Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4948. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\anti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37885 -0.39411 -1.95835 C -0.01656 -1.11197 -0.70173 H 1.49095 -0.34572 -2.05275 H -0.025 -0.91958 -2.85767 H 0.38741 -0.58615 0.19738 H -1.12872 -1.15998 -0.60749 C 0.52865 -2.55222 -0.70197 C -0.25904 -3.61665 -0.76969 H 1.62275 -2.62628 -0.64149 H 0.12978 -4.64379 -0.76985 H -1.35313 -3.5426 -0.83019 C -0.16669 1.04603 -1.95759 C 0.62075 2.11067 -2.02484 H -1.26079 1.11979 -1.89681 H 0.23169 3.13772 -2.02428 H 1.71484 2.03691 -2.08562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1172 estimate D2E/DX2 ! ! R6 R(2,6) 1.1172 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7248 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7282 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.7128 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A5 A(3,1,12) 108.191 estimate D2E/DX2 ! ! A6 A(4,1,12) 108.1922 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.7071 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.7081 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.1971 estimate D2E/DX2 ! ! A12 A(6,2,7) 108.1957 estimate D2E/DX2 ! ! A13 A(2,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(2,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(1,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(1,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 59.997 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9866 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0088 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -179.9958 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0063 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 59.9984 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -59.9975 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 59.992 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 179.9967 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 119.88 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -60.1187 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -1.6196 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 178.3817 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -118.6155 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 61.3858 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -112.93 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 67.0713 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 125.5741 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -54.4246 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 8.5662 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -171.4325 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378853 -0.394107 -1.958346 2 6 0 -0.016562 -1.111968 -0.701735 3 1 0 1.490951 -0.345720 -2.052749 4 1 0 -0.025000 -0.919582 -2.857669 5 1 0 0.387411 -0.586151 0.197376 6 1 0 -1.128717 -1.159982 -0.607491 7 6 0 0.528653 -2.552225 -0.701974 8 6 0 -0.259042 -3.616651 -0.769695 9 1 0 1.622746 -2.626277 -0.641486 10 1 0 0.129783 -4.643786 -0.769846 11 1 0 -1.353135 -3.542599 -0.830186 12 6 0 -0.166690 1.046026 -1.957589 13 6 0 0.620748 2.110672 -2.024840 14 1 0 -1.260786 1.119792 -1.896812 15 1 0 0.231690 3.137718 -2.024280 16 1 0 1.714844 2.036906 -2.085621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117146 2.164479 0.000000 4 H 1.117140 2.164517 1.809785 0.000000 5 H 2.164276 1.117174 2.517671 3.100735 0.000000 6 H 2.164288 1.117173 3.100718 2.517794 1.809899 7 C 2.501677 1.540000 2.760304 2.760267 2.166616 8 C 3.493508 2.517311 3.925264 3.418858 3.246084 9 H 2.874713 2.232508 2.685139 3.246434 2.528212 10 H 4.419767 3.535505 4.687429 4.272312 4.179269 11 H 3.766368 2.776850 4.450115 3.571393 3.581336 12 C 1.540000 2.501328 2.166514 2.166526 2.759510 13 C 2.517311 3.541494 2.606126 3.208277 3.502219 14 H 2.232508 2.820825 3.121554 2.570888 3.164240 15 H 3.535505 4.457644 3.704172 4.149953 4.339032 16 H 2.776850 3.850755 2.393348 3.516239 3.722174 6 7 8 9 10 6 H 0.000000 7 C 2.166597 0.000000 8 C 2.611105 1.325916 0.000000 9 H 3.117968 1.098263 2.130353 0.000000 10 H 3.707704 2.130336 1.098267 2.513117 0.000000 11 H 2.403502 2.130353 1.098263 3.119474 1.848052 12 C 2.759480 3.873949 4.812503 4.291854 5.820016 13 C 3.970729 4.847790 5.928883 5.035509 6.887580 14 H 2.622435 4.255989 4.970692 4.891179 6.035111 15 H 4.725275 5.849114 6.887402 6.088579 7.882626 16 H 4.526676 4.937778 6.131117 4.882548 6.991089 11 12 13 14 15 11 H 0.000000 12 C 4.871773 0.000000 13 C 6.105972 1.325916 0.000000 14 H 4.783734 1.098263 2.130353 0.000000 15 H 6.968800 2.130336 1.098267 2.513117 0.000000 16 H 6.489953 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515461 -0.170660 -0.489056 2 6 0 -0.527425 0.170351 0.534101 3 1 0 0.666249 -1.276085 -0.546609 4 1 0 0.210846 0.192939 -1.500495 5 1 0 -0.222418 -0.193342 1.545425 6 1 0 -0.677817 1.275861 0.591596 7 6 0 -1.876322 -0.480466 0.175611 8 6 0 -2.941450 0.225882 -0.177416 9 1 0 -1.884598 -1.577033 0.236068 10 1 0 -3.903434 -0.238254 -0.433058 11 1 0 -2.933172 1.322449 -0.237876 12 6 0 1.864081 0.480475 -0.130102 13 6 0 2.964052 -0.225609 0.092527 14 1 0 1.840952 1.577031 -0.073432 15 1 0 3.925829 0.238753 0.348537 16 1 0 2.987181 -1.322165 0.035852 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5215545 1.3681526 1.3449432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8209416133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722210. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684127813 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17973 -11.17945 -11.17505 -11.17471 -11.16595 Alpha occ. eigenvalues -- -11.16568 -1.09686 -1.04581 -0.97391 -0.85169 Alpha occ. eigenvalues -- -0.75552 -0.74709 -0.65212 -0.63012 -0.60566 Alpha occ. eigenvalues -- -0.56190 -0.56027 -0.53346 -0.49248 -0.47429 Alpha occ. eigenvalues -- -0.44750 -0.36935 -0.35619 Alpha virt. eigenvalues -- 0.18501 0.19063 0.27349 0.27773 0.29961 Alpha virt. eigenvalues -- 0.31222 0.32624 0.32918 0.36361 0.36422 Alpha virt. eigenvalues -- 0.37265 0.38397 0.45395 0.50249 0.52010 Alpha virt. eigenvalues -- 0.59823 0.60156 0.87162 0.91242 0.93631 Alpha virt. eigenvalues -- 0.94068 0.98366 0.99449 1.00817 1.02883 Alpha virt. eigenvalues -- 1.08870 1.10637 1.11585 1.11750 1.13139 Alpha virt. eigenvalues -- 1.17053 1.22345 1.25646 1.28599 1.30901 Alpha virt. eigenvalues -- 1.34199 1.34544 1.37468 1.38091 1.39796 Alpha virt. eigenvalues -- 1.41279 1.43951 1.59751 1.64896 1.70751 Alpha virt. eigenvalues -- 1.74614 1.81607 1.98327 2.15187 2.21926 Alpha virt. eigenvalues -- 2.51342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484724 0.203453 0.391257 0.383644 -0.048730 -0.046044 2 C 0.203453 5.485100 -0.045730 -0.048931 0.384001 0.391564 3 H 0.391257 -0.045730 0.505500 -0.019742 -0.001043 0.002865 4 H 0.383644 -0.048931 -0.019742 0.504189 0.003113 -0.001081 5 H -0.048730 0.384001 -0.001043 0.003113 0.504317 -0.019970 6 H -0.046044 0.391564 0.002865 -0.001081 -0.019970 0.505967 7 C -0.088966 0.278613 -0.000817 -0.000026 -0.044529 -0.048885 8 C 0.001356 -0.081956 0.000211 0.000925 0.000936 0.002121 9 H 0.000459 -0.039796 0.001363 0.000220 -0.000317 0.001967 10 H -0.000078 0.002567 0.000000 -0.000012 -0.000057 0.000061 11 H 0.000140 -0.002651 0.000003 0.000080 0.000075 0.002272 12 C 0.276430 -0.088018 -0.049085 -0.045261 0.000173 -0.001010 13 C -0.080601 0.001600 0.002260 0.000418 0.000645 0.000180 14 H -0.040082 0.000117 0.001985 0.000050 0.000281 0.001664 15 H 0.002587 -0.000078 0.000065 -0.000059 -0.000010 0.000000 16 H -0.002628 0.000109 0.002319 0.000091 0.000050 0.000003 7 8 9 10 11 12 1 C -0.088966 0.001356 0.000459 -0.000078 0.000140 0.276430 2 C 0.278613 -0.081956 -0.039796 0.002567 -0.002651 -0.088018 3 H -0.000817 0.000211 0.001363 0.000000 0.000003 -0.049085 4 H -0.000026 0.000925 0.000220 -0.000012 0.000080 -0.045261 5 H -0.044529 0.000936 -0.000317 -0.000057 0.000075 0.000173 6 H -0.048885 0.002121 0.001967 0.000061 0.002272 -0.001010 7 C 5.268000 0.543747 0.393314 -0.047862 -0.051704 0.005001 8 C 0.543747 5.192689 -0.034465 0.390638 0.397258 -0.000070 9 H 0.393314 -0.034465 0.456775 -0.001829 0.001895 -0.000051 10 H -0.047862 0.390638 -0.001829 0.474497 -0.023194 0.000001 11 H -0.051704 0.397258 0.001895 -0.023194 0.473583 -0.000003 12 C 0.005001 -0.000070 -0.000051 0.000001 -0.000003 5.267842 13 C -0.000072 0.000000 0.000002 0.000000 0.000000 0.545694 14 H -0.000049 0.000003 0.000000 0.000000 0.000000 0.392899 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.048045 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.051613 13 14 15 16 1 C -0.080601 -0.040082 0.002587 -0.002628 2 C 0.001600 0.000117 -0.000078 0.000109 3 H 0.002260 0.001985 0.000065 0.002319 4 H 0.000418 0.000050 -0.000059 0.000091 5 H 0.000645 0.000281 -0.000010 0.000050 6 H 0.000180 0.001664 0.000000 0.000003 7 C -0.000072 -0.000049 0.000001 -0.000002 8 C 0.000000 0.000003 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545694 0.392899 -0.048045 -0.051613 13 C 5.191053 -0.034302 0.390599 0.397214 14 H -0.034302 0.457360 -0.001824 0.001894 15 H 0.390599 -0.001824 0.475023 -0.023212 16 H 0.397214 0.001894 -0.023212 0.473466 Mulliken charges: 1 1 C -0.436919 2 C -0.439963 3 H 0.208588 4 H 0.222383 5 H 0.221065 6 H 0.208327 7 C -0.205763 8 C -0.413393 9 H 0.220464 10 H 0.205269 11 H 0.202245 12 C -0.204884 13 C -0.414689 14 H 0.220003 15 H 0.204955 16 H 0.202311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005947 2 C -0.010572 7 C 0.014701 8 C -0.005879 12 C 0.015120 13 C -0.007423 Electronic spatial extent (au): = 912.5762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0095 Y= -0.0071 Z= 0.0096 Tot= 0.0152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2036 YY= -36.2126 ZZ= -42.4324 XY= -0.2983 XZ= 1.4971 YZ= -0.3440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0793 YY= 3.0703 ZZ= -3.1496 XY= -0.2983 XZ= 1.4971 YZ= -0.3440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5816 YYY= -0.0234 ZZZ= 0.1712 XYY= -0.0276 XXY= -0.4743 XXZ= -0.7639 XZZ= -0.2975 YZZ= -0.0224 YYZ= 0.0891 XYZ= 0.8873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.4274 YYYY= -96.8021 ZZZZ= -87.3427 XXXY= -0.0620 XXXZ= 35.0161 YYYX= -2.0968 YYYZ= -0.3546 ZZZX= 0.6082 ZZZY= -1.6400 XXYY= -185.1315 XXZZ= -219.9617 YYZZ= -34.5403 XXYZ= 0.9627 YYXZ= 0.3699 ZZXY= -0.3318 N-N= 2.118209416133D+02 E-N=-9.614506713760D+02 KE= 2.308301029861D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010262737 0.023822401 -0.032356504 2 6 -0.010288127 -0.023820628 0.032601791 3 1 -0.020866017 -0.003291615 0.000670253 4 1 0.008497291 0.006545376 0.017735512 5 1 -0.008779552 -0.006721091 -0.017649263 6 1 0.020813679 0.003263503 -0.000939721 7 6 -0.005490109 0.003305514 0.003098987 8 6 0.002141437 -0.009417814 -0.000644639 9 1 -0.016201059 -0.003432042 -0.001533341 10 1 -0.003796918 0.016705305 -0.000349388 11 1 0.017000402 0.002034422 0.001510973 12 6 0.005944908 -0.003276408 -0.002972129 13 6 -0.002118306 0.009619159 0.000562275 14 1 0.016155018 0.003366831 -0.000885868 15 1 0.003828027 -0.016678774 0.000343624 16 1 -0.017103412 -0.002024139 0.000807438 ------------------------------------------------------------------- Cartesian Forces: Max 0.032601791 RMS 0.012278258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023346528 RMS 0.008669730 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 --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04409 Eigenvalues --- 0.04411 0.05513 0.05514 0.09072 0.09074 Eigenvalues --- 0.12594 0.12597 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21955 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31852 0.31855 0.31856 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.55032233D-02 EMin= 2.36824088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03327338 RMS(Int)= 0.00045245 Iteration 2 RMS(Cart)= 0.00062179 RMS(Int)= 0.00016531 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.02335 0.00000 0.06887 0.06887 2.90393 R2 2.11110 -0.02097 0.00000 -0.06278 -0.06278 2.04832 R3 2.11109 -0.02043 0.00000 -0.06115 -0.06115 2.04994 R4 2.91018 -0.01079 0.00000 -0.03587 -0.03587 2.87430 R5 2.11115 -0.02054 0.00000 -0.06150 -0.06150 2.04965 R6 2.11115 -0.02094 0.00000 -0.06269 -0.06269 2.04846 R7 2.91018 -0.01085 0.00000 -0.03607 -0.03607 2.87411 R8 2.50562 -0.01663 0.00000 -0.02680 -0.02680 2.47882 R9 2.07542 -0.01599 0.00000 -0.04514 -0.04514 2.03027 R10 2.07542 -0.01697 0.00000 -0.04790 -0.04790 2.02753 R11 2.07542 -0.01688 0.00000 -0.04765 -0.04765 2.02776 R12 2.50562 -0.01652 0.00000 -0.02664 -0.02664 2.47898 R13 2.07542 -0.01592 0.00000 -0.04493 -0.04493 2.03049 R14 2.07542 -0.01695 0.00000 -0.04786 -0.04786 2.02757 R15 2.07542 -0.01695 0.00000 -0.04784 -0.04784 2.02758 A1 1.93251 -0.00148 0.00000 -0.00752 -0.00795 1.92456 A2 1.93257 -0.00377 0.00000 -0.02767 -0.02795 1.90462 A3 1.93230 0.00506 0.00000 0.02641 0.02639 1.95869 A4 1.88832 0.00002 0.00000 -0.01426 -0.01468 1.87364 A5 1.88829 -0.00051 0.00000 0.00970 0.00967 1.89796 A6 1.88831 0.00068 0.00000 0.01374 0.01401 1.90232 A7 1.93220 -0.00357 0.00000 -0.02680 -0.02706 1.90515 A8 1.93222 -0.00136 0.00000 -0.00697 -0.00737 1.92485 A9 1.93271 0.00453 0.00000 0.02397 0.02396 1.95666 A10 1.88842 -0.00006 0.00000 -0.01409 -0.01449 1.87394 A11 1.88840 0.00078 0.00000 0.01365 0.01389 1.90228 A12 1.88837 -0.00030 0.00000 0.01067 0.01064 1.89901 A13 2.14180 0.00700 0.00000 0.02972 0.02967 2.17146 A14 1.99956 0.00120 0.00000 0.01194 0.01189 2.01144 A15 2.14183 -0.00820 0.00000 -0.04167 -0.04172 2.10012 A16 2.14180 -0.00103 0.00000 -0.00585 -0.00585 2.13595 A17 2.14183 -0.00280 0.00000 -0.01595 -0.01595 2.12589 A18 1.99956 0.00383 0.00000 0.02179 0.02179 2.02135 A19 2.14180 0.00748 0.00000 0.03177 0.03175 2.17355 A20 1.99956 0.00087 0.00000 0.01039 0.01037 2.00993 A21 2.14183 -0.00835 0.00000 -0.04217 -0.04219 2.09964 A22 2.14180 -0.00106 0.00000 -0.00601 -0.00601 2.13578 A23 2.14183 -0.00276 0.00000 -0.01571 -0.01571 2.12612 A24 1.99956 0.00381 0.00000 0.02173 0.02173 2.02128 D1 1.04715 0.00336 0.00000 0.04100 0.04064 1.08779 D2 3.14136 0.00006 0.00000 0.00123 0.00122 -3.14060 D3 -1.04735 0.00176 0.00000 0.02575 0.02567 -1.02168 D4 -3.14152 -0.00005 0.00000 0.00005 0.00008 -3.14144 D5 -1.04731 -0.00335 0.00000 -0.03971 -0.03934 -1.08665 D6 1.04717 -0.00165 0.00000 -0.01519 -0.01489 1.03228 D7 -1.04715 0.00165 0.00000 0.01646 0.01617 -1.03098 D8 1.04706 -0.00165 0.00000 -0.02331 -0.02325 1.02381 D9 3.14154 0.00005 0.00000 0.00121 0.00120 -3.14045 D10 2.09230 0.00038 0.00000 -0.00576 -0.00584 2.08646 D11 -1.04927 0.00074 0.00000 0.00633 0.00641 -1.04286 D12 -0.02827 -0.00059 0.00000 -0.01903 -0.01923 -0.04749 D13 3.11335 -0.00023 0.00000 -0.00694 -0.00698 3.10637 D14 -2.07023 -0.00071 0.00000 -0.01475 -0.01471 -2.08494 D15 1.07138 -0.00035 0.00000 -0.00266 -0.00246 1.06893 D16 -1.97100 -0.00052 0.00000 -0.00528 -0.00515 -1.97615 D17 1.17061 -0.00110 0.00000 -0.02458 -0.02471 1.14590 D18 2.19168 0.00059 0.00000 0.00421 0.00423 2.19591 D19 -0.94989 0.00001 0.00000 -0.01510 -0.01533 -0.96522 D20 0.14951 0.00040 0.00000 0.00780 0.00804 0.15755 D21 -2.99206 -0.00018 0.00000 -0.01150 -0.01152 -3.00358 D22 -3.14157 -0.00075 0.00000 -0.01978 -0.01959 3.12202 D23 0.00003 -0.00075 0.00000 -0.01991 -0.01972 -0.01969 D24 0.00000 -0.00012 0.00000 0.00109 0.00090 0.00090 D25 -3.14159 -0.00012 0.00000 0.00096 0.00077 -3.14081 D26 -3.14157 0.00038 0.00000 0.01051 0.01040 -3.13117 D27 0.00003 0.00038 0.00000 0.01049 0.01038 0.01040 D28 0.00000 -0.00001 0.00000 -0.00256 -0.00244 -0.00245 D29 -3.14159 -0.00002 0.00000 -0.00258 -0.00247 3.13913 Item Value Threshold Converged? Maximum Force 0.023347 0.000450 NO RMS Force 0.008670 0.000300 NO Maximum Displacement 0.099746 0.001800 NO RMS Displacement 0.033196 0.001200 NO Predicted change in Energy=-8.181276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382231 -0.372535 -1.967542 2 6 0 -0.022243 -1.134198 -0.695656 3 1 0 1.461588 -0.349671 -2.064290 4 1 0 -0.009279 -0.894579 -2.834110 5 1 0 0.368853 -0.612540 0.171141 6 1 0 -1.101675 -1.158081 -0.599163 7 6 0 0.501985 -2.561903 -0.692333 8 6 0 -0.256245 -3.630248 -0.758440 9 1 0 1.571252 -2.657347 -0.649472 10 1 0 0.149941 -4.623225 -0.771417 11 1 0 -1.326223 -3.562457 -0.802912 12 6 0 -0.139372 1.056239 -1.972895 13 6 0 0.619601 2.124815 -2.027474 14 1 0 -1.208003 1.152639 -1.915821 15 1 0 0.214361 3.118257 -2.019869 16 1 0 1.688972 2.056902 -2.082691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536692 0.000000 3 H 1.083926 2.165732 0.000000 4 H 1.084781 2.151875 1.747282 0.000000 5 H 2.152150 1.084630 2.502064 3.042049 0.000000 6 H 2.165992 1.083999 3.061118 2.501550 1.747408 7 C 2.536500 1.520911 2.774360 2.761987 2.136195 8 C 3.533026 2.507781 3.926624 3.442860 3.218917 9 H 2.893346 2.204846 2.709078 3.221502 2.510061 10 H 4.421882 3.494095 4.653515 4.264136 4.125764 11 H 3.801419 2.758317 4.436773 3.602455 3.538937 12 C 1.521017 2.538320 2.132606 2.136423 2.764056 13 C 2.509321 3.578668 2.614073 3.187929 3.519928 14 H 2.204013 2.850342 3.066871 2.543874 3.155589 15 H 3.495217 4.460144 3.685658 4.100714 4.329346 16 H 2.760978 3.877530 2.417362 3.487109 3.734755 6 7 8 9 10 6 H 0.000000 7 C 2.133336 0.000000 8 C 2.617581 1.311733 0.000000 9 H 3.065105 1.074374 2.073199 0.000000 10 H 3.688283 2.092662 1.072920 2.428924 0.000000 11 H 2.423419 2.087027 1.073045 3.039429 1.818042 12 C 2.777837 3.891289 4.842697 4.297488 5.812362 13 C 3.972438 4.874604 5.958045 5.066912 6.879992 14 H 2.661639 4.268349 5.012123 4.883021 6.042704 15 H 4.694403 5.840316 6.881496 6.089067 7.841767 16 H 4.508291 4.967434 6.154769 4.928704 6.979409 11 12 13 14 15 11 H 0.000000 12 C 4.910176 0.000000 13 C 6.134398 1.311821 0.000000 14 H 4.846099 1.074487 2.073096 0.000000 15 H 6.963212 2.092666 1.072942 2.428497 0.000000 16 H 6.504340 2.087157 1.072948 3.039408 1.817938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540556 -0.184992 -0.485830 2 6 0 -0.552746 0.188052 0.527556 3 1 0 0.666886 -1.260892 -0.522899 4 1 0 0.234120 0.139034 -1.474695 5 1 0 -0.246771 -0.135589 1.516524 6 1 0 -0.679997 1.263935 0.564114 7 6 0 -1.889911 -0.452556 0.188761 8 6 0 -2.957112 0.212429 -0.184759 9 1 0 -1.914487 -1.524566 0.255622 10 1 0 -3.880097 -0.274941 -0.433207 11 1 0 -2.958798 1.282810 -0.260308 12 6 0 1.879469 0.453036 -0.148598 13 6 0 2.978280 -0.215830 0.108512 14 1 0 1.879068 1.527107 -0.118710 15 1 0 3.903177 0.270497 0.351939 16 1 0 3.005685 -1.288227 0.087765 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1692010 1.3529820 1.3340464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8880543835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.015609 0.001161 0.000127 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692028184 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649331 0.009361183 -0.007105422 2 6 -0.000356543 -0.009167834 0.007434630 3 1 0.000962473 -0.001679543 0.000886261 4 1 -0.000655493 -0.001654688 0.000134746 5 1 0.000416373 0.001660448 -0.000019652 6 1 -0.000934382 0.001596431 -0.001193682 7 6 0.000739420 0.010237853 -0.001913221 8 6 -0.002720557 -0.004846109 -0.000368791 9 1 0.001667415 -0.000957118 -0.000059229 10 1 0.001104648 -0.000043364 0.000357638 11 1 -0.001371098 0.000435611 -0.000083578 12 6 -0.000744135 -0.010193552 0.002166550 13 6 0.002687168 0.004682145 0.000141029 14 1 -0.001708343 0.001012216 -0.000157975 15 1 -0.001151072 -0.000002974 -0.000223095 16 1 0.001414795 -0.000440702 0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.010237853 RMS 0.003495574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005358836 RMS 0.001640086 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.90D-03 DEPred=-8.18D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.1082D-01 Trust test= 9.66D-01 RLast= 2.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00763 0.01434 0.01440 Eigenvalues --- 0.03068 0.03069 0.03069 0.03074 0.04228 Eigenvalues --- 0.04242 0.05538 0.05601 0.08962 0.09240 Eigenvalues --- 0.12765 0.12796 0.15715 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.21670 0.21958 Eigenvalues --- 0.22000 0.22406 0.26839 0.28519 0.31604 Eigenvalues --- 0.31853 0.31854 0.31856 0.32543 0.33845 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.37021 Eigenvalues --- 0.60481 0.63658 RFO step: Lambda=-7.75241597D-04 EMin= 2.36778839D-03 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.03054100 RMS(Int)= 0.00040088 Iteration 2 RMS(Cart)= 0.00057164 RMS(Int)= 0.00006810 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90393 0.00436 0.00004 0.01659 0.01663 2.92056 R2 2.04832 0.00084 -0.00004 -0.00023 -0.00027 2.04806 R3 2.04994 0.00093 -0.00004 0.00010 0.00006 2.05000 R4 2.87430 -0.00482 -0.00002 -0.01850 -0.01852 2.85578 R5 2.04965 0.00093 -0.00004 0.00011 0.00007 2.04973 R6 2.04846 0.00079 -0.00004 -0.00039 -0.00043 2.04803 R7 2.87411 -0.00474 -0.00002 -0.01821 -0.01823 2.85587 R8 2.47882 0.00536 -0.00002 0.00762 0.00761 2.48642 R9 2.03027 0.00174 -0.00003 0.00307 0.00304 2.03331 R10 2.02753 0.00045 -0.00003 -0.00085 -0.00088 2.02664 R11 2.02776 0.00140 -0.00003 0.00194 0.00191 2.02967 R12 2.47898 0.00516 -0.00002 0.00731 0.00729 2.48627 R13 2.03049 0.00178 -0.00003 0.00319 0.00317 2.03365 R14 2.02757 0.00043 -0.00003 -0.00092 -0.00095 2.02662 R15 2.02758 0.00144 -0.00003 0.00205 0.00202 2.02959 A1 1.92456 -0.00070 -0.00001 -0.01137 -0.01132 1.91324 A2 1.90462 -0.00021 -0.00002 -0.00971 -0.00971 1.89491 A3 1.95869 -0.00267 0.00002 -0.01212 -0.01208 1.94661 A4 1.87364 -0.00003 -0.00001 0.00416 0.00392 1.87756 A5 1.89796 0.00219 0.00001 0.01800 0.01790 1.91586 A6 1.90232 0.00155 0.00001 0.01206 0.01194 1.91425 A7 1.90515 -0.00019 -0.00002 -0.00927 -0.00925 1.89590 A8 1.92485 -0.00069 0.00000 -0.01190 -0.01186 1.91299 A9 1.95666 -0.00278 0.00002 -0.01283 -0.01279 1.94387 A10 1.87394 -0.00003 -0.00001 0.00450 0.00425 1.87818 A11 1.90228 0.00165 0.00001 0.01320 0.01308 1.91537 A12 1.89901 0.00218 0.00001 0.01736 0.01724 1.91625 A13 2.17146 0.00062 0.00002 0.00418 0.00419 2.17566 A14 2.01144 0.00051 0.00001 0.00429 0.00429 2.01573 A15 2.10012 -0.00113 -0.00003 -0.00834 -0.00838 2.09174 A16 2.13595 -0.00115 0.00000 -0.00741 -0.00743 2.12852 A17 2.12589 0.00022 -0.00001 0.00066 0.00064 2.12653 A18 2.02135 0.00093 0.00001 0.00675 0.00676 2.02811 A19 2.17355 0.00045 0.00002 0.00352 0.00353 2.17708 A20 2.00993 0.00065 0.00001 0.00492 0.00492 2.01484 A21 2.09964 -0.00110 -0.00003 -0.00836 -0.00840 2.09125 A22 2.13578 -0.00119 0.00000 -0.00765 -0.00766 2.12812 A23 2.12612 0.00024 -0.00001 0.00076 0.00074 2.12686 A24 2.02128 0.00095 0.00001 0.00690 0.00690 2.02819 D1 1.08779 0.00059 0.00003 0.00886 0.00891 1.09669 D2 -3.14060 0.00004 0.00000 0.00180 0.00179 -3.13881 D3 -1.02168 0.00044 0.00002 0.00686 0.00689 -1.01478 D4 -3.14144 0.00003 0.00000 0.00146 0.00146 -3.13999 D5 -1.08665 -0.00052 -0.00003 -0.00561 -0.00566 -1.09231 D6 1.03228 -0.00012 -0.00001 -0.00054 -0.00056 1.03172 D7 -1.03098 0.00011 0.00001 0.00214 0.00216 -1.02882 D8 1.02381 -0.00044 -0.00001 -0.00493 -0.00496 1.01885 D9 -3.14045 -0.00004 0.00000 0.00014 0.00014 -3.14030 D10 2.08646 -0.00015 0.00000 -0.04159 -0.04159 2.04487 D11 -1.04286 -0.00027 0.00000 -0.04907 -0.04909 -1.09195 D12 -0.04749 0.00097 -0.00001 -0.03176 -0.03164 -0.07913 D13 3.10637 0.00085 0.00000 -0.03925 -0.03914 3.06723 D14 -2.08494 -0.00108 -0.00001 -0.05342 -0.05354 -2.13848 D15 1.06893 -0.00119 0.00000 -0.06091 -0.06104 1.00789 D16 -1.97615 -0.00004 0.00000 -0.02760 -0.02761 -2.00376 D17 1.14590 0.00008 -0.00002 -0.01988 -0.01987 1.12603 D18 2.19591 0.00087 0.00000 -0.01665 -0.01654 2.17938 D19 -0.96522 0.00099 -0.00001 -0.00893 -0.00881 -0.97402 D20 0.15755 -0.00123 0.00001 -0.03904 -0.03918 0.11837 D21 -3.00358 -0.00111 -0.00001 -0.03132 -0.03145 -3.03503 D22 3.12202 0.00034 -0.00001 0.01215 0.01212 3.13414 D23 -0.01969 0.00011 -0.00001 0.00472 0.00469 -0.01501 D24 0.00090 0.00019 0.00000 0.00392 0.00393 0.00483 D25 -3.14081 -0.00004 0.00000 -0.00352 -0.00350 3.13887 D26 -3.13117 -0.00031 0.00001 -0.01150 -0.01148 3.14053 D27 0.01040 -0.00013 0.00001 -0.00576 -0.00574 0.00466 D28 -0.00245 -0.00017 0.00000 -0.00356 -0.00358 -0.00603 D29 3.13913 0.00001 0.00000 0.00218 0.00216 3.14129 Item Value Threshold Converged? Maximum Force 0.005359 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.128472 0.001800 NO RMS Displacement 0.030587 0.001200 NO Predicted change in Energy=-3.977326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382262 -0.375503 -1.988188 2 6 0 -0.022577 -1.130919 -0.702107 3 1 0 1.461875 -0.371109 -2.083093 4 1 0 -0.019574 -0.908837 -2.843118 5 1 0 0.377394 -0.597491 0.153453 6 1 0 -1.102310 -1.137602 -0.608898 7 6 0 0.499271 -2.549207 -0.708983 8 6 0 -0.257750 -3.624831 -0.743211 9 1 0 1.570563 -2.648564 -0.694892 10 1 0 0.159717 -4.612643 -0.753423 11 1 0 -1.329950 -3.562959 -0.755627 12 6 0 -0.136317 1.043945 -1.984218 13 6 0 0.621855 2.119137 -1.996417 14 1 0 -1.207589 1.144721 -1.965632 15 1 0 0.204978 3.107232 -1.993879 16 1 0 1.693897 2.056699 -2.014707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545495 0.000000 3 H 1.083785 2.165186 0.000000 4 H 1.084814 2.152500 1.749709 0.000000 5 H 2.153121 1.084668 2.495893 3.038742 0.000000 6 H 2.164992 1.083769 3.055455 2.493268 1.749978 7 C 2.524886 1.511262 2.749345 2.741267 2.137252 8 C 3.538039 2.505313 3.916516 3.441360 3.220590 9 H 2.872539 2.200316 2.669403 3.189053 2.519968 10 H 4.418997 3.486870 4.631873 4.256424 4.122044 11 H 3.822402 2.761686 4.443463 3.622025 3.540544 12 C 1.511215 2.527208 2.136907 2.136514 2.743693 13 C 2.506132 3.557161 2.629538 3.208887 3.473006 14 H 2.199822 2.859946 3.072064 2.529518 3.168280 15 H 3.487249 4.436483 3.699542 4.111015 4.285526 16 H 2.763457 3.850988 2.439829 3.523727 3.671352 6 7 8 9 10 6 H 0.000000 7 C 2.137220 0.000000 8 C 2.630139 1.315758 0.000000 9 H 3.071587 1.075982 2.073201 0.000000 10 H 3.699934 2.091659 1.072453 2.418991 0.000000 11 H 2.440432 2.091870 1.074056 3.041839 1.822348 12 C 2.753869 3.865351 4.832423 4.267367 5.796506 13 C 3.937550 4.844167 5.944527 5.032393 6.861156 14 H 2.657218 4.258831 5.014492 4.870515 6.040382 15 H 4.652503 5.808001 6.862868 6.056515 7.819032 16 H 4.471983 4.934209 6.140473 4.888417 6.958784 11 12 13 14 15 11 H 0.000000 12 C 4.915054 0.000000 13 C 6.134763 1.315679 0.000000 14 H 4.862236 1.076162 2.072992 0.000000 15 H 6.955625 2.091347 1.072439 2.418179 0.000000 16 H 6.504575 2.091957 1.074015 3.041831 1.822344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542155 -0.182847 -0.507303 2 6 0 -0.547612 0.185649 0.524769 3 1 0 0.651036 -1.260196 -0.552638 4 1 0 0.219344 0.155266 -1.486229 5 1 0 -0.225012 -0.150584 1.504249 6 1 0 -0.658269 1.262892 0.567875 7 6 0 -1.873241 -0.451472 0.177353 8 6 0 -2.956678 0.213312 -0.162419 9 1 0 -1.893055 -1.526763 0.210417 10 1 0 -3.874545 -0.284360 -0.407364 11 1 0 -2.973470 1.286451 -0.203487 12 6 0 1.869893 0.451051 -0.162261 13 6 0 2.964988 -0.215907 0.132607 14 1 0 1.882640 1.527136 -0.163399 15 1 0 3.885153 0.281037 0.370238 16 1 0 2.989151 -1.289591 0.143867 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0722345 1.3615194 1.3431048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1355791288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002217 -0.000467 -0.000174 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692479987 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046626 0.003196286 -0.001743085 2 6 0.000239117 -0.003109558 0.001862639 3 1 0.000783278 -0.000135559 0.000104168 4 1 -0.000405189 -0.000587204 -0.000324379 5 1 0.000366756 0.000607193 0.000385927 6 1 -0.000785418 0.000116973 -0.000142329 7 6 -0.001097456 0.001336212 0.000477023 8 6 -0.000009277 -0.000092069 0.000224406 9 1 0.000618239 -0.000217337 -0.000130736 10 1 0.000472992 -0.000599860 -0.000272147 11 1 -0.000452063 0.000170786 -0.000033192 12 6 0.000758649 -0.001464631 -0.000763522 13 6 0.000081138 0.000102049 0.000094659 14 1 -0.000540793 0.000234796 0.000023648 15 1 -0.000448203 0.000624768 0.000396991 16 1 0.000464857 -0.000182845 -0.000160072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196286 RMS 0.000893606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003016809 RMS 0.000501223 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.52D-04 DEPred=-3.98D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3583D-01 Trust test= 1.14D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00238 0.00763 0.01424 0.01464 Eigenvalues --- 0.03067 0.03069 0.03070 0.03154 0.04309 Eigenvalues --- 0.04326 0.05600 0.05668 0.08179 0.09072 Eigenvalues --- 0.12681 0.12746 0.15177 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16061 0.20971 0.21959 Eigenvalues --- 0.22004 0.23232 0.24742 0.28519 0.31664 Eigenvalues --- 0.31853 0.31854 0.31870 0.32656 0.33872 Eigenvalues --- 0.33875 0.33875 0.33875 0.34175 0.36617 Eigenvalues --- 0.60481 0.63268 RFO step: Lambda=-1.01913894D-04 EMin= 2.33134456D-03 Quartic linear search produced a step of 0.19751. Iteration 1 RMS(Cart)= 0.01821923 RMS(Int)= 0.00015950 Iteration 2 RMS(Cart)= 0.00028341 RMS(Int)= 0.00002401 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92056 0.00302 0.00329 0.01085 0.01413 2.93469 R2 2.04806 0.00077 -0.00005 0.00218 0.00212 2.05018 R3 2.05000 0.00069 0.00001 0.00189 0.00190 2.05190 R4 2.85578 -0.00075 -0.00366 -0.00233 -0.00599 2.84980 R5 2.04973 0.00074 0.00001 0.00205 0.00206 2.05179 R6 2.04803 0.00077 -0.00009 0.00219 0.00210 2.05013 R7 2.85587 -0.00072 -0.00360 -0.00222 -0.00583 2.85005 R8 2.48642 0.00042 0.00150 0.00000 0.00151 2.48793 R9 2.03331 0.00063 0.00060 0.00150 0.00210 2.03542 R10 2.02664 0.00074 -0.00017 0.00211 0.00194 2.02858 R11 2.02967 0.00046 0.00038 0.00094 0.00132 2.03099 R12 2.48627 0.00050 0.00144 0.00018 0.00162 2.48789 R13 2.03365 0.00056 0.00063 0.00124 0.00186 2.03552 R14 2.02662 0.00075 -0.00019 0.00216 0.00197 2.02858 R15 2.02959 0.00048 0.00040 0.00099 0.00139 2.03098 A1 1.91324 -0.00019 -0.00224 -0.00167 -0.00390 1.90934 A2 1.89491 -0.00024 -0.00192 -0.00253 -0.00444 1.89047 A3 1.94661 0.00006 -0.00239 0.00124 -0.00114 1.94547 A4 1.87756 0.00011 0.00077 0.00111 0.00181 1.87937 A5 1.91586 0.00011 0.00354 0.00047 0.00398 1.91984 A6 1.91425 0.00015 0.00236 0.00135 0.00367 1.91792 A7 1.89590 -0.00033 -0.00183 -0.00311 -0.00493 1.89097 A8 1.91299 -0.00022 -0.00234 -0.00148 -0.00382 1.90917 A9 1.94387 0.00028 -0.00253 0.00255 0.00003 1.94390 A10 1.87818 0.00013 0.00084 0.00076 0.00153 1.87971 A11 1.91537 0.00011 0.00258 0.00109 0.00364 1.91901 A12 1.91625 0.00002 0.00341 0.00010 0.00348 1.91973 A13 2.17566 0.00047 0.00083 0.00259 0.00339 2.17905 A14 2.01573 -0.00007 0.00085 -0.00026 0.00056 2.01630 A15 2.09174 -0.00040 -0.00166 -0.00248 -0.00416 2.08758 A16 2.12852 -0.00017 -0.00147 -0.00079 -0.00227 2.12626 A17 2.12653 -0.00006 0.00013 -0.00068 -0.00056 2.12596 A18 2.02811 0.00023 0.00134 0.00153 0.00285 2.03096 A19 2.17708 0.00029 0.00070 0.00172 0.00235 2.17943 A20 2.01484 0.00004 0.00097 0.00034 0.00125 2.01609 A21 2.09125 -0.00033 -0.00166 -0.00215 -0.00387 2.08737 A22 2.12812 -0.00013 -0.00151 -0.00052 -0.00204 2.12609 A23 2.12686 -0.00009 0.00015 -0.00091 -0.00077 2.12609 A24 2.02819 0.00022 0.00136 0.00147 0.00282 2.03101 D1 1.09669 0.00013 0.00176 0.00103 0.00279 1.09948 D2 -3.13881 -0.00002 0.00035 -0.00068 -0.00033 -3.13914 D3 -1.01478 0.00004 0.00136 0.00012 0.00148 -1.01330 D4 -3.13999 0.00002 0.00029 -0.00003 0.00026 -3.13973 D5 -1.09231 -0.00013 -0.00112 -0.00174 -0.00285 -1.09516 D6 1.03172 -0.00007 -0.00011 -0.00093 -0.00104 1.03068 D7 -1.02882 0.00009 0.00043 0.00076 0.00118 -1.02764 D8 1.01885 -0.00006 -0.00098 -0.00095 -0.00193 1.01692 D9 -3.14030 0.00000 0.00003 -0.00015 -0.00012 -3.14042 D10 2.04487 -0.00018 -0.00821 -0.03196 -0.04019 2.00468 D11 -1.09195 0.00009 -0.00970 -0.00925 -0.01894 -1.11089 D12 -0.07913 -0.00005 -0.00625 -0.03099 -0.03722 -0.11636 D13 3.06723 0.00022 -0.00773 -0.00828 -0.01597 3.05126 D14 -2.13848 -0.00034 -0.01057 -0.03344 -0.04405 -2.18252 D15 1.00789 -0.00007 -0.01206 -0.01072 -0.02280 0.98509 D16 -2.00376 0.00004 -0.00545 0.00433 -0.00112 -2.00488 D17 1.12603 -0.00012 -0.00393 -0.01032 -0.01425 1.11178 D18 2.17938 0.00020 -0.00327 0.00586 0.00263 2.18200 D19 -0.97402 0.00004 -0.00174 -0.00879 -0.01051 -0.98453 D20 0.11837 -0.00003 -0.00774 0.00422 -0.00355 0.11482 D21 -3.03503 -0.00020 -0.00621 -0.01043 -0.01668 -3.05170 D22 3.13414 -0.00032 0.00239 -0.01730 -0.01490 3.11924 D23 -0.01501 -0.00006 0.00093 -0.00674 -0.00581 -0.02081 D24 0.00483 -0.00015 0.00078 -0.00207 -0.00130 0.00353 D25 3.13887 0.00011 -0.00069 0.00849 0.00779 -3.13652 D26 3.14053 0.00047 -0.00227 0.02554 0.02325 -3.11940 D27 0.00466 0.00027 -0.00113 0.01711 0.01596 0.02062 D28 -0.00603 0.00020 -0.00071 0.00190 0.00121 -0.00482 D29 3.14129 -0.00001 0.00043 -0.00653 -0.00609 3.13520 Item Value Threshold Converged? Maximum Force 0.003017 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.066769 0.001800 NO RMS Displacement 0.018238 0.001200 NO Predicted change in Energy=-6.397690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381060 -0.377398 -2.003684 2 6 0 -0.021006 -1.128621 -0.705326 3 1 0 1.461614 -0.378695 -2.100791 4 1 0 -0.026893 -0.919197 -2.851642 5 1 0 0.385101 -0.586171 0.143024 6 1 0 -1.101660 -1.129386 -0.609659 7 6 0 0.497539 -2.544854 -0.706621 8 6 0 -0.258136 -3.622685 -0.730131 9 1 0 1.569819 -2.646505 -0.710687 10 1 0 0.163827 -4.609547 -0.750237 11 1 0 -1.331190 -3.562283 -0.731642 12 6 0 -0.135078 1.039573 -2.003791 13 6 0 0.621965 2.116441 -1.981236 14 1 0 -1.207258 1.142801 -1.998877 15 1 0 0.201096 3.103796 -1.962268 16 1 0 1.694943 2.054797 -1.979374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552973 0.000000 3 H 1.084909 2.169763 0.000000 4 H 1.085820 2.156516 1.752589 0.000000 5 H 2.156840 1.085759 2.497325 3.041162 0.000000 6 H 2.169620 1.084881 3.058984 2.495153 1.752733 7 C 2.528597 1.508179 2.750526 2.742061 2.137984 8 C 3.544347 2.505434 3.919147 3.444289 3.224371 9 H 2.869466 2.198801 2.662153 3.180687 2.525343 10 H 4.419209 3.486119 4.626916 4.250995 4.127279 11 H 3.833196 2.764053 4.450793 3.630633 3.545129 12 C 1.508047 2.529840 2.137831 2.137132 2.742708 13 C 2.505548 3.545671 2.635338 3.223929 3.445678 14 H 2.198586 2.870510 3.073795 2.524343 3.180046 15 H 3.486088 4.420700 3.706189 4.126431 4.252290 16 H 2.764498 3.834297 2.447666 3.545449 3.632488 6 7 8 9 10 6 H 0.000000 7 C 2.137846 0.000000 8 C 2.634878 1.316555 0.000000 9 H 3.073867 1.077096 2.072372 0.000000 10 H 3.705771 2.091943 1.073477 2.414935 0.000000 11 H 2.446743 2.092854 1.074754 3.042194 1.825427 12 C 2.753592 3.864061 4.834667 4.262155 5.794247 13 C 3.922690 4.834024 5.939478 5.019799 6.853040 14 H 2.665316 4.263221 5.021992 4.871389 6.043880 15 H 4.631043 5.794115 6.853802 6.042005 7.808077 16 H 4.453777 4.920413 6.132612 4.871085 6.947559 11 12 13 14 15 11 H 0.000000 12 C 4.922005 0.000000 13 C 6.133857 1.316536 0.000000 14 H 4.874327 1.077149 2.072279 0.000000 15 H 6.949745 2.091830 1.073481 2.414602 0.000000 16 H 6.501224 2.092905 1.074749 3.042185 1.825450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544515 -0.174341 -0.524170 2 6 0 -0.545115 0.176344 0.525330 3 1 0 0.648685 -1.252291 -0.588994 4 1 0 0.212116 0.183747 -1.493855 5 1 0 -0.212328 -0.179850 1.495512 6 1 0 -0.650905 1.254221 0.588228 7 6 0 -1.870101 -0.452139 0.173155 8 6 0 -2.958099 0.216108 -0.147818 9 1 0 -1.887289 -1.529097 0.172108 10 1 0 -3.871900 -0.282407 -0.410125 11 1 0 -2.979247 1.290549 -0.162808 12 6 0 1.870754 0.451791 -0.173094 13 6 0 2.958173 -0.217902 0.146746 14 1 0 1.889248 1.528779 -0.170818 15 1 0 3.872825 0.279553 0.408110 16 1 0 2.978029 -1.292363 0.161754 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9332612 1.3628168 1.3455378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0727517304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006632 -0.000127 0.000063 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525982 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234461 -0.000624124 -0.000706208 2 6 -0.000212459 0.000625571 0.000457242 3 1 -0.000084512 0.000055090 0.000017558 4 1 0.000107087 -0.000084153 0.000126896 5 1 -0.000047648 0.000029235 -0.000102062 6 1 0.000073304 -0.000032999 0.000029587 7 6 -0.000016130 -0.000825286 -0.000752848 8 6 0.000249190 0.000490560 -0.000261869 9 1 -0.000084722 0.000095495 0.000270983 10 1 -0.000121472 0.000046935 0.000230024 11 1 0.000084809 -0.000078732 0.000121433 12 6 -0.000113247 0.000840154 0.001041054 13 6 -0.000231819 -0.000477355 0.000237918 14 1 0.000110078 -0.000090106 -0.000341075 15 1 0.000134755 -0.000043423 -0.000215887 16 1 -0.000081675 0.000073137 -0.000152747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041054 RMS 0.000348845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499164 RMS 0.000166105 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= -4.60D-05 DEPred=-6.40D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 8.4853D-01 2.7473D-01 Trust test= 7.19D-01 RLast= 9.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00219 0.00241 0.00763 0.01420 0.01721 Eigenvalues --- 0.03001 0.03069 0.03072 0.03480 0.04326 Eigenvalues --- 0.04347 0.05611 0.05677 0.07521 0.09050 Eigenvalues --- 0.12674 0.12765 0.15429 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16066 0.20423 0.21992 Eigenvalues --- 0.22024 0.23143 0.25765 0.28521 0.31576 Eigenvalues --- 0.31854 0.31854 0.31863 0.32517 0.33872 Eigenvalues --- 0.33875 0.33875 0.33875 0.34153 0.36237 Eigenvalues --- 0.60481 0.64820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.18906776D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78448 0.21552 Iteration 1 RMS(Cart)= 0.00385459 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93469 -0.00016 -0.00305 0.00390 0.00085 2.93555 R2 2.05018 -0.00009 -0.00046 0.00036 -0.00010 2.05008 R3 2.05190 -0.00010 -0.00041 0.00025 -0.00016 2.05175 R4 2.84980 0.00035 0.00129 -0.00059 0.00070 2.85049 R5 2.05179 -0.00008 -0.00044 0.00034 -0.00010 2.05169 R6 2.05013 -0.00007 -0.00045 0.00040 -0.00006 2.05007 R7 2.85005 0.00029 0.00126 -0.00070 0.00056 2.85060 R8 2.48793 -0.00050 -0.00032 -0.00040 -0.00072 2.48720 R9 2.03542 -0.00009 -0.00045 0.00030 -0.00015 2.03527 R10 2.02858 -0.00010 -0.00042 0.00033 -0.00009 2.02849 R11 2.03099 -0.00009 -0.00028 0.00008 -0.00020 2.03079 R12 2.48789 -0.00047 -0.00035 -0.00032 -0.00067 2.48722 R13 2.03552 -0.00012 -0.00040 0.00016 -0.00024 2.03528 R14 2.02858 -0.00010 -0.00042 0.00034 -0.00009 2.02850 R15 2.03098 -0.00009 -0.00030 0.00011 -0.00019 2.03079 A1 1.90934 0.00015 0.00084 -0.00100 -0.00016 1.90918 A2 1.89047 0.00007 0.00096 -0.00100 -0.00004 1.89043 A3 1.94547 -0.00049 0.00025 -0.00201 -0.00177 1.94370 A4 1.87937 -0.00007 -0.00039 0.00070 0.00032 1.87969 A5 1.91984 0.00008 -0.00086 0.00062 -0.00024 1.91960 A6 1.91792 0.00027 -0.00079 0.00275 0.00196 1.91988 A7 1.89097 0.00002 0.00106 -0.00141 -0.00035 1.89062 A8 1.90917 0.00010 0.00082 -0.00077 0.00006 1.90923 A9 1.94390 -0.00023 -0.00001 -0.00056 -0.00057 1.94333 A10 1.87971 -0.00004 -0.00033 0.00043 0.00010 1.87981 A11 1.91901 0.00014 -0.00078 0.00179 0.00101 1.92002 A12 1.91973 0.00002 -0.00075 0.00052 -0.00023 1.91950 A13 2.17905 -0.00011 -0.00073 0.00070 -0.00004 2.17901 A14 2.01630 -0.00003 -0.00012 -0.00008 -0.00021 2.01609 A15 2.08758 0.00015 0.00090 -0.00047 0.00042 2.08799 A16 2.12626 0.00007 0.00049 -0.00020 0.00029 2.12654 A17 2.12596 0.00004 0.00012 -0.00005 0.00007 2.12604 A18 2.03096 -0.00011 -0.00061 0.00025 -0.00037 2.03059 A19 2.17943 -0.00017 -0.00051 0.00014 -0.00037 2.17906 A20 2.01609 0.00001 -0.00027 0.00029 0.00002 2.01611 A21 2.08737 0.00017 0.00084 -0.00029 0.00054 2.08792 A22 2.12609 0.00010 0.00044 0.00000 0.00043 2.12652 A23 2.12609 0.00002 0.00017 -0.00020 -0.00004 2.12605 A24 2.03101 -0.00012 -0.00061 0.00021 -0.00040 2.03060 D1 1.09948 -0.00005 -0.00060 -0.00034 -0.00094 1.09855 D2 -3.13914 -0.00003 0.00007 -0.00105 -0.00098 -3.14012 D3 -1.01330 -0.00009 -0.00032 -0.00129 -0.00161 -1.01491 D4 -3.13973 -0.00001 -0.00006 -0.00061 -0.00067 -3.14039 D5 -1.09516 0.00001 0.00061 -0.00132 -0.00071 -1.09587 D6 1.03068 -0.00005 0.00022 -0.00156 -0.00134 1.02934 D7 -1.02764 0.00007 -0.00025 0.00089 0.00064 -1.02701 D8 1.01692 0.00009 0.00042 0.00018 0.00059 1.01751 D9 -3.14042 0.00003 0.00003 -0.00006 -0.00004 -3.14046 D10 2.00468 0.00009 0.00866 -0.01208 -0.00342 2.00127 D11 -1.11089 -0.00015 0.00408 -0.01879 -0.01471 -1.12560 D12 -0.11636 0.00017 0.00802 -0.00990 -0.00188 -0.11823 D13 3.05126 -0.00007 0.00344 -0.01661 -0.01317 3.03809 D14 -2.18252 0.00004 0.00949 -0.01281 -0.00331 -2.18584 D15 0.98509 -0.00020 0.00491 -0.01952 -0.01461 0.97048 D16 -2.00488 -0.00009 0.00024 0.00167 0.00191 -2.00297 D17 1.11178 0.00012 0.00307 0.00884 0.01191 1.12368 D18 2.18200 -0.00005 -0.00057 0.00261 0.00204 2.18404 D19 -0.98453 0.00015 0.00226 0.00978 0.01204 -0.97249 D20 0.11482 -0.00010 0.00076 0.00068 0.00144 0.11627 D21 -3.05170 0.00010 0.00359 0.00785 0.01144 -3.04026 D22 3.11924 0.00030 0.00321 0.00613 0.00934 3.12858 D23 -0.02081 0.00000 0.00125 0.00121 0.00246 -0.01836 D24 0.00353 0.00009 0.00028 -0.00132 -0.00103 0.00250 D25 -3.13652 -0.00021 -0.00168 -0.00624 -0.00792 3.13874 D26 -3.11940 -0.00031 -0.00501 -0.00427 -0.00928 -3.12868 D27 0.02062 0.00001 -0.00344 0.00166 -0.00178 0.01884 D28 -0.00482 -0.00006 -0.00026 0.00270 0.00244 -0.00238 D29 3.13520 0.00026 0.00131 0.00863 0.00994 -3.13804 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.014641 0.001800 NO RMS Displacement 0.003856 0.001200 NO Predicted change in Energy=-1.116028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379600 -0.377507 -2.005502 2 6 0 -0.019032 -1.128473 -0.705397 3 1 0 1.459862 -0.378649 -2.105244 4 1 0 -0.030614 -0.919633 -2.852054 5 1 0 0.390055 -0.585829 0.141327 6 1 0 -1.099354 -1.128653 -0.606382 7 6 0 0.498432 -2.545411 -0.709152 8 6 0 -0.257999 -3.622246 -0.732526 9 1 0 1.570570 -2.647740 -0.705474 10 1 0 0.162738 -4.609695 -0.745938 11 1 0 -1.330896 -3.560947 -0.734348 12 6 0 -0.136270 1.039950 -2.001552 13 6 0 0.621281 2.115977 -1.976687 14 1 0 -1.208291 1.143501 -2.006625 15 1 0 0.201550 3.103859 -1.963299 16 1 0 1.694114 2.053563 -1.974091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553425 0.000000 3 H 1.084857 2.170008 0.000000 4 H 1.085738 2.156823 1.752685 0.000000 5 H 2.156938 1.085705 2.496897 3.041171 0.000000 6 H 2.170037 1.084850 3.059196 2.495784 1.752731 7 C 2.528725 1.508475 2.751050 2.741364 2.138930 8 C 3.543350 2.505343 3.918714 3.442124 3.225434 9 H 2.874446 2.198865 2.668405 3.187154 2.522334 10 H 4.420966 3.486200 4.629470 4.253195 4.126792 11 H 3.830916 2.763830 4.449124 3.626563 3.546802 12 C 1.508417 2.528996 2.137945 2.138804 2.740822 13 C 2.505335 3.542970 2.634939 3.225859 3.440815 14 H 2.198832 2.875656 3.073386 2.521547 3.187317 15 H 3.486171 4.420815 3.705585 4.127017 4.251915 16 H 2.763880 3.830118 2.446984 3.547591 3.625183 6 7 8 9 10 6 H 0.000000 7 C 2.137916 0.000000 8 C 2.634729 1.316172 0.000000 9 H 3.073425 1.077016 2.072211 0.000000 10 H 3.705402 2.091724 1.073431 2.415139 0.000000 11 H 2.446639 2.092460 1.074648 3.041922 1.825088 12 C 2.752612 3.863672 4.833355 4.265229 5.795210 13 C 3.919942 4.832212 5.937026 5.020969 6.852712 14 H 2.671185 4.266663 5.023816 4.877353 6.047174 15 H 4.631169 5.794417 6.853209 6.044603 7.809122 16 H 4.449785 4.917345 6.129195 4.871026 6.946400 11 12 13 14 15 11 H 0.000000 12 C 4.919471 0.000000 13 C 6.130406 1.316182 0.000000 14 H 4.874993 1.077023 2.072182 0.000000 15 H 6.948262 2.091723 1.073435 2.415063 0.000000 16 H 6.496951 2.092479 1.074650 3.041911 1.825099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544368 -0.169007 -0.527701 2 6 0 -0.544364 0.170423 0.527088 3 1 0 0.648912 -1.246148 -0.603554 4 1 0 0.210587 0.199018 -1.493089 5 1 0 -0.210212 -0.196439 1.492754 6 1 0 -0.649998 1.247524 0.601897 7 6 0 -1.869942 -0.453782 0.168332 8 6 0 -2.957050 0.218178 -0.146269 9 1 0 -1.890185 -1.530606 0.166159 10 1 0 -3.873597 -0.276765 -0.405553 11 1 0 -2.976864 1.292623 -0.152889 12 6 0 1.870514 0.453648 -0.168592 13 6 0 2.956541 -0.219491 0.147263 14 1 0 1.892302 1.530450 -0.167449 15 1 0 3.873585 0.274483 0.406655 16 1 0 2.975075 -1.293957 0.154342 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9137022 1.3634744 1.3462856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0844738824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004241 -0.000027 0.000091 Ang= -0.49 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692533511 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117044 -0.000385907 0.000159748 2 6 -0.000114610 0.000349055 -0.000213668 3 1 -0.000055523 0.000018371 0.000029641 4 1 0.000022808 0.000119634 0.000078648 5 1 0.000000970 -0.000116504 -0.000069034 6 1 0.000054456 0.000003400 -0.000013116 7 6 0.000217796 -0.000235529 0.000306896 8 6 0.000009143 0.000078137 0.000095844 9 1 -0.000035997 0.000062138 -0.000120447 10 1 -0.000077078 0.000024433 -0.000074370 11 1 -0.000005242 -0.000054034 -0.000068718 12 6 -0.000246078 0.000265060 -0.000295761 13 6 -0.000010880 -0.000088998 -0.000144150 14 1 0.000038739 -0.000064840 0.000150236 15 1 0.000079897 -0.000027210 0.000081447 16 1 0.000004554 0.000052793 0.000096806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385907 RMS 0.000142066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197470 RMS 0.000068600 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= -7.53D-06 DEPred=-1.12D-05 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 8.4853D-01 1.1339D-01 Trust test= 6.75D-01 RLast= 3.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.00241 0.00761 0.01421 0.01970 Eigenvalues --- 0.03056 0.03069 0.03117 0.04048 0.04326 Eigenvalues --- 0.04508 0.05594 0.05649 0.07819 0.09036 Eigenvalues --- 0.12667 0.12853 0.15559 0.15995 0.15999 Eigenvalues --- 0.16000 0.16003 0.16071 0.20968 0.21817 Eigenvalues --- 0.21998 0.22668 0.25572 0.28517 0.31260 Eigenvalues --- 0.31853 0.31854 0.31867 0.32594 0.33873 Eigenvalues --- 0.33875 0.33875 0.33878 0.34076 0.36177 Eigenvalues --- 0.60481 0.64545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.18772824D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66902 0.25861 0.07237 Iteration 1 RMS(Cart)= 0.00118420 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93555 -0.00020 -0.00131 0.00022 -0.00109 2.93446 R2 2.05008 -0.00006 -0.00012 0.00000 -0.00012 2.04996 R3 2.05175 -0.00013 -0.00009 -0.00018 -0.00027 2.05148 R4 2.85049 0.00017 0.00020 0.00053 0.00073 2.85123 R5 2.05169 -0.00011 -0.00012 -0.00012 -0.00023 2.05145 R6 2.05007 -0.00006 -0.00013 0.00002 -0.00012 2.04995 R7 2.85060 0.00015 0.00024 0.00044 0.00067 2.85128 R8 2.48720 0.00000 0.00013 -0.00017 -0.00004 2.48716 R9 2.03527 -0.00004 -0.00010 -0.00001 -0.00011 2.03516 R10 2.02849 -0.00005 -0.00011 -0.00001 -0.00012 2.02837 R11 2.03079 0.00000 -0.00003 0.00004 0.00001 2.03080 R12 2.48722 -0.00001 0.00010 -0.00016 -0.00006 2.48717 R13 2.03528 -0.00005 -0.00006 -0.00005 -0.00011 2.03517 R14 2.02850 -0.00006 -0.00011 -0.00001 -0.00013 2.02837 R15 2.03079 0.00000 -0.00004 0.00005 0.00001 2.03080 A1 1.90918 0.00000 0.00033 -0.00012 0.00021 1.90940 A2 1.89043 0.00004 0.00033 0.00008 0.00042 1.89085 A3 1.94370 -0.00002 0.00067 -0.00084 -0.00017 1.94353 A4 1.87969 0.00001 -0.00024 0.00038 0.00015 1.87984 A5 1.91960 0.00001 -0.00021 0.00007 -0.00014 1.91946 A6 1.91988 -0.00005 -0.00091 0.00046 -0.00045 1.91943 A7 1.89062 0.00002 0.00047 -0.00013 0.00034 1.89096 A8 1.90923 -0.00002 0.00026 -0.00006 0.00020 1.90943 A9 1.94333 0.00004 0.00019 -0.00015 0.00003 1.94337 A10 1.87981 0.00002 -0.00014 0.00024 0.00010 1.87991 A11 1.92002 -0.00007 -0.00060 0.00002 -0.00058 1.91944 A12 1.91950 0.00000 -0.00017 0.00010 -0.00008 1.91942 A13 2.17901 -0.00012 -0.00023 -0.00033 -0.00056 2.17845 A14 2.01609 0.00000 0.00003 -0.00016 -0.00013 2.01596 A15 2.08799 0.00012 0.00016 0.00048 0.00064 2.08864 A16 2.12654 0.00005 0.00007 0.00024 0.00031 2.12685 A17 2.12604 0.00003 0.00002 0.00017 0.00019 2.12623 A18 2.03059 -0.00008 -0.00008 -0.00041 -0.00049 2.03010 A19 2.17906 -0.00013 -0.00005 -0.00054 -0.00058 2.17848 A20 2.01611 0.00001 -0.00010 -0.00004 -0.00013 2.01598 A21 2.08792 0.00013 0.00010 0.00056 0.00067 2.08859 A22 2.12652 0.00005 0.00000 0.00031 0.00032 2.12683 A23 2.12605 0.00003 0.00007 0.00012 0.00019 2.12624 A24 2.03060 -0.00008 -0.00007 -0.00043 -0.00050 2.03011 D1 1.09855 -0.00004 0.00011 -0.00099 -0.00088 1.09767 D2 -3.14012 -0.00001 0.00035 -0.00081 -0.00046 -3.14058 D3 -1.01491 0.00000 0.00042 -0.00083 -0.00041 -1.01531 D4 -3.14039 0.00000 0.00020 -0.00055 -0.00035 -3.14074 D5 -1.09587 0.00002 0.00044 -0.00037 0.00007 -1.09580 D6 1.02934 0.00004 0.00052 -0.00039 0.00013 1.02947 D7 -1.02701 -0.00004 -0.00030 -0.00044 -0.00074 -1.02775 D8 1.01751 -0.00002 -0.00006 -0.00027 -0.00032 1.01719 D9 -3.14046 0.00000 0.00002 -0.00029 -0.00027 -3.14073 D10 2.00127 -0.00005 0.00404 -0.00314 0.00090 2.00216 D11 -1.12560 0.00005 0.00624 -0.00230 0.00394 -1.12166 D12 -0.11823 -0.00004 0.00331 -0.00248 0.00083 -0.11740 D13 3.03809 0.00005 0.00551 -0.00164 0.00387 3.04197 D14 -2.18584 -0.00003 0.00428 -0.00328 0.00101 -2.18483 D15 0.97048 0.00006 0.00648 -0.00243 0.00405 0.97454 D16 -2.00297 0.00004 -0.00055 0.00202 0.00147 -2.00150 D17 1.12368 -0.00004 -0.00291 0.00132 -0.00159 1.12209 D18 2.18404 0.00003 -0.00087 0.00227 0.00141 2.18545 D19 -0.97249 -0.00006 -0.00323 0.00157 -0.00166 -0.97414 D20 0.11627 0.00005 -0.00022 0.00191 0.00169 0.11796 D21 -3.04026 -0.00004 -0.00258 0.00120 -0.00137 -3.04164 D22 3.12858 -0.00011 -0.00201 -0.00043 -0.00244 3.12614 D23 -0.01836 0.00001 -0.00039 -0.00007 -0.00046 -0.01882 D24 0.00250 -0.00002 0.00044 0.00031 0.00075 0.00324 D25 3.13874 0.00010 0.00206 0.00067 0.00273 3.14147 D26 -3.12868 0.00012 0.00139 0.00102 0.00241 -3.12627 D27 0.01884 -0.00003 -0.00057 0.00028 -0.00028 0.01856 D28 -0.00238 0.00002 -0.00089 0.00014 -0.00076 -0.00313 D29 -3.13804 -0.00013 -0.00285 -0.00060 -0.00345 -3.14149 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005194 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-1.674395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379966 -0.377971 -2.005012 2 6 0 -0.019022 -1.128031 -0.705181 3 1 0 1.460212 -0.378525 -2.104220 4 1 0 -0.029639 -0.920161 -2.851636 5 1 0 0.389793 -0.585451 0.141556 6 1 0 -1.099311 -1.128382 -0.606475 7 6 0 0.498760 -2.545233 -0.707893 8 6 0 -0.258072 -3.621730 -0.732631 9 1 0 1.570871 -2.647266 -0.705184 10 1 0 0.161960 -4.609391 -0.747444 11 1 0 -1.330958 -3.560190 -0.736037 12 6 0 -0.136676 1.039619 -2.001991 13 6 0 0.621003 2.115542 -1.978159 14 1 0 -1.208712 1.142527 -2.003876 15 1 0 0.201724 3.103520 -1.963189 16 1 0 1.693845 2.053190 -1.975571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552849 0.000000 3 H 1.084792 2.169609 0.000000 4 H 1.085596 2.156523 1.752614 0.000000 5 H 2.156594 1.085581 2.496423 3.040914 0.000000 6 H 2.169628 1.084789 3.058870 2.495657 1.752642 7 C 2.528568 1.508831 2.751135 2.741477 2.138735 8 C 3.542319 2.505282 3.918180 3.441052 3.225357 9 H 2.873588 2.199054 2.667721 3.186186 2.522498 10 H 4.419720 3.486318 4.628880 4.251441 4.127267 11 H 3.829371 2.763608 4.448095 3.624768 3.546862 12 C 1.508803 2.528688 2.138138 2.138713 2.740951 13 C 2.505280 3.542721 2.634489 3.225181 3.441223 14 H 2.199047 2.873569 3.073568 2.522616 3.184965 15 H 3.486302 4.420106 3.705175 4.127091 4.251333 16 H 2.763637 3.829879 2.446298 3.546647 3.625632 6 7 8 9 10 6 H 0.000000 7 C 2.138127 0.000000 8 C 2.634461 1.316151 0.000000 9 H 3.073536 1.076959 2.072527 0.000000 10 H 3.705145 2.091829 1.073369 2.415938 0.000000 11 H 2.446249 2.092558 1.074655 3.042203 1.824762 12 C 2.752156 3.863888 4.832617 4.265037 5.794341 13 C 3.919700 4.832323 5.936363 5.020663 6.852015 14 H 2.668656 4.265514 5.021745 4.875983 6.044992 15 H 4.630590 5.794171 6.852349 6.043896 7.808241 16 H 4.449556 4.917391 6.128589 4.870656 6.945859 11 12 13 14 15 11 H 0.000000 12 C 4.918048 0.000000 13 C 6.129189 1.316152 0.000000 14 H 4.872156 1.076965 2.072505 0.000000 15 H 6.946946 2.091820 1.073368 2.415881 0.000000 16 H 6.495839 2.092566 1.074656 3.042194 1.824766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543918 -0.169613 -0.527177 2 6 0 -0.544071 0.170643 0.527264 3 1 0 0.648870 -1.246723 -0.601970 4 1 0 0.210318 0.197473 -1.492827 5 1 0 -0.210184 -0.195626 1.493108 6 1 0 -0.649769 1.247726 0.601337 7 6 0 -1.870106 -0.453987 0.169440 8 6 0 -2.956491 0.218321 -0.146823 9 1 0 -1.889847 -1.530761 0.166780 10 1 0 -3.872901 -0.275997 -0.407517 11 1 0 -2.975629 1.292773 -0.155290 12 6 0 1.870330 0.453909 -0.168933 13 6 0 2.956459 -0.219288 0.146324 14 1 0 1.890706 1.530675 -0.165249 15 1 0 3.873189 0.274305 0.407266 16 1 0 2.975023 -1.293757 0.153790 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9090454 1.3637701 1.3465375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0940695476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 -0.000010 0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535252 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042668 -0.000053935 -0.000033173 2 6 -0.000037977 0.000033192 0.000027653 3 1 -0.000018314 0.000020954 0.000003703 4 1 0.000004347 0.000015523 0.000016469 5 1 0.000003653 -0.000011229 -0.000013289 6 1 0.000017458 -0.000008050 0.000000518 7 6 0.000023354 -0.000035084 0.000010903 8 6 0.000004075 0.000018542 -0.000005198 9 1 -0.000013767 0.000012390 0.000005139 10 1 -0.000013281 -0.000011068 -0.000007747 11 1 0.000002458 -0.000007640 0.000008291 12 6 -0.000040219 0.000044918 -0.000025151 13 6 -0.000002309 -0.000022324 0.000020554 14 1 0.000016371 -0.000015573 -0.000001645 15 1 0.000014368 0.000011729 0.000006389 16 1 -0.000002886 0.000007655 -0.000013416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053935 RMS 0.000020730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029917 RMS 0.000011319 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= -1.74D-06 DEPred=-1.67D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4853D-01 3.0565D-02 Trust test= 1.04D+00 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00240 0.00754 0.01424 0.01930 Eigenvalues --- 0.03053 0.03069 0.03189 0.04074 0.04324 Eigenvalues --- 0.04559 0.05562 0.05638 0.07774 0.09040 Eigenvalues --- 0.12667 0.12906 0.14827 0.15993 0.15999 Eigenvalues --- 0.16000 0.16002 0.16105 0.21056 0.21302 Eigenvalues --- 0.21996 0.22766 0.25591 0.28511 0.31252 Eigenvalues --- 0.31852 0.31854 0.31908 0.32598 0.33852 Eigenvalues --- 0.33874 0.33875 0.33875 0.34416 0.36400 Eigenvalues --- 0.60481 0.64219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.26719204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16209 -0.11159 -0.03898 -0.01152 Iteration 1 RMS(Cart)= 0.00040762 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93446 0.00003 0.00003 0.00005 0.00008 2.93454 R2 2.04996 -0.00002 0.00000 -0.00006 -0.00006 2.04990 R3 2.05148 -0.00002 -0.00003 -0.00005 -0.00008 2.05140 R4 2.85123 0.00003 0.00008 0.00005 0.00014 2.85136 R5 2.05145 -0.00001 -0.00002 -0.00003 -0.00005 2.05140 R6 2.04995 -0.00002 0.00000 -0.00006 -0.00006 2.04990 R7 2.85128 0.00002 0.00007 0.00003 0.00010 2.85138 R8 2.48716 0.00000 -0.00003 0.00004 0.00001 2.48718 R9 2.03516 -0.00001 0.00000 -0.00004 -0.00005 2.03511 R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 R12 2.48717 0.00000 -0.00002 0.00003 0.00001 2.48718 R13 2.03517 -0.00002 -0.00001 -0.00005 -0.00006 2.03511 R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R15 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 A1 1.90940 0.00001 -0.00002 0.00011 0.00009 1.90949 A2 1.89085 0.00000 0.00001 0.00006 0.00007 1.89092 A3 1.94353 -0.00001 -0.00013 0.00000 -0.00013 1.94341 A4 1.87984 0.00000 0.00006 0.00006 0.00012 1.87996 A5 1.91946 -0.00001 0.00001 -0.00014 -0.00012 1.91934 A6 1.91943 0.00000 0.00007 -0.00008 -0.00002 1.91941 A7 1.89096 0.00000 -0.00002 0.00001 -0.00001 1.89094 A8 1.90943 0.00000 -0.00001 0.00006 0.00005 1.90947 A9 1.94337 0.00001 -0.00002 0.00003 0.00000 1.94337 A10 1.87991 0.00000 0.00004 0.00004 0.00007 1.87998 A11 1.91944 0.00000 0.00000 -0.00002 -0.00002 1.91942 A12 1.91942 -0.00001 0.00002 -0.00011 -0.00009 1.91933 A13 2.17845 -0.00001 -0.00005 -0.00004 -0.00010 2.17835 A14 2.01596 0.00000 -0.00002 -0.00002 -0.00005 2.01591 A15 2.08864 0.00002 0.00008 0.00007 0.00014 2.08878 A16 2.12685 0.00002 0.00004 0.00010 0.00013 2.12698 A17 2.12623 0.00000 0.00003 -0.00003 0.00000 2.12623 A18 2.03010 -0.00002 -0.00007 -0.00007 -0.00014 2.02997 A19 2.17848 -0.00002 -0.00009 -0.00005 -0.00014 2.17835 A20 2.01598 0.00000 -0.00001 -0.00005 -0.00005 2.01593 A21 2.08859 0.00002 0.00009 0.00009 0.00018 2.08877 A22 2.12683 0.00002 0.00005 0.00010 0.00015 2.12698 A23 2.12624 0.00000 0.00002 -0.00003 -0.00001 2.12623 A24 2.03011 -0.00002 -0.00007 -0.00007 -0.00014 2.02997 D1 1.09767 -0.00001 -0.00016 -0.00045 -0.00061 1.09706 D2 -3.14058 -0.00001 -0.00013 -0.00037 -0.00050 -3.14108 D3 -1.01531 -0.00001 -0.00013 -0.00045 -0.00058 -1.01589 D4 -3.14074 0.00000 -0.00009 -0.00029 -0.00038 -3.14111 D5 -1.09580 0.00001 -0.00006 -0.00021 -0.00027 -1.09607 D6 1.02947 0.00000 -0.00006 -0.00029 -0.00035 1.02912 D7 -1.02775 0.00000 -0.00007 -0.00035 -0.00043 -1.02817 D8 1.01719 0.00000 -0.00004 -0.00028 -0.00032 1.01687 D9 -3.14073 0.00000 -0.00005 -0.00036 -0.00040 -3.14113 D10 2.00216 0.00000 -0.00049 -0.00021 -0.00070 2.00146 D11 -1.12166 0.00000 -0.00032 0.00004 -0.00028 -1.12194 D12 -0.11740 -0.00001 -0.00039 -0.00026 -0.00064 -0.11804 D13 3.04197 0.00000 -0.00022 0.00000 -0.00022 3.04174 D14 -2.18483 0.00000 -0.00051 -0.00019 -0.00071 -2.18553 D15 0.97454 0.00000 -0.00034 0.00006 -0.00028 0.97425 D16 -2.00150 0.00000 0.00032 -0.00008 0.00024 -2.00126 D17 1.12209 0.00000 0.00018 -0.00003 0.00014 1.12224 D18 2.18545 0.00000 0.00036 -0.00009 0.00027 2.18572 D19 -0.97414 0.00000 0.00022 -0.00005 0.00017 -0.97397 D20 0.11796 0.00000 0.00031 -0.00006 0.00025 0.11820 D21 -3.04164 0.00000 0.00016 -0.00002 0.00015 -3.04149 D22 3.12614 -0.00001 -0.00010 -0.00014 -0.00024 3.12590 D23 -0.01882 -0.00001 -0.00002 -0.00031 -0.00033 -0.01915 D24 0.00324 -0.00001 0.00005 -0.00019 -0.00013 0.00311 D25 3.14147 -0.00001 0.00013 -0.00036 -0.00023 3.14124 D26 -3.12627 0.00001 0.00019 0.00018 0.00036 -3.12590 D27 0.01856 0.00002 0.00005 0.00061 0.00065 0.01922 D28 -0.00313 0.00000 0.00001 -0.00009 -0.00007 -0.00321 D29 -3.14149 0.00001 -0.00013 0.00034 0.00022 -3.14127 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-4.034963D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3562 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.707 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9772 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.9751 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3438 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4021 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3467 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7109 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9758 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9746 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.816 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5061 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.67 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8596 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8239 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3162 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8179 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5072 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6672 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8586 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8245 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3167 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.8918 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.942 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -58.1731 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -179.9511 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.7849 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 58.9841 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.8855 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.2808 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -179.9503 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 114.7155 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -64.2663 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.7264 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 174.2918 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -125.1814 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 55.8368 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -114.6775 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 64.2911 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 125.217 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -55.8143 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 6.7584 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -174.2729 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.1146 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.0783 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1859 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.993 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.122 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0635 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1795 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379966 -0.377971 -2.005012 2 6 0 -0.019022 -1.128031 -0.705181 3 1 0 1.460212 -0.378525 -2.104220 4 1 0 -0.029639 -0.920161 -2.851636 5 1 0 0.389793 -0.585451 0.141556 6 1 0 -1.099311 -1.128382 -0.606475 7 6 0 0.498760 -2.545233 -0.707893 8 6 0 -0.258072 -3.621730 -0.732631 9 1 0 1.570871 -2.647266 -0.705184 10 1 0 0.161960 -4.609391 -0.747444 11 1 0 -1.330958 -3.560190 -0.736037 12 6 0 -0.136676 1.039619 -2.001991 13 6 0 0.621003 2.115542 -1.978159 14 1 0 -1.208712 1.142527 -2.003876 15 1 0 0.201724 3.103520 -1.963189 16 1 0 1.693845 2.053190 -1.975571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552849 0.000000 3 H 1.084792 2.169609 0.000000 4 H 1.085596 2.156523 1.752614 0.000000 5 H 2.156594 1.085581 2.496423 3.040914 0.000000 6 H 2.169628 1.084789 3.058870 2.495657 1.752642 7 C 2.528568 1.508831 2.751135 2.741477 2.138735 8 C 3.542319 2.505282 3.918180 3.441052 3.225357 9 H 2.873588 2.199054 2.667721 3.186186 2.522498 10 H 4.419720 3.486318 4.628880 4.251441 4.127267 11 H 3.829371 2.763608 4.448095 3.624768 3.546862 12 C 1.508803 2.528688 2.138138 2.138713 2.740951 13 C 2.505280 3.542721 2.634489 3.225181 3.441223 14 H 2.199047 2.873569 3.073568 2.522616 3.184965 15 H 3.486302 4.420106 3.705175 4.127091 4.251333 16 H 2.763637 3.829879 2.446298 3.546647 3.625632 6 7 8 9 10 6 H 0.000000 7 C 2.138127 0.000000 8 C 2.634461 1.316151 0.000000 9 H 3.073536 1.076959 2.072527 0.000000 10 H 3.705145 2.091829 1.073369 2.415938 0.000000 11 H 2.446249 2.092558 1.074655 3.042203 1.824762 12 C 2.752156 3.863888 4.832617 4.265037 5.794341 13 C 3.919700 4.832323 5.936363 5.020663 6.852015 14 H 2.668656 4.265514 5.021745 4.875983 6.044992 15 H 4.630590 5.794171 6.852349 6.043896 7.808241 16 H 4.449556 4.917391 6.128589 4.870656 6.945859 11 12 13 14 15 11 H 0.000000 12 C 4.918048 0.000000 13 C 6.129189 1.316152 0.000000 14 H 4.872156 1.076965 2.072505 0.000000 15 H 6.946946 2.091820 1.073368 2.415881 0.000000 16 H 6.495839 2.092566 1.074656 3.042194 1.824766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543918 -0.169613 -0.527177 2 6 0 -0.544071 0.170643 0.527264 3 1 0 0.648870 -1.246723 -0.601970 4 1 0 0.210318 0.197473 -1.492827 5 1 0 -0.210184 -0.195626 1.493108 6 1 0 -0.649769 1.247726 0.601337 7 6 0 -1.870106 -0.453987 0.169440 8 6 0 -2.956491 0.218321 -0.146823 9 1 0 -1.889847 -1.530761 0.166780 10 1 0 -3.872901 -0.275997 -0.407517 11 1 0 -2.975629 1.292773 -0.155290 12 6 0 1.870330 0.453909 -0.168933 13 6 0 2.956459 -0.219288 0.146324 14 1 0 1.890706 1.530675 -0.165249 15 1 0 3.873189 0.274305 0.407266 16 1 0 2.975023 -1.293757 0.153790 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9090454 1.3637701 1.3465375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09911 -1.05403 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75260 -0.65914 -0.63806 -0.61331 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49668 -0.48254 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28203 0.28621 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33424 0.34210 0.37388 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39232 0.43785 0.51323 0.53021 Alpha virt. eigenvalues -- 0.60385 0.60432 0.85538 0.90357 0.92874 Alpha virt. eigenvalues -- 0.94070 0.98692 1.00000 1.01560 1.01847 Alpha virt. eigenvalues -- 1.09460 1.10511 1.11893 1.12369 1.12460 Alpha virt. eigenvalues -- 1.19321 1.21504 1.27300 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36844 1.39494 1.39596 1.42244 Alpha virt. eigenvalues -- 1.43028 1.46177 1.62119 1.66282 1.72140 Alpha virt. eigenvalues -- 1.76265 1.81093 1.98567 2.16357 2.22782 Alpha virt. eigenvalues -- 2.52952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462985 0.234577 0.391659 0.382654 -0.049129 -0.043505 2 C 0.234577 5.462968 -0.043513 -0.049132 0.382660 0.391649 3 H 0.391659 -0.043513 0.499282 -0.022582 -0.001042 0.002814 4 H 0.382654 -0.049132 -0.022582 0.501008 0.003368 -0.001051 5 H -0.049129 0.382660 -0.001042 0.003368 0.500982 -0.022581 6 H -0.043505 0.391649 0.002814 -0.001051 -0.022581 0.499291 7 C -0.082179 0.273831 -0.000109 0.000962 -0.045512 -0.049621 8 C 0.000765 -0.080076 0.000183 0.000916 0.000948 0.001783 9 H -0.000140 -0.040153 0.001406 0.000208 -0.000553 0.002211 10 H -0.000070 0.002628 0.000000 -0.000010 -0.000059 0.000055 11 H 0.000056 -0.001947 0.000003 0.000061 0.000057 0.002262 12 C 0.273792 -0.082153 -0.049625 -0.045519 0.000959 -0.000100 13 C -0.080062 0.000762 0.001784 0.000946 0.000916 0.000182 14 H -0.040153 -0.000139 0.002211 -0.000552 0.000209 0.001403 15 H 0.002628 -0.000070 0.000055 -0.000059 -0.000010 0.000000 16 H -0.001946 0.000056 0.002261 0.000057 0.000061 0.000003 7 8 9 10 11 12 1 C -0.082179 0.000765 -0.000140 -0.000070 0.000056 0.273792 2 C 0.273831 -0.080076 -0.040153 0.002628 -0.001947 -0.082153 3 H -0.000109 0.000183 0.001406 0.000000 0.000003 -0.049625 4 H 0.000962 0.000916 0.000208 -0.000010 0.000061 -0.045519 5 H -0.045512 0.000948 -0.000553 -0.000059 0.000057 0.000959 6 H -0.049621 0.001783 0.002211 0.000055 0.002262 -0.000100 7 C 5.268826 0.544566 0.398243 -0.051155 -0.054801 0.004459 8 C 0.544566 5.195564 -0.040995 0.396019 0.399799 -0.000055 9 H 0.398243 -0.040995 0.459328 -0.002116 0.002310 -0.000032 10 H -0.051155 0.396019 -0.002116 0.466145 -0.021660 0.000001 11 H -0.054801 0.399799 0.002310 -0.021660 0.469514 -0.000001 12 C 0.004459 -0.000055 -0.000032 0.000001 -0.000001 5.268827 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544583 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398243 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051159 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054801 13 14 15 16 1 C -0.080062 -0.040153 0.002628 -0.001946 2 C 0.000762 -0.000139 -0.000070 0.000056 3 H 0.001784 0.002211 0.000055 0.002261 4 H 0.000946 -0.000552 -0.000059 0.000057 5 H 0.000916 0.000209 -0.000010 0.000061 6 H 0.000182 0.001403 0.000000 0.000003 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544583 0.398243 -0.051159 -0.054801 13 C 5.195545 -0.040997 0.396021 0.399798 14 H -0.040997 0.459337 -0.002117 0.002310 15 H 0.396021 -0.002117 0.466148 -0.021660 16 H 0.399798 0.002310 -0.021660 0.469514 Mulliken charges: 1 1 C -0.451932 2 C -0.451948 3 H 0.215212 4 H 0.228724 5 H 0.228725 6 H 0.215205 7 C -0.207423 8 C -0.419419 9 H 0.220283 10 H 0.210223 11 H 0.204347 12 C -0.207418 13 C -0.419424 14 H 0.220275 15 H 0.210222 16 H 0.204347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007996 2 C -0.008017 7 C 0.012860 8 C -0.004849 12 C 0.012858 13 C -0.004856 Electronic spatial extent (au): = 910.3133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8992 YY= -36.1952 ZZ= -42.0928 XY= -0.0360 XZ= 1.6267 YZ= -0.2410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= 2.8672 ZZ= -3.0305 XY= -0.0360 XZ= 1.6267 YZ= -0.2410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0014 ZZZ= 0.0011 XYY= -0.0005 XXY= -0.0027 XXZ= -0.0032 XZZ= -0.0011 YZZ= 0.0015 YYZ= -0.0006 XYZ= 0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2130 YYYY= -93.2249 ZZZZ= -87.8007 XXXY= 3.9350 XXXZ= 36.2046 YYYX= -1.7140 YYYZ= -0.1355 ZZZX= 1.0219 ZZZY= -1.3288 XXYY= -183.2104 XXZZ= -217.9135 YYZZ= -33.4066 XXYZ= 1.2166 YYXZ= 0.6222 ZZXY= -0.2032 N-N= 2.130940695476D+02 E-N=-9.643630766292D+02 KE= 2.312829157392D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|IR511|26-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.37 99657668,-0.3779705298,-2.0050117125|C,-0.0190220567,-1.1280305397,-0. 7051811751|H,1.4602118301,-0.3785247289,-2.1042200969|H,-0.0296386975, -0.9201613169,-2.8516361793|H,0.3897927349,-0.5854506322,0.1415562872| H,-1.0993111932,-1.1283824096,-0.6064745745|C,0.4987603438,-2.54523339 34,-0.7078933089|C,-0.2580717818,-3.6217303135,-0.7326311149|H,1.57087 14242,-2.6472657005,-0.7051838556|H,0.1619595866,-4.6093914852,-0.7474 444752|H,-1.3309580742,-3.5601903311,-0.7360368369|C,-0.1366757108,1.0 396189956,-2.0019906522|C,0.6210032343,2.1155424117,-1.9781585308|H,-1 .2087115217,1.1425267175,-2.0038759247|H,0.2017243654,3.1035204039,-1. 9631887251|H,1.6938452299,2.0531900722,-1.9755712346||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6925353|RMSD=8.547e-009|RMSF=2.073e-005|Dip ole=-0.0000658,-0.0000196,-0.0000003|Quadrupole=2.1335038,0.564926,-2. 6984298,-0.0480592,0.2012718,0.4406306|PG=C01 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 13:02:17 2013.