01091 1.87755 A14 1.88380 0.00386 -0.00007 0.02466 0.02450 1.90830 A15 1.89551 0.00183 -0.00003 0.01199 0.01192 1.90742 A16 2.12390 0.00068 -0.00001 0.00351 0.00349 2.12740 A17 2.12089 0.00030 0.00008 0.00557 0.00565 2.12654 A18 2.03839 -0.00098 -0.00007 -0.00907 -0.00914 2.02925 A19 2.02563 -0.00074 -0.00006 -0.00632 -0.00644 2.01919 A20 2.16518 0.00119 0.00010 0.00990 0.00994 2.17512 A21 2.09236 -0.00045 -0.00004 -0.00366 -0.00375 2.08861 A22 2.10192 0.00365 0.00009 0.02637 0.02645 2.12837 A23 2.11147 0.00156 0.00003 0.01114 0.01116 2.12263 A24 2.06979 -0.00521 -0.00012 -0.03748 -0.03761 2.03218 D1 2.64062 -0.00032 0.00012 0.15321 0.15311 2.79373 D2 -1.60454 0.00182 0.00005 0.16673 0.16696 -1.43758 D3 0.50972 0.00128 0.00004 0.16120 0.16125 0.67097 D4 -0.50506 -0.00063 0.00010 0.13463 0.13453 -0.37053 D5 1.53297 0.00152 0.00003 0.14815 0.14838 1.68134 D6 -2.63595 0.00097 0.00001 0.14262 0.14267 -2.49329 D7 -3.13863 0.00030 0.00003 0.00550 0.00551 -3.13312 D8 0.00382 0.00027 0.00001 0.00363 0.00362 0.00744 D9 0.00718 0.00062 0.00005 0.02472 0.02479 0.03197 D10 -3.13355 0.00059 0.00003 0.02285 0.02289 -3.11065 D11 -1.05610 0.00108 0.00001 0.01913 0.01917 -1.03693 D12 1.01074 -0.00011 -0.00004 -0.00098 -0.00100 1.00974 D13 3.11858 0.00004 0.00001 0.00686 0.00686 3.12544 D14 3.11929 -0.00001 -0.00001 0.00475 0.00475 3.12405 D15 -1.09705 -0.00119 -0.00006 -0.01537 -0.01541 -1.11246 D16 1.01079 -0.00105 -0.00001 -0.00752 -0.00756 1.00323 D17 1.05018 0.00135 0.00007 0.02803 0.02811 1.07829 D18 3.11703 0.00017 0.00002 0.00791 0.00794 3.12496 D19 -1.05832 0.00032 0.00007 0.01576 0.01579 -1.04253 D20 -0.51034 -0.00142 -0.00006 -0.16673 -0.16683 -0.67717 D21 2.63573 -0.00110 -0.00006 -0.14650 -0.14661 2.48912 D22 -2.64000 0.00012 -0.00011 -0.15732 -0.15730 -2.79730 D23 0.50607 0.00043 -0.00011 -0.13709 -0.13708 0.36900 D24 1.59962 -0.00152 -0.00001 -0.16452 -0.16462 1.43500 D25 -1.53750 -0.00121 -0.00001 -0.14429 -0.14439 -1.68189 D26 -0.01180 -0.00043 -0.00002 -0.02009 -0.02012 -0.03193 D27 3.13414 -0.00068 -0.00001 -0.02799 -0.02801 3.10613 D28 3.13443 -0.00010 -0.00002 0.00087 0.00086 3.13528 D29 -0.00282 -0.00035 -0.00001 -0.00703 -0.00703 -0.00985 Item Value Threshold Converged? Maximum Force 0.006703 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.225840 0.001800 NO RMS Displacement 0.085281 0.001200 NO Predicted change in Energy=-1.849557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866034 -0.650276 1.071658 2 1 0 -1.882371 -0.337670 0.905017 3 6 0 0.087152 0.433042 1.536201 4 1 0 0.954516 -0.025371 2.002553 5 1 0 0.437288 0.997203 0.679457 6 6 0 -0.578922 1.405879 2.533579 7 1 0 -1.434860 1.875653 2.058534 8 1 0 -0.946622 0.839543 3.387353 9 6 0 -0.524522 -1.900528 0.845413 10 1 0 0.477374 -2.253376 1.006845 11 1 0 -1.230685 -2.624066 0.490619 12 6 0 0.377614 2.478145 3.018202 13 1 0 1.388502 2.154367 3.200282 14 6 0 0.044183 3.729054 3.245557 15 1 0 -0.952862 4.093054 3.071065 16 1 0 0.754131 4.441373 3.619063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076306 0.000000 3 C 1.515896 2.207128 0.000000 4 H 2.138100 3.057785 1.086254 0.000000 5 H 2.136973 2.685811 1.083919 1.750361 0.000000 6 C 2.539176 2.718668 1.544289 2.163769 2.153477 7 H 2.770885 2.535679 2.161129 3.053874 2.485652 8 H 2.754723 2.902318 2.158865 2.506008 3.045121 9 C 1.315654 2.071190 2.509359 2.653816 3.057689 10 H 2.092576 3.041166 2.765743 2.486585 3.267270 11 H 2.089599 2.413302 3.489391 3.716755 3.991413 12 C 3.888793 4.183528 2.542271 2.762599 2.768841 13 H 4.180908 4.709257 2.725002 2.524709 2.932302 14 C 4.973214 5.072276 3.713144 4.058260 3.768608 15 H 5.148237 5.018672 4.102819 4.662750 4.151698 16 H 5.919383 6.095609 4.566168 4.754478 4.539161 6 7 8 9 10 6 C 0.000000 7 H 1.085811 0.000000 8 H 1.088517 1.754326 0.000000 9 C 3.712841 4.069388 3.761332 0.000000 10 H 4.103269 4.670285 4.154603 1.074411 0.000000 11 H 4.564968 4.769435 4.524196 1.071472 1.822462 12 C 1.516436 2.137527 2.138899 4.970678 5.142256 13 H 2.208050 3.058209 2.686366 5.064311 5.006947 14 C 2.508449 2.651733 3.057952 6.146243 6.402261 15 H 2.765797 2.484836 3.268854 6.407810 6.825229 16 H 3.488486 3.716161 3.989916 7.039019 7.191658 11 12 13 14 15 11 H 0.000000 12 C 5.916744 0.000000 13 H 6.085708 1.076977 0.000000 14 C 7.041101 1.314397 2.070961 0.000000 15 H 7.201083 2.093058 3.042562 1.075659 0.000000 16 H 7.977912 2.087358 2.410021 1.072814 1.826322 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 1.898087 0.396699 0.147435 2 1 0 1.824949 1.460407 0.294438 3 6 0 0.604278 -0.378437 0.299625 4 1 0 0.699174 -1.339778 -0.197131 5 1 0 0.420418 -0.570819 1.350371 6 6 0 -0.604001 0.385314 -0.284817 7 1 0 -0.706846 1.337955 0.225950 8 1 0 -0.414593 0.594755 -1.336069 9 6 0 3.067186 -0.144237 -0.120041 10 1 0 3.180443 -1.200493 -0.280832 11 1 0 3.959610 0.444536 -0.190588 12 6 0 -1.896976 -0.396288 -0.154855 13 1 0 -1.819739 -1.457550 -0.321096 14 6 0 -3.068209 0.136755 0.112943 15 1 0 -3.186486 1.191005 0.290740 16 1 0 -3.959121 -0.458855 0.162483 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9324841 1.3019815 1.2610883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7670099558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 0.021316 0.000830 0.001004 Ang= 2.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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(RHF) = -231.689906737 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 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 0.001689682 0.001815928 -0.000473189 2 1 -0.000166145 0.000389272 -0.001094814 3 6 -0.000708003 -0.003214297 0.001624868 4 1 -0.000143028 0.000548299 -0.000965011 5 1 0.000046056 0.001461367 -0.001485879 6 6 0.000220359 0.001950114 0.001158386 7 1 -0.000339675 -0.000534209 0.001129444 8 1 0.001027868 -0.000035078 -0.001149200 9 6 0.000411687 0.000093933 0.001551907 10 1 0.000280811 -0.000017490 -0.000150066 11 1 -0.001071688 -0.000971352 -0.000155793 12 6 -0.001219741 -0.003966303 -0.000231851 13 1 -0.000330176 -0.000232124 0.000985836 14 6 -0.000510596 0.002132159 -0.000686720 15 1 0.000725387 -0.000149021 0.000257692 16 1 0.000087202 0.000728804 -0.000315610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966303 RMS 0.001170983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002375538 RMS 0.000691049 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.19D-03 DEPred=-1.85D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 8.4853D-01 1.6153D+00 Trust test= 1.18D+00 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00230 0.00773 0.01304 0.01498 Eigenvalues --- 0.02726 0.02788 0.03175 0.03252 0.04241 Eigenvalues --- 0.04249 0.05576 0.05620 0.09211 0.09625 Eigenvalues --- 0.12796 0.13135 0.15405 0.15997 0.15998 Eigenvalues --- 0.16000 0.16053 0.16149 0.21225 0.21997 Eigenvalues --- 0.22001 0.25032 0.26610 0.28083 0.32005 Eigenvalues --- 0.34607 0.35319 0.36059 0.36724 0.37154 Eigenvalues --- 0.37307 0.37712 0.38198 0.38403 0.39047 Eigenvalues --- 0.55117 0.63689 RFO step: Lambda=-1.78390428D-03 EMin= 1.21579775D-03 Quartic linear search produced a step of 0.81465. Iteration 1 RMS(Cart)= 0.10942494 RMS(Int)= 0.03631465 Iteration 2 RMS(Cart)= 0.04809151 RMS(Int)= 0.00081221 Iteration 3 RMS(Cart)= 0.00112802 RMS(Int)= 0.00009939 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00009939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03392 0.00044 0.00309 0.00031 0.00341 2.03733 R2 2.86463 -0.00156 -0.02153 -0.00059 -0.02212 2.84251 R3 2.48623 0.00054 -0.00532 0.00332 -0.00200 2.48422 R4 2.05272 -0.00076 0.00590 -0.00431 0.00159 2.05431 R5 2.04831 0.00195 -0.00270 0.00849 0.00579 2.05410 R6 2.91828 0.00082 -0.00346 0.00703 0.00357 2.92185 R7 2.05188 -0.00046 0.00439 -0.00285 0.00154 2.05342 R8 2.05700 -0.00123 0.00513 -0.00557 -0.00044 2.05656 R9 2.86565 -0.00184 -0.01870 -0.00287 -0.02157 2.84408 R10 2.03034 0.00025 0.00274 -0.00031 0.00243 2.03277 R11 2.02479 0.00141 -0.00380 0.00657 0.00277 2.02756 R12 2.03519 -0.00007 0.00428 -0.00178 0.00250 2.03769 R13 2.48385 0.00238 -0.00229 0.00562 0.00333 2.48718 R14 2.03270 -0.00076 0.00377 -0.00376 0.00001 2.03271 R15 2.02733 0.00043 0.00147 0.00118 0.00265 2.02998 A1 2.01933 -0.00028 -0.00372 -0.00157 -0.00538 2.01395 A2 2.08805 -0.00022 0.00014 -0.00132 -0.00127 2.08677 A3 2.17559 0.00051 0.00341 0.00355 0.00687 2.18246 A4 1.90929 0.00033 0.02235 -0.00474 0.01746 1.92675 A5 1.91012 -0.00009 0.01581 -0.00804 0.00762 1.91774 A6 1.95725 -0.00018 -0.01414 0.00597 -0.00806 1.94918 A7 1.87660 -0.00006 -0.00833 0.00164 -0.00712 1.86947 A8 1.91025 -0.00012 -0.01028 0.00434 -0.00584 1.90442 A9 1.89857 0.00011 -0.00507 0.00069 -0.00432 1.89424 A10 1.90709 0.00026 -0.01157 0.00844 -0.00305 1.90404 A11 1.90129 -0.00006 0.00166 -0.00504 -0.00334 1.89795 A12 1.96035 -0.00067 -0.01081 0.00204 -0.00870 1.95165 A13 1.87755 -0.00021 -0.00889 0.00046 -0.00867 1.86888 A14 1.90830 0.00041 0.01996 -0.00230 0.01756 1.92586 A15 1.90742 0.00029 0.00971 -0.00366 0.00597 1.91339 A16 2.12740 0.00004 0.00285 -0.00096 0.00188 2.12928 A17 2.12654 -0.00011 0.00460 -0.00168 0.00291 2.12945 A18 2.02925 0.00007 -0.00745 0.00264 -0.00481 2.02444 A19 2.01919 -0.00035 -0.00525 -0.00088 -0.00627 2.01293 A20 2.17512 0.00066 0.00810 0.00266 0.01061 2.18573 A21 2.08861 -0.00030 -0.00306 -0.00088 -0.00408 2.08453 A22 2.12837 -0.00011 0.02155 -0.00820 0.01332 2.14169 A23 2.12263 0.00052 0.00909 0.00163 0.01069 2.13332 A24 2.03218 -0.00041 -0.03064 0.00663 -0.02404 2.00814 D1 2.79373 0.00058 0.12473 0.14819 0.27270 3.06644 D2 -1.43758 0.00065 0.13601 0.14274 0.27895 -1.15864 D3 0.67097 0.00061 0.13136 0.14202 0.27340 0.94438 D4 -0.37053 0.00088 0.10960 0.18212 0.29150 -0.07903 D5 1.68134 0.00095 0.12087 0.17668 0.29774 1.97909 D6 -2.49329 0.00092 0.11623 0.17596 0.29220 -2.20108 D7 -3.13312 -0.00002 0.00449 0.00521 0.00970 -3.12342 D8 0.00744 -0.00013 0.00295 0.00080 0.00375 0.01119 D9 0.03197 -0.00033 0.02019 -0.02997 -0.00978 0.02220 D10 -3.11065 -0.00044 0.01865 -0.03438 -0.01573 -3.12638 D11 -1.03693 0.00030 0.01562 0.00688 0.02250 -1.01443 D12 1.00974 0.00016 -0.00081 0.00934 0.00854 1.01828 D13 3.12544 0.00005 0.00559 0.00258 0.00815 3.13359 D14 3.12405 0.00008 0.00387 0.00591 0.00979 3.13384 D15 -1.11246 -0.00006 -0.01256 0.00837 -0.00417 -1.11664 D16 1.00323 -0.00017 -0.00616 0.00161 -0.00456 0.99867 D17 1.07829 0.00015 0.02290 0.00109 0.02398 1.10227 D18 3.12496 0.00001 0.00647 0.00355 0.01002 3.13498 D19 -1.04253 -0.00010 0.01287 -0.00321 0.00963 -1.03290 D20 -0.67717 -0.00043 -0.13591 -0.13366 -0.26960 -0.94677 D21 2.48912 -0.00078 -0.11943 -0.17647 -0.29593 2.19319 D22 -2.79730 -0.00060 -0.12814 -0.14410 -0.27211 -3.06941 D23 0.36900 -0.00094 -0.11167 -0.18691 -0.29844 0.07055 D24 1.43500 -0.00075 -0.13410 -0.14121 -0.27542 1.15958 D25 -1.68189 -0.00109 -0.11763 -0.18402 -0.30176 -1.98365 D26 -0.03193 0.00026 -0.01639 0.02951 0.01312 -0.01880 D27 3.10613 0.00060 -0.02282 0.04971 0.02689 3.13302 D28 3.13528 -0.00010 0.00070 -0.01489 -0.01419 3.12109 D29 -0.00985 0.00025 -0.00573 0.00531 -0.00042 -0.01027 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.407982 0.001800 NO RMS Displacement 0.156329 0.001200 NO Predicted change in Energy=-2.178324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849900 -0.586061 0.990047 2 1 0 -1.832166 -0.259079 0.689122 3 6 0 0.072604 0.500622 1.470355 4 1 0 1.008622 0.074642 1.822756 5 1 0 0.314966 1.169669 0.648666 6 6 0 -0.565990 1.330599 2.607894 7 1 0 -1.497627 1.762674 2.252765 8 1 0 -0.816265 0.662829 3.429966 9 6 0 -0.539355 -1.861213 0.914524 10 1 0 0.422990 -2.232560 1.219677 11 1 0 -1.232682 -2.594814 0.550757 12 6 0 0.358767 2.411912 3.098480 13 1 0 1.336980 2.078091 3.405711 14 6 0 0.059585 3.691544 3.171344 15 1 0 -0.892786 4.084356 2.861927 16 1 0 0.756138 4.422813 3.537407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078109 0.000000 3 C 1.504190 2.194451 0.000000 4 H 2.141037 3.076780 1.087095 0.000000 5 H 2.134489 2.579366 1.086985 1.748923 0.000000 6 C 2.524206 2.794988 1.546176 2.161776 2.154195 7 H 2.744187 2.577670 2.161150 3.052155 2.492045 8 H 2.741179 3.064995 2.157887 2.501860 3.045030 9 C 1.314594 2.070991 2.502341 2.639821 3.160189 10 H 2.093786 3.043328 2.766929 2.455576 3.451505 11 H 2.091552 2.415406 3.482981 3.710448 4.071380 12 C 3.859301 4.211815 2.526996 2.740915 2.747122 13 H 4.208988 4.783900 2.798689 2.574368 3.077506 14 C 4.887036 5.034637 3.616008 3.975090 3.576168 15 H 5.031756 4.946609 3.963786 4.557744 3.853906 16 H 5.844417 6.060705 4.485923 4.680850 4.372917 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 H 1.088282 1.749205 0.000000 9 C 3.613292 3.980168 3.574202 0.000000 10 H 3.949852 4.551697 3.847650 1.075697 0.000000 11 H 4.481647 4.685588 4.367549 1.072940 1.822068 12 C 1.505021 2.140781 2.133044 4.882201 5.010504 13 H 2.194665 3.076324 2.576823 5.024416 4.918926 14 C 2.506568 2.643717 3.163403 6.023710 6.247886 15 H 2.784691 2.475301 3.469203 6.266346 6.658204 16 H 3.489098 3.715656 4.076944 6.931580 7.055271 11 12 13 14 15 11 H 0.000000 12 C 5.838742 0.000000 13 H 6.048964 1.078299 0.000000 14 C 6.932224 1.316160 2.071207 0.000000 15 H 7.075899 2.102239 3.048387 1.075663 0.000000 16 H 7.881787 2.096254 2.419183 1.074217 1.813775 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 1.876455 0.413401 0.188167 2 1 0 1.852614 1.484249 0.310787 3 6 0 0.571053 -0.292959 0.432238 4 1 0 0.667514 -1.353475 0.213656 5 1 0 0.294063 -0.206187 1.479751 6 6 0 -0.568703 0.299726 -0.428192 7 1 0 -0.670041 1.358062 -0.203673 8 1 0 -0.291903 0.220720 -1.477714 9 6 0 3.002217 -0.175964 -0.148678 10 1 0 3.066597 -1.239376 -0.297455 11 1 0 3.910406 0.375529 -0.297832 12 6 0 -1.874057 -0.412024 -0.194633 13 1 0 -1.846262 -1.481863 -0.326544 14 6 0 -3.004267 0.168113 0.149377 15 1 0 -3.087354 1.228029 0.312859 16 1 0 -3.911820 -0.387448 0.296492 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1863305 1.3388976 1.3124560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7550935130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997385 0.072201 0.001538 0.002783 Ang= 8.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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(RHF) = -231.691915642 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0017 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 -0.001787489 0.000015225 -0.001936916 2 1 0.000918709 -0.000077859 -0.000722527 3 6 0.004461035 0.001100163 0.001229828 4 1 -0.001407932 -0.000800900 -0.001099211 5 1 -0.001086335 0.000080686 0.000114204 6 6 -0.004590482 -0.000641441 0.000644116 7 1 0.001096720 0.000840029 0.000970085 8 1 0.001295034 0.000024471 -0.001077800 9 6 0.001114155 -0.002863566 0.001525557 10 1 -0.000231770 0.000824021 -0.000881772 11 1 -0.000726539 0.000044879 0.000216187 12 6 0.001483468 0.002156631 0.001113606 13 1 -0.001084416 0.000143624 0.000789612 14 6 -0.000085919 0.003265305 -0.001247065 15 1 -0.000453042 -0.002567006 0.000388625 16 1 0.001084803 -0.001544262 -0.000026529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590482 RMS 0.001514255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876190 RMS 0.000896944 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -2.01D-03 DEPred=-2.18D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 1.4270D+00 2.9737D+00 Trust test= 9.22D-01 RLast= 9.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00149 0.00230 0.00773 0.01314 0.01496 Eigenvalues --- 0.02758 0.02786 0.03186 0.03236 0.04268 Eigenvalues --- 0.04278 0.05597 0.05715 0.09125 0.09583 Eigenvalues --- 0.12747 0.13184 0.15954 0.16000 0.16000 Eigenvalues --- 0.16005 0.16044 0.16582 0.21435 0.21962 Eigenvalues --- 0.22011 0.25047 0.27151 0.28078 0.31953 Eigenvalues --- 0.34634 0.35335 0.36069 0.36802 0.37181 Eigenvalues --- 0.37290 0.37866 0.38290 0.38394 0.39213 Eigenvalues --- 0.55408 0.63944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.45752042D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51151 -0.51151 Iteration 1 RMS(Cart)= 0.10469672 RMS(Int)= 0.01743832 Iteration 2 RMS(Cart)= 0.02316880 RMS(Int)= 0.00020020 Iteration 3 RMS(Cart)= 0.00025193 RMS(Int)= 0.00004224 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03733 -0.00066 0.00174 -0.00215 -0.00041 2.03692 R2 2.84251 0.00250 -0.01131 0.01176 0.00045 2.84295 R3 2.48422 0.00192 -0.00103 0.00245 0.00142 2.48564 R4 2.05431 -0.00125 0.00081 -0.00333 -0.00251 2.05180 R5 2.05410 -0.00028 0.00296 -0.00363 -0.00067 2.05344 R6 2.92185 0.00256 0.00182 0.00602 0.00784 2.92969 R7 2.05342 -0.00092 0.00079 -0.00264 -0.00185 2.05157 R8 2.05656 -0.00113 -0.00023 -0.00261 -0.00283 2.05372 R9 2.84408 0.00196 -0.01103 0.00990 -0.00113 2.84295 R10 2.03277 -0.00074 0.00124 -0.00230 -0.00105 2.03172 R11 2.02756 0.00037 0.00142 -0.00077 0.00065 2.02821 R12 2.03769 -0.00080 0.00128 -0.00209 -0.00081 2.03688 R13 2.48718 -0.00100 0.00170 -0.00357 -0.00187 2.48532 R14 2.03271 -0.00065 0.00000 -0.00110 -0.00109 2.03162 R15 2.02998 -0.00036 0.00136 -0.00183 -0.00047 2.02950 A1 2.01395 0.00004 -0.00275 0.00201 -0.00079 2.01316 A2 2.08677 0.00002 -0.00065 0.00108 0.00038 2.08716 A3 2.18246 -0.00006 0.00351 -0.00308 0.00039 2.18285 A4 1.92675 -0.00125 0.00893 -0.00968 -0.00076 1.92599 A5 1.91774 -0.00035 0.00390 -0.00114 0.00271 1.92045 A6 1.94918 0.00093 -0.00412 -0.00143 -0.00554 1.94364 A7 1.86947 0.00049 -0.00364 0.00799 0.00429 1.87376 A8 1.90442 0.00064 -0.00298 0.00722 0.00425 1.90867 A9 1.89424 -0.00045 -0.00221 -0.00240 -0.00461 1.88963 A10 1.90404 0.00084 -0.00156 0.00630 0.00475 1.90879 A11 1.89795 -0.00073 -0.00171 -0.00524 -0.00694 1.89102 A12 1.95165 0.00033 -0.00445 -0.00438 -0.00883 1.94282 A13 1.86888 0.00045 -0.00444 0.00955 0.00508 1.87396 A14 1.92586 -0.00111 0.00898 -0.00956 -0.00059 1.92528 A15 1.91339 0.00023 0.00305 0.00399 0.00698 1.92037 A16 2.12928 -0.00032 0.00096 -0.00198 -0.00105 2.12822 A17 2.12945 -0.00034 0.00149 -0.00306 -0.00161 2.12784 A18 2.02444 0.00066 -0.00246 0.00514 0.00265 2.02709 A19 2.01293 0.00043 -0.00321 0.00374 0.00048 2.01340 A20 2.18573 -0.00077 0.00543 -0.00675 -0.00138 2.18435 A21 2.08453 0.00034 -0.00209 0.00303 0.00089 2.08542 A22 2.14169 -0.00201 0.00681 -0.01371 -0.00707 2.13462 A23 2.13332 -0.00087 0.00547 -0.00805 -0.00275 2.13057 A24 2.00814 0.00288 -0.01230 0.02209 0.00963 2.01777 D1 3.06644 0.00059 0.13949 0.09345 0.23292 -2.98383 D2 -1.15864 0.00022 0.14268 0.09668 0.23939 -0.91924 D3 0.94438 0.00002 0.13985 0.09195 0.23180 1.17618 D4 -0.07903 0.00078 0.14910 0.09439 0.24347 0.16445 D5 1.97909 0.00041 0.15230 0.09763 0.24995 2.22903 D6 -2.20108 0.00021 0.14946 0.09290 0.24236 -1.95873 D7 -3.12342 -0.00063 0.00496 -0.02756 -0.02259 3.13718 D8 0.01119 -0.00028 0.00192 -0.00885 -0.00693 0.00426 D9 0.02220 -0.00083 -0.00500 -0.02854 -0.03355 -0.01135 D10 -3.12638 -0.00048 -0.00805 -0.00984 -0.01789 3.13891 D11 -1.01443 -0.00050 0.01151 -0.00656 0.00494 -1.00949 D12 1.01828 0.00009 0.00437 0.00540 0.00974 1.02802 D13 3.13359 0.00010 0.00417 0.00407 0.00825 -3.14134 D14 3.13384 0.00003 0.00501 0.00163 0.00665 3.14049 D15 -1.11664 0.00062 -0.00213 0.01360 0.01145 -1.10519 D16 0.99867 0.00062 -0.00233 0.01227 0.00996 1.00864 D17 1.10227 -0.00065 0.01227 -0.01050 0.00178 1.10405 D18 3.13498 -0.00006 0.00512 0.00147 0.00658 3.14156 D19 -1.03290 -0.00006 0.00493 0.00014 0.00509 -1.02780 D20 -0.94677 0.00000 -0.13790 -0.10169 -0.23958 -1.18635 D21 2.19319 -0.00002 -0.15137 -0.08041 -0.23177 1.96142 D22 -3.06941 -0.00053 -0.13919 -0.10006 -0.23922 2.97456 D23 0.07055 -0.00055 -0.15266 -0.07878 -0.23141 -0.16086 D24 1.15958 -0.00055 -0.14088 -0.10844 -0.24936 0.91022 D25 -1.98365 -0.00057 -0.15435 -0.08716 -0.24155 -2.22519 D26 -0.01880 0.00074 0.00671 0.02534 0.03205 0.01324 D27 3.13302 0.00019 0.01376 -0.01562 -0.00186 3.13116 D28 3.12109 0.00072 -0.00726 0.04742 0.04016 -3.12194 D29 -0.01027 0.00017 -0.00022 0.00647 0.00625 -0.00402 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.349261 0.001800 NO RMS Displacement 0.126511 0.001200 NO Predicted change in Energy=-6.410372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838642 -0.539264 0.925069 2 1 0 -1.776178 -0.213939 0.504301 3 6 0 0.060313 0.560039 1.421770 4 1 0 1.037080 0.161781 1.679070 5 1 0 0.207859 1.301497 0.641231 6 6 0 -0.546985 1.270678 2.658578 7 1 0 -1.523174 1.669912 2.401103 8 1 0 -0.695138 0.530175 3.440117 9 6 0 -0.561894 -1.824047 0.978694 10 1 0 0.363041 -2.190063 1.386680 11 1 0 -1.243226 -2.567102 0.610463 12 6 0 0.352616 2.369949 3.154166 13 1 0 1.286130 2.044257 3.583446 14 6 0 0.076736 3.654865 3.103576 15 1 0 -0.847679 4.028640 2.701632 16 1 0 0.753021 4.398648 3.481503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077894 0.000000 3 C 1.504427 2.193967 0.000000 4 H 2.139699 3.071753 1.085765 0.000000 5 H 2.136383 2.500340 1.086632 1.750334 0.000000 6 C 2.523095 2.890659 1.550327 2.167568 2.154165 7 H 2.743669 2.685286 2.167566 3.057890 2.495868 8 H 2.736743 3.215800 2.155302 2.497515 3.040412 9 C 1.315345 2.071710 2.503463 2.644003 3.236577 10 H 2.093386 3.043011 2.766937 2.463938 3.573622 11 H 2.091601 2.415096 3.483741 3.713289 4.131907 12 C 3.853763 4.269663 2.522382 2.742336 2.734481 13 H 4.272727 4.894722 2.894541 2.689310 3.220401 14 C 4.813993 5.015692 3.522313 3.892701 3.408618 15 H 4.901225 4.867222 3.807058 4.421601 3.577250 16 H 5.783746 6.044546 4.411038 4.613079 4.237533 6 7 8 9 10 6 C 0.000000 7 H 1.085646 0.000000 8 H 1.086783 1.750485 0.000000 9 C 3.521300 3.892950 3.408624 0.000000 10 H 3.797710 4.414326 3.568759 1.075139 0.000000 11 H 4.405461 4.608368 4.230895 1.073284 1.823394 12 C 1.504423 2.139099 2.136428 4.812340 4.890586 13 H 2.194109 3.070872 2.497680 5.016343 4.858739 14 C 2.504277 2.644470 3.236162 5.911130 6.098598 15 H 2.774640 2.471884 3.578812 6.107711 6.470488 16 H 3.485888 3.714071 4.130854 6.834836 6.924701 11 12 13 14 15 11 H 0.000000 12 C 5.778548 0.000000 13 H 6.041597 1.077870 0.000000 14 C 6.831603 1.315172 2.070500 0.000000 15 H 6.930604 2.096843 3.044423 1.075086 0.000000 16 H 7.794200 2.093583 2.416144 1.073966 1.818611 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 1.865125 0.465357 0.144880 2 1 0 1.898410 1.541227 0.087861 3 6 0 0.537682 -0.117493 0.546725 4 1 0 0.633890 -1.182829 0.732975 5 1 0 0.192690 0.342930 1.468551 6 6 0 -0.536605 0.118224 -0.545912 7 1 0 -0.633693 1.183486 -0.731429 8 1 0 -0.192803 -0.341781 -1.468569 9 6 0 2.943144 -0.233572 -0.137089 10 1 0 2.953466 -1.307568 -0.088610 11 1 0 3.865520 0.235883 -0.421296 12 6 0 -1.863638 -0.464712 -0.142851 13 1 0 -1.899662 -1.540910 -0.094841 14 6 0 -2.943215 0.232259 0.137189 15 1 0 -2.963122 1.305964 0.086476 16 1 0 -3.869661 -0.236782 0.411232 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7295602 1.3730307 1.3568718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4000420311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990458 0.137773 0.001591 0.003024 Ang= 15.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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(RHF) = -231.692383272 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0017 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 -0.001713681 -0.000272901 -0.002510456 2 1 0.000284824 -0.000374858 0.000616577 3 6 0.002893268 0.001301675 -0.000150365 4 1 -0.000834096 -0.000452943 0.000076411 5 1 -0.000423868 -0.000585226 0.000373843 6 6 -0.002795313 -0.001179435 -0.000186012 7 1 0.000733879 0.000413406 -0.000132769 8 1 0.000513784 0.000653436 -0.000483748 9 6 0.000866065 -0.001350084 0.000073973 10 1 -0.000099214 0.000397896 -0.000156898 11 1 -0.000409436 0.000056932 0.000381452 12 6 0.001364130 0.000324289 0.003576019 13 1 -0.000031144 0.000308482 -0.001152704 14 6 -0.001158969 0.002860797 0.000983640 15 1 -0.000057965 -0.001264918 -0.000576310 16 1 0.000867738 -0.000836546 -0.000732653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576019 RMS 0.001173933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296600 RMS 0.000679590 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.68D-04 DEPred=-6.41D-04 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-01 DXNew= 2.4000D+00 2.4992D+00 Trust test= 7.29D-01 RLast= 8.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00230 0.00772 0.01373 0.01525 Eigenvalues --- 0.02737 0.02938 0.03184 0.03237 0.04318 Eigenvalues --- 0.04332 0.05617 0.05659 0.09043 0.09487 Eigenvalues --- 0.12695 0.13130 0.15488 0.16000 0.16000 Eigenvalues --- 0.16009 0.16026 0.16125 0.21383 0.21973 Eigenvalues --- 0.22004 0.25033 0.26845 0.28086 0.31969 Eigenvalues --- 0.34634 0.35177 0.36064 0.36752 0.37156 Eigenvalues --- 0.37285 0.37714 0.38036 0.38293 0.38539 Eigenvalues --- 0.55476 0.63536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.04159399D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83755 0.05799 0.10445 Iteration 1 RMS(Cart)= 0.02605980 RMS(Int)= 0.00038692 Iteration 2 RMS(Cart)= 0.00046349 RMS(Int)= 0.00006248 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03692 -0.00060 -0.00029 -0.00112 -0.00141 2.03551 R2 2.84295 0.00229 0.00224 0.00654 0.00877 2.85173 R3 2.48564 0.00096 -0.00002 0.00103 0.00101 2.48665 R4 2.05180 -0.00057 0.00024 -0.00175 -0.00150 2.05029 R5 2.05344 -0.00073 -0.00050 -0.00154 -0.00204 2.05140 R6 2.92969 0.00184 -0.00165 0.00384 0.00219 2.93189 R7 2.05157 -0.00048 0.00014 -0.00144 -0.00130 2.05027 R8 2.05372 -0.00086 0.00051 -0.00256 -0.00205 2.05167 R9 2.84295 0.00230 0.00244 0.00638 0.00882 2.85176 R10 2.03172 -0.00028 -0.00008 -0.00048 -0.00056 2.03116 R11 2.02821 0.00009 -0.00040 0.00038 -0.00002 2.02820 R12 2.03688 -0.00058 -0.00013 -0.00123 -0.00136 2.03552 R13 2.48532 0.00083 -0.00004 0.00177 0.00173 2.48705 R14 2.03162 -0.00017 0.00018 -0.00059 -0.00041 2.03121 R15 2.02950 -0.00029 -0.00020 -0.00077 -0.00097 2.02853 A1 2.01316 0.00052 0.00069 0.00292 0.00359 2.01674 A2 2.08716 0.00017 0.00007 0.00064 0.00068 2.08784 A3 2.18285 -0.00070 -0.00078 -0.00368 -0.00449 2.17836 A4 1.92599 -0.00056 -0.00170 -0.00235 -0.00405 1.92194 A5 1.92045 -0.00024 -0.00124 0.00001 -0.00121 1.91925 A6 1.94364 0.00058 0.00174 -0.00142 0.00032 1.94396 A7 1.87376 0.00035 0.00005 0.00419 0.00425 1.87801 A8 1.90867 0.00004 -0.00008 0.00002 -0.00007 1.90860 A9 1.88963 -0.00017 0.00120 -0.00021 0.00099 1.89062 A10 1.90879 -0.00006 -0.00045 0.00015 -0.00031 1.90847 A11 1.89102 -0.00029 0.00148 -0.00150 -0.00003 1.89099 A12 1.94282 0.00084 0.00234 -0.00083 0.00151 1.94433 A13 1.87396 0.00040 0.00008 0.00423 0.00432 1.87828 A14 1.92528 -0.00056 -0.00174 -0.00182 -0.00356 1.92172 A15 1.92037 -0.00034 -0.00176 -0.00003 -0.00177 1.91860 A16 2.12822 -0.00029 -0.00002 -0.00133 -0.00137 2.12686 A17 2.12784 -0.00006 -0.00004 -0.00099 -0.00104 2.12681 A18 2.02709 0.00035 0.00007 0.00237 0.00243 2.02952 A19 2.01340 0.00059 0.00058 0.00288 0.00320 2.01660 A20 2.18435 -0.00101 -0.00088 -0.00468 -0.00582 2.17853 A21 2.08542 0.00042 0.00028 0.00203 0.00205 2.08747 A22 2.13462 -0.00112 -0.00024 -0.00607 -0.00644 2.12817 A23 2.13057 -0.00041 -0.00067 -0.00237 -0.00317 2.12740 A24 2.01777 0.00155 0.00095 0.00899 0.00980 2.02757 D1 -2.98383 -0.00029 -0.06632 0.00798 -0.05834 -3.04217 D2 -0.91924 -0.00035 -0.06802 0.01170 -0.05634 -0.97558 D3 1.17618 -0.00035 -0.06621 0.01053 -0.05569 1.12049 D4 0.16445 0.00010 -0.07000 0.02872 -0.04127 0.12318 D5 2.22903 0.00004 -0.07170 0.03244 -0.03927 2.18977 D6 -1.95873 0.00005 -0.06989 0.03127 -0.03862 -1.99734 D7 3.13718 0.00010 0.00266 0.00497 0.00762 -3.13838 D8 0.00426 -0.00024 0.00073 -0.00125 -0.00052 0.00374 D9 -0.01135 -0.00031 0.00647 -0.01658 -0.01010 -0.02145 D10 3.13891 -0.00065 0.00455 -0.02279 -0.01824 3.12067 D11 -1.00949 -0.00024 -0.00315 -0.00173 -0.00488 -1.01438 D12 1.02802 0.00004 -0.00247 0.00255 0.00009 1.02810 D13 -3.14134 -0.00005 -0.00219 0.00101 -0.00119 3.14065 D14 3.14049 0.00005 -0.00210 0.00216 0.00006 3.14054 D15 -1.10519 0.00034 -0.00142 0.00644 0.00503 -1.10016 D16 1.00864 0.00025 -0.00114 0.00490 0.00375 1.01239 D17 1.10405 -0.00029 -0.00279 -0.00273 -0.00553 1.09852 D18 3.14156 -0.00001 -0.00211 0.00155 -0.00056 3.14100 D19 -1.02780 -0.00010 -0.00183 0.00001 -0.00183 -1.02964 D20 -1.18635 0.00058 0.06708 0.00690 0.07398 -1.11236 D21 1.96142 -0.00018 0.06856 -0.03795 0.03061 1.99203 D22 2.97456 0.00047 0.06728 0.00853 0.07580 3.05036 D23 -0.16086 -0.00029 0.06876 -0.03633 0.03242 -0.12843 D24 0.91022 0.00053 0.06928 0.00446 0.07375 0.98397 D25 -2.22519 -0.00023 0.07076 -0.04039 0.03037 -2.19482 D26 0.01324 0.00004 -0.00658 0.01705 0.01046 0.02371 D27 3.13116 0.00123 -0.00251 0.04671 0.04420 -3.10783 D28 -3.12194 -0.00075 -0.00504 -0.02952 -0.03455 3.12670 D29 -0.00402 0.00044 -0.00097 0.00015 -0.00082 -0.00484 Item Value Threshold Converged? Maximum Force 0.002297 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.072351 0.001800 NO RMS Displacement 0.026045 0.001200 NO Predicted change in Energy=-1.558228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839760 -0.545218 0.928364 2 1 0 -1.789081 -0.220266 0.536649 3 6 0 0.065724 0.551308 1.433359 4 1 0 1.030073 0.139965 1.712619 5 1 0 0.235371 1.282494 0.649129 6 6 0 -0.555265 1.280372 2.653994 7 1 0 -1.519109 1.692576 2.374310 8 1 0 -0.725643 0.549266 3.438337 9 6 0 -0.555614 -1.829588 0.962918 10 1 0 0.379187 -2.193666 1.348771 11 1 0 -1.244228 -2.571884 0.606927 12 6 0 0.350447 2.376175 3.160201 13 1 0 1.302481 2.051077 3.545159 14 6 0 0.069564 3.661344 3.121048 15 1 0 -0.863036 4.027915 2.732168 16 1 0 0.762769 4.404157 3.467447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077147 0.000000 3 C 1.509069 2.199936 0.000000 4 H 2.140282 3.075760 1.084969 0.000000 5 H 2.138786 2.523756 1.085555 1.751552 0.000000 6 C 2.528145 2.873563 1.551487 2.167952 2.155132 7 H 2.749546 2.666243 2.167851 3.057248 2.494518 8 H 2.740599 3.184787 2.155505 2.495630 3.039877 9 C 1.315880 2.071971 2.505203 2.637346 3.226325 10 H 2.092834 3.042242 2.764109 2.449872 3.548784 11 H 2.091481 2.414935 3.486157 3.707981 4.128828 12 C 3.864225 4.266394 2.528476 2.749186 2.741326 13 H 4.263515 4.875232 2.870292 2.661721 3.180635 14 C 4.830103 5.020017 3.538451 3.912334 3.434648 15 H 4.916075 4.870822 3.825741 4.442916 3.617028 16 H 5.788899 6.040430 4.412236 4.618896 4.238614 6 7 8 9 10 6 C 0.000000 7 H 1.084956 0.000000 8 H 1.085697 1.751827 0.000000 9 C 3.539999 3.914843 3.437376 0.000000 10 H 3.826977 4.445013 3.620858 1.074844 0.000000 11 H 4.416450 4.624373 4.245868 1.073276 1.824516 12 C 1.509088 2.140134 2.138440 4.830885 4.915848 13 H 2.199860 3.075838 2.525893 5.017973 4.867693 14 C 2.505509 2.637716 3.227701 5.932850 6.125192 15 H 2.765832 2.451999 3.552260 6.126589 6.493457 16 H 3.486682 3.708717 4.132360 6.846194 6.940259 11 12 13 14 15 11 H 0.000000 12 C 5.791847 0.000000 13 H 6.040753 1.077149 0.000000 14 C 6.848356 1.316088 2.071935 0.000000 15 H 6.944012 2.093800 3.042747 1.074870 0.000000 16 H 7.802292 2.092156 2.415432 1.073451 1.823578 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 1.869813 0.454609 0.169891 2 1 0 1.890954 1.531503 0.160061 3 6 0 0.542114 -0.167091 0.527657 4 1 0 0.644246 -1.244162 0.609174 5 1 0 0.206268 0.204638 1.490701 6 6 0 -0.542611 0.167971 -0.529802 7 1 0 -0.645399 1.245031 -0.610456 8 1 0 -0.206775 -0.203134 -1.493251 9 6 0 2.954884 -0.220173 -0.144481 10 1 0 2.973221 -1.294850 -0.149230 11 1 0 3.870989 0.271959 -0.409959 12 6 0 -1.870225 -0.454601 -0.173165 13 1 0 -1.888712 -1.531464 -0.156553 14 6 0 -2.954498 0.219254 0.146769 15 1 0 -2.974068 1.293908 0.155843 16 1 0 -3.867590 -0.273247 0.422453 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8713571 1.3650224 1.3479865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1283497999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999335 -0.036447 -0.000340 -0.000435 Ang= -4.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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(RHF) = -231.692510287 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0018 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 -0.000181001 0.000232991 0.000550414 2 1 0.000254132 0.000123141 -0.000072048 3 6 0.000722970 0.000182605 -0.000650263 4 1 -0.000241146 -0.000342306 -0.000133767 5 1 -0.000062990 0.000047090 -0.000072868 6 6 -0.000882603 -0.000152958 0.001296371 7 1 0.000212032 0.000304133 0.000165952 8 1 0.000001697 -0.000078119 -0.000086669 9 6 0.000211753 -0.000423375 0.000190930 10 1 -0.000080637 0.000113284 -0.000101677 11 1 0.000000701 -0.000050906 -0.000168542 12 6 0.000597528 0.000194151 -0.001681181 13 1 -0.000449183 -0.000164409 0.000548726 14 6 0.000130460 0.000516008 -0.000703516 15 1 -0.000115028 -0.000339081 0.000376163 16 1 -0.000118682 -0.000162248 0.000541975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681181 RMS 0.000451257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746379 RMS 0.000224769 Search for a local minimum. Step number 6 out of a maximum of 78 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= -1.27D-04 DEPred=-1.56D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.0363D+00 5.8732D-01 Trust test= 8.15D-01 RLast= 1.96D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00230 0.00772 0.01429 0.01721 Eigenvalues --- 0.02739 0.03118 0.03187 0.03724 0.04319 Eigenvalues --- 0.04364 0.05545 0.05620 0.09047 0.09451 Eigenvalues --- 0.12696 0.13131 0.14808 0.15996 0.15999 Eigenvalues --- 0.16016 0.16028 0.16112 0.21309 0.21996 Eigenvalues --- 0.22043 0.24905 0.27227 0.28080 0.31980 Eigenvalues --- 0.34576 0.34838 0.35995 0.36556 0.37045 Eigenvalues --- 0.37260 0.37308 0.37965 0.38297 0.38507 Eigenvalues --- 0.55436 0.63299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.24360196D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71293 0.35122 -0.23637 0.17222 Iteration 1 RMS(Cart)= 0.01272526 RMS(Int)= 0.00006931 Iteration 2 RMS(Cart)= 0.00009823 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03551 -0.00016 -0.00021 -0.00030 -0.00051 2.03500 R2 2.85173 -0.00025 0.00132 -0.00063 0.00069 2.85242 R3 2.48665 0.00038 0.00015 0.00042 0.00057 2.48722 R4 2.05029 -0.00012 0.00000 -0.00035 -0.00035 2.04994 R5 2.05140 0.00007 -0.00046 0.00056 0.00010 2.05150 R6 2.93189 0.00067 -0.00074 0.00214 0.00140 2.93328 R7 2.05027 -0.00012 -0.00001 -0.00033 -0.00034 2.04993 R8 2.05167 -0.00001 0.00048 -0.00072 -0.00024 2.05143 R9 2.85176 -0.00025 0.00111 -0.00033 0.00079 2.85255 R10 2.03116 -0.00015 -0.00033 0.00002 -0.00030 2.03086 R11 2.02820 0.00009 -0.00043 0.00072 0.00029 2.02849 R12 2.03552 -0.00015 -0.00009 -0.00040 -0.00049 2.03503 R13 2.48705 0.00003 -0.00119 0.00178 0.00059 2.48763 R14 2.03121 -0.00015 0.00005 -0.00039 -0.00035 2.03086 R15 2.02853 -0.00001 -0.00021 0.00010 -0.00011 2.02842 A1 2.01674 -0.00018 -0.00015 -0.00007 -0.00019 2.01656 A2 2.08784 0.00016 0.00005 0.00070 0.00078 2.08863 A3 2.17836 0.00002 0.00013 -0.00069 -0.00052 2.17785 A4 1.92194 -0.00027 -0.00189 -0.00128 -0.00316 1.91877 A5 1.91925 0.00008 -0.00079 0.00049 -0.00029 1.91896 A6 1.94396 -0.00014 0.00094 -0.00090 0.00004 1.94400 A7 1.87801 0.00005 0.00028 0.00113 0.00143 1.87945 A8 1.90860 0.00027 0.00130 -0.00030 0.00098 1.90958 A9 1.89062 0.00002 0.00016 0.00096 0.00112 1.89175 A10 1.90847 0.00034 0.00092 0.00012 0.00102 1.90950 A11 1.89099 0.00000 0.00014 0.00061 0.00075 1.89173 A12 1.94433 -0.00037 0.00050 -0.00084 -0.00035 1.94398 A13 1.87828 -0.00001 0.00058 0.00050 0.00110 1.87938 A14 1.92172 -0.00021 -0.00204 -0.00088 -0.00291 1.91881 A15 1.91860 0.00027 -0.00007 0.00056 0.00050 1.91910 A16 2.12686 -0.00008 0.00000 -0.00054 -0.00054 2.12632 A17 2.12681 0.00004 -0.00031 0.00043 0.00012 2.12693 A18 2.02952 0.00005 0.00030 0.00012 0.00042 2.02994 A19 2.01660 -0.00015 0.00019 -0.00038 -0.00010 2.01650 A20 2.17853 -0.00002 -0.00024 -0.00044 -0.00059 2.17793 A21 2.08747 0.00018 0.00017 0.00091 0.00117 2.08864 A22 2.12817 -0.00026 -0.00090 -0.00097 -0.00183 2.12635 A23 2.12740 -0.00003 -0.00111 0.00069 -0.00039 2.12701 A24 2.02757 0.00030 0.00195 0.00027 0.00225 2.02982 D1 -3.04217 0.00012 -0.01528 -0.00364 -0.01891 -3.06108 D2 -0.97558 0.00007 -0.01651 -0.00273 -0.01926 -0.99484 D3 1.12049 0.00006 -0.01623 -0.00178 -0.01802 1.10248 D4 0.12318 -0.00004 -0.02274 -0.00081 -0.02353 0.09965 D5 2.18977 -0.00009 -0.02397 0.00010 -0.02388 2.16589 D6 -1.99734 -0.00010 -0.02369 0.00105 -0.02264 -2.01998 D7 -3.13838 -0.00014 -0.00531 0.00343 -0.00188 -3.14026 D8 0.00374 0.00005 -0.00094 0.00054 -0.00041 0.00333 D9 -0.02145 0.00002 0.00243 0.00048 0.00291 -0.01854 D10 3.12067 0.00021 0.00680 -0.00242 0.00438 3.12505 D11 -1.01438 -0.00024 -0.00216 -0.00117 -0.00333 -1.01771 D12 1.02810 -0.00006 -0.00087 -0.00016 -0.00103 1.02707 D13 3.14065 0.00004 -0.00053 0.00040 -0.00013 3.14052 D14 3.14054 0.00001 -0.00128 0.00124 -0.00004 3.14050 D15 -1.10016 0.00019 0.00001 0.00225 0.00226 -1.09790 D16 1.01239 0.00029 0.00035 0.00281 0.00316 1.01555 D17 1.09852 -0.00021 -0.00243 -0.00049 -0.00293 1.09559 D18 3.14100 -0.00003 -0.00114 0.00052 -0.00062 3.14037 D19 -1.02964 0.00007 -0.00081 0.00108 0.00027 -1.02936 D20 -1.11236 -0.00024 0.00982 -0.00303 0.00680 -1.10556 D21 1.99203 0.00029 0.02731 0.00004 0.02736 2.01939 D22 3.05036 -0.00028 0.00976 -0.00202 0.00772 3.05808 D23 -0.12843 0.00025 0.02725 0.00105 0.02828 -0.10015 D24 0.98397 -0.00031 0.01027 -0.00244 0.00785 0.99182 D25 -2.19482 0.00022 0.02776 0.00064 0.02840 -2.16642 D26 0.02371 0.00008 -0.00321 -0.00301 -0.00622 0.01749 D27 -3.10783 -0.00075 -0.01744 -0.00155 -0.01899 -3.12682 D28 3.12670 0.00062 0.01494 0.00016 0.01510 -3.14139 D29 -0.00484 -0.00020 0.00071 0.00161 0.00233 -0.00251 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.030926 0.001800 NO RMS Displacement 0.012711 0.001200 NO Predicted change in Energy=-2.700783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842281 -0.550690 0.934666 2 1 0 -1.794851 -0.224905 0.552385 3 6 0 0.067311 0.545006 1.435148 4 1 0 1.026578 0.127354 1.721730 5 1 0 0.245238 1.268286 0.645368 6 6 0 -0.555136 1.287412 2.647914 7 1 0 -1.513882 1.705970 2.360935 8 1 0 -0.734203 0.563929 3.437201 9 6 0 -0.554546 -1.834811 0.958614 10 1 0 0.384715 -2.198279 1.333616 11 1 0 -1.244041 -2.576753 0.603124 12 6 0 0.355174 2.382179 3.149337 13 1 0 1.306078 2.055102 3.534690 14 6 0 0.068857 3.666837 3.125246 15 1 0 -0.869259 4.031497 2.748533 16 1 0 0.758129 4.407896 3.482890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076877 0.000000 3 C 1.509433 2.199927 0.000000 4 H 2.138188 3.074397 1.084784 0.000000 5 H 2.138940 2.529867 1.085608 1.752363 0.000000 6 C 2.529089 2.866224 1.552227 2.169186 2.156653 7 H 2.752782 2.660465 2.169122 3.058521 2.495845 8 H 2.741667 3.173231 2.156618 2.496756 3.041341 9 C 1.316181 2.072481 2.505458 2.632943 3.219781 10 H 2.092661 3.042209 2.763452 2.443602 3.536978 11 H 2.091952 2.416021 3.486730 3.703942 4.123598 12 C 3.865279 4.261883 2.529133 2.751923 2.742754 13 H 4.262126 4.869120 2.867579 2.661044 3.176892 14 C 4.839044 5.023811 3.549967 3.926197 3.454555 15 H 4.928213 4.878191 3.841584 4.459917 3.647018 16 H 5.800201 6.047182 4.426330 4.636463 4.262832 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085573 1.752286 0.000000 9 C 3.549932 3.927336 3.453930 0.000000 10 H 3.841971 4.461302 3.647854 1.074684 0.000000 11 H 4.425780 4.637287 4.260964 1.073431 1.824748 12 C 1.509504 2.138272 2.139075 4.838374 4.927302 13 H 2.199962 3.074373 2.529001 5.022899 4.876975 14 C 2.505768 2.633293 3.220289 5.945676 6.140789 15 H 2.763838 2.444146 3.537871 6.141371 6.510342 16 H 3.487014 3.704217 4.123739 6.860502 6.957037 11 12 13 14 15 11 H 0.000000 12 C 5.799284 0.000000 13 H 6.045764 1.076891 0.000000 14 C 6.860555 1.316399 2.072692 0.000000 15 H 6.957889 2.092877 3.042413 1.074687 0.000000 16 H 7.815821 2.092167 2.416314 1.073394 1.824651 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 1.871644 0.449403 0.175021 2 1 0 1.887452 1.526076 0.188792 3 6 0 0.546479 -0.186441 0.518578 4 1 0 0.652776 -1.265319 0.557040 5 1 0 0.218162 0.147707 1.497913 6 6 0 -0.546437 0.187606 -0.518259 7 1 0 -0.653445 1.266438 -0.555861 8 1 0 -0.217558 -0.145426 -1.497747 9 6 0 2.961283 -0.214083 -0.148715 10 1 0 2.984106 -1.288209 -0.174782 11 1 0 3.876623 0.287424 -0.399506 12 6 0 -1.871287 -0.449483 -0.175488 13 1 0 -1.887028 -1.526117 -0.192984 14 6 0 -2.961551 0.212959 0.149165 15 1 0 -2.984865 1.287018 0.177559 16 1 0 -3.877005 -0.289354 0.397763 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0110397 1.3607083 1.3427998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0213965404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014717 -0.000231 -0.000302 Ang= -1.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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(RHF) = -231.692529672 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 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 0.000206046 0.000021741 0.000336863 2 1 0.000035874 0.000094372 -0.000120937 3 6 -0.000031320 -0.000250634 -0.000315838 4 1 -0.000004442 -0.000026031 -0.000034058 5 1 -0.000068294 0.000082962 0.000024966 6 6 0.000068065 0.000297227 0.000206305 7 1 0.000001065 0.000033260 0.000029430 8 1 0.000094645 -0.000074055 0.000014928 9 6 -0.000080185 -0.000022859 0.000079479 10 1 -0.000026878 0.000016121 -0.000024381 11 1 0.000052321 0.000030213 -0.000056658 12 6 -0.000365208 0.000201729 -0.000121473 13 1 -0.000010034 -0.000072118 0.000028934 14 6 0.000101731 -0.000272549 -0.000082384 15 1 0.000032302 -0.000032535 0.000001085 16 1 -0.000005688 -0.000026843 0.000033739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365208 RMS 0.000130947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350968 RMS 0.000082896 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.94D-05 DEPred=-2.70D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 4.0363D+00 2.3150D-01 Trust test= 7.18D-01 RLast= 7.72D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00231 0.00772 0.01480 0.01763 Eigenvalues --- 0.02746 0.03163 0.03199 0.03921 0.04320 Eigenvalues --- 0.04522 0.05314 0.05619 0.09058 0.09528 Eigenvalues --- 0.12707 0.13030 0.14497 0.15976 0.16000 Eigenvalues --- 0.16007 0.16040 0.16054 0.21407 0.21999 Eigenvalues --- 0.22068 0.25113 0.27307 0.28103 0.31979 Eigenvalues --- 0.34096 0.34724 0.35973 0.36348 0.36973 Eigenvalues --- 0.37245 0.37296 0.37957 0.38297 0.38479 Eigenvalues --- 0.55724 0.63184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.34180873D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75634 0.16949 0.13169 -0.07721 0.01969 Iteration 1 RMS(Cart)= 0.00912871 RMS(Int)= 0.00003023 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03500 0.00004 0.00014 -0.00007 0.00006 2.03507 R2 2.85242 -0.00029 -0.00036 -0.00060 -0.00096 2.85146 R3 2.48722 -0.00003 -0.00009 0.00007 -0.00002 2.48720 R4 2.04994 0.00000 0.00002 -0.00006 -0.00004 2.04990 R5 2.05150 0.00003 -0.00003 -0.00003 -0.00005 2.05145 R6 2.93328 0.00015 -0.00012 0.00099 0.00087 2.93415 R7 2.04993 0.00000 0.00004 -0.00007 -0.00003 2.04991 R8 2.05143 0.00004 0.00006 -0.00008 -0.00002 2.05141 R9 2.85255 -0.00034 -0.00049 -0.00061 -0.00110 2.85145 R10 2.03086 -0.00004 0.00001 -0.00009 -0.00009 2.03077 R11 2.02849 -0.00004 -0.00009 0.00001 -0.00008 2.02841 R12 2.03503 0.00002 0.00012 -0.00009 0.00003 2.03506 R13 2.48763 -0.00035 -0.00044 -0.00003 -0.00047 2.48716 R14 2.03086 -0.00004 0.00005 -0.00013 -0.00008 2.03079 R15 2.02842 -0.00001 0.00002 -0.00004 -0.00003 2.02839 A1 2.01656 -0.00014 -0.00016 -0.00042 -0.00058 2.01597 A2 2.08863 0.00002 -0.00019 0.00041 0.00022 2.08885 A3 2.17785 0.00012 0.00035 0.00005 0.00039 2.17824 A4 1.91877 -0.00001 0.00068 -0.00054 0.00014 1.91891 A5 1.91896 0.00004 0.00016 0.00032 0.00048 1.91945 A6 1.94400 -0.00004 -0.00019 -0.00044 -0.00063 1.94337 A7 1.87945 0.00002 -0.00028 0.00078 0.00051 1.87995 A8 1.90958 0.00003 0.00013 -0.00002 0.00011 1.90968 A9 1.89175 -0.00004 -0.00053 -0.00005 -0.00058 1.89117 A10 1.90950 0.00003 0.00011 0.00010 0.00020 1.90970 A11 1.89173 -0.00003 -0.00051 -0.00004 -0.00055 1.89119 A12 1.94398 -0.00001 -0.00036 -0.00022 -0.00058 1.94340 A13 1.87938 0.00003 -0.00013 0.00073 0.00060 1.87998 A14 1.91881 -0.00002 0.00059 -0.00046 0.00014 1.91895 A15 1.91910 0.00001 0.00029 -0.00007 0.00023 1.91932 A16 2.12632 0.00000 0.00013 -0.00022 -0.00008 2.12623 A17 2.12693 0.00000 -0.00010 0.00015 0.00004 2.12697 A18 2.02994 0.00000 -0.00004 0.00007 0.00003 2.02998 A19 2.01650 -0.00011 -0.00006 -0.00045 -0.00049 2.01601 A20 2.17793 0.00009 0.00029 -0.00004 0.00027 2.17820 A21 2.08864 0.00002 -0.00031 0.00048 0.00020 2.08883 A22 2.12635 -0.00001 0.00025 -0.00043 -0.00016 2.12618 A23 2.12701 -0.00002 -0.00004 -0.00001 -0.00004 2.12697 A24 2.02982 0.00003 -0.00025 0.00044 0.00021 2.03003 D1 -3.06108 0.00007 0.01696 0.00143 0.01839 -3.04269 D2 -0.99484 0.00011 0.01715 0.00225 0.01940 -0.97545 D3 1.10248 0.00006 0.01647 0.00212 0.01858 1.12106 D4 0.09965 0.00000 0.01706 -0.00071 0.01635 0.11600 D5 2.16589 0.00004 0.01724 0.00011 0.01735 2.18324 D6 -2.01998 -0.00001 0.01657 -0.00002 0.01654 -2.00344 D7 -3.14026 -0.00004 -0.00160 -0.00057 -0.00217 3.14075 D8 0.00333 0.00003 -0.00033 -0.00002 -0.00035 0.00298 D9 -0.01854 0.00002 -0.00170 0.00164 -0.00005 -0.01860 D10 3.12505 0.00010 -0.00043 0.00220 0.00176 3.12682 D11 -1.01771 -0.00002 0.00101 -0.00059 0.00042 -1.01729 D12 1.02707 0.00002 0.00064 0.00031 0.00094 1.02801 D13 3.14052 0.00000 0.00043 0.00006 0.00050 3.14102 D14 3.14050 0.00000 0.00019 0.00039 0.00059 3.14109 D15 -1.09790 0.00003 -0.00018 0.00129 0.00111 -1.09679 D16 1.01555 0.00001 -0.00039 0.00105 0.00066 1.01621 D17 1.09559 -0.00002 0.00075 -0.00050 0.00025 1.09584 D18 3.14037 0.00002 0.00037 0.00040 0.00077 3.14114 D19 -1.02936 -0.00001 0.00017 0.00015 0.00032 -1.02904 D20 -1.10556 -0.00002 -0.01562 0.00107 -0.01454 -1.12011 D21 2.01939 -0.00002 -0.01644 0.00005 -0.01638 2.00300 D22 3.05808 -0.00003 -0.01591 0.00141 -0.01450 3.04358 D23 -0.10015 -0.00003 -0.01673 0.00039 -0.01634 -0.11649 D24 0.99182 -0.00006 -0.01630 0.00084 -0.01546 0.97636 D25 -2.16642 -0.00007 -0.01712 -0.00018 -0.01730 -2.18372 D26 0.01749 -0.00001 0.00232 -0.00099 0.00133 0.01882 D27 -3.12682 -0.00003 0.00071 0.00042 0.00114 -3.12569 D28 -3.14139 -0.00001 0.00147 -0.00205 -0.00058 3.14121 D29 -0.00251 -0.00003 -0.00014 -0.00064 -0.00078 -0.00329 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.025615 0.001800 NO RMS Displacement 0.009132 0.001200 NO Predicted change in Energy=-5.634603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841310 -0.547240 0.931134 2 1 0 -1.789728 -0.221143 0.538830 3 6 0 0.066270 0.549206 1.432095 4 1 0 1.028534 0.134029 1.712065 5 1 0 0.237067 1.277608 0.645494 6 6 0 -0.553865 1.283054 2.651822 7 1 0 -1.515902 1.698674 2.371718 8 1 0 -0.725091 0.554596 3.438251 9 6 0 -0.556326 -1.831778 0.963528 10 1 0 0.379583 -2.195101 1.346826 11 1 0 -1.244119 -2.574038 0.605540 12 6 0 0.354043 2.378984 3.153310 13 1 0 1.302587 2.052490 3.544973 14 6 0 0.069779 3.663655 3.120695 15 1 0 -0.865804 4.027409 2.736987 16 1 0 0.758163 4.405620 3.478131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076911 0.000000 3 C 1.508926 2.199111 0.000000 4 H 2.137826 3.073309 1.084761 0.000000 5 H 2.138822 2.523000 1.085579 1.752645 0.000000 6 C 2.528511 2.873100 1.552686 2.169651 2.156607 7 H 2.752179 2.668362 2.169663 3.058988 2.496006 8 H 2.741020 3.184630 2.156605 2.496357 3.041050 9 C 1.316169 2.072629 2.505247 2.633721 3.224732 10 H 2.092565 3.042249 2.763450 2.445278 3.545686 11 H 2.091931 2.416247 3.486397 3.704454 4.126825 12 C 3.863901 4.265199 2.528534 2.751718 2.741506 13 H 4.264627 4.875316 2.872733 2.667423 3.184768 14 C 4.832794 5.021499 3.542764 3.919401 3.442067 15 H 4.918243 4.871932 3.830065 4.449425 3.626578 16 H 5.794509 6.044682 4.420058 4.630181 4.252039 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085560 1.752651 0.000000 9 C 3.542954 3.920188 3.442023 0.000000 10 H 3.830392 4.450253 3.627010 1.074639 0.000000 11 H 4.420507 4.631340 4.252293 1.073389 1.824694 12 C 1.508923 2.137850 2.138718 4.832643 4.917957 13 H 2.199128 3.073368 2.523202 5.020652 4.870915 14 C 2.505202 2.633724 3.224734 5.936763 6.129243 15 H 2.763338 2.445211 3.545701 6.129518 6.496396 16 H 3.486348 3.704468 4.126987 6.852463 6.946604 11 12 13 14 15 11 H 0.000000 12 C 5.794626 0.000000 13 H 6.044066 1.076909 0.000000 14 C 6.852820 1.316149 2.072602 0.000000 15 H 6.947322 2.092523 3.042213 1.074646 0.000000 16 H 7.808748 2.091907 2.416214 1.073380 1.824721 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 1.870279 0.453709 0.169404 2 1 0 1.890227 1.530435 0.168000 3 6 0 0.544059 -0.171138 0.526567 4 1 0 0.649857 -1.248348 0.598208 5 1 0 0.210902 0.193053 1.493445 6 6 0 -0.544159 0.171734 -0.526550 7 1 0 -0.650327 1.248934 -0.597833 8 1 0 -0.210814 -0.192036 -1.493501 9 6 0 2.956672 -0.218692 -0.146711 10 1 0 2.975581 -1.293126 -0.155709 11 1 0 3.873497 0.275448 -0.406369 12 6 0 -1.870196 -0.453754 -0.169843 13 1 0 -1.889532 -1.530488 -0.167980 14 6 0 -2.956718 0.218137 0.146828 15 1 0 -2.975881 1.292569 0.156454 16 1 0 -3.873130 -0.276419 0.407115 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9157162 1.3636646 1.3463690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0931434219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011795 0.000123 0.000201 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535131 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 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 0.000060674 -0.000010529 -0.000080089 2 1 -0.000027074 -0.000003559 0.000016344 3 6 -0.000011464 -0.000102838 -0.000041504 4 1 0.000013035 0.000033934 0.000021896 5 1 -0.000017207 -0.000000637 0.000015541 6 6 0.000006886 0.000104094 0.000094790 7 1 -0.000011474 -0.000036803 -0.000017213 8 1 0.000006671 -0.000020103 -0.000014881 9 6 -0.000030700 0.000023400 -0.000026373 10 1 0.000003413 -0.000003006 0.000015433 11 1 -0.000002464 0.000004335 0.000022670 12 6 -0.000010545 0.000010464 -0.000046943 13 1 0.000003811 -0.000006803 0.000035574 14 6 0.000035887 0.000000939 -0.000021257 15 1 -0.000010203 0.000006066 0.000018354 16 1 -0.000009247 0.000001046 0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104094 RMS 0.000034583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067179 RMS 0.000018107 Search for a local minimum. Step number 8 out of a maximum of 78 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 7 8 DE= -5.46D-06 DEPred=-5.63D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 4.0363D+00 1.7544D-01 Trust test= 9.69D-01 RLast= 5.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00232 0.00772 0.01578 0.01770 Eigenvalues --- 0.02755 0.03179 0.03252 0.03839 0.04343 Eigenvalues --- 0.04543 0.05354 0.05622 0.09055 0.09555 Eigenvalues --- 0.12703 0.13310 0.14496 0.15976 0.16000 Eigenvalues --- 0.16018 0.16042 0.16099 0.21354 0.22028 Eigenvalues --- 0.22055 0.25112 0.27435 0.28136 0.31999 Eigenvalues --- 0.33889 0.34719 0.35973 0.36341 0.36989 Eigenvalues --- 0.37247 0.37296 0.37962 0.38294 0.38487 Eigenvalues --- 0.55834 0.63257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.58572277D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74551 0.20351 0.03413 0.03645 -0.01960 Iteration 1 RMS(Cart)= 0.00129346 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03507 0.00002 0.00003 0.00002 0.00004 2.03511 R2 2.85146 0.00001 0.00007 -0.00013 -0.00006 2.85139 R3 2.48720 -0.00003 -0.00001 -0.00003 -0.00004 2.48716 R4 2.04990 0.00000 0.00001 0.00001 0.00001 2.04991 R5 2.05145 -0.00001 0.00003 -0.00008 -0.00005 2.05140 R6 2.93415 0.00007 -0.00018 0.00040 0.00023 2.93438 R7 2.04991 0.00000 0.00001 0.00000 0.00000 2.04991 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.85145 0.00001 0.00007 -0.00012 -0.00005 2.85140 R10 2.03077 0.00001 0.00003 -0.00001 0.00002 2.03079 R11 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R12 2.03506 0.00002 0.00002 0.00002 0.00004 2.03511 R13 2.48716 0.00000 0.00002 -0.00004 -0.00002 2.48714 R14 2.03079 0.00000 0.00002 -0.00001 0.00001 2.03080 R15 2.02839 0.00000 0.00002 -0.00002 0.00000 2.02839 A1 2.01597 0.00000 0.00008 -0.00012 -0.00004 2.01594 A2 2.08885 -0.00002 -0.00010 0.00003 -0.00007 2.08877 A3 2.17824 0.00002 0.00001 0.00008 0.00009 2.17833 A4 1.91891 0.00003 0.00018 0.00019 0.00037 1.91928 A5 1.91945 -0.00002 -0.00004 -0.00002 -0.00006 1.91939 A6 1.94337 0.00003 0.00004 0.00001 0.00006 1.94342 A7 1.87995 0.00001 -0.00019 0.00021 0.00002 1.87997 A8 1.90968 -0.00004 0.00001 -0.00017 -0.00017 1.90952 A9 1.89117 -0.00002 -0.00002 -0.00022 -0.00023 1.89094 A10 1.90970 -0.00003 0.00000 -0.00018 -0.00018 1.90951 A11 1.89119 -0.00002 -0.00003 -0.00020 -0.00023 1.89095 A12 1.94340 0.00001 -0.00003 0.00002 -0.00001 1.94339 A13 1.87998 0.00000 -0.00018 0.00018 0.00000 1.87998 A14 1.91895 0.00003 0.00016 0.00015 0.00031 1.91926 A15 1.91932 0.00001 0.00008 0.00002 0.00010 1.91943 A16 2.12623 0.00000 0.00005 -0.00006 -0.00001 2.12622 A17 2.12697 0.00000 -0.00003 0.00005 0.00002 2.12699 A18 2.02998 0.00000 -0.00002 0.00001 -0.00001 2.02997 A19 2.01601 -0.00001 0.00009 -0.00016 -0.00007 2.01593 A20 2.17820 0.00003 0.00003 0.00010 0.00014 2.17834 A21 2.08883 -0.00002 -0.00013 0.00007 -0.00006 2.08878 A22 2.12618 0.00001 0.00011 -0.00006 0.00004 2.12623 A23 2.12697 0.00000 0.00003 0.00000 0.00003 2.12700 A24 2.03003 -0.00001 -0.00014 0.00007 -0.00007 2.02995 D1 -3.04269 -0.00002 0.00183 -0.00045 0.00138 -3.04131 D2 -0.97545 0.00000 0.00169 -0.00009 0.00159 -0.97385 D3 1.12106 -0.00001 0.00167 -0.00037 0.00130 1.12236 D4 0.11600 0.00001 0.00251 0.00021 0.00272 0.11872 D5 2.18324 0.00002 0.00236 0.00057 0.00293 2.18617 D6 -2.00344 0.00001 0.00234 0.00029 0.00264 -2.00080 D7 3.14075 0.00002 0.00008 0.00077 0.00085 -3.14159 D8 0.00298 -0.00001 -0.00002 0.00022 0.00021 0.00319 D9 -0.01860 0.00000 -0.00062 0.00008 -0.00054 -0.01914 D10 3.12682 -0.00003 -0.00072 -0.00047 -0.00119 3.12563 D11 -1.01729 0.00003 0.00024 0.00034 0.00058 -1.01671 D12 1.02801 0.00001 0.00000 0.00035 0.00035 1.02836 D13 3.14102 0.00001 0.00006 0.00025 0.00031 3.14133 D14 3.14109 0.00000 -0.00002 0.00021 0.00019 3.14128 D15 -1.09679 -0.00002 -0.00026 0.00022 -0.00004 -1.09683 D16 1.01621 -0.00002 -0.00020 0.00012 -0.00007 1.01614 D17 1.09584 0.00002 0.00021 0.00018 0.00039 1.09623 D18 3.14114 0.00000 -0.00003 0.00019 0.00016 3.14130 D19 -1.02904 0.00000 0.00003 0.00009 0.00013 -1.02891 D20 -1.12011 -0.00001 -0.00259 -0.00009 -0.00268 -1.12278 D21 2.00300 0.00000 -0.00228 0.00008 -0.00221 2.00080 D22 3.04358 0.00000 -0.00267 0.00002 -0.00265 3.04093 D23 -0.11649 0.00001 -0.00237 0.00018 -0.00218 -0.11868 D24 0.97636 -0.00002 -0.00260 -0.00031 -0.00291 0.97345 D25 -2.18372 -0.00001 -0.00229 -0.00015 -0.00244 -2.18616 D26 0.01882 0.00001 0.00043 -0.00015 0.00028 0.01910 D27 -3.12569 -0.00002 -0.00010 -0.00025 -0.00035 -3.12604 D28 3.14121 0.00002 0.00075 0.00002 0.00076 -3.14121 D29 -0.00329 0.00000 0.00022 -0.00008 0.00014 -0.00316 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003663 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-2.242547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840951 -0.546767 0.930156 2 1 0 -1.789215 -0.220677 0.537413 3 6 0 0.066326 0.549706 1.431505 4 1 0 1.029085 0.135152 1.710721 5 1 0 0.236111 1.278899 0.645454 6 6 0 -0.553546 1.282429 2.652196 7 1 0 -1.516159 1.697253 2.372886 8 1 0 -0.723615 0.553193 3.438156 9 6 0 -0.556631 -1.831392 0.963961 10 1 0 0.378770 -2.194820 1.348428 11 1 0 -1.244681 -2.573681 0.606570 12 6 0 0.353933 2.378654 3.153730 13 1 0 1.301916 2.052278 3.546911 14 6 0 0.069922 3.663342 3.120007 15 1 0 -0.865341 4.027032 2.735441 16 1 0 0.757956 4.405425 3.477865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076933 0.000000 3 C 1.508893 2.199074 0.000000 4 H 2.138067 3.073448 1.084768 0.000000 5 H 2.138732 2.522370 1.085554 1.752643 0.000000 6 C 2.528633 2.873763 1.552807 2.169640 2.156521 7 H 2.751909 2.668704 2.169636 3.058904 2.495896 8 H 2.741121 3.185700 2.156540 2.496147 3.040873 9 C 1.316147 2.072585 2.505254 2.634282 3.225492 10 H 2.092547 3.042227 2.763503 2.446004 3.547006 11 H 2.091909 2.416180 3.486374 3.704988 4.127545 12 C 3.863951 4.265527 2.528602 2.751619 2.741312 13 H 4.265481 4.876320 2.873908 2.668596 3.186300 14 C 4.832200 5.021134 3.542002 3.918444 3.440436 15 H 4.917244 4.871129 3.828844 4.448104 3.624014 16 H 5.794095 6.044433 4.419560 4.629422 4.250888 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.085560 1.752654 0.000000 9 C 3.542037 3.918814 3.440315 0.000000 10 H 3.828875 4.448427 3.624057 1.074649 0.000000 11 H 4.419484 4.629736 4.250498 1.073375 1.824687 12 C 1.508895 2.138053 2.138765 4.832050 4.916950 13 H 2.199073 3.073423 2.522273 5.020829 4.870664 14 C 2.505255 2.634264 3.225514 5.935756 6.127964 15 H 2.763510 2.445993 3.547034 6.128178 6.494849 16 H 3.486384 3.704966 4.127508 6.851697 6.945612 11 12 13 14 15 11 H 0.000000 12 C 5.793895 0.000000 13 H 6.044027 1.076933 0.000000 14 C 6.851715 1.316139 2.072579 0.000000 15 H 6.945891 2.092545 3.042226 1.074652 0.000000 16 H 7.807869 2.091913 2.416188 1.073379 1.824683 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 1.870238 0.454282 0.168905 2 1 0 1.890468 1.531016 0.164300 3 6 0 0.543805 -0.169090 0.527706 4 1 0 0.649194 -1.246024 0.604036 5 1 0 0.209881 0.199336 1.492684 6 6 0 -0.543820 0.169396 -0.527618 7 1 0 -0.649430 1.246324 -0.603717 8 1 0 -0.209776 -0.198762 -1.492666 9 6 0 2.956134 -0.219245 -0.146425 10 1 0 2.974599 -1.293716 -0.153031 11 1 0 3.872818 0.273924 -0.408357 12 6 0 -1.870143 -0.454298 -0.168959 13 1 0 -1.890265 -1.531036 -0.164938 14 6 0 -2.956175 0.218949 0.146465 15 1 0 -2.974851 1.293417 0.153302 16 1 0 -3.872876 -0.274441 0.407937 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9021972 1.3639604 1.3467520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0974846734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001663 0.000019 0.000032 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535284 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 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 -0.000014482 0.000002029 0.000028488 2 1 0.000002742 -0.000000396 -0.000011296 3 6 0.000025453 -0.000027394 -0.000050591 4 1 -0.000003060 0.000006032 0.000003612 5 1 0.000005499 0.000004683 0.000002019 6 6 -0.000021246 0.000026372 0.000033909 7 1 0.000000162 -0.000009343 -0.000003858 8 1 0.000000713 0.000002788 -0.000002428 9 6 -0.000007924 -0.000002407 0.000008630 10 1 0.000006907 -0.000000195 -0.000006272 11 1 0.000001969 -0.000000086 -0.000007314 12 6 0.000002307 -0.000015150 0.000008717 13 1 0.000003935 0.000001703 -0.000004389 14 6 -0.000004847 0.000014094 0.000010207 15 1 -0.000000864 -0.000000505 -0.000004073 16 1 0.000002734 -0.000002225 -0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050591 RMS 0.000013438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040918 RMS 0.000006465 Search for a local minimum. Step number 9 out of a maximum of 78 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 7 8 9 DE= -1.54D-07 DEPred=-2.24D-07 R= 6.86D-01 Trust test= 6.86D-01 RLast= 8.48D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00232 0.00768 0.01750 0.01854 Eigenvalues --- 0.02753 0.03195 0.03522 0.04075 0.04483 Eigenvalues --- 0.04546 0.05356 0.05624 0.09081 0.09438 Eigenvalues --- 0.12741 0.13397 0.14396 0.15976 0.16000 Eigenvalues --- 0.16018 0.16038 0.16116 0.21176 0.22033 Eigenvalues --- 0.22189 0.25331 0.27235 0.28125 0.32017 Eigenvalues --- 0.32938 0.34712 0.35963 0.36329 0.37005 Eigenvalues --- 0.37246 0.37294 0.37975 0.38292 0.38490 Eigenvalues --- 0.55858 0.63327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.34426903D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86202 0.14614 -0.00880 0.00088 -0.00025 Iteration 1 RMS(Cart)= 0.00019847 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.00000 -0.00001 0.00001 0.00001 2.03511 R2 2.85139 0.00000 0.00000 0.00001 0.00002 2.85141 R3 2.48716 0.00000 0.00001 0.00000 0.00000 2.48716 R4 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R5 2.05140 0.00000 0.00001 0.00000 0.00000 2.05140 R6 2.93438 0.00004 -0.00002 0.00016 0.00013 2.93451 R7 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R8 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R9 2.85140 0.00000 0.00000 0.00001 0.00001 2.85141 R10 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R11 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 R12 2.03511 0.00000 -0.00001 0.00001 0.00000 2.03511 R13 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R14 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.01594 0.00000 0.00000 0.00001 0.00001 2.01594 A2 2.08877 0.00000 0.00001 -0.00003 -0.00002 2.08876 A3 2.17833 0.00000 -0.00001 0.00002 0.00002 2.17834 A4 1.91928 0.00001 -0.00005 0.00011 0.00006 1.91934 A5 1.91939 0.00001 0.00001 0.00002 0.00003 1.91942 A6 1.94342 -0.00001 -0.00001 -0.00001 -0.00003 1.94340 A7 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A8 1.90952 0.00000 0.00002 -0.00007 -0.00005 1.90947 A9 1.89094 0.00000 0.00003 -0.00005 -0.00002 1.89091 A10 1.90951 -0.00001 0.00003 -0.00007 -0.00004 1.90947 A11 1.89095 0.00000 0.00003 -0.00006 -0.00003 1.89092 A12 1.94339 0.00000 0.00000 0.00001 0.00000 1.94339 A13 1.87998 0.00000 0.00001 -0.00001 -0.00001 1.87998 A14 1.91926 0.00001 -0.00004 0.00012 0.00008 1.91934 A15 1.91943 0.00000 -0.00001 0.00001 0.00000 1.91943 A16 2.12622 0.00000 0.00000 -0.00001 -0.00001 2.12622 A17 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A18 2.02997 0.00000 0.00000 0.00000 0.00001 2.02997 A19 2.01593 0.00000 0.00001 0.00000 0.00000 2.01594 A20 2.17834 0.00000 -0.00002 0.00003 0.00001 2.17835 A21 2.08878 0.00000 0.00001 -0.00002 -0.00001 2.08876 A22 2.12623 0.00000 -0.00001 0.00000 -0.00001 2.12622 A23 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A24 2.02995 0.00000 0.00001 0.00001 0.00002 2.02997 D1 -3.04131 0.00000 -0.00004 0.00003 -0.00001 -3.04132 D2 -0.97385 0.00001 -0.00006 0.00011 0.00005 -0.97381 D3 1.12236 0.00000 -0.00003 0.00005 0.00002 1.12238 D4 0.11872 -0.00001 -0.00024 -0.00015 -0.00039 0.11833 D5 2.18617 0.00000 -0.00026 -0.00007 -0.00033 2.18584 D6 -2.00080 0.00000 -0.00022 -0.00013 -0.00035 -2.00116 D7 -3.14159 -0.00001 -0.00013 -0.00024 -0.00037 3.14123 D8 0.00319 0.00000 -0.00003 -0.00003 -0.00006 0.00312 D9 -0.01914 0.00000 0.00007 -0.00005 0.00002 -0.01912 D10 3.12563 0.00001 0.00017 0.00016 0.00033 3.12596 D11 -1.01671 0.00000 -0.00008 0.00023 0.00015 -1.01656 D12 1.02836 0.00000 -0.00004 0.00014 0.00010 1.02846 D13 3.14133 0.00000 -0.00004 0.00012 0.00008 3.14142 D14 3.14128 0.00000 -0.00002 0.00014 0.00012 3.14140 D15 -1.09683 0.00000 0.00001 0.00006 0.00007 -1.09676 D16 1.01614 0.00000 0.00001 0.00004 0.00005 1.01619 D17 1.09623 0.00001 -0.00005 0.00022 0.00016 1.09639 D18 3.14130 0.00000 -0.00002 0.00013 0.00011 3.14141 D19 -1.02891 0.00000 -0.00002 0.00011 0.00009 -1.02882 D20 -1.12278 0.00000 0.00026 0.00010 0.00036 -1.12242 D21 2.00080 0.00000 0.00016 0.00013 0.00029 2.00109 D22 3.04093 0.00000 0.00026 0.00010 0.00037 3.04129 D23 -0.11868 0.00000 0.00016 0.00013 0.00029 -0.11838 D24 0.97345 0.00000 0.00029 0.00004 0.00033 0.97378 D25 -2.18616 0.00000 0.00018 0.00007 0.00025 -2.18590 D26 0.01910 0.00000 -0.00002 0.00004 0.00002 0.01912 D27 -3.12604 0.00001 0.00008 0.00006 0.00014 -3.12590 D28 -3.14121 0.00000 -0.00013 0.00007 -0.00006 -3.14126 D29 -0.00316 0.00000 -0.00003 0.00009 0.00006 -0.00309 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.367774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5528 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5047 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.678 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.809 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9668 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9729 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.35 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7145 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.4073 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3426 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.407 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3437 -DE/DX = 0.0 ! ! A12 A(3,6,12) 111.3478 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.9656 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.975 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.8236 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8675 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3086 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.5045 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.8095 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6781 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8238 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8682 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3076 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -174.2542 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -55.7976 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.3065 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 6.8019 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 125.2584 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -114.6375 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 180.0003 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.1826 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -1.0967 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 179.0855 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.2532 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.9208 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 179.9852 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 179.982 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -62.844 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) 58.2204 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 62.8093 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 179.9833 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -58.9524 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -64.3308 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 114.6371 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 174.2324 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -6.7997 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 55.7746 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -125.2575 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 1.0943 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -179.1087 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9779 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840951 -0.546767 0.930156 2 1 0 -1.789215 -0.220677 0.537413 3 6 0 0.066326 0.549706 1.431505 4 1 0 1.029085 0.135152 1.710721 5 1 0 0.236111 1.278899 0.645454 6 6 0 -0.553546 1.282429 2.652196 7 1 0 -1.516159 1.697253 2.372886 8 1 0 -0.723615 0.553193 3.438156 9 6 0 -0.556631 -1.831392 0.963961 10 1 0 0.378770 -2.194820 1.348428 11 1 0 -1.244681 -2.573681 0.606570 12 6 0 0.353933 2.378654 3.153730 13 1 0 1.301916 2.052278 3.546911 14 6 0 0.069922 3.663342 3.120007 15 1 0 -0.865341 4.027032 2.735441 16 1 0 0.757956 4.405425 3.477865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076933 0.000000 3 C 1.508893 2.199074 0.000000 4 H 2.138067 3.073448 1.084768 0.000000 5 H 2.138732 2.522370 1.085554 1.752643 0.000000 6 C 2.528633 2.873763 1.552807 2.169640 2.156521 7 H 2.751909 2.668704 2.169636 3.058904 2.495896 8 H 2.741121 3.185700 2.156540 2.496147 3.040873 9 C 1.316147 2.072585 2.505254 2.634282 3.225492 10 H 2.092547 3.042227 2.763503 2.446004 3.547006 11 H 2.091909 2.416180 3.486374 3.704988 4.127545 12 C 3.863951 4.265527 2.528602 2.751619 2.741312 13 H 4.265481 4.876320 2.873908 2.668596 3.186300 14 C 4.832200 5.021134 3.542002 3.918444 3.440436 15 H 4.917244 4.871129 3.828844 4.448104 3.624014 16 H 5.794095 6.044433 4.419560 4.629422 4.250888 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.085560 1.752654 0.000000 9 C 3.542037 3.918814 3.440315 0.000000 10 H 3.828875 4.448427 3.624057 1.074649 0.000000 11 H 4.419484 4.629736 4.250498 1.073375 1.824687 12 C 1.508895 2.138053 2.138765 4.832050 4.916950 13 H 2.199073 3.073423 2.522273 5.020829 4.870664 14 C 2.505255 2.634264 3.225514 5.935756 6.127964 15 H 2.763510 2.445993 3.547034 6.128178 6.494849 16 H 3.486384 3.704966 4.127508 6.851697 6.945612 11 12 13 14 15 11 H 0.000000 12 C 5.793895 0.000000 13 H 6.044027 1.076933 0.000000 14 C 6.851715 1.316139 2.072579 0.000000 15 H 6.945891 2.092545 3.042226 1.074652 0.000000 16 H 7.807869 2.091913 2.416188 1.073379 1.824683 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 1.870238 0.454282 0.168905 2 1 0 1.890468 1.531016 0.164300 3 6 0 0.543805 -0.169090 0.527706 4 1 0 0.649194 -1.246024 0.604036 5 1 0 0.209881 0.199336 1.492684 6 6 0 -0.543820 0.169396 -0.527618 7 1 0 -0.649430 1.246324 -0.603717 8 1 0 -0.209776 -0.198762 -1.492666 9 6 0 2.956134 -0.219245 -0.146425 10 1 0 2.974599 -1.293716 -0.153031 11 1 0 3.872818 0.273924 -0.408357 12 6 0 -1.870143 -0.454298 -0.168959 13 1 0 -1.890265 -1.531036 -0.164938 14 6 0 -2.956175 0.218949 0.146465 15 1 0 -2.974851 1.293417 0.153302 16 1 0 -3.872876 -0.274441 0.407937 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9021972 1.3639604 1.3467520 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17276 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76231 -0.75262 -0.65916 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52798 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46365 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18370 0.19661 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34212 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94061 0.98692 0.99995 1.01562 1.01848 Alpha virt. eigenvalues -- 1.09457 1.10510 1.11893 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21507 1.27299 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39598 1.42238 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62115 1.66275 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81104 1.98568 2.16372 2.22789 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268853 0.398239 0.273830 -0.049633 -0.045511 -0.082175 2 H 0.398239 0.459312 -0.040151 0.002211 -0.000554 -0.000135 3 C 0.273830 -0.040151 5.462978 0.391657 0.382654 0.234576 4 H -0.049633 0.002211 0.391657 0.499272 -0.022575 -0.043503 5 H -0.045511 -0.000554 0.382654 -0.022575 0.500990 -0.049130 6 C -0.082175 -0.000135 0.234576 -0.043503 -0.049130 5.462968 7 H -0.000104 0.001403 -0.043503 0.002814 -0.001047 0.391654 8 H 0.000960 0.000209 -0.049132 -0.001044 0.003368 0.382657 9 C 0.544569 -0.040982 -0.080095 0.001784 0.000953 0.000759 10 H -0.054805 0.002310 -0.001950 0.002262 0.000057 0.000056 11 H -0.051139 -0.002115 0.002628 0.000055 -0.000059 -0.000070 12 C 0.004460 -0.000033 -0.082181 -0.000107 0.000960 0.273839 13 H -0.000032 0.000000 -0.000136 0.001403 0.000209 -0.040151 14 C -0.000055 0.000002 0.000762 0.000183 0.000919 -0.080095 15 H -0.000001 0.000000 0.000056 0.000003 0.000062 -0.001950 16 H 0.000001 0.000000 -0.000070 0.000000 -0.000010 0.002628 7 8 9 10 11 12 1 C -0.000104 0.000960 0.544569 -0.054805 -0.051139 0.004460 2 H 0.001403 0.000209 -0.040982 0.002310 -0.002115 -0.000033 3 C -0.043503 -0.049132 -0.080095 -0.001950 0.002628 -0.082181 4 H 0.002814 -0.001044 0.001784 0.002262 0.000055 -0.000107 5 H -0.001047 0.003368 0.000953 0.000057 -0.000059 0.000960 6 C 0.391654 0.382657 0.000759 0.000056 -0.000070 0.273839 7 H 0.499277 -0.022574 0.000182 0.000003 0.000000 -0.049635 8 H -0.022574 0.500977 0.000920 0.000062 -0.000010 -0.045503 9 C 0.000182 0.000920 5.195554 0.399802 0.396010 -0.000055 10 H 0.000003 0.000062 0.399802 0.469533 -0.021669 -0.000001 11 H 0.000000 -0.000010 0.396010 -0.021669 0.466150 0.000001 12 C -0.049635 -0.045503 -0.000055 -0.000001 0.000001 5.268848 13 H 0.002211 -0.000554 0.000002 0.000000 0.000000 0.398239 14 C 0.001784 0.000952 0.000000 0.000000 0.000000 0.544566 15 H 0.002263 0.000057 0.000000 0.000000 0.000000 -0.054805 16 H 0.000055 -0.000059 0.000000 0.000000 0.000000 -0.051138 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C -0.000136 0.000762 0.000056 -0.000070 4 H 0.001403 0.000183 0.000003 0.000000 5 H 0.000209 0.000919 0.000062 -0.000010 6 C -0.040151 -0.080095 -0.001950 0.002628 7 H 0.002211 0.001784 0.002263 0.000055 8 H -0.000554 0.000952 0.000057 -0.000059 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398239 0.544566 -0.054805 -0.051138 13 H 0.459307 -0.040982 0.002310 -0.002116 14 C -0.040982 5.195553 0.399801 0.396010 15 H 0.002310 0.399801 0.469535 -0.021670 16 H -0.002116 0.396010 -0.021670 0.466148 Mulliken charges: 1 1 C -0.207457 2 H 0.220286 3 C -0.451920 4 H 0.215219 5 H 0.228715 6 C -0.451929 7 H 0.215218 8 H 0.228715 9 C -0.419401 10 H 0.204339 11 H 0.210220 12 C -0.207456 13 H 0.220291 14 C -0.419399 15 H 0.204339 16 H 0.210221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012828 3 C -0.007986 6 C -0.007996 9 C -0.004842 12 C 0.012835 14 C -0.004839 Electronic spatial extent (au): = 910.2121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= -0.0005 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8999 YY= -36.1943 ZZ= -42.0928 XY= -0.0388 XZ= -1.6286 YZ= 0.2352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1624 YY= 2.8680 ZZ= -3.0304 XY= -0.0388 XZ= -1.6286 YZ= 0.2352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0066 YYY= -0.0004 ZZZ= -0.0009 XYY= -0.0004 XXY= -0.0012 XXZ= -0.0059 XZZ= 0.0011 YZZ= 0.0004 YYZ= -0.0007 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0623 YYYY= -93.2265 ZZZZ= -87.8464 XXXY= 3.8772 XXXZ= -36.2457 YYYX= -1.7142 YYYZ= 0.1135 ZZZX= -1.0260 ZZZY= 1.3296 XXYY= -183.1934 XXZZ= -217.8720 YYZZ= -33.4072 XXYZ= -1.2576 YYXZ= -0.6179 ZZXY= -0.2036 N-N= 2.130974846734D+02 E-N=-9.643700513687D+02 KE= 2.312830156939D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP84|FOpt|RHF|3-21G|C6H10|BN711|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.8 409514812,-0.546767037,0.9301557025|H,-1.7892151364,-0.2206770608,0.53 74128074|C,0.066325987,0.5497058418,1.4315054215|H,1.0290848765,0.1351 518573,1.7107206|H,0.2361114463,1.278898851,0.6454537578|C,-0.55354560 2,1.2824291293,2.652195774|H,-1.5161592761,1.6972530838,2.3728863863|H ,-0.7236151558,0.5531932795,3.4381555619|C,-0.5566310336,-1.8313918876 ,0.9639607057|H,0.3787702122,-2.1948201745,1.3484283979|H,-1.244680966 6,-2.5736809567,0.6065699717|C,0.3539332985,2.3786542836,3.1537296777| H,1.3019163386,2.0522776871,3.5469110484|C,0.0699217226,3.6633417538,3 .1200070444|H,-0.865340546,4.0270319053,2.7354405419|H,0.7579560161,4. 405425454,3.477865371||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925 353|RMSD=5.691e-009|RMSF=1.344e-005|Dipole=-0.0001008,0.0000195,0.0002 03|Quadrupole=1.1804023,0.830461,-2.0108633,-0.4124102,1.7128206,-0.38 62772|PG=C01 [X(C6H10)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:56:22 2013.