Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. 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 17-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\an ti2dft.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- anti2 DFT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95637 0.2188 -0.14658 H 3.87297 -0.27487 -0.40789 H 2.97518 1.29326 -0.154 C 1.87025 -0.45413 0.1692 H 1.8902 -1.53087 0.16566 C 0.54396 0.16993 0.52742 H 0.21004 -0.19715 1.49291 C -0.54396 -0.16993 -0.52742 H -0.21004 0.19715 -1.49291 H -0.64928 -1.2467 -0.60246 H 0.64928 1.2467 0.60246 C -1.87025 0.45413 -0.1692 H -1.8902 1.53087 -0.16566 C -2.95637 -0.2188 0.14658 H -3.87297 0.27487 0.40789 H -2.97518 -1.29326 0.154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.553 estimate D2E/DX2 ! ! R8 R(6,11) 1.0845 estimate D2E/DX2 ! ! R9 R(8,9) 1.0856 estimate D2E/DX2 ! ! R10 R(8,10) 1.0845 estimate D2E/DX2 ! ! R11 R(8,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3089 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8678 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.823 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6779 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.81 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.504 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9785 estimate D2E/DX2 ! ! A8 A(4,6,8) 111.3452 estimate D2E/DX2 ! ! A9 A(4,6,11) 109.9807 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3377 estimate D2E/DX2 ! ! A11 A(7,6,11) 107.7024 estimate D2E/DX2 ! ! A12 A(8,6,11) 109.409 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.3377 estimate D2E/DX2 ! ! A14 A(6,8,10) 109.409 estimate D2E/DX2 ! ! A15 A(6,8,12) 111.3452 estimate D2E/DX2 ! ! A16 A(9,8,10) 107.7024 estimate D2E/DX2 ! ! A17 A(9,8,12) 109.9785 estimate D2E/DX2 ! ! A18 A(10,8,12) 109.9807 estimate D2E/DX2 ! ! A19 A(8,12,13) 115.504 estimate D2E/DX2 ! ! A20 A(8,12,14) 124.81 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6779 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8678 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.823 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3089 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1805 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.0972 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9849 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0985 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2266 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 114.6749 estimate D2E/DX2 ! ! D7 D(1,4,6,11) -6.773 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8163 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -64.2823 estimate D2E/DX2 ! ! D10 D(5,4,6,11) 174.2698 estimate D2E/DX2 ! ! D11 D(4,6,8,9) -58.9368 estimate D2E/DX2 ! ! D12 D(4,6,8,10) 58.2196 estimate D2E/DX2 ! ! D13 D(4,6,8,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,8,10) -62.8435 estimate D2E/DX2 ! ! D16 D(7,6,8,12) 58.9368 estimate D2E/DX2 ! ! D17 D(11,6,8,9) 62.8435 estimate D2E/DX2 ! ! D18 D(11,6,8,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,6,8,12) -58.2196 estimate D2E/DX2 ! ! D20 D(6,8,12,13) 64.2823 estimate D2E/DX2 ! ! D21 D(6,8,12,14) -114.6749 estimate D2E/DX2 ! ! D22 D(9,8,12,13) -55.8163 estimate D2E/DX2 ! ! D23 D(9,8,12,14) 125.2266 estimate D2E/DX2 ! ! D24 D(10,8,12,13) -174.2698 estimate D2E/DX2 ! ! D25 D(10,8,12,14) 6.773 estimate D2E/DX2 ! ! D26 D(8,12,14,15) 179.0972 estimate D2E/DX2 ! ! D27 D(8,12,14,16) -1.0985 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1805 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9849 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.956372 0.218799 -0.146582 2 1 0 3.872973 -0.274865 -0.407885 3 1 0 2.975178 1.293263 -0.154001 4 6 0 1.870246 -0.454129 0.169198 5 1 0 1.890195 -1.530872 0.165655 6 6 0 0.543964 0.169932 0.527420 7 1 0 0.210043 -0.197152 1.492913 8 6 0 -0.543964 -0.169932 -0.527420 9 1 0 -0.210043 0.197152 -1.492913 10 1 0 -0.649280 -1.246698 -0.602459 11 1 0 0.649280 1.246698 0.602459 12 6 0 -1.870246 0.454129 -0.169198 13 1 0 -1.890195 1.530872 -0.165655 14 6 0 -2.956372 -0.218799 0.146582 15 1 0 -3.872973 0.274865 0.407885 16 1 0 -2.975178 -1.293263 0.154001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074654 1.824697 0.000000 4 C 1.316138 2.091907 2.092537 0.000000 5 H 2.072577 2.416177 3.042221 1.076934 0.000000 6 C 2.505270 3.486394 2.763514 1.508907 2.199078 7 H 3.225412 4.127485 3.546778 2.138816 2.522565 8 C 3.542386 4.419800 3.829457 2.528726 2.873611 9 H 3.440823 4.251012 3.624883 2.741237 3.185579 10 H 3.918703 4.629589 4.448507 2.751660 2.668274 11 H 2.634447 3.705151 2.446263 2.138056 3.073363 12 C 4.832404 5.794219 4.917572 3.864030 4.265357 13 H 5.021067 6.044292 4.871186 4.265357 4.876002 14 C 5.936159 6.852046 6.128619 4.832404 5.021067 15 H 6.852046 7.808160 6.946224 5.794219 6.044292 16 H 6.128619 6.946224 6.495515 4.917572 4.871186 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 C 1.552991 2.156621 0.000000 9 H 2.156621 3.040905 1.085555 0.000000 10 H 2.169631 2.496110 1.084503 1.752296 0.000000 11 H 1.084503 1.752296 2.169631 2.496110 3.058612 12 C 2.528726 2.741237 1.508907 2.138816 2.138056 13 H 2.873611 3.185579 2.199078 2.522565 3.073363 14 C 3.542386 3.440823 2.505270 3.225412 2.634447 15 H 4.419800 4.251012 3.486394 4.127485 3.705151 16 H 3.829457 3.624883 2.763514 3.546778 2.446263 11 12 13 14 15 11 H 0.000000 12 C 2.751660 0.000000 13 H 2.668274 1.076934 0.000000 14 C 3.918703 1.316138 2.072577 0.000000 15 H 4.629589 2.091907 2.416177 1.073378 0.000000 16 H 4.448507 2.092537 3.042221 1.074654 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956372 0.218799 -0.146582 2 1 0 3.872973 -0.274865 -0.407885 3 1 0 2.975178 1.293263 -0.154001 4 6 0 1.870246 -0.454129 0.169198 5 1 0 1.890195 -1.530872 0.165655 6 6 0 0.543964 0.169932 0.527420 7 1 0 0.210043 -0.197152 1.492913 8 6 0 -0.543964 -0.169932 -0.527420 9 1 0 -0.210043 0.197152 -1.492913 10 1 0 -0.649280 -1.246698 -0.602459 11 1 0 0.649280 1.246698 0.602459 12 6 0 -1.870246 0.454129 -0.169198 13 1 0 -1.890195 1.530872 -0.165655 14 6 0 -2.956372 -0.218799 0.146582 15 1 0 -3.872973 0.274865 0.407885 16 1 0 -2.975178 -1.293263 0.154001 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052028 1.3638054 1.3465945 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0937642360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557104966 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17992 -10.17990 -10.17858 -10.17847 -10.16621 Alpha occ. eigenvalues -- -10.16621 -0.81460 -0.77661 -0.71654 -0.63462 Alpha occ. eigenvalues -- -0.56066 -0.55133 -0.48196 -0.46365 -0.44487 Alpha occ. eigenvalues -- -0.40529 -0.40445 -0.38292 -0.35184 -0.34132 Alpha occ. eigenvalues -- -0.32689 -0.26401 -0.24940 Alpha virt. eigenvalues -- 0.02319 0.03306 0.11041 0.11728 0.13205 Alpha virt. eigenvalues -- 0.15039 0.15614 0.16253 0.19148 0.19226 Alpha virt. eigenvalues -- 0.19731 0.20877 0.24111 0.29808 0.31773 Alpha virt. eigenvalues -- 0.37881 0.38373 0.50819 0.52696 0.54485 Alpha virt. eigenvalues -- 0.55119 0.57348 0.59555 0.62659 0.62793 Alpha virt. eigenvalues -- 0.66328 0.67512 0.70954 0.71516 0.73280 Alpha virt. eigenvalues -- 0.77173 0.80025 0.82147 0.86081 0.88070 Alpha virt. eigenvalues -- 0.91132 0.91514 0.95378 0.96591 0.97881 Alpha virt. eigenvalues -- 0.98281 1.00366 1.01678 1.03999 1.15607 Alpha virt. eigenvalues -- 1.23488 1.24683 1.37354 1.39245 1.43264 Alpha virt. eigenvalues -- 1.62233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985752 0.367116 0.377152 0.660001 -0.047351 -0.039167 2 H 0.367116 0.584148 -0.043009 -0.026514 -0.008334 0.005276 3 H 0.377152 -0.043009 0.586810 -0.040949 0.006136 -0.012797 4 C 0.660001 -0.026514 -0.040949 4.843904 0.372558 0.350147 5 H -0.047351 -0.008334 0.006136 0.372558 0.610781 -0.054054 6 C -0.039167 0.005276 -0.012797 0.350147 -0.054054 5.130924 7 H 0.001566 -0.000234 0.000213 -0.035307 -0.002632 0.367676 8 C -0.002061 -0.000118 0.000236 -0.046894 -0.001980 0.309679 9 H 0.002112 -0.000073 0.000114 0.000399 -0.000254 -0.046197 10 H 0.000081 0.000009 0.000021 -0.001755 0.003856 -0.041999 11 H -0.005622 0.000116 0.006368 -0.044617 0.005201 0.376187 12 C -0.000057 0.000003 -0.000009 0.005388 0.000041 -0.046894 13 H 0.000002 0.000000 -0.000001 0.000041 0.000004 -0.001980 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 -0.002061 15 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000118 16 H 0.000000 0.000000 0.000000 -0.000009 -0.000001 0.000236 7 8 9 10 11 12 1 C 0.001566 -0.002061 0.002112 0.000081 -0.005622 -0.000057 2 H -0.000234 -0.000118 -0.000073 0.000009 0.000116 0.000003 3 H 0.000213 0.000236 0.000114 0.000021 0.006368 -0.000009 4 C -0.035307 -0.046894 0.000399 -0.001755 -0.044617 0.005388 5 H -0.002632 -0.001980 -0.000254 0.003856 0.005201 0.000041 6 C 0.367676 0.309679 -0.046197 -0.041999 0.376187 -0.046894 7 H 0.605514 -0.046197 0.006435 -0.005065 -0.037070 0.000399 8 C -0.046197 5.130924 0.367676 0.376187 -0.041999 0.350147 9 H 0.006435 0.367676 0.605514 -0.037070 -0.005065 -0.035307 10 H -0.005065 0.376187 -0.037070 0.608152 0.005580 -0.044617 11 H -0.037070 -0.041999 -0.005065 0.005580 0.608152 -0.001755 12 C 0.000399 0.350147 -0.035307 -0.044617 -0.001755 4.843904 13 H -0.000254 -0.054054 -0.002632 0.005201 0.003856 0.372558 14 C 0.002112 -0.039167 0.001566 -0.005622 0.000081 0.660001 15 H -0.000073 0.005276 -0.000234 0.000116 0.000009 -0.026514 16 H 0.000114 -0.012797 0.000213 0.006368 0.000021 -0.040949 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.000041 -0.000057 0.000003 -0.000009 5 H 0.000004 0.000002 0.000000 -0.000001 6 C -0.001980 -0.002061 -0.000118 0.000236 7 H -0.000254 0.002112 -0.000073 0.000114 8 C -0.054054 -0.039167 0.005276 -0.012797 9 H -0.002632 0.001566 -0.000234 0.000213 10 H 0.005201 -0.005622 0.000116 0.006368 11 H 0.003856 0.000081 0.000009 0.000021 12 C 0.372558 0.660001 -0.026514 -0.040949 13 H 0.610781 -0.047351 -0.008334 0.006136 14 C -0.047351 4.985752 0.367116 0.377152 15 H -0.008334 0.367116 0.584148 -0.043009 16 H 0.006136 0.377152 -0.043009 0.586810 Mulliken charges: 1 1 C -0.299521 2 H 0.121612 3 H 0.119715 4 C -0.036339 5 H 0.116028 6 C -0.294855 7 H 0.142804 8 C -0.294855 9 H 0.142804 10 H 0.130556 11 H 0.130556 12 C -0.036339 13 H 0.116028 14 C -0.299521 15 H 0.121612 16 H 0.119715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058194 4 C 0.079689 6 C -0.021495 8 C -0.021495 12 C 0.079689 14 C -0.058194 Electronic spatial extent (au): = 908.6750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6568 YY= -35.8310 ZZ= -40.5255 XY= -0.1819 XZ= -1.1950 YZ= -0.2252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3190 YY= 2.5068 ZZ= -2.1877 XY= -0.1819 XZ= -1.1950 YZ= -0.2252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.5384 YYYY= -99.1312 ZZZZ= -86.6933 XXXY= -6.2115 XXXZ= -27.8991 YYYX= 0.9007 YYYZ= -0.2699 ZZZX= 0.0800 ZZZY= -1.0323 XXYY= -183.2585 XXZZ= -210.5628 YYZZ= -33.2316 XXYZ= 1.0756 YYXZ= -0.3239 ZZXY= -0.0990 N-N= 2.130937642360D+02 E-N=-9.691966532651D+02 KE= 2.334765744407D+02 Symmetry AG KE= 1.183178811546D+02 Symmetry AU KE= 1.151586932861D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015598484 0.007937296 -0.004400844 2 1 0.008303787 -0.003605435 -0.002447597 3 1 0.000592199 0.009448333 -0.000104641 4 6 -0.021751487 -0.002454942 0.007957293 5 1 -0.000157445 -0.010179561 -0.000098337 6 6 0.004635131 -0.008184693 -0.010279849 7 1 -0.003106594 -0.002165140 0.008086973 8 6 -0.004635131 0.008184693 0.010279849 9 1 0.003106594 0.002165140 -0.008086973 10 1 -0.000884883 -0.008696403 -0.001335877 11 1 0.000884883 0.008696403 0.001335877 12 6 0.021751487 0.002454942 -0.007957293 13 1 0.000157445 0.010179561 0.000098337 14 6 -0.015598484 -0.007937296 0.004400844 15 1 -0.008303787 0.003605435 0.002447597 16 1 -0.000592199 -0.009448333 0.000104641 ------------------------------------------------------------------- Cartesian Forces: Max 0.021751487 RMS 0.007909563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028927654 RMS 0.006198872 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27398 0.31461 0.31461 Eigenvalues --- 0.35331 0.35331 0.35456 0.35456 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62904 0.62904 RFO step: Lambda=-5.37926842D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03018365 RMS(Int)= 0.00009950 Iteration 2 RMS(Cart)= 0.00009800 RMS(Int)= 0.00001751 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001751 ClnCor: largest displacement from symmetrization is 2.33D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00934 0.00000 0.02502 0.02502 2.05341 R2 2.03080 0.00946 0.00000 0.02543 0.02543 2.05624 R3 2.48714 0.02893 0.00000 0.04560 0.04560 2.53274 R4 2.03511 0.01018 0.00000 0.02757 0.02757 2.06268 R5 2.85142 0.00158 0.00000 0.00495 0.00495 2.85637 R6 2.05140 0.00888 0.00000 0.02476 0.02476 2.07616 R7 2.93473 0.00342 0.00000 0.01226 0.01226 2.94698 R8 2.04941 0.00881 0.00000 0.02448 0.02448 2.07390 R9 2.05140 0.00888 0.00000 0.02476 0.02476 2.07616 R10 2.04941 0.00881 0.00000 0.02448 0.02448 2.07390 R11 2.85142 0.00158 0.00000 0.00495 0.00495 2.85637 R12 2.03511 0.01018 0.00000 0.02757 0.02757 2.06268 R13 2.48714 0.02893 0.00000 0.04560 0.04560 2.53274 R14 2.02839 0.00934 0.00000 0.02502 0.02502 2.05341 R15 2.03080 0.00946 0.00000 0.02543 0.02543 2.05624 A1 2.02997 -0.00081 0.00000 -0.00491 -0.00491 2.02506 A2 2.12699 0.00077 0.00000 0.00466 0.00466 2.13165 A3 2.12621 0.00004 0.00000 0.00025 0.00025 2.12647 A4 2.08877 -0.00052 0.00000 -0.00178 -0.00178 2.08699 A5 2.17835 0.00168 0.00000 0.00747 0.00747 2.18581 A6 2.01593 -0.00117 0.00000 -0.00569 -0.00569 2.01023 A7 1.91949 -0.00056 0.00000 0.00051 0.00050 1.91999 A8 1.94334 0.00347 0.00000 0.01831 0.01828 1.96162 A9 1.91953 -0.00124 0.00000 -0.00411 -0.00416 1.91536 A10 1.89085 -0.00126 0.00000 -0.00592 -0.00596 1.88489 A11 1.87976 -0.00001 0.00000 -0.00986 -0.00989 1.86987 A12 1.90955 -0.00051 0.00000 0.00012 0.00009 1.90963 A13 1.89085 -0.00126 0.00000 -0.00592 -0.00596 1.88489 A14 1.90955 -0.00051 0.00000 0.00012 0.00009 1.90963 A15 1.94334 0.00347 0.00000 0.01831 0.01828 1.96162 A16 1.87976 -0.00001 0.00000 -0.00986 -0.00989 1.86987 A17 1.91949 -0.00056 0.00000 0.00051 0.00050 1.91999 A18 1.91953 -0.00124 0.00000 -0.00411 -0.00416 1.91536 A19 2.01593 -0.00117 0.00000 -0.00569 -0.00569 2.01023 A20 2.17835 0.00168 0.00000 0.00747 0.00747 2.18581 A21 2.08877 -0.00052 0.00000 -0.00178 -0.00178 2.08699 A22 2.12699 0.00077 0.00000 0.00466 0.00466 2.13165 A23 2.12621 0.00004 0.00000 0.00025 0.00025 2.12647 A24 2.02997 -0.00081 0.00000 -0.00491 -0.00491 2.02506 D1 -0.00315 0.00005 0.00000 0.00125 0.00125 -0.00190 D2 -3.12583 0.00008 0.00000 0.00219 0.00219 -3.12364 D3 -3.14133 0.00006 0.00000 0.00138 0.00138 -3.13994 D4 0.01917 0.00008 0.00000 0.00232 0.00232 0.02149 D5 -2.18562 0.00058 0.00000 0.01617 0.01619 -2.16943 D6 2.00145 0.00029 0.00000 0.01141 0.01139 2.01284 D7 -0.11821 -0.00053 0.00000 0.00187 0.00188 -0.11633 D8 0.97418 0.00060 0.00000 0.01705 0.01706 0.99124 D9 -1.12194 0.00031 0.00000 0.01228 0.01226 -1.10968 D10 3.04158 -0.00051 0.00000 0.00275 0.00275 3.04433 D11 -1.02864 0.00063 0.00000 0.00815 0.00812 -1.02052 D12 1.01612 -0.00037 0.00000 -0.00693 -0.00696 1.00917 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09683 -0.00101 0.00000 -0.01508 -0.01508 -1.11190 D16 1.02864 -0.00063 0.00000 -0.00815 -0.00812 1.02052 D17 1.09683 0.00101 0.00000 0.01508 0.01508 1.11190 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01612 0.00037 0.00000 0.00693 0.00696 -1.00917 D20 1.12194 -0.00031 0.00000 -0.01228 -0.01226 1.10968 D21 -2.00145 -0.00029 0.00000 -0.01141 -0.01139 -2.01284 D22 -0.97418 -0.00060 0.00000 -0.01705 -0.01706 -0.99124 D23 2.18562 -0.00058 0.00000 -0.01617 -0.01619 2.16943 D24 -3.04158 0.00051 0.00000 -0.00275 -0.00275 -3.04433 D25 0.11821 0.00053 0.00000 -0.00187 -0.00188 0.11633 D26 3.12583 -0.00008 0.00000 -0.00219 -0.00219 3.12364 D27 -0.01917 -0.00008 0.00000 -0.00232 -0.00232 -0.02149 D28 0.00315 -0.00005 0.00000 -0.00125 -0.00125 0.00190 D29 3.14133 -0.00006 0.00000 -0.00138 -0.00138 3.13994 Item Value Threshold Converged? Maximum Force 0.028928 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.100053 0.001800 NO RMS Displacement 0.030173 0.001200 NO Predicted change in Energy=-2.728723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997894 0.224911 -0.146166 2 1 0 3.925919 -0.275681 -0.408694 3 1 0 3.024532 1.312692 -0.149939 4 6 0 1.885824 -0.453990 0.168012 5 1 0 1.900971 -1.545389 0.161505 6 6 0 0.554593 0.168545 0.521546 7 1 0 0.219001 -0.193747 1.502958 8 6 0 -0.554593 -0.168545 -0.521546 9 1 0 -0.219001 0.193747 -1.502958 10 1 0 -0.663628 -1.257827 -0.598961 11 1 0 0.663628 1.257827 0.598961 12 6 0 -1.885824 0.453990 -0.168012 13 1 0 -1.900971 1.545389 -0.161505 14 6 0 -2.997894 -0.224911 0.146166 15 1 0 -3.925919 0.275681 0.408694 16 1 0 -3.024532 -1.312692 0.149939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086620 0.000000 3 H 1.088113 1.844554 0.000000 4 C 1.340267 2.127527 2.125774 0.000000 5 H 2.105200 2.457173 3.086748 1.091524 0.000000 6 C 2.533522 3.525410 2.803669 1.511526 2.209057 7 H 3.258394 4.171614 3.587817 2.151303 2.540759 8 C 3.593868 4.483214 3.891310 2.551981 2.896905 9 H 3.491457 4.312556 3.688252 2.764416 3.207696 10 H 3.976214 4.697313 4.517932 2.781026 2.690384 11 H 2.659122 3.742935 2.477444 2.147044 3.095224 12 C 4.889136 5.862312 4.984906 3.893927 4.294871 13 H 5.073734 6.109832 4.931010 4.294871 4.910399 14 C 6.019740 6.946195 6.222661 4.889136 5.073734 15 H 6.946195 7.913500 7.049555 5.862312 6.109832 16 H 6.222661 7.049555 6.601040 4.984906 4.931010 6 7 8 9 10 6 C 0.000000 7 H 1.098657 0.000000 8 C 1.559477 2.167419 0.000000 9 H 2.167419 3.062276 1.098657 0.000000 10 H 2.184980 2.515823 1.097459 1.766910 0.000000 11 H 1.097459 1.766910 2.184980 2.515823 3.086282 12 C 2.551981 2.764416 1.511526 2.151303 2.147044 13 H 2.896905 3.207696 2.209057 2.540759 3.095224 14 C 3.593868 3.491457 2.533522 3.258394 2.659122 15 H 4.483214 4.312556 3.525410 4.171614 3.742935 16 H 3.891310 3.688252 2.803669 3.587817 2.477444 11 12 13 14 15 11 H 0.000000 12 C 2.781026 0.000000 13 H 2.690384 1.091524 0.000000 14 C 3.976214 1.340267 2.105200 0.000000 15 H 4.697313 2.127527 2.457173 1.086620 0.000000 16 H 4.517932 2.125774 3.086748 1.088113 1.844554 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997894 0.224911 -0.146166 2 1 0 3.925919 -0.275681 -0.408694 3 1 0 3.024532 1.312692 -0.149939 4 6 0 1.885824 -0.453990 0.168012 5 1 0 1.900971 -1.545389 0.161505 6 6 0 0.554593 0.168545 0.521546 7 1 0 0.219001 -0.193747 1.502958 8 6 0 -0.554593 -0.168545 -0.521546 9 1 0 -0.219001 0.193747 -1.502958 10 1 0 -0.663628 -1.257827 -0.598961 11 1 0 0.663628 1.257827 0.598961 12 6 0 -1.885824 0.453990 -0.168012 13 1 0 -1.900971 1.545389 -0.161505 14 6 0 -2.997894 -0.224911 0.146166 15 1 0 -3.925919 0.275681 0.408694 16 1 0 -3.024532 -1.312692 0.149939 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8105840 1.3312654 1.3134412 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8404967708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 -0.000145 -0.000307 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559604952 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001375155 -0.001218263 0.000511293 2 1 -0.000479485 -0.000194676 0.000312556 3 1 -0.000462149 -0.000176998 0.000050080 4 6 -0.000537422 0.001822588 -0.000030749 5 1 0.000740960 -0.000000503 -0.000403045 6 6 0.001410248 -0.001233535 -0.002470485 7 1 -0.000003991 0.000181773 0.000689318 8 6 -0.001410248 0.001233535 0.002470485 9 1 0.000003991 -0.000181773 -0.000689318 10 1 0.000291212 -0.000522968 -0.000276182 11 1 -0.000291212 0.000522968 0.000276182 12 6 0.000537422 -0.001822588 0.000030749 13 1 -0.000740960 0.000000503 0.000403045 14 6 0.001375155 0.001218263 -0.000511293 15 1 0.000479485 0.000194676 -0.000312556 16 1 0.000462149 0.000176998 -0.000050080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470485 RMS 0.000892775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002932506 RMS 0.000714416 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-03 DEPred=-2.73D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6115D-01 Trust test= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04078 Eigenvalues --- 0.04079 0.05389 0.05420 0.09264 0.09265 Eigenvalues --- 0.12798 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21939 0.21957 Eigenvalues --- 0.22000 0.22092 0.27513 0.31192 0.31461 Eigenvalues --- 0.34752 0.35331 0.35402 0.35456 0.36360 Eigenvalues --- 0.36367 0.36648 0.36680 0.36806 0.37126 Eigenvalues --- 0.62904 0.68084 RFO step: Lambda=-9.82456964D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05232. Iteration 1 RMS(Cart)= 0.00827787 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 2.22D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 -0.00040 -0.00131 0.00066 -0.00065 2.05276 R2 2.05624 -0.00019 -0.00133 0.00121 -0.00012 2.05612 R3 2.53274 -0.00293 -0.00239 -0.00133 -0.00372 2.52902 R4 2.06268 0.00001 -0.00144 0.00188 0.00044 2.06312 R5 2.85637 -0.00206 -0.00026 -0.00587 -0.00613 2.85024 R6 2.07616 0.00056 -0.00130 0.00315 0.00185 2.07801 R7 2.94698 -0.00149 -0.00064 -0.00433 -0.00497 2.94201 R8 2.07390 0.00051 -0.00128 0.00300 0.00172 2.07561 R9 2.07616 0.00056 -0.00130 0.00315 0.00185 2.07801 R10 2.07390 0.00051 -0.00128 0.00300 0.00172 2.07561 R11 2.85637 -0.00206 -0.00026 -0.00587 -0.00613 2.85024 R12 2.06268 0.00001 -0.00144 0.00188 0.00044 2.06312 R13 2.53274 -0.00293 -0.00239 -0.00133 -0.00372 2.52902 R14 2.05341 -0.00040 -0.00131 0.00066 -0.00065 2.05276 R15 2.05624 -0.00019 -0.00133 0.00121 -0.00012 2.05612 A1 2.02506 0.00060 0.00026 0.00324 0.00350 2.02856 A2 2.13165 -0.00027 -0.00024 -0.00130 -0.00154 2.13011 A3 2.12647 -0.00033 -0.00001 -0.00195 -0.00196 2.12450 A4 2.08699 -0.00065 0.00009 -0.00426 -0.00417 2.08282 A5 2.18581 -0.00039 -0.00039 -0.00119 -0.00158 2.18423 A6 2.01023 0.00104 0.00030 0.00551 0.00580 2.01603 A7 1.91999 -0.00009 -0.00003 -0.00073 -0.00076 1.91923 A8 1.96162 -0.00005 -0.00096 0.00173 0.00078 1.96239 A9 1.91536 0.00025 0.00022 0.00249 0.00271 1.91807 A10 1.88489 0.00018 0.00031 0.00048 0.00079 1.88568 A11 1.86987 -0.00023 0.00052 -0.00417 -0.00365 1.86622 A12 1.90963 -0.00008 0.00000 -0.00013 -0.00014 1.90950 A13 1.88489 0.00018 0.00031 0.00048 0.00079 1.88568 A14 1.90963 -0.00008 0.00000 -0.00013 -0.00014 1.90950 A15 1.96162 -0.00005 -0.00096 0.00173 0.00078 1.96239 A16 1.86987 -0.00023 0.00052 -0.00417 -0.00365 1.86622 A17 1.91999 -0.00009 -0.00003 -0.00073 -0.00076 1.91923 A18 1.91536 0.00025 0.00022 0.00249 0.00271 1.91807 A19 2.01023 0.00104 0.00030 0.00551 0.00580 2.01603 A20 2.18581 -0.00039 -0.00039 -0.00119 -0.00158 2.18423 A21 2.08699 -0.00065 0.00009 -0.00426 -0.00417 2.08282 A22 2.13165 -0.00027 -0.00024 -0.00130 -0.00154 2.13011 A23 2.12647 -0.00033 -0.00001 -0.00195 -0.00196 2.12450 A24 2.02506 0.00060 0.00026 0.00324 0.00350 2.02856 D1 -0.00190 -0.00011 -0.00007 -0.00229 -0.00236 -0.00426 D2 -3.12364 -0.00019 -0.00011 -0.00634 -0.00645 -3.13010 D3 -3.13994 -0.00002 -0.00007 0.00015 0.00007 -3.13988 D4 0.02149 -0.00011 -0.00012 -0.00391 -0.00402 0.01747 D5 -2.16943 0.00024 -0.00085 0.01877 0.01793 -2.15150 D6 2.01284 0.00011 -0.00060 0.01752 0.01693 2.02978 D7 -0.11633 0.00006 -0.00010 0.01474 0.01465 -0.10168 D8 0.99124 0.00018 -0.00089 0.01497 0.01407 1.00531 D9 -1.10968 0.00005 -0.00064 0.01372 0.01308 -1.09660 D10 3.04433 0.00000 -0.00014 0.01094 0.01079 3.05512 D11 -1.02052 -0.00002 -0.00042 0.00051 0.00009 -1.02044 D12 1.00917 -0.00023 0.00036 -0.00425 -0.00389 1.00528 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11190 -0.00022 0.00079 -0.00476 -0.00397 -1.11587 D16 1.02052 0.00002 0.00042 -0.00051 -0.00009 1.02044 D17 1.11190 0.00022 -0.00079 0.00476 0.00397 1.11587 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00917 0.00023 -0.00036 0.00425 0.00389 -1.00528 D20 1.10968 -0.00005 0.00064 -0.01372 -0.01308 1.09660 D21 -2.01284 -0.00011 0.00060 -0.01752 -0.01693 -2.02978 D22 -0.99124 -0.00018 0.00089 -0.01497 -0.01407 -1.00531 D23 2.16943 -0.00024 0.00085 -0.01877 -0.01793 2.15150 D24 -3.04433 0.00000 0.00014 -0.01094 -0.01079 -3.05512 D25 0.11633 -0.00006 0.00010 -0.01474 -0.01465 0.10168 D26 3.12364 0.00019 0.00011 0.00634 0.00645 3.13010 D27 -0.02149 0.00011 0.00012 0.00391 0.00402 -0.01747 D28 0.00190 0.00011 0.00007 0.00229 0.00236 0.00426 D29 3.13994 0.00002 0.00007 -0.00015 -0.00007 3.13988 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.024416 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-5.867375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996087 0.224509 -0.143685 2 1 0 3.923836 -0.277847 -0.402361 3 1 0 3.022742 1.312231 -0.141186 4 6 0 1.883030 -0.452867 0.161787 5 1 0 1.900540 -1.544401 0.148584 6 6 0 0.556570 0.171271 0.516565 7 1 0 0.226362 -0.184152 1.503397 8 6 0 -0.556570 -0.171271 -0.516565 9 1 0 -0.226362 0.184152 -1.503397 10 1 0 -0.664096 -1.261958 -0.589029 11 1 0 0.664096 1.261958 0.589029 12 6 0 -1.883030 0.452867 -0.161787 13 1 0 -1.900540 1.544401 -0.148584 14 6 0 -2.996087 -0.224509 0.143685 15 1 0 -3.923836 0.277847 0.402361 16 1 0 -3.022742 -1.312231 0.141186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086274 0.000000 3 H 1.088051 1.846221 0.000000 4 C 1.338300 2.124567 2.122806 0.000000 5 H 2.101116 2.449781 3.082799 1.091754 0.000000 6 C 2.527847 3.519178 2.795787 1.508281 2.210247 7 H 3.248271 4.160771 3.572612 2.148645 2.547286 8 C 3.594031 4.483129 3.892706 2.547765 2.892282 9 H 3.497803 4.318549 3.699304 2.761914 3.200101 10 H 3.975532 4.696003 4.518825 2.776006 2.683506 11 H 2.655439 3.738951 2.469605 2.146849 3.098134 12 C 4.884492 5.857604 4.980515 3.886936 4.289617 13 H 5.071400 6.108056 4.928758 4.289617 4.906853 14 C 6.015842 6.941639 6.218442 4.884492 5.071400 15 H 6.941639 7.908371 7.044170 5.857604 6.108056 16 H 6.218442 7.044170 6.596620 4.980515 4.928758 6 7 8 9 10 6 C 0.000000 7 H 1.099637 0.000000 8 C 1.556847 2.166424 0.000000 9 H 2.166424 3.062910 1.099637 0.000000 10 H 2.183233 2.516511 1.098367 1.766044 0.000000 11 H 1.098367 1.766044 2.183233 2.516511 3.085784 12 C 2.547765 2.761914 1.508281 2.148645 2.146849 13 H 2.892282 3.200101 2.210247 2.547286 3.098134 14 C 3.594031 3.497803 2.527847 3.248271 2.655439 15 H 4.483129 4.318549 3.519178 4.160771 3.738951 16 H 3.892706 3.699304 2.795787 3.572612 2.469605 11 12 13 14 15 11 H 0.000000 12 C 2.776006 0.000000 13 H 2.683506 1.091754 0.000000 14 C 3.975532 1.338300 2.101116 0.000000 15 H 4.696003 2.124567 2.449781 1.086274 0.000000 16 H 4.518825 2.122806 3.082799 1.088051 1.846221 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996087 0.224509 -0.143685 2 1 0 3.923836 -0.277847 -0.402361 3 1 0 3.022742 1.312231 -0.141186 4 6 0 1.883030 -0.452867 0.161787 5 1 0 1.900540 -1.544401 0.148584 6 6 0 0.556570 0.171271 0.516565 7 1 0 0.226362 -0.184152 1.503397 8 6 0 -0.556570 -0.171271 -0.516565 9 1 0 -0.226362 0.184152 -1.503397 10 1 0 -0.664096 -1.261958 -0.589029 11 1 0 0.664096 1.261958 0.589029 12 6 0 -1.883030 0.452867 -0.161787 13 1 0 -1.900540 1.544401 -0.148584 14 6 0 -2.996087 -0.224509 0.143685 15 1 0 -3.923836 0.277847 0.402361 16 1 0 -3.022742 -1.312231 0.141186 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9267967 1.3338474 1.3152215 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0800425462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 -0.000179 -0.000027 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559677425 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000272928 -0.000082038 0.000137326 2 1 -0.000184200 0.000023557 0.000059046 3 1 -0.000093275 -0.000151913 -0.000037395 4 6 -0.000338963 0.000369445 0.000217845 5 1 0.000105644 0.000115480 -0.000195855 6 6 0.000341488 -0.000586032 -0.000915214 7 1 -0.000006021 0.000191179 0.000224813 8 6 -0.000341488 0.000586032 0.000915214 9 1 0.000006021 -0.000191179 -0.000224813 10 1 0.000022643 0.000013804 -0.000080582 11 1 -0.000022643 -0.000013804 0.000080582 12 6 0.000338963 -0.000369445 -0.000217845 13 1 -0.000105644 -0.000115480 0.000195855 14 6 -0.000272928 0.000082038 -0.000137326 15 1 0.000184200 -0.000023557 -0.000059046 16 1 0.000093275 0.000151913 0.000037395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915214 RMS 0.000283204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365372 RMS 0.000136918 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.25D-05 DEPred=-5.87D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 6.0738D-01 1.6798D-01 Trust test= 1.24D+00 RLast= 5.60D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00500 0.00648 0.01711 0.01714 Eigenvalues --- 0.03161 0.03198 0.03198 0.03222 0.04065 Eigenvalues --- 0.04082 0.05106 0.05415 0.09266 0.09277 Eigenvalues --- 0.12808 0.12910 0.15451 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21801 0.21950 Eigenvalues --- 0.22000 0.22649 0.27518 0.31184 0.31461 Eigenvalues --- 0.34886 0.35331 0.35456 0.35517 0.36367 Eigenvalues --- 0.36378 0.36648 0.36672 0.36806 0.36834 Eigenvalues --- 0.62904 0.69800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.50580462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34216 -0.34216 Iteration 1 RMS(Cart)= 0.01076030 RMS(Int)= 0.00004143 Iteration 2 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R2 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R3 2.52902 -0.00015 -0.00127 0.00066 -0.00061 2.52841 R4 2.06312 -0.00011 0.00015 -0.00029 -0.00014 2.06297 R5 2.85024 -0.00037 -0.00210 -0.00050 -0.00260 2.84764 R6 2.07801 0.00014 0.00063 0.00041 0.00104 2.07905 R7 2.94201 -0.00026 -0.00170 -0.00036 -0.00206 2.93995 R8 2.07561 -0.00001 0.00059 -0.00016 0.00043 2.07604 R9 2.07801 0.00014 0.00063 0.00041 0.00104 2.07905 R10 2.07561 -0.00001 0.00059 -0.00016 0.00043 2.07604 R11 2.85024 -0.00037 -0.00210 -0.00050 -0.00260 2.84764 R12 2.06312 -0.00011 0.00015 -0.00029 -0.00014 2.06297 R13 2.52902 -0.00015 -0.00127 0.00066 -0.00061 2.52841 R14 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R15 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 A1 2.02856 0.00010 0.00120 0.00022 0.00141 2.02997 A2 2.13011 -0.00004 -0.00053 -0.00005 -0.00058 2.12953 A3 2.12450 -0.00006 -0.00067 -0.00015 -0.00083 2.12368 A4 2.08282 -0.00023 -0.00143 -0.00112 -0.00254 2.08028 A5 2.18423 0.00015 -0.00054 0.00124 0.00070 2.18493 A6 2.01603 0.00009 0.00199 -0.00013 0.00186 2.01789 A7 1.91923 -0.00007 -0.00026 0.00032 0.00006 1.91929 A8 1.96239 0.00034 0.00027 0.00280 0.00307 1.96546 A9 1.91807 -0.00013 0.00093 -0.00117 -0.00024 1.91783 A10 1.88568 -0.00007 0.00027 -0.00016 0.00011 1.88579 A11 1.86622 -0.00006 -0.00125 -0.00224 -0.00348 1.86274 A12 1.90950 -0.00004 -0.00005 0.00020 0.00015 1.90965 A13 1.88568 -0.00007 0.00027 -0.00016 0.00011 1.88579 A14 1.90950 -0.00004 -0.00005 0.00020 0.00015 1.90965 A15 1.96239 0.00034 0.00027 0.00280 0.00307 1.96546 A16 1.86622 -0.00006 -0.00125 -0.00224 -0.00348 1.86274 A17 1.91923 -0.00007 -0.00026 0.00032 0.00006 1.91929 A18 1.91807 -0.00013 0.00093 -0.00117 -0.00024 1.91783 A19 2.01603 0.00009 0.00199 -0.00013 0.00186 2.01789 A20 2.18423 0.00015 -0.00054 0.00124 0.00070 2.18493 A21 2.08282 -0.00023 -0.00143 -0.00112 -0.00254 2.08028 A22 2.13011 -0.00004 -0.00053 -0.00005 -0.00058 2.12953 A23 2.12450 -0.00006 -0.00067 -0.00015 -0.00083 2.12368 A24 2.02856 0.00010 0.00120 0.00022 0.00141 2.02997 D1 -0.00426 0.00000 -0.00081 0.00029 -0.00052 -0.00477 D2 -3.13010 -0.00001 -0.00221 0.00063 -0.00157 -3.13167 D3 -3.13988 -0.00005 0.00002 -0.00203 -0.00201 3.14130 D4 0.01747 -0.00005 -0.00138 -0.00169 -0.00306 0.01441 D5 -2.15150 0.00018 0.00613 0.01622 0.02236 -2.12914 D6 2.02978 0.00009 0.00579 0.01434 0.02014 2.04991 D7 -0.10168 -0.00001 0.00501 0.01299 0.01800 -0.08368 D8 1.00531 0.00018 0.00481 0.01656 0.02137 1.02668 D9 -1.09660 0.00009 0.00447 0.01468 0.01915 -1.07745 D10 3.05512 -0.00001 0.00369 0.01332 0.01701 3.07214 D11 -1.02044 0.00009 0.00003 0.00207 0.00210 -1.01833 D12 1.00528 -0.00005 -0.00133 -0.00056 -0.00189 1.00339 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11587 -0.00013 -0.00136 -0.00263 -0.00399 -1.11987 D16 1.02044 -0.00009 -0.00003 -0.00207 -0.00210 1.01833 D17 1.11587 0.00013 0.00136 0.00263 0.00399 1.11987 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00528 0.00005 0.00133 0.00056 0.00189 -1.00339 D20 1.09660 -0.00009 -0.00447 -0.01468 -0.01915 1.07745 D21 -2.02978 -0.00009 -0.00579 -0.01434 -0.02014 -2.04991 D22 -1.00531 -0.00018 -0.00481 -0.01656 -0.02137 -1.02668 D23 2.15150 -0.00018 -0.00613 -0.01622 -0.02236 2.12914 D24 -3.05512 0.00001 -0.00369 -0.01332 -0.01701 -3.07214 D25 0.10168 0.00001 -0.00501 -0.01299 -0.01800 0.08368 D26 3.13010 0.00001 0.00221 -0.00063 0.00157 3.13167 D27 -0.01747 0.00005 0.00138 0.00169 0.00306 -0.01441 D28 0.00426 0.00000 0.00081 -0.00029 0.00052 0.00477 D29 3.13988 0.00005 -0.00002 0.00203 0.00201 -3.14130 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.030073 0.001800 NO RMS Displacement 0.010755 0.001200 NO Predicted change in Energy=-1.587535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001048 0.224962 -0.139349 2 1 0 3.927441 -0.279406 -0.397620 3 1 0 3.030705 1.312345 -0.129228 4 6 0 1.884233 -0.450242 0.155626 5 1 0 1.900082 -1.541564 0.132670 6 6 0 0.559893 0.174769 0.510950 7 1 0 0.235489 -0.171173 1.503673 8 6 0 -0.559893 -0.174769 -0.510950 9 1 0 -0.235489 0.171173 -1.503673 10 1 0 -0.667258 -1.266170 -0.575946 11 1 0 0.667258 1.266170 0.575946 12 6 0 -1.884233 0.450242 -0.155626 13 1 0 -1.900082 1.541564 -0.132670 14 6 0 -3.001048 -0.224962 0.139349 15 1 0 -3.927441 0.279406 0.397620 16 1 0 -3.030705 -1.312345 0.129228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.087834 1.846576 0.000000 4 C 1.337979 2.123668 2.121852 0.000000 5 H 2.099222 2.446310 3.080859 1.091678 0.000000 6 C 2.526786 3.517407 2.794426 1.506907 2.210204 7 H 3.241105 4.154171 3.560958 2.147898 2.555091 8 C 3.602523 4.489984 3.905075 2.548325 2.886841 9 H 3.512755 4.330862 3.722821 2.762726 3.189318 10 H 3.983787 4.702846 4.530256 2.776876 2.677539 11 H 2.653740 3.737035 2.466837 2.145639 3.098341 12 C 4.890499 5.862295 4.990043 3.887041 4.286193 13 H 5.074895 6.111150 4.936113 4.286193 4.900748 14 C 6.025385 6.949479 6.230368 4.890499 5.074895 15 H 6.949479 7.914787 7.054100 5.862295 6.111150 16 H 6.230368 7.054100 6.610332 4.990043 4.936113 6 7 8 9 10 6 C 0.000000 7 H 1.100188 0.000000 8 C 1.555756 2.165953 0.000000 9 H 2.165953 3.063194 1.100188 0.000000 10 H 2.182555 2.517695 1.098593 1.764385 0.000000 11 H 1.098593 1.764385 2.182555 2.517695 3.085536 12 C 2.548325 2.762726 1.506907 2.147898 2.145639 13 H 2.886841 3.189318 2.210204 2.555091 3.098341 14 C 3.602523 3.512755 2.526786 3.241105 2.653740 15 H 4.489984 4.330862 3.517407 4.154171 3.737035 16 H 3.905075 3.722821 2.794426 3.560958 2.466837 11 12 13 14 15 11 H 0.000000 12 C 2.776876 0.000000 13 H 2.677539 1.091678 0.000000 14 C 3.983787 1.337979 2.099222 0.000000 15 H 4.702846 2.123668 2.446310 1.085954 0.000000 16 H 4.530256 2.121852 3.080859 1.087834 1.846576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001048 0.224962 -0.139349 2 1 0 3.927441 -0.279406 -0.397620 3 1 0 3.030705 1.312345 -0.129228 4 6 0 1.884233 -0.450242 0.155626 5 1 0 1.900082 -1.541564 0.132670 6 6 0 0.559893 0.174769 0.510950 7 1 0 0.235489 -0.171173 1.503673 8 6 0 -0.559893 -0.174769 -0.510950 9 1 0 -0.235489 0.171173 -1.503673 10 1 0 -0.667258 -1.266170 -0.575946 11 1 0 0.667258 1.266170 0.575946 12 6 0 -1.884233 0.450242 -0.155626 13 1 0 -1.900082 1.541564 -0.132670 14 6 0 -3.001048 -0.224962 0.139349 15 1 0 -3.927441 0.279406 0.397620 16 1 0 -3.030705 -1.312345 0.129228 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0752144 1.3310029 1.3116177 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0765908020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 -0.000067 -0.000157 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559697435 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000226900 0.000196051 0.000016406 2 1 0.000030724 0.000024969 0.000024250 3 1 0.000063314 -0.000007280 -0.000031633 4 6 0.000010548 -0.000226360 -0.000074311 5 1 -0.000121060 0.000009748 -0.000031332 6 6 -0.000336150 0.000089940 0.000090682 7 1 0.000052363 0.000026042 -0.000009721 8 6 0.000336150 -0.000089940 -0.000090682 9 1 -0.000052363 -0.000026042 0.000009721 10 1 -0.000030836 0.000053287 0.000059210 11 1 0.000030836 -0.000053287 -0.000059210 12 6 -0.000010548 0.000226360 0.000074311 13 1 0.000121060 -0.000009748 0.000031332 14 6 -0.000226900 -0.000196051 -0.000016406 15 1 -0.000030724 -0.000024969 -0.000024250 16 1 -0.000063314 0.000007280 0.000031633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336150 RMS 0.000113675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373880 RMS 0.000086257 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 1 2 3 4 DE= -2.00D-05 DEPred=-1.59D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 6.0738D-01 2.0908D-01 Trust test= 1.26D+00 RLast= 6.97D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00299 0.00648 0.01708 0.01710 Eigenvalues --- 0.03145 0.03198 0.03198 0.03231 0.04039 Eigenvalues --- 0.04060 0.05406 0.05435 0.09272 0.09311 Eigenvalues --- 0.12832 0.12931 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17067 0.21946 0.22000 Eigenvalues --- 0.22031 0.22451 0.27383 0.31461 0.33449 Eigenvalues --- 0.35248 0.35331 0.35456 0.35927 0.36367 Eigenvalues --- 0.36508 0.36648 0.36776 0.36806 0.37791 Eigenvalues --- 0.62904 0.71808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.10570540D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46088 -0.54786 0.08698 Iteration 1 RMS(Cart)= 0.00845205 RMS(Int)= 0.00002377 Iteration 2 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R2 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R3 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R4 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R5 2.84764 0.00021 -0.00066 0.00043 -0.00023 2.84741 R6 2.07905 -0.00003 0.00032 0.00000 0.00032 2.07938 R7 2.93995 -0.00007 -0.00052 -0.00076 -0.00128 2.93868 R8 2.07604 -0.00005 0.00005 0.00007 0.00012 2.07616 R9 2.07905 -0.00003 0.00032 0.00000 0.00032 2.07938 R10 2.07604 -0.00005 0.00005 0.00007 0.00012 2.07616 R11 2.84764 0.00021 -0.00066 0.00043 -0.00023 2.84741 R12 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R13 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R14 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R15 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 A1 2.02997 -0.00007 0.00035 -0.00032 0.00003 2.03000 A2 2.12953 0.00000 -0.00013 -0.00016 -0.00029 2.12923 A3 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A4 2.08028 0.00008 -0.00081 0.00065 -0.00017 2.08011 A5 2.18493 0.00007 0.00046 -0.00005 0.00041 2.18534 A6 2.01789 -0.00015 0.00035 -0.00056 -0.00021 2.01768 A7 1.91929 -0.00002 0.00009 -0.00046 -0.00036 1.91893 A8 1.96546 0.00001 0.00135 -0.00071 0.00063 1.96609 A9 1.91783 -0.00004 -0.00035 0.00011 -0.00024 1.91759 A10 1.88579 0.00001 -0.00002 0.00030 0.00028 1.88607 A11 1.86274 0.00001 -0.00129 0.00057 -0.00072 1.86202 A12 1.90965 0.00002 0.00008 0.00027 0.00035 1.91000 A13 1.88579 0.00001 -0.00002 0.00030 0.00028 1.88607 A14 1.90965 0.00002 0.00008 0.00027 0.00035 1.91000 A15 1.96546 0.00001 0.00135 -0.00071 0.00063 1.96609 A16 1.86274 0.00001 -0.00129 0.00057 -0.00072 1.86202 A17 1.91929 -0.00002 0.00009 -0.00046 -0.00036 1.91893 A18 1.91783 -0.00004 -0.00035 0.00011 -0.00024 1.91759 A19 2.01789 -0.00015 0.00035 -0.00056 -0.00021 2.01768 A20 2.18493 0.00007 0.00046 -0.00005 0.00041 2.18534 A21 2.08028 0.00008 -0.00081 0.00065 -0.00017 2.08011 A22 2.12953 0.00000 -0.00013 -0.00016 -0.00029 2.12923 A23 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A24 2.02997 -0.00007 0.00035 -0.00032 0.00003 2.03000 D1 -0.00477 -0.00002 -0.00003 -0.00053 -0.00056 -0.00533 D2 -3.13167 -0.00004 -0.00016 -0.00312 -0.00328 -3.13495 D3 3.14130 0.00000 -0.00093 0.00112 0.00019 3.14149 D4 0.01441 -0.00002 -0.00106 -0.00147 -0.00253 0.01187 D5 -2.12914 0.00006 0.00874 0.00813 0.01687 -2.11227 D6 2.04991 0.00006 0.00781 0.00854 0.01635 2.06626 D7 -0.08368 0.00005 0.00702 0.00861 0.01563 -0.06805 D8 1.02668 0.00004 0.00863 0.00561 0.01423 1.04091 D9 -1.07745 0.00004 0.00769 0.00602 0.01371 -1.06374 D10 3.07214 0.00002 0.00690 0.00609 0.01299 3.08513 D11 -1.01833 -0.00001 0.00096 -0.00082 0.00014 -1.01819 D12 1.00339 0.00002 -0.00053 0.00016 -0.00038 1.00301 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11987 0.00003 -0.00150 0.00098 -0.00052 -1.12039 D16 1.01833 0.00001 -0.00096 0.00082 -0.00014 1.01819 D17 1.11987 -0.00003 0.00150 -0.00098 0.00052 1.12039 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00339 -0.00002 0.00053 -0.00016 0.00038 -1.00301 D20 1.07745 -0.00004 -0.00769 -0.00602 -0.01371 1.06374 D21 -2.04991 -0.00006 -0.00781 -0.00854 -0.01635 -2.06626 D22 -1.02668 -0.00004 -0.00863 -0.00561 -0.01423 -1.04091 D23 2.12914 -0.00006 -0.00874 -0.00813 -0.01687 2.11227 D24 -3.07214 -0.00002 -0.00690 -0.00609 -0.01299 -3.08513 D25 0.08368 -0.00005 -0.00702 -0.00861 -0.01563 0.06805 D26 3.13167 0.00004 0.00016 0.00312 0.00328 3.13495 D27 -0.01441 0.00002 0.00106 0.00147 0.00253 -0.01187 D28 0.00477 0.00002 0.00003 0.00053 0.00056 0.00533 D29 -3.14130 0.00000 0.00093 -0.00112 -0.00019 -3.14149 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.022472 0.001800 NO RMS Displacement 0.008449 0.001200 NO Predicted change in Energy=-4.269911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005282 0.225573 -0.136630 2 1 0 3.931173 -0.280267 -0.393615 3 1 0 3.038372 1.312751 -0.119988 4 6 0 1.885182 -0.448165 0.150049 5 1 0 1.898134 -1.539399 0.120779 6 6 0 0.561970 0.177996 0.507026 7 1 0 0.242537 -0.161895 1.503633 8 6 0 -0.561970 -0.177996 -0.507026 9 1 0 -0.242537 0.161895 -1.503633 10 1 0 -0.669195 -1.269845 -0.565481 11 1 0 0.669195 1.269845 0.565481 12 6 0 -1.885182 0.448165 -0.150049 13 1 0 -1.898134 1.539399 -0.120779 14 6 0 -3.005282 -0.225573 0.136630 15 1 0 -3.931173 0.280267 0.393615 16 1 0 -3.038372 -1.312751 0.119988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085905 0.000000 3 H 1.087809 1.846530 0.000000 4 C 1.338181 2.123638 2.122166 0.000000 5 H 2.099323 2.446071 3.081050 1.091703 0.000000 6 C 2.527118 3.517483 2.795242 1.506785 2.209970 7 H 3.236256 4.149650 3.553508 2.147655 2.559454 8 C 3.609065 4.495738 3.915940 2.548194 2.880915 9 H 3.524355 4.341371 3.742099 2.762975 3.180501 10 H 3.990234 4.708735 4.540299 2.777046 2.671102 11 H 2.653445 3.736739 2.466720 2.145406 3.098372 12 C 4.895546 5.866850 4.998980 3.887045 4.282201 13 H 5.076404 6.112810 4.941706 4.282201 4.893772 14 C 6.033662 6.956907 6.241637 4.895546 5.076404 15 H 6.956907 7.921516 7.064302 5.866850 6.112810 16 H 6.241637 7.064302 6.624021 4.998980 4.941706 6 7 8 9 10 6 C 0.000000 7 H 1.100359 0.000000 8 C 1.555080 2.165696 0.000000 9 H 2.165696 3.063297 1.100359 0.000000 10 H 2.182266 2.517944 1.098657 1.764099 0.000000 11 H 1.098657 1.764099 2.182266 2.517944 3.085513 12 C 2.548194 2.762975 1.506785 2.147655 2.145406 13 H 2.880915 3.180501 2.209970 2.559454 3.098372 14 C 3.609065 3.524355 2.527118 3.236256 2.653445 15 H 4.495738 4.341371 3.517483 4.149650 3.736739 16 H 3.915940 3.742099 2.795242 3.553508 2.466720 11 12 13 14 15 11 H 0.000000 12 C 2.777046 0.000000 13 H 2.671102 1.091703 0.000000 14 C 3.990234 1.338181 2.099323 0.000000 15 H 4.708735 2.123638 2.446071 1.085905 0.000000 16 H 4.540299 2.122166 3.081050 1.087809 1.846530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005282 0.225573 -0.136630 2 1 0 3.931173 -0.280267 -0.393615 3 1 0 3.038372 1.312751 -0.119988 4 6 0 1.885182 -0.448165 0.150049 5 1 0 1.898134 -1.539399 0.120779 6 6 0 0.561970 0.177996 0.507026 7 1 0 0.242537 -0.161895 1.503633 8 6 0 -0.561970 -0.177996 -0.507026 9 1 0 -0.242537 0.161895 -1.503633 10 1 0 -0.669195 -1.269845 -0.565481 11 1 0 0.669195 1.269845 0.565481 12 6 0 -1.885182 0.448165 -0.150049 13 1 0 -1.898134 1.539399 -0.120779 14 6 0 -3.005282 -0.225573 0.136630 15 1 0 -3.931173 0.280267 0.393615 16 1 0 -3.038372 -1.312751 0.119988 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1802542 1.3285769 1.3085432 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0327504969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000117 -0.000147 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559703238 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000009500 0.000062294 0.000068290 2 1 0.000049097 0.000017095 -0.000033400 3 1 0.000043217 0.000000462 -0.000029992 4 6 0.000282300 -0.000158721 -0.000040887 5 1 -0.000106620 0.000013922 -0.000012614 6 6 -0.000306326 0.000204700 0.000236168 7 1 0.000061739 -0.000016220 -0.000061990 8 6 0.000306326 -0.000204700 -0.000236168 9 1 -0.000061739 0.000016220 0.000061990 10 1 -0.000028095 0.000069397 0.000060448 11 1 0.000028095 -0.000069397 -0.000060448 12 6 -0.000282300 0.000158721 0.000040887 13 1 0.000106620 -0.000013922 0.000012614 14 6 0.000009500 -0.000062294 -0.000068290 15 1 -0.000049097 -0.000017095 0.000033400 16 1 -0.000043217 -0.000000462 0.000029992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306326 RMS 0.000119406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265328 RMS 0.000062835 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 1 2 3 4 5 DE= -5.80D-06 DEPred=-4.27D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 6.0738D-01 1.5740D-01 Trust test= 1.36D+00 RLast= 5.25D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00648 0.01708 0.01759 Eigenvalues --- 0.03147 0.03198 0.03198 0.03308 0.04034 Eigenvalues --- 0.04054 0.05403 0.05609 0.09244 0.09320 Eigenvalues --- 0.12836 0.12964 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16796 0.21945 0.22000 Eigenvalues --- 0.22027 0.22775 0.27632 0.31461 0.33731 Eigenvalues --- 0.35331 0.35361 0.35456 0.36127 0.36367 Eigenvalues --- 0.36565 0.36648 0.36806 0.36998 0.37781 Eigenvalues --- 0.62904 0.68472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33025741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42139 -0.41235 -0.09329 0.08425 Iteration 1 RMS(Cart)= 0.00387348 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 6.90D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R2 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R3 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R4 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R5 2.84741 0.00027 0.00040 0.00040 0.00080 2.84821 R6 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R7 2.93868 0.00009 -0.00014 0.00006 -0.00008 2.93860 R8 2.07616 -0.00007 -0.00009 -0.00007 -0.00016 2.07600 R9 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R10 2.07616 -0.00007 -0.00009 -0.00007 -0.00016 2.07600 R11 2.84741 0.00027 0.00040 0.00040 0.00080 2.84821 R12 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R13 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R14 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R15 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 A1 2.03000 -0.00006 -0.00027 -0.00007 -0.00034 2.02966 A2 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A3 2.12394 0.00004 0.00027 0.00002 0.00029 2.12423 A4 2.08011 0.00009 0.00026 0.00029 0.00054 2.08066 A5 2.18534 0.00003 0.00031 -0.00015 0.00017 2.18551 A6 2.01768 -0.00012 -0.00056 -0.00015 -0.00071 2.01696 A7 1.91893 -0.00003 -0.00009 -0.00052 -0.00061 1.91832 A8 1.96609 0.00000 0.00023 -0.00023 0.00000 1.96609 A9 1.91759 -0.00002 -0.00033 0.00005 -0.00028 1.91731 A10 1.88607 0.00002 0.00005 0.00028 0.00033 1.88640 A11 1.86202 0.00003 -0.00003 0.00042 0.00039 1.86240 A12 1.91000 0.00001 0.00016 0.00005 0.00021 1.91021 A13 1.88607 0.00002 0.00005 0.00028 0.00033 1.88640 A14 1.91000 0.00001 0.00016 0.00005 0.00021 1.91021 A15 1.96609 0.00000 0.00023 -0.00023 0.00000 1.96609 A16 1.86202 0.00003 -0.00003 0.00042 0.00039 1.86240 A17 1.91893 -0.00003 -0.00009 -0.00052 -0.00061 1.91832 A18 1.91759 -0.00002 -0.00033 0.00005 -0.00028 1.91731 A19 2.01768 -0.00012 -0.00056 -0.00015 -0.00071 2.01696 A20 2.18534 0.00003 0.00031 -0.00015 0.00017 2.18551 A21 2.08011 0.00009 0.00026 0.00029 0.00054 2.08066 A22 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A23 2.12394 0.00004 0.00027 0.00002 0.00029 2.12423 A24 2.03000 -0.00006 -0.00027 -0.00007 -0.00034 2.02966 D1 -0.00533 0.00001 -0.00004 0.00009 0.00005 -0.00529 D2 -3.13495 0.00002 -0.00085 0.00113 0.00027 -3.13468 D3 3.14149 -0.00002 0.00006 -0.00114 -0.00108 3.14041 D4 0.01187 -0.00001 -0.00076 -0.00010 -0.00086 0.01102 D5 -2.11227 0.00001 0.00580 0.00124 0.00704 -2.10523 D6 2.06626 0.00001 0.00564 0.00140 0.00705 2.07330 D7 -0.06805 0.00001 0.00552 0.00147 0.00698 -0.06107 D8 1.04091 0.00002 0.00501 0.00224 0.00725 1.04816 D9 -1.06374 0.00002 0.00485 0.00241 0.00726 -1.05648 D10 3.08513 0.00002 0.00472 0.00247 0.00719 3.09233 D11 -1.01819 -0.00003 0.00007 -0.00061 -0.00054 -1.01874 D12 1.00301 0.00002 0.00015 0.00006 0.00021 1.00322 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12039 0.00005 0.00008 0.00067 0.00075 -1.11964 D16 1.01819 0.00003 -0.00007 0.00061 0.00054 1.01874 D17 1.12039 -0.00005 -0.00008 -0.00067 -0.00075 1.11964 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00301 -0.00002 -0.00015 -0.00006 -0.00021 -1.00322 D20 1.06374 -0.00002 -0.00485 -0.00241 -0.00726 1.05648 D21 -2.06626 -0.00001 -0.00564 -0.00140 -0.00705 -2.07330 D22 -1.04091 -0.00002 -0.00501 -0.00224 -0.00725 -1.04816 D23 2.11227 -0.00001 -0.00580 -0.00124 -0.00704 2.10523 D24 -3.08513 -0.00002 -0.00472 -0.00247 -0.00719 -3.09233 D25 0.06805 -0.00001 -0.00552 -0.00147 -0.00698 0.06107 D26 3.13495 -0.00002 0.00085 -0.00113 -0.00027 3.13468 D27 -0.01187 0.00001 0.00076 0.00010 0.00086 -0.01102 D28 0.00533 -0.00001 0.00004 -0.00009 -0.00005 0.00529 D29 -3.14149 0.00002 -0.00006 0.00114 0.00108 -3.14041 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010231 0.001800 NO RMS Displacement 0.003873 0.001200 NO Predicted change in Energy=-1.088304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007441 0.225839 -0.134970 2 1 0 3.932935 -0.280493 -0.392649 3 1 0 3.042189 1.312917 -0.115671 4 6 0 1.885951 -0.447199 0.148148 5 1 0 1.896721 -1.538344 0.115365 6 6 0 0.562724 0.179702 0.505556 7 1 0 0.245634 -0.157714 1.503685 8 6 0 -0.562724 -0.179702 -0.505556 9 1 0 -0.245634 0.157714 -1.503685 10 1 0 -0.669940 -1.271646 -0.560589 11 1 0 0.669940 1.271646 0.560589 12 6 0 -1.885951 0.447199 -0.148148 13 1 0 -1.896721 1.538344 -0.115365 14 6 0 -3.007441 -0.225839 0.134970 15 1 0 -3.932935 0.280493 0.392649 16 1 0 -3.042189 -1.312917 0.115671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085960 0.000000 3 H 1.087804 1.846375 0.000000 4 C 1.338237 2.123770 2.122380 0.000000 5 H 2.099693 2.446719 3.081422 1.091691 0.000000 6 C 2.527656 3.518078 2.796041 1.507207 2.209859 7 H 3.234174 4.148174 3.550464 2.147538 2.561183 8 C 3.612184 4.498206 3.921138 2.548507 2.877554 9 H 3.529946 4.345902 3.751114 2.763716 3.176101 10 H 3.993337 4.711374 4.545087 2.777516 2.667543 11 H 2.653568 3.736968 2.467103 2.145510 3.098267 12 C 4.898414 5.869305 5.003707 3.887799 4.280236 13 H 5.076796 6.113095 4.944052 4.280236 4.889728 14 C 6.037855 6.960617 6.247289 4.898414 5.076796 15 H 6.960617 7.924854 7.069416 5.869305 6.113095 16 H 6.247289 7.069416 6.630851 5.003707 4.944052 6 7 8 9 10 6 C 0.000000 7 H 1.100299 0.000000 8 C 1.555040 2.165866 0.000000 9 H 2.165866 3.063514 1.100299 0.000000 10 H 2.182323 2.518004 1.098574 1.764238 0.000000 11 H 1.098574 1.764238 2.182323 2.518004 3.085554 12 C 2.548507 2.763716 1.507207 2.147538 2.145510 13 H 2.877554 3.176101 2.209859 2.561183 3.098267 14 C 3.612184 3.529946 2.527656 3.234174 2.653568 15 H 4.498206 4.345902 3.518078 4.148174 3.736968 16 H 3.921138 3.751114 2.796041 3.550464 2.467103 11 12 13 14 15 11 H 0.000000 12 C 2.777516 0.000000 13 H 2.667543 1.091691 0.000000 14 C 3.993337 1.338237 2.099693 0.000000 15 H 4.711374 2.123770 2.446719 1.085960 0.000000 16 H 4.545087 2.122380 3.081422 1.087804 1.846375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007441 0.225839 -0.134970 2 1 0 3.932935 -0.280493 -0.392649 3 1 0 3.042189 1.312917 -0.115671 4 6 0 1.885951 -0.447199 0.148148 5 1 0 1.896721 -1.538344 0.115365 6 6 0 0.562724 0.179702 0.505556 7 1 0 0.245634 -0.157714 1.503685 8 6 0 -0.562724 -0.179702 -0.505556 9 1 0 -0.245634 0.157714 -1.503685 10 1 0 -0.669940 -1.271646 -0.560589 11 1 0 0.669940 1.271646 0.560589 12 6 0 -1.885951 0.447199 -0.148148 13 1 0 -1.896721 1.538344 -0.115365 14 6 0 -3.007441 -0.225839 0.134970 15 1 0 -3.932935 0.280493 0.392649 16 1 0 -3.042189 -1.312917 0.115671 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215673 1.3272341 1.3069285 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9938643563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti2dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000008 -0.000073 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RB3LYP) = -234.559704585 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000047060 -0.000009678 -0.000004063 2 1 0.000017738 0.000009067 0.000005372 3 1 0.000013267 0.000001048 0.000004584 4 6 0.000103756 -0.000027101 -0.000064469 5 1 -0.000026927 0.000005210 0.000017937 6 6 -0.000096300 0.000066329 0.000095227 7 1 0.000003759 -0.000005669 -0.000020838 8 6 0.000096300 -0.000066329 -0.000095227 9 1 -0.000003759 0.000005669 0.000020838 10 1 -0.000009112 0.000023907 0.000018545 11 1 0.000009112 -0.000023907 -0.000018545 12 6 -0.000103756 0.000027101 0.000064469 13 1 0.000026927 -0.000005210 -0.000017937 14 6 0.000047060 0.000009678 0.000004063 15 1 -0.000017738 -0.000009067 -0.000005372 16 1 -0.000013267 -0.000001048 -0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103756 RMS 0.000042768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071703 RMS 0.000017766 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 1 2 3 4 5 6 DE= -1.35D-06 DEPred=-1.09D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 6.0738D-01 7.4739D-02 Trust test= 1.24D+00 RLast= 2.49D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00648 0.01709 0.01791 Eigenvalues --- 0.03152 0.03198 0.03198 0.03396 0.04035 Eigenvalues --- 0.04062 0.05182 0.05403 0.09262 0.09320 Eigenvalues --- 0.12836 0.13007 0.14878 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16035 0.21938 0.21946 Eigenvalues --- 0.22000 0.22887 0.27674 0.29719 0.31461 Eigenvalues --- 0.35048 0.35331 0.35456 0.35522 0.36367 Eigenvalues --- 0.36451 0.36648 0.36722 0.36806 0.37836 Eigenvalues --- 0.62904 0.69393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.30239610D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06292 0.03229 -0.19130 0.10403 -0.00795 Iteration 1 RMS(Cart)= 0.00018834 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 5.24D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R2 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R3 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R4 2.06300 -0.00001 0.00002 -0.00004 -0.00002 2.06297 R5 2.84821 0.00007 0.00023 0.00009 0.00032 2.84853 R6 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R7 2.93860 0.00000 0.00003 -0.00001 0.00003 2.93863 R8 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07591 R9 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R10 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07591 R11 2.84821 0.00007 0.00023 0.00009 0.00032 2.84853 R12 2.06300 -0.00001 0.00002 -0.00004 -0.00002 2.06297 R13 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R14 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R15 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 A1 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02950 A2 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A3 2.12423 0.00000 0.00011 -0.00006 0.00005 2.12427 A4 2.08066 0.00003 0.00023 0.00004 0.00027 2.08093 A5 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18549 A6 2.01696 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A7 1.91832 0.00001 -0.00008 0.00009 0.00000 1.91832 A8 1.96609 -0.00003 -0.00023 0.00002 -0.00021 1.96588 A9 1.91731 0.00000 0.00000 -0.00011 -0.00010 1.91721 A10 1.88640 0.00000 0.00004 0.00001 0.00005 1.88645 A11 1.86240 0.00001 0.00026 0.00000 0.00026 1.86267 A12 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A13 1.88640 0.00000 0.00004 0.00001 0.00005 1.88645 A14 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A15 1.96609 -0.00003 -0.00023 0.00002 -0.00021 1.96588 A16 1.86240 0.00001 0.00026 0.00000 0.00026 1.86267 A17 1.91832 0.00001 -0.00008 0.00009 0.00000 1.91832 A18 1.91731 0.00000 0.00000 -0.00011 -0.00010 1.91721 A19 2.01696 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A20 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18549 A21 2.08066 0.00003 0.00023 0.00004 0.00027 2.08093 A22 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A23 2.12423 0.00000 0.00011 -0.00006 0.00005 2.12427 A24 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02950 D1 -0.00529 0.00000 -0.00002 0.00002 0.00000 -0.00529 D2 -3.13468 -0.00001 -0.00020 -0.00016 -0.00036 -3.13504 D3 3.14041 0.00001 0.00014 0.00023 0.00037 3.14078 D4 0.01102 0.00000 -0.00003 0.00005 0.00002 0.01103 D5 -2.10523 0.00000 0.00004 0.00018 0.00022 -2.10501 D6 2.07330 0.00000 0.00020 0.00009 0.00029 2.07360 D7 -0.06107 0.00001 0.00031 0.00017 0.00049 -0.06059 D8 1.04816 -0.00001 -0.00013 0.00001 -0.00012 1.04804 D9 -1.05648 0.00000 0.00003 -0.00008 -0.00005 -1.05654 D10 3.09233 0.00000 0.00014 0.00000 0.00014 3.09247 D11 -1.01874 0.00000 -0.00022 0.00013 -0.00009 -1.01883 D12 1.00322 0.00001 0.00013 0.00013 0.00026 1.00348 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11964 0.00001 0.00035 0.00000 0.00035 -1.11928 D16 1.01874 0.00000 0.00022 -0.00013 0.00009 1.01883 D17 1.11964 -0.00001 -0.00035 0.00000 -0.00035 1.11928 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00322 -0.00001 -0.00013 -0.00013 -0.00026 -1.00348 D20 1.05648 0.00000 -0.00003 0.00008 0.00005 1.05654 D21 -2.07330 0.00000 -0.00020 -0.00009 -0.00029 -2.07360 D22 -1.04816 0.00001 0.00013 -0.00001 0.00012 -1.04804 D23 2.10523 0.00000 -0.00004 -0.00018 -0.00022 2.10501 D24 -3.09233 0.00000 -0.00014 0.00000 -0.00014 -3.09247 D25 0.06107 -0.00001 -0.00031 -0.00017 -0.00049 0.06059 D26 3.13468 0.00001 0.00020 0.00016 0.00036 3.13504 D27 -0.01102 0.00000 0.00003 -0.00005 -0.00002 -0.01103 D28 0.00529 0.00000 0.00002 -0.00002 0.00000 0.00529 D29 -3.14041 -0.00001 -0.00014 -0.00023 -0.00037 -3.14078 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-7.767259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5072 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.1003 -DE/DX = 0.0 ! ! R7 R(6,8) 1.555 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0986 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1003 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0986 -DE/DX = 0.0 ! ! R11 R(8,12) 1.5072 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9994 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7093 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.213 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2202 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5634 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9116 -DE/DX = 0.0 ! ! A8 A(4,6,8) 112.6486 -DE/DX = 0.0 ! ! A9 A(4,6,11) 109.8538 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.0828 -DE/DX = 0.0 ! ! A11 A(7,6,11) 106.7078 -DE/DX = 0.0 ! ! A12 A(8,6,11) 109.4469 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.0828 -DE/DX = 0.0 ! ! A14 A(6,8,10) 109.4469 -DE/DX = 0.0 ! ! A15 A(6,8,12) 112.6486 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.7078 -DE/DX = 0.0 ! ! A17 A(9,8,12) 109.9116 -DE/DX = 0.0 ! ! A18 A(10,8,12) 109.8538 -DE/DX = 0.0 ! ! A19 A(8,12,13) 115.5634 -DE/DX = 0.0 ! ! A20 A(8,12,14) 125.2202 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.213 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9994 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7093 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2909 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3029 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.6038 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9322 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6313 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.621 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 118.7916 -DE/DX = 0.0 ! ! D7 D(1,4,6,11) -3.4991 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0554 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.532 -DE/DX = 0.0 ! ! D10 D(5,4,6,11) 177.1773 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -58.3692 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) 57.4804 -DE/DX = 0.0 ! ! D13 D(4,6,8,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -64.1504 -DE/DX = 0.0 ! ! D16 D(7,6,8,12) 58.3692 -DE/DX = 0.0 ! ! D17 D(11,6,8,9) 64.1504 -DE/DX = 0.0 ! ! D18 D(11,6,8,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,6,8,12) -57.4804 -DE/DX = 0.0 ! ! D20 D(6,8,12,13) 60.532 -DE/DX = 0.0 ! ! D21 D(6,8,12,14) -118.7916 -DE/DX = 0.0 ! ! D22 D(9,8,12,13) -60.0554 -DE/DX = 0.0 ! ! D23 D(9,8,12,14) 120.621 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -177.1773 -DE/DX = 0.0 ! ! D25 D(10,8,12,14) 3.4991 -DE/DX = 0.0 ! ! D26 D(8,12,14,15) 179.6038 -DE/DX = 0.0 ! ! D27 D(8,12,14,16) -0.6313 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3029 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007441 0.225839 -0.134970 2 1 0 3.932935 -0.280493 -0.392649 3 1 0 3.042189 1.312917 -0.115671 4 6 0 1.885951 -0.447199 0.148148 5 1 0 1.896721 -1.538344 0.115365 6 6 0 0.562724 0.179702 0.505556 7 1 0 0.245634 -0.157714 1.503685 8 6 0 -0.562724 -0.179702 -0.505556 9 1 0 -0.245634 0.157714 -1.503685 10 1 0 -0.669940 -1.271646 -0.560589 11 1 0 0.669940 1.271646 0.560589 12 6 0 -1.885951 0.447199 -0.148148 13 1 0 -1.896721 1.538344 -0.115365 14 6 0 -3.007441 -0.225839 0.134970 15 1 0 -3.932935 0.280493 0.392649 16 1 0 -3.042189 -1.312917 0.115671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085960 0.000000 3 H 1.087804 1.846375 0.000000 4 C 1.338237 2.123770 2.122380 0.000000 5 H 2.099693 2.446719 3.081422 1.091691 0.000000 6 C 2.527656 3.518078 2.796041 1.507207 2.209859 7 H 3.234174 4.148174 3.550464 2.147538 2.561183 8 C 3.612184 4.498206 3.921138 2.548507 2.877554 9 H 3.529946 4.345902 3.751114 2.763716 3.176101 10 H 3.993337 4.711374 4.545087 2.777516 2.667543 11 H 2.653568 3.736968 2.467103 2.145510 3.098267 12 C 4.898414 5.869305 5.003707 3.887799 4.280236 13 H 5.076796 6.113095 4.944052 4.280236 4.889728 14 C 6.037855 6.960617 6.247289 4.898414 5.076796 15 H 6.960617 7.924854 7.069416 5.869305 6.113095 16 H 6.247289 7.069416 6.630851 5.003707 4.944052 6 7 8 9 10 6 C 0.000000 7 H 1.100299 0.000000 8 C 1.555040 2.165866 0.000000 9 H 2.165866 3.063514 1.100299 0.000000 10 H 2.182323 2.518004 1.098574 1.764238 0.000000 11 H 1.098574 1.764238 2.182323 2.518004 3.085554 12 C 2.548507 2.763716 1.507207 2.147538 2.145510 13 H 2.877554 3.176101 2.209859 2.561183 3.098267 14 C 3.612184 3.529946 2.527656 3.234174 2.653568 15 H 4.498206 4.345902 3.518078 4.148174 3.736968 16 H 3.921138 3.751114 2.796041 3.550464 2.467103 11 12 13 14 15 11 H 0.000000 12 C 2.777516 0.000000 13 H 2.667543 1.091691 0.000000 14 C 3.993337 1.338237 2.099693 0.000000 15 H 4.711374 2.123770 2.446719 1.085960 0.000000 16 H 4.545087 2.122380 3.081422 1.087804 1.846375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007441 0.225839 -0.134970 2 1 0 3.932935 -0.280493 -0.392649 3 1 0 3.042189 1.312917 -0.115671 4 6 0 1.885951 -0.447199 0.148148 5 1 0 1.896721 -1.538344 0.115365 6 6 0 0.562724 0.179702 0.505556 7 1 0 0.245634 -0.157714 1.503685 8 6 0 -0.562724 -0.179702 -0.505556 9 1 0 -0.245634 0.157714 -1.503685 10 1 0 -0.669940 -1.271646 -0.560589 11 1 0 0.669940 1.271646 0.560589 12 6 0 -1.885951 0.447199 -0.148148 13 1 0 -1.896721 1.538344 -0.115365 14 6 0 -3.007441 -0.225839 0.134970 15 1 0 -3.932935 0.280493 0.392649 16 1 0 -3.042189 -1.312917 0.115671 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215673 1.3272341 1.3069285 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35140 -0.33861 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02598 0.10948 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53619 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59160 0.62540 0.62968 Alpha virt. eigenvalues -- 0.66087 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79256 0.81434 0.85460 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90670 0.94141 0.95225 0.96386 Alpha virt. eigenvalues -- 0.96970 0.99070 1.00336 1.03521 1.14084 Alpha virt. eigenvalues -- 1.22045 1.23455 1.36524 1.37189 1.41493 Alpha virt. eigenvalues -- 1.61970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999685 0.365961 0.374874 0.648069 -0.045469 -0.038249 2 H 0.365961 0.581275 -0.041580 -0.026325 -0.007380 0.004762 3 H 0.374874 -0.041580 0.585066 -0.040185 0.005558 -0.011369 4 C 0.648069 -0.026325 -0.040185 4.860323 0.370679 0.346884 5 H -0.045469 -0.007380 0.005558 0.370679 0.609015 -0.053855 6 C -0.038249 0.004762 -0.011369 0.346884 -0.053855 5.139061 7 H 0.000857 -0.000208 0.000182 -0.036546 -0.002143 0.366614 8 C -0.001160 -0.000107 0.000189 -0.043391 -0.002138 0.303384 9 H 0.001681 -0.000053 0.000071 0.000634 -0.000237 -0.046741 10 H 0.000086 0.000008 0.000016 -0.001581 0.003890 -0.041862 11 H -0.005178 0.000114 0.006146 -0.044650 0.005020 0.374507 12 C -0.000072 0.000002 -0.000004 0.004857 0.000060 -0.043391 13 H 0.000001 0.000000 -0.000001 0.000060 0.000004 -0.002138 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001160 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 16 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 7 8 9 10 11 12 1 C 0.000857 -0.001160 0.001681 0.000086 -0.005178 -0.000072 2 H -0.000208 -0.000107 -0.000053 0.000008 0.000114 0.000002 3 H 0.000182 0.000189 0.000071 0.000016 0.006146 -0.000004 4 C -0.036546 -0.043391 0.000634 -0.001581 -0.044650 0.004857 5 H -0.002143 -0.002138 -0.000237 0.003890 0.005020 0.000060 6 C 0.366614 0.303384 -0.046741 -0.041862 0.374507 -0.043391 7 H 0.606959 -0.046741 0.006206 -0.004790 -0.036577 0.000634 8 C -0.046741 5.139061 0.366614 0.374507 -0.041862 0.346884 9 H 0.006206 0.366614 0.606959 -0.036577 -0.004790 -0.036546 10 H -0.004790 0.374507 -0.036577 0.608856 0.005277 -0.044650 11 H -0.036577 -0.041862 -0.004790 0.005277 0.608856 -0.001581 12 C 0.000634 0.346884 -0.036546 -0.044650 -0.001581 4.860323 13 H -0.000237 -0.053855 -0.002143 0.005020 0.003890 0.370679 14 C 0.001681 -0.038249 0.000857 -0.005178 0.000086 0.648069 15 H -0.000053 0.004762 -0.000208 0.000114 0.000008 -0.026325 16 H 0.000071 -0.011369 0.000182 0.006146 0.000016 -0.040185 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 0.000002 -0.000004 5 H 0.000004 0.000001 0.000000 -0.000001 6 C -0.002138 -0.001160 -0.000107 0.000189 7 H -0.000237 0.001681 -0.000053 0.000071 8 C -0.053855 -0.038249 0.004762 -0.011369 9 H -0.002143 0.000857 -0.000208 0.000182 10 H 0.005020 -0.005178 0.000114 0.006146 11 H 0.003890 0.000086 0.000008 0.000016 12 C 0.370679 0.648069 -0.026325 -0.040185 13 H 0.609015 -0.045469 -0.007380 0.005558 14 C -0.045469 4.999685 0.365961 0.374874 15 H -0.007380 0.365961 0.581275 -0.041580 16 H 0.005558 0.374874 -0.041580 0.585066 Mulliken charges: 1 1 C -0.301085 2 H 0.123530 3 H 0.121036 4 C -0.038753 5 H 0.116995 6 C -0.296530 7 H 0.144091 8 C -0.296530 9 H 0.144091 10 H 0.130716 11 H 0.130716 12 C -0.038753 13 H 0.116995 14 C -0.301085 15 H 0.123530 16 H 0.121036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056519 4 C 0.078242 6 C -0.021723 8 C -0.021723 12 C 0.078242 14 C -0.056519 Electronic spatial extent (au): = 931.2350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5760 YY= -35.9652 ZZ= -40.7960 XY= -0.1110 XZ= -1.1521 YZ= -0.0659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1303 YY= 2.4805 ZZ= -2.3503 XY= -0.1110 XZ= -1.1521 YZ= -0.0659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.4795 YYYY= -100.6469 ZZZZ= -84.6885 XXXY= -7.4954 XXXZ= -28.4419 YYYX= -0.6759 YYYZ= -1.0401 ZZZX= 0.1722 ZZZY= -2.0003 XXYY= -188.9311 XXZZ= -217.9954 YYZZ= -33.4809 XXYZ= 1.6434 YYXZ= -0.4005 ZZXY= -0.8687 N-N= 2.109938643563D+02 E-N=-9.647272031474D+02 KE= 2.331488424613D+02 Symmetry AG KE= 1.181512155886D+02 Symmetry AU KE= 1.149976268727D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G|C6H10|KL1111|17-Mar-2 015|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||an ti2 DFT||0,1|C,3.0074410769,0.2258393896,-0.134969909|H,3.9329348887,- 0.2804931075,-0.3926486875|H,3.0421893145,1.312916764,-0.1156714347|C, 1.8859505988,-0.4471988971,0.1481484932|H,1.8967205103,-1.5383438995,0 .1153646497|C,0.5627238383,0.179702078,0.5055557268|H,0.2456337211,-0. 1577141021,1.5036852572|C,-0.5627238383,-0.179702078,-0.5055557268|H,- 0.2456337211,0.1577141021,-1.5036852572|H,-0.6699398865,-1.2716455031, -0.5605886295|H,0.6699398865,1.2716455031,0.5605886295|C,-1.8859505988 ,0.4471988971,-0.1481484932|H,-1.8967205103,1.5383438995,-0.1153646497 |C,-3.0074410769,-0.2258393896,0.134969909|H,-3.9329348887,0.280493107 5,0.3926486875|H,-3.0421893145,-1.312916764,0.1156714347||Version=EM64 W-G09RevD.01|State=1-AG|HF=-234.5597046|RMSD=3.688e-009|RMSF=4.277e-00 5|Dipole=0.,0.,0.|Quadrupole=-0.0968406,1.8441981,-1.7473575,-0.082554 5,-0.856579,-0.049006|PG=CI [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 19:12:23 2015.