Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3000. 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\DFTanti2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606728969 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0109 ********************************************************************** 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) (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 -- -10.18930 -10.18903 -10.18841 -10.18823 -10.17755 Alpha occ. eigenvalues -- -10.17730 -0.80851 -0.76492 -0.70963 -0.62081 Alpha occ. eigenvalues -- -0.55382 -0.54623 -0.47431 -0.45455 -0.43609 Alpha occ. eigenvalues -- -0.40031 -0.39883 -0.38403 -0.35003 -0.33698 Alpha occ. eigenvalues -- -0.31454 -0.25939 -0.25006 Alpha virt. eigenvalues -- 0.02383 0.02831 0.10646 0.10723 0.12750 Alpha virt. eigenvalues -- 0.14072 0.14956 0.15132 0.18083 0.18530 Alpha virt. eigenvalues -- 0.18889 0.20149 0.25585 0.28868 0.30557 Alpha virt. eigenvalues -- 0.37292 0.37982 0.49007 0.50645 0.52717 Alpha virt. eigenvalues -- 0.53787 0.55300 0.59326 0.59533 0.60260 Alpha virt. eigenvalues -- 0.65102 0.67054 0.68131 0.69193 0.70760 Alpha virt. eigenvalues -- 0.73721 0.77604 0.79056 0.82658 0.84090 Alpha virt. eigenvalues -- 0.85883 0.86587 0.89363 0.89919 0.91908 Alpha virt. eigenvalues -- 0.92321 0.95240 0.96247 0.98989 1.10355 Alpha virt. eigenvalues -- 1.16864 1.19332 1.28502 1.30288 1.34182 Alpha virt. eigenvalues -- 1.37289 1.46331 1.48880 1.61049 1.61890 Alpha virt. eigenvalues -- 1.67761 1.71506 1.76704 1.83328 1.88424 Alpha virt. eigenvalues -- 1.91659 1.97041 1.99026 2.00545 2.00986 Alpha virt. eigenvalues -- 2.09537 2.13386 2.18915 2.21002 2.25420 Alpha virt. eigenvalues -- 2.31821 2.34646 2.41808 2.46177 2.50655 Alpha virt. eigenvalues -- 2.60911 2.63723 2.77432 2.78617 2.83988 Alpha virt. eigenvalues -- 2.92017 4.10516 4.13037 4.18947 4.31782 Alpha virt. eigenvalues -- 4.38372 4.50877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057473 0.352784 0.368123 0.363933 -0.042984 -0.039874 2 C 0.352784 5.058410 -0.039974 -0.043130 0.363674 0.368598 3 H 0.368123 -0.039974 0.599906 -0.031953 -0.004603 0.005501 4 H 0.363933 -0.043130 -0.031953 0.595729 0.006023 -0.004606 5 H -0.042984 0.363674 -0.004603 0.006023 0.596988 -0.032414 6 H -0.039874 0.368598 0.005501 -0.004606 -0.032414 0.599931 7 C -0.046254 0.376907 -0.002626 -0.000513 -0.032465 -0.038875 8 C -0.002620 -0.031939 0.000149 0.001945 0.001295 -0.006047 9 H -0.001149 -0.054046 0.003750 -0.000064 -0.001924 0.004856 10 H -0.000117 0.004831 0.000004 -0.000072 -0.000210 0.000063 11 H 0.000321 -0.012903 0.000025 0.000153 0.000208 0.007148 12 C 0.376506 -0.045160 -0.038956 -0.033296 -0.000152 -0.003260 13 C -0.031199 -0.001607 -0.005817 0.000321 0.001442 0.000177 14 H -0.055145 -0.001558 0.004880 -0.001104 -0.000040 0.004246 15 H 0.004851 -0.000131 0.000070 -0.000212 -0.000060 0.000005 16 H -0.013150 0.000304 0.007260 0.000241 0.000096 0.000019 7 8 9 10 11 12 1 C -0.046254 -0.002620 -0.001149 -0.000117 0.000321 0.376506 2 C 0.376907 -0.031939 -0.054046 0.004831 -0.012903 -0.045160 3 H -0.002626 0.000149 0.003750 0.000004 0.000025 -0.038956 4 H -0.000513 0.001945 -0.000064 -0.000072 0.000153 -0.033296 5 H -0.032465 0.001295 -0.001924 -0.000210 0.000208 -0.000152 6 H -0.038875 -0.006047 0.004856 0.000063 0.007148 -0.003260 7 C 4.793201 0.686444 0.364773 -0.026271 -0.034144 0.004701 8 C 0.686444 5.002886 -0.044278 0.363732 0.368332 -0.000019 9 H 0.364773 -0.044278 0.602144 -0.007163 0.005514 -0.000042 10 H -0.026271 0.363732 -0.007163 0.574391 -0.045002 0.000002 11 H -0.034144 0.368332 0.005514 -0.045002 0.575762 -0.000019 12 C 0.004701 -0.000019 -0.000042 0.000002 -0.000019 4.791591 13 C -0.000060 -0.000002 0.000003 0.000000 0.000000 0.685750 14 H -0.000011 0.000001 0.000005 0.000000 0.000001 0.364496 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026122 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.033602 13 14 15 16 1 C -0.031199 -0.055145 0.004851 -0.013150 2 C -0.001607 -0.001558 -0.000131 0.000304 3 H -0.005817 0.004880 0.000070 0.007260 4 H 0.000321 -0.001104 -0.000212 0.000241 5 H 0.001442 -0.000040 -0.000060 0.000096 6 H 0.000177 0.004246 0.000005 0.000019 7 C -0.000060 -0.000011 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000003 0.000005 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 0.000000 0.000000 12 C 0.685750 0.364496 -0.026122 -0.033602 13 C 5.005829 -0.044395 0.363426 0.368147 14 H -0.044395 0.603408 -0.007146 0.005516 15 H 0.363426 -0.007146 0.574849 -0.045047 16 H 0.368147 0.005516 -0.045047 0.575499 Mulliken charges: 1 1 C -0.291499 2 C -0.295060 3 H 0.134264 4 H 0.146606 5 H 0.145127 6 H 0.134535 7 C -0.044795 8 C -0.339878 9 H 0.127622 10 H 0.135811 11 H 0.134606 12 C -0.042416 13 C -0.342014 14 H 0.126847 15 H 0.135514 16 H 0.134732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010630 2 C -0.015398 7 C 0.082826 8 C -0.069462 12 C 0.084431 13 C -0.071768 Electronic spatial extent (au): = 910.4442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0106 Y= -0.0054 Z= 0.0107 Tot= 0.0160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6561 YY= -35.6770 ZZ= -40.6477 XY= -0.1299 XZ= 1.1100 YZ= -0.3560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3292 YY= 2.6500 ZZ= -2.3208 XY= -0.1299 XZ= 1.1100 YZ= -0.3560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3907 YYY= -0.0221 ZZZ= 0.1634 XYY= -0.0209 XXY= -0.3777 XXZ= -0.5716 XZZ= -0.2378 YZZ= -0.0187 YYZ= 0.0602 XYZ= 0.7146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.7434 YYYY= -102.8609 ZZZZ= -86.1614 XXXY= 2.3708 XXXZ= 27.0175 YYYX= -1.1480 YYYZ= -0.4534 ZZZX= -0.3671 ZZZY= -1.3946 XXYY= -184.4804 XXZZ= -211.4603 YYZZ= -34.2829 XXYZ= 0.8570 YYXZ= 0.0882 ZZXY= 0.0577 N-N= 2.118209416133D+02 E-N=-9.655301043899D+02 KE= 2.320834460946D+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 0.002326808 0.028816158 -0.020203364 2 6 -0.002329865 -0.028627741 0.020549299 3 1 -0.011978904 -0.002648169 -0.000837020 4 1 0.005723108 0.002278638 0.009925114 5 1 -0.005980979 -0.002510274 -0.009868189 6 1 0.011934866 0.002650033 0.000449633 7 6 -0.004004646 0.022302672 0.004574254 8 6 -0.003975247 -0.018379433 -0.000852647 9 1 -0.005505241 -0.003730728 -0.001055239 10 1 -0.000717975 0.006765971 -0.000440337 11 1 0.006667426 0.002321543 0.000929494 12 6 0.004361088 -0.022290537 -0.003400443 13 6 0.004012722 0.018467540 -0.000194670 14 1 0.005483136 0.003635594 -0.000139590 15 1 0.000748550 -0.006731516 0.000351183 16 1 -0.006764847 -0.002319751 0.000212522 ------------------------------------------------------------------- Cartesian Forces: Max 0.028816158 RMS 0.010332352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022171778 RMS 0.005508370 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=-7.72818860D-03 EMin= 2.36824088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03684926 RMS(Int)= 0.00048804 Iteration 2 RMS(Cart)= 0.00066675 RMS(Int)= 0.00022313 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.02217 0.00000 0.06694 0.06694 2.90200 R2 2.11110 -0.01197 0.00000 -0.03669 -0.03669 2.07441 R3 2.11109 -0.01113 0.00000 -0.03411 -0.03411 2.07697 R4 2.91018 -0.01141 0.00000 -0.03896 -0.03896 2.87122 R5 2.11115 -0.01129 0.00000 -0.03460 -0.03460 2.07656 R6 2.11115 -0.01196 0.00000 -0.03665 -0.03665 2.07450 R7 2.91018 -0.01134 0.00000 -0.03872 -0.03872 2.87146 R8 2.50562 0.00631 0.00000 0.01030 0.01030 2.51592 R9 2.07542 -0.00529 0.00000 -0.01527 -0.01527 2.06015 R10 2.07542 -0.00658 0.00000 -0.01899 -0.01899 2.05643 R11 2.07542 -0.00654 0.00000 -0.01887 -0.01887 2.05655 R12 2.50562 0.00635 0.00000 0.01037 0.01037 2.51599 R13 2.07542 -0.00522 0.00000 -0.01508 -0.01508 2.06034 R14 2.07542 -0.00656 0.00000 -0.01893 -0.01893 2.05649 R15 2.07542 -0.00660 0.00000 -0.01904 -0.01904 2.05638 A1 1.93251 -0.00132 0.00000 -0.00369 -0.00432 1.92819 A2 1.93257 -0.00414 0.00000 -0.02992 -0.03031 1.90226 A3 1.93230 0.00698 0.00000 0.03810 0.03795 1.97025 A4 1.88832 -0.00015 0.00000 -0.02351 -0.02393 1.86440 A5 1.88829 -0.00152 0.00000 0.00633 0.00613 1.89442 A6 1.88831 0.00007 0.00000 0.01250 0.01288 1.90119 A7 1.93220 -0.00400 0.00000 -0.02918 -0.02955 1.90266 A8 1.93222 -0.00137 0.00000 -0.00412 -0.00474 1.92748 A9 1.93271 0.00677 0.00000 0.03695 0.03681 1.96951 A10 1.88842 -0.00015 0.00000 -0.02289 -0.02329 1.86513 A11 1.88840 0.00004 0.00000 0.01176 0.01212 1.90052 A12 1.88837 -0.00136 0.00000 0.00730 0.00711 1.89548 A13 2.14180 0.00753 0.00000 0.03306 0.03297 2.17477 A14 1.99956 0.00050 0.00000 0.00892 0.00883 2.00838 A15 2.14183 -0.00803 0.00000 -0.04198 -0.04206 2.09977 A16 2.14180 -0.00042 0.00000 -0.00250 -0.00250 2.13929 A17 2.14183 -0.00267 0.00000 -0.01594 -0.01594 2.12589 A18 1.99956 0.00309 0.00000 0.01845 0.01845 2.01800 A19 2.14180 0.00785 0.00000 0.03448 0.03444 2.17624 A20 1.99956 0.00022 0.00000 0.00746 0.00742 2.00698 A21 2.14183 -0.00807 0.00000 -0.04194 -0.04198 2.09986 A22 2.14180 -0.00044 0.00000 -0.00265 -0.00265 2.13915 A23 2.14183 -0.00265 0.00000 -0.01578 -0.01578 2.12606 A24 1.99956 0.00309 0.00000 0.01843 0.01843 2.01798 D1 1.04715 0.00373 0.00000 0.05199 0.05158 1.09872 D2 3.14136 0.00003 0.00000 0.00150 0.00150 -3.14032 D3 -1.04735 0.00187 0.00000 0.03216 0.03218 -1.01517 D4 -3.14152 -0.00004 0.00000 0.00047 0.00048 -3.14104 D5 -1.04731 -0.00373 0.00000 -0.05002 -0.04959 -1.09690 D6 1.04717 -0.00190 0.00000 -0.01936 -0.01892 1.02825 D7 -1.04715 0.00192 0.00000 0.02151 0.02107 -1.02609 D8 1.04706 -0.00177 0.00000 -0.02898 -0.02901 1.01805 D9 3.14154 0.00006 0.00000 0.00168 0.00167 -3.13998 D10 2.09230 0.00062 0.00000 -0.00016 -0.00030 2.09200 D11 -1.04927 0.00098 0.00000 0.01611 0.01618 -1.03309 D12 -0.02827 -0.00108 0.00000 -0.02320 -0.02348 -0.05175 D13 3.11335 -0.00071 0.00000 -0.00692 -0.00701 3.10634 D14 -2.07023 -0.00013 0.00000 -0.00552 -0.00540 -2.07563 D15 1.07138 0.00024 0.00000 0.01076 0.01108 1.08247 D16 -1.97100 -0.00077 0.00000 -0.02348 -0.02330 -1.99430 D17 1.17061 -0.00132 0.00000 -0.04771 -0.04784 1.12277 D18 2.19168 -0.00004 0.00000 -0.01786 -0.01791 2.17377 D19 -0.94989 -0.00059 0.00000 -0.04209 -0.04245 -0.99234 D20 0.14951 0.00084 0.00000 -0.00104 -0.00070 0.14881 D21 -2.99206 0.00029 0.00000 -0.02527 -0.02524 -3.01730 D22 -3.14157 -0.00078 0.00000 -0.02565 -0.02543 3.11619 D23 0.00003 -0.00073 0.00000 -0.02440 -0.02418 -0.02415 D24 0.00000 -0.00019 0.00000 0.00055 0.00032 0.00032 D25 -3.14159 -0.00014 0.00000 0.00179 0.00157 -3.14002 D26 -3.14157 0.00042 0.00000 0.01468 0.01454 -3.12703 D27 0.00003 0.00039 0.00000 0.01377 0.01362 0.01365 D28 0.00000 0.00003 0.00000 -0.00291 -0.00276 -0.00277 D29 -3.14159 -0.00001 0.00000 -0.00383 -0.00368 3.13792 Item Value Threshold Converged? Maximum Force 0.022172 0.000450 NO RMS Force 0.005508 0.000300 NO Maximum Displacement 0.098043 0.001800 NO RMS Displacement 0.036616 0.001200 NO Predicted change in Energy=-4.028919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382626 -0.365346 -1.965615 2 6 0 -0.022549 -1.140883 -0.703609 3 1 0 1.475495 -0.337772 -2.065096 4 1 0 -0.003977 -0.892689 -2.849040 5 1 0 0.363317 -0.613644 0.179927 6 1 0 -1.115564 -1.169151 -0.605472 7 6 0 0.502080 -2.566919 -0.693654 8 6 0 -0.263776 -3.654705 -0.745798 9 1 0 1.587904 -2.659495 -0.663368 10 1 0 0.148828 -4.661567 -0.759935 11 1 0 -1.349679 -3.590592 -0.778304 12 6 0 -0.139599 1.061436 -1.975534 13 6 0 0.627030 2.148562 -2.031020 14 1 0 -1.224230 1.155371 -1.916639 15 1 0 0.216017 3.156177 -2.022921 16 1 0 1.711823 2.083284 -2.086864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535671 0.000000 3 H 1.097733 2.177790 0.000000 4 H 1.099088 2.159820 1.763899 0.000000 5 H 2.159949 1.098867 2.520550 3.063889 0.000000 6 H 2.177307 1.097776 3.087925 2.519058 1.764237 7 C 2.545404 1.519511 2.792398 2.775758 2.144220 8 C 3.567306 2.525722 3.970851 3.481359 3.240102 9 H 2.900286 2.213901 2.714382 3.229993 2.529083 10 H 4.468315 3.525303 4.707302 4.311862 4.161132 11 H 3.848741 2.787101 4.496474 3.657533 3.565779 12 C 1.519383 2.545919 2.138769 2.144764 2.775759 13 C 2.526606 3.606164 2.627339 3.211935 3.547903 14 H 2.212909 2.861514 3.088693 2.559870 3.169434 15 H 3.525928 4.501358 3.714262 4.138138 4.368729 16 H 2.788772 3.913654 2.432660 3.518706 3.772298 6 7 8 9 10 6 H 0.000000 7 C 2.139697 0.000000 8 C 2.631199 1.331365 0.000000 9 H 3.087590 1.090183 2.103796 0.000000 10 H 3.717460 2.125260 1.088215 2.467500 0.000000 11 H 2.438864 2.117566 1.088279 3.083755 1.841968 12 C 2.793761 3.901273 4.875414 4.307130 5.857784 13 C 4.009494 4.903052 6.010261 5.090300 6.944219 14 H 2.671024 4.281505 5.042833 4.902242 6.087694 15 H 4.742440 5.882399 6.946176 6.128009 7.919392 16 H 4.557079 5.002889 6.214979 4.953346 7.049589 11 12 13 14 15 11 H 0.000000 12 C 4.953688 0.000000 13 C 6.197948 1.331405 0.000000 14 H 4.882183 1.090283 2.103966 0.000000 15 H 7.037001 2.125241 1.088249 2.467557 0.000000 16 H 6.578601 2.117623 1.088189 3.083894 1.841907 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 0.547249 -0.184778 -0.481702 2 6 0 -0.557423 0.187671 0.517931 3 1 0 0.682028 -1.273633 -0.517020 4 1 0 0.239563 0.130469 -1.488649 5 1 0 -0.249922 -0.126846 1.524921 6 1 0 -0.692532 1.276576 0.551765 7 6 0 -1.893440 -0.456535 0.187822 8 6 0 -2.984999 0.211709 -0.178896 9 1 0 -1.908541 -1.545025 0.246636 10 1 0 -3.919630 -0.285742 -0.430333 11 1 0 -2.996732 1.297783 -0.247153 12 6 0 1.884157 0.457099 -0.151250 13 6 0 3.003062 -0.214977 0.111435 14 1 0 1.877518 1.547010 -0.123567 15 1 0 3.940105 0.280785 0.357315 16 1 0 3.036511 -1.302513 0.094050 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0621405 1.3344821 1.3143683 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2862743387 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\DFTanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.016685 0.001070 -0.000651 Ang= 1.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611182966 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0104 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 -0.000916650 0.010915822 -0.004602312 2 6 0.001210081 -0.010815077 0.004957450 3 1 0.000197028 -0.001761531 0.000450501 4 1 0.000123960 -0.001314909 0.000339791 5 1 -0.000333843 0.001318905 -0.000219715 6 1 -0.000183317 0.001687009 -0.000741923 7 6 -0.002262277 0.009428930 -0.001449071 8 6 -0.000478291 -0.003827787 -0.000162559 9 1 0.000660179 -0.001900134 -0.000258670 10 1 0.000957821 0.001118733 0.000535180 11 1 -0.000240316 0.000980362 -0.000053849 12 6 0.002228698 -0.009363949 0.001313903 13 6 0.000431548 0.003724677 0.000232073 14 1 -0.000673199 0.001959348 -0.000076329 15 1 -0.001001454 -0.001168061 -0.000334391 16 1 0.000280033 -0.000982338 0.000069921 ------------------------------------------------------------------- Cartesian Forces: Max 0.010915822 RMS 0.003321812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005916120 RMS 0.001399251 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= -4.45D-03 DEPred=-4.03D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2927D-01 Trust test= 1.11D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00763 0.01437 0.01453 Eigenvalues --- 0.03067 0.03069 0.03069 0.03088 0.04140 Eigenvalues --- 0.04151 0.05506 0.05511 0.08849 0.09369 Eigenvalues --- 0.12852 0.12938 0.14739 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16053 0.21377 0.21952 Eigenvalues --- 0.22000 0.22702 0.25583 0.28519 0.31847 Eigenvalues --- 0.31854 0.31854 0.31967 0.33045 0.33822 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.36373 Eigenvalues --- 0.60279 0.60482 RFO step: Lambda=-7.25030255D-04 EMin= 2.36739306D-03 Quartic linear search produced a step of 0.17901. Iteration 1 RMS(Cart)= 0.03203819 RMS(Int)= 0.00054005 Iteration 2 RMS(Cart)= 0.00083348 RMS(Int)= 0.00008362 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00008362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90200 0.00332 0.01198 0.00580 0.01778 2.91978 R2 2.07441 0.00011 -0.00657 0.00383 -0.00274 2.07168 R3 2.07697 0.00031 -0.00611 0.00435 -0.00176 2.07522 R4 2.87122 -0.00591 -0.00697 -0.02068 -0.02765 2.84356 R5 2.07656 0.00034 -0.00619 0.00448 -0.00171 2.07485 R6 2.07450 0.00007 -0.00656 0.00369 -0.00287 2.07162 R7 2.87146 -0.00592 -0.00693 -0.02072 -0.02765 2.84381 R8 2.51592 0.00126 0.00184 0.00152 0.00336 2.51927 R9 2.06015 0.00081 -0.00273 0.00424 0.00151 2.06166 R10 2.05643 -0.00068 -0.00340 -0.00058 -0.00398 2.05245 R11 2.05655 0.00030 -0.00338 0.00279 -0.00058 2.05597 R12 2.51599 0.00112 0.00186 0.00123 0.00309 2.51908 R13 2.06034 0.00084 -0.00270 0.00431 0.00161 2.06194 R14 2.05649 -0.00070 -0.00339 -0.00068 -0.00407 2.05243 R15 2.05638 0.00033 -0.00341 0.00293 -0.00048 2.05590 A1 1.92819 -0.00089 -0.00077 -0.01138 -0.01231 1.91588 A2 1.90226 -0.00054 -0.00543 -0.00741 -0.01294 1.88932 A3 1.97025 -0.00101 0.00679 -0.00844 -0.00164 1.96862 A4 1.86440 -0.00015 -0.00428 0.00059 -0.00405 1.86035 A5 1.89442 0.00160 0.00110 0.01732 0.01837 1.91279 A6 1.90119 0.00106 0.00230 0.01010 0.01244 1.91362 A7 1.90266 -0.00053 -0.00529 -0.00699 -0.01238 1.89028 A8 1.92748 -0.00089 -0.00085 -0.01207 -0.01306 1.91442 A9 1.96951 -0.00108 0.00659 -0.00876 -0.00215 1.96737 A10 1.86513 -0.00014 -0.00417 0.00090 -0.00363 1.86150 A11 1.90052 0.00114 0.00217 0.01145 0.01365 1.91416 A12 1.89548 0.00157 0.00127 0.01631 0.01752 1.91300 A13 2.17477 0.00127 0.00590 0.00372 0.00957 2.18434 A14 2.00838 0.00127 0.00158 0.00975 0.01128 2.01966 A15 2.09977 -0.00253 -0.00753 -0.01304 -0.02062 2.07915 A16 2.13929 -0.00116 -0.00045 -0.00827 -0.00874 2.13055 A17 2.12589 -0.00041 -0.00285 -0.00143 -0.00430 2.12158 A18 2.01800 0.00157 0.00330 0.00971 0.01299 2.03099 A19 2.17624 0.00116 0.00616 0.00292 0.00906 2.18529 A20 2.00698 0.00138 0.00133 0.01056 0.01186 2.01883 A21 2.09986 -0.00253 -0.00751 -0.01326 -0.02080 2.07905 A22 2.13915 -0.00119 -0.00047 -0.00845 -0.00893 2.13021 A23 2.12606 -0.00040 -0.00282 -0.00137 -0.00421 2.12185 A24 2.01798 0.00159 0.00330 0.00982 0.01310 2.03108 D1 1.09872 0.00104 0.00923 0.01113 0.02019 1.11892 D2 -3.14032 0.00003 0.00027 0.00109 0.00136 -3.13897 D3 -1.01517 0.00066 0.00576 0.00726 0.01296 -1.00221 D4 -3.14104 0.00002 0.00009 0.00088 0.00096 -3.14007 D5 -1.09690 -0.00098 -0.00888 -0.00917 -0.01787 -1.11477 D6 1.02825 -0.00035 -0.00339 -0.00300 -0.00627 1.02198 D7 -1.02609 0.00033 0.00377 0.00295 0.00660 -1.01949 D8 1.01805 -0.00067 -0.00519 -0.00710 -0.01224 1.00581 D9 -3.13998 -0.00004 0.00030 -0.00093 -0.00063 -3.14062 D10 2.09200 0.00001 -0.00005 -0.00881 -0.00883 2.08317 D11 -1.03309 -0.00014 0.00290 -0.02431 -0.02144 -1.05453 D12 -0.05175 0.00067 -0.00420 -0.00107 -0.00522 -0.05697 D13 3.10634 0.00052 -0.00125 -0.01657 -0.01783 3.08851 D14 -2.07563 -0.00059 -0.00097 -0.01667 -0.01763 -2.09326 D15 1.08247 -0.00074 0.00198 -0.03217 -0.03024 1.05223 D16 -1.99430 -0.00020 -0.00417 -0.05751 -0.06171 -2.05601 D17 1.12277 -0.00002 -0.00856 -0.03767 -0.04621 1.07656 D18 2.17377 0.00037 -0.00321 -0.05092 -0.05412 2.11965 D19 -0.99234 0.00055 -0.00760 -0.03109 -0.03862 -1.03096 D20 0.14881 -0.00093 -0.00012 -0.06708 -0.06727 0.08154 D21 -3.01730 -0.00075 -0.00452 -0.04725 -0.05177 -3.06907 D22 3.11619 0.00053 -0.00455 0.02743 0.02284 3.13903 D23 -0.02415 0.00018 -0.00433 0.01444 0.01007 -0.01408 D24 0.00032 0.00029 0.00006 0.00631 0.00641 0.00674 D25 -3.14002 -0.00006 0.00028 -0.00668 -0.00636 3.13681 D26 -3.12703 -0.00044 0.00260 -0.02187 -0.01922 3.13693 D27 0.01365 -0.00016 0.00244 -0.01124 -0.00876 0.00489 D28 -0.00277 -0.00025 -0.00049 -0.00538 -0.00591 -0.00868 D29 3.13792 0.00003 -0.00066 0.00525 0.00455 -3.14072 Item Value Threshold Converged? Maximum Force 0.005916 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.132837 0.001800 NO RMS Displacement 0.032041 0.001200 NO Predicted change in Energy=-4.769275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388839 -0.357362 -1.978799 2 6 0 -0.027850 -1.148674 -0.718852 3 1 0 1.481566 -0.348481 -2.066610 4 1 0 0.007723 -0.889327 -2.860679 5 1 0 0.351436 -0.616705 0.163573 6 1 0 -1.120757 -1.158965 -0.633855 7 6 0 0.491803 -2.560980 -0.721182 8 6 0 -0.266089 -3.657734 -0.722037 9 1 0 1.577686 -2.665877 -0.731081 10 1 0 0.163208 -4.655392 -0.726096 11 1 0 -1.352392 -3.599199 -0.708010 12 6 0 -0.128823 1.055542 -1.977503 13 6 0 0.629071 2.151766 -2.007166 14 1 0 -1.214368 1.161192 -1.945889 15 1 0 0.199775 3.149418 -2.008858 16 1 0 1.714917 2.092846 -2.039900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545080 0.000000 3 H 1.096286 2.176028 0.000000 4 H 1.098157 2.157765 1.759339 0.000000 5 H 2.158336 1.097963 2.514528 3.055906 0.000000 6 H 2.174931 1.096255 3.079246 2.510959 1.759912 7 C 2.539318 1.504877 2.772176 2.757935 2.140724 8 C 3.591774 2.520348 3.976598 3.508966 3.226996 9 H 2.880868 2.209026 2.676416 3.186864 2.550137 10 H 4.482548 3.511927 4.699418 4.331728 4.139799 11 H 3.893109 2.785606 4.521535 3.718508 3.543721 12 C 1.504750 2.540269 2.138357 2.140364 2.758852 13 C 2.520762 3.603360 2.642256 3.219131 3.528969 14 H 2.208475 2.872094 3.092207 2.556360 3.172143 15 H 3.512002 4.493276 3.725804 4.132063 4.350418 16 H 2.786707 3.910224 2.452599 3.532923 3.749138 6 7 8 9 10 6 H 0.000000 7 C 2.138603 0.000000 8 C 2.642363 1.333143 0.000000 9 H 3.092220 1.090982 2.093649 0.000000 10 H 3.725866 2.120038 1.086109 2.441095 0.000000 11 H 2.452324 2.116395 1.087970 3.075220 1.847408 12 C 2.773692 3.878499 4.879550 4.279567 5.853723 13 C 3.988587 4.886980 6.016906 5.073258 6.942303 14 H 2.667082 4.273815 5.061531 4.890580 6.100677 15 H 4.711328 5.861062 6.943361 6.111383 7.909607 16 H 4.537872 4.989301 6.223369 4.937335 7.047879 11 12 13 14 15 11 H 0.000000 12 C 4.977484 0.000000 13 C 6.219936 1.333038 0.000000 14 H 4.920642 1.091133 2.093624 0.000000 15 H 7.045939 2.119735 1.086097 2.440658 0.000000 16 H 6.601643 2.116428 1.087936 3.075310 1.847421 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 0.558221 -0.206186 -0.484937 2 6 0 -0.561441 0.208066 0.495891 3 1 0 0.673903 -1.296320 -0.476656 4 1 0 0.244299 0.068105 -1.500892 5 1 0 -0.247797 -0.064375 1.512221 6 1 0 -0.677768 1.298072 0.484527 7 6 0 -1.880684 -0.443892 0.180925 8 6 0 -2.995172 0.203820 -0.159158 9 1 0 -1.895221 -1.533432 0.235090 10 1 0 -3.921658 -0.318681 -0.378813 11 1 0 -3.026378 1.289580 -0.221059 12 6 0 1.878461 0.443787 -0.170652 13 6 0 3.000321 -0.205822 0.139874 14 1 0 1.888140 1.534378 -0.203662 15 1 0 3.928288 0.316329 0.353982 16 1 0 3.035954 -1.292295 0.183602 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3016767 1.3357036 1.3150883 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5866346495 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\DFTanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.017034 0.000015 -0.000405 Ang= 1.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611684247 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0102 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 -0.000302308 0.001400220 -0.000162405 2 6 0.000471148 -0.001440868 0.000189499 3 1 0.001117788 -0.000171579 0.000098902 4 1 -0.000402463 -0.000574123 -0.000760314 5 1 0.000364371 0.000633506 0.000835562 6 1 -0.001116951 0.000148621 -0.000043057 7 6 -0.000362321 0.000525924 0.000260710 8 6 -0.000243281 0.000010197 0.000353485 9 1 0.000542085 -0.000193829 -0.000248089 10 1 0.000461766 -0.000364300 -0.000148177 11 1 -0.000430128 0.000036049 -0.000158412 12 6 0.000077349 -0.000609523 -0.000458148 13 6 0.000292730 0.000030848 -0.000124141 14 1 -0.000471563 0.000230519 0.000117684 15 1 -0.000442304 0.000381666 0.000272032 16 1 0.000444083 -0.000043327 -0.000025133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440868 RMS 0.000510325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001251195 RMS 0.000371628 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= -5.01D-04 DEPred=-4.77D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9693D-01 Trust test= 1.05D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00763 0.01412 0.01459 Eigenvalues --- 0.03067 0.03069 0.03070 0.03151 0.04143 Eigenvalues --- 0.04154 0.05531 0.05552 0.08339 0.09306 Eigenvalues --- 0.12841 0.12915 0.14207 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16081 0.21122 0.21945 Eigenvalues --- 0.22002 0.22642 0.25868 0.28519 0.31845 Eigenvalues --- 0.31854 0.31854 0.32191 0.33120 0.33869 Eigenvalues --- 0.33875 0.33875 0.33875 0.33973 0.37267 Eigenvalues --- 0.60120 0.60483 RFO step: Lambda=-5.08286009D-05 EMin= 2.36161906D-03 Quartic linear search produced a step of 0.05891. Iteration 1 RMS(Cart)= 0.01002470 RMS(Int)= 0.00005832 Iteration 2 RMS(Cart)= 0.00007709 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91978 0.00125 0.00105 0.00440 0.00544 2.92522 R2 2.07168 0.00110 -0.00016 0.00330 0.00314 2.07482 R3 2.07522 0.00103 -0.00010 0.00307 0.00296 2.07818 R4 2.84356 0.00003 -0.00163 0.00023 -0.00140 2.84216 R5 2.07485 0.00110 -0.00010 0.00331 0.00321 2.07806 R6 2.07162 0.00111 -0.00017 0.00332 0.00315 2.07477 R7 2.84381 -0.00002 -0.00163 0.00005 -0.00158 2.84223 R8 2.51927 0.00038 0.00020 0.00070 0.00090 2.52018 R9 2.06166 0.00056 0.00009 0.00156 0.00164 2.06330 R10 2.05245 0.00052 -0.00023 0.00148 0.00125 2.05370 R11 2.05597 0.00043 -0.00003 0.00114 0.00111 2.05708 R12 2.51908 0.00047 0.00018 0.00086 0.00104 2.52012 R13 2.06194 0.00050 0.00009 0.00135 0.00145 2.06339 R14 2.05243 0.00053 -0.00024 0.00151 0.00127 2.05370 R15 2.05590 0.00045 -0.00003 0.00119 0.00116 2.05707 A1 1.91588 -0.00017 -0.00072 -0.00179 -0.00252 1.91336 A2 1.88932 -0.00001 -0.00076 -0.00063 -0.00139 1.88793 A3 1.96862 -0.00014 -0.00010 -0.00044 -0.00054 1.96808 A4 1.86035 0.00004 -0.00024 0.00069 0.00043 1.86078 A5 1.91279 0.00022 0.00108 0.00154 0.00262 1.91541 A6 1.91362 0.00007 0.00073 0.00068 0.00141 1.91503 A7 1.89028 -0.00007 -0.00073 -0.00119 -0.00193 1.88835 A8 1.91442 -0.00010 -0.00077 -0.00088 -0.00165 1.91277 A9 1.96737 -0.00008 -0.00013 -0.00003 -0.00016 1.96721 A10 1.86150 0.00001 -0.00021 0.00005 -0.00019 1.86131 A11 1.91416 0.00010 0.00080 0.00072 0.00152 1.91568 A12 1.91300 0.00015 0.00103 0.00131 0.00234 1.91534 A13 2.18434 0.00029 0.00056 0.00151 0.00206 2.18640 A14 2.01966 0.00000 0.00066 0.00013 0.00078 2.02045 A15 2.07915 -0.00029 -0.00121 -0.00172 -0.00295 2.07620 A16 2.13055 -0.00038 -0.00051 -0.00230 -0.00282 2.12773 A17 2.12158 0.00018 -0.00025 0.00110 0.00084 2.12242 A18 2.03099 0.00020 0.00077 0.00128 0.00204 2.03303 A19 2.18529 0.00017 0.00053 0.00096 0.00147 2.18676 A20 2.01883 0.00011 0.00070 0.00068 0.00136 2.02019 A21 2.07905 -0.00027 -0.00123 -0.00169 -0.00294 2.07611 A22 2.13021 -0.00035 -0.00053 -0.00211 -0.00264 2.12757 A23 2.12185 0.00015 -0.00025 0.00095 0.00069 2.12254 A24 2.03108 0.00019 0.00077 0.00122 0.00199 2.03307 D1 1.11892 0.00007 0.00119 0.00028 0.00147 1.12038 D2 -3.13897 -0.00001 0.00008 -0.00080 -0.00072 -3.13969 D3 -1.00221 0.00005 0.00076 0.00022 0.00098 -1.00122 D4 -3.14007 0.00001 0.00006 -0.00022 -0.00016 -3.14024 D5 -1.11477 -0.00007 -0.00105 -0.00130 -0.00235 -1.11712 D6 1.02198 0.00000 -0.00037 -0.00028 -0.00064 1.02134 D7 -1.01949 0.00001 0.00039 -0.00009 0.00030 -1.01919 D8 1.00581 -0.00007 -0.00072 -0.00117 -0.00189 1.00392 D9 -3.14062 -0.00001 -0.00004 -0.00014 -0.00018 -3.14080 D10 2.08317 -0.00013 -0.00052 -0.00816 -0.00868 2.07449 D11 -1.05453 0.00005 -0.00126 0.00619 0.00493 -1.04960 D12 -0.05697 0.00003 -0.00031 -0.00667 -0.00697 -0.06394 D13 3.08851 0.00021 -0.00105 0.00768 0.00664 3.09516 D14 -2.09326 -0.00019 -0.00104 -0.00878 -0.00982 -2.10308 D15 1.05223 0.00000 -0.00178 0.00557 0.00379 1.05602 D16 -2.05601 0.00002 -0.00364 -0.01033 -0.01397 -2.06997 D17 1.07656 -0.00011 -0.00272 -0.02051 -0.02324 1.05333 D18 2.11965 0.00010 -0.00319 -0.00929 -0.01247 2.10718 D19 -1.03096 -0.00003 -0.00228 -0.01947 -0.02174 -1.05271 D20 0.08154 -0.00006 -0.00396 -0.01053 -0.01450 0.06704 D21 -3.06907 -0.00018 -0.00305 -0.02071 -0.02377 -3.09284 D22 3.13903 -0.00020 0.00135 -0.01017 -0.00883 3.13020 D23 -0.01408 0.00008 0.00059 -0.00057 0.00002 -0.01406 D24 0.00674 -0.00007 0.00038 0.00032 0.00070 0.00743 D25 3.13681 0.00021 -0.00037 0.00992 0.00954 -3.13683 D26 3.13693 0.00033 -0.00113 0.01578 0.01464 -3.13161 D27 0.00489 0.00011 -0.00052 0.00790 0.00738 0.01226 D28 -0.00868 0.00014 -0.00035 0.00098 0.00064 -0.00804 D29 -3.14072 -0.00008 0.00027 -0.00690 -0.00663 3.13584 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.041080 0.001800 NO RMS Displacement 0.010019 0.001200 NO Predicted change in Energy=-2.756234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391384 -0.357074 -1.984510 2 6 0 -0.030495 -1.148969 -0.723121 3 1 0 1.486217 -0.350679 -2.066918 4 1 0 0.012685 -0.891790 -2.867721 5 1 0 0.346794 -0.613863 0.160377 6 1 0 -1.125414 -1.156669 -0.642328 7 6 0 0.488861 -2.560496 -0.722909 8 6 0 -0.266983 -3.659172 -0.710528 9 1 0 1.575170 -2.666483 -0.751906 10 1 0 0.167280 -4.655346 -0.721603 11 1 0 -1.353853 -3.603654 -0.686271 12 6 0 -0.126472 1.054969 -1.985362 13 6 0 0.630052 2.153061 -2.003312 14 1 0 -1.212630 1.161883 -1.952597 15 1 0 0.196339 3.149489 -1.993688 16 1 0 1.716811 2.096860 -2.030547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547961 0.000000 3 H 1.097949 2.177952 0.000000 4 H 1.099725 2.160396 1.762210 0.000000 5 H 2.160665 1.099662 2.515630 3.059126 0.000000 6 H 2.177495 1.097923 3.082158 2.513524 1.762491 7 C 2.540907 1.504041 2.772070 2.758902 2.142372 8 C 3.600045 2.521349 3.982415 3.519956 3.226315 9 H 2.872984 2.209488 2.664605 3.172943 2.560160 10 H 4.485566 3.511951 4.698897 4.335213 4.140496 11 H 3.907884 2.788926 4.533655 3.739031 3.542297 12 C 1.504008 2.541615 2.140856 2.141913 2.759199 13 C 2.521526 3.602585 2.646843 3.224820 3.523869 14 H 2.209323 2.872123 3.095915 2.560551 3.170132 15 H 3.511995 4.488044 3.730994 4.138792 4.338830 16 H 2.789385 3.911246 2.458646 3.540754 3.745011 6 7 8 9 10 6 H 0.000000 7 C 2.140820 0.000000 8 C 2.646521 1.333620 0.000000 9 H 3.095917 1.091852 2.093005 0.000000 10 H 3.730695 2.119390 1.086771 2.436934 0.000000 11 H 2.458018 2.117809 1.088557 3.075999 1.849635 12 C 2.773620 3.878661 4.885495 4.273898 5.855859 13 C 3.986007 4.886408 6.021463 5.068262 6.943439 14 H 2.664600 4.273559 5.067499 4.885681 6.104069 15 H 4.702787 5.856994 6.943992 6.104812 7.907876 16 H 4.537714 4.990866 6.229750 4.934007 7.050296 11 12 13 14 15 11 H 0.000000 12 C 4.989676 0.000000 13 C 6.229787 1.333588 0.000000 14 H 4.932937 1.091899 2.092960 0.000000 15 H 7.051055 2.119267 1.086769 2.436691 0.000000 16 H 6.613011 2.117846 1.088552 3.076017 1.849654 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 0.560547 -0.213819 -0.487116 2 6 0 -0.561382 0.215147 0.489329 3 1 0 0.673310 -1.305686 -0.462552 4 1 0 0.245009 0.046829 -1.507848 5 1 0 -0.245652 -0.044044 1.510304 6 1 0 -0.674990 1.306856 0.462873 7 6 0 -1.879917 -0.440402 0.182961 8 6 0 -2.999720 0.201677 -0.152175 9 1 0 -1.889845 -1.531199 0.229907 10 1 0 -3.922085 -0.328990 -0.372873 11 1 0 -3.037197 1.287689 -0.216436 12 6 0 1.879861 0.440246 -0.181096 13 6 0 3.000598 -0.202958 0.148593 14 1 0 1.889718 1.531251 -0.224163 15 1 0 3.923625 0.327085 0.368009 16 1 0 3.038179 -1.289138 0.209803 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2973607 1.3341552 1.3135996 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4759089800 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\DFTanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005692 -0.000015 -0.000118 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611707932 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0103 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 0.000066621 -0.000240082 -0.000367351 2 6 -0.000031500 0.000245161 0.000252174 3 1 0.000019880 0.000041356 0.000041237 4 1 0.000001177 -0.000086057 -0.000006074 5 1 0.000008811 0.000076313 0.000031527 6 1 -0.000025968 -0.000031637 0.000017413 7 6 -0.000033146 -0.000284075 -0.000431280 8 6 -0.000080160 0.000209478 -0.000089532 9 1 0.000024836 0.000076261 0.000142875 10 1 0.000047143 -0.000023234 0.000107421 11 1 0.000014798 -0.000054592 0.000047835 12 6 -0.000054758 0.000254837 0.000470529 13 6 0.000098962 -0.000194584 0.000130380 14 1 -0.000004540 -0.000067605 -0.000175911 15 1 -0.000038205 0.000028013 -0.000083927 16 1 -0.000013950 0.000050448 -0.000087316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470529 RMS 0.000153010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277141 RMS 0.000073874 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.37D-05 DEPred=-2.76D-05 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 8.4853D-01 1.6718D-01 Trust test= 8.59D-01 RLast= 5.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00248 0.00762 0.01406 0.01680 Eigenvalues --- 0.03026 0.03069 0.03089 0.03397 0.04147 Eigenvalues --- 0.04188 0.05539 0.05584 0.07999 0.09297 Eigenvalues --- 0.12829 0.12973 0.14221 0.15948 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.20750 0.21948 Eigenvalues --- 0.21999 0.22928 0.25847 0.28519 0.31532 Eigenvalues --- 0.31853 0.31854 0.31928 0.33014 0.33852 Eigenvalues --- 0.33874 0.33875 0.33875 0.33882 0.35742 Eigenvalues --- 0.60265 0.60481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.21071417D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86103 0.13897 Iteration 1 RMS(Cart)= 0.00247680 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92522 -0.00004 -0.00076 0.00110 0.00034 2.92556 R2 2.07482 0.00002 -0.00044 0.00062 0.00018 2.07501 R3 2.07818 0.00005 -0.00041 0.00066 0.00025 2.07843 R4 2.84216 0.00008 0.00019 0.00011 0.00031 2.84247 R5 2.07806 0.00007 -0.00045 0.00077 0.00032 2.07838 R6 2.07477 0.00003 -0.00044 0.00065 0.00021 2.07499 R7 2.84223 0.00007 0.00022 0.00005 0.00027 2.84249 R8 2.52018 -0.00010 -0.00013 0.00005 -0.00007 2.52010 R9 2.06330 0.00002 -0.00023 0.00032 0.00009 2.06339 R10 2.05370 0.00004 -0.00017 0.00035 0.00018 2.05388 R11 2.05708 -0.00002 -0.00015 0.00013 -0.00002 2.05706 R12 2.52012 -0.00007 -0.00014 0.00012 -0.00002 2.52010 R13 2.06339 -0.00001 -0.00020 0.00023 0.00002 2.06341 R14 2.05370 0.00004 -0.00018 0.00036 0.00018 2.05388 R15 2.05707 -0.00002 -0.00016 0.00015 -0.00001 2.05705 A1 1.91336 0.00007 0.00035 -0.00058 -0.00023 1.91313 A2 1.88793 0.00005 0.00019 0.00003 0.00022 1.88816 A3 1.96808 -0.00028 0.00007 -0.00119 -0.00111 1.96696 A4 1.86078 -0.00002 -0.00006 0.00044 0.00038 1.86116 A5 1.91541 0.00005 -0.00036 0.00015 -0.00022 1.91519 A6 1.91503 0.00015 -0.00020 0.00124 0.00105 1.91608 A7 1.88835 0.00002 0.00027 -0.00032 -0.00005 1.88830 A8 1.91277 0.00008 0.00023 0.00003 0.00026 1.91302 A9 1.96721 -0.00019 0.00002 -0.00066 -0.00064 1.96657 A10 1.86131 -0.00003 0.00003 0.00000 0.00002 1.86134 A11 1.91568 0.00010 -0.00021 0.00084 0.00063 1.91632 A12 1.91534 0.00002 -0.00033 0.00014 -0.00018 1.91516 A13 2.18640 0.00003 -0.00029 0.00058 0.00029 2.18669 A14 2.02045 -0.00009 -0.00011 -0.00038 -0.00049 2.01996 A15 2.07620 0.00007 0.00041 -0.00014 0.00027 2.07647 A16 2.12773 -0.00008 0.00039 -0.00096 -0.00057 2.12716 A17 2.12242 0.00010 -0.00012 0.00069 0.00057 2.12299 A18 2.03303 -0.00001 -0.00028 0.00027 -0.00001 2.03302 A19 2.18676 -0.00002 -0.00020 0.00026 0.00005 2.18681 A20 2.02019 -0.00005 -0.00019 -0.00011 -0.00030 2.01989 A21 2.07611 0.00008 0.00041 -0.00010 0.00030 2.07641 A22 2.12757 -0.00007 0.00037 -0.00083 -0.00046 2.12711 A23 2.12254 0.00008 -0.00010 0.00059 0.00049 2.12303 A24 2.03307 -0.00002 -0.00028 0.00024 -0.00004 2.03303 D1 1.12038 -0.00004 -0.00020 -0.00067 -0.00087 1.11951 D2 -3.13969 -0.00002 0.00010 -0.00083 -0.00073 -3.14042 D3 -1.00122 -0.00006 -0.00014 -0.00109 -0.00122 -1.00245 D4 -3.14024 0.00000 0.00002 -0.00044 -0.00041 -3.14065 D5 -1.11712 0.00002 0.00033 -0.00060 -0.00027 -1.11740 D6 1.02134 -0.00003 0.00009 -0.00085 -0.00076 1.02057 D7 -1.01919 0.00003 -0.00004 0.00039 0.00035 -1.01884 D8 1.00392 0.00006 0.00026 0.00022 0.00048 1.00441 D9 -3.14080 0.00001 0.00003 -0.00003 -0.00001 -3.14080 D10 2.07449 0.00002 0.00121 -0.00482 -0.00361 2.07087 D11 -1.04960 -0.00008 -0.00069 -0.00783 -0.00852 -1.05812 D12 -0.06394 0.00009 0.00097 -0.00336 -0.00239 -0.06633 D13 3.09516 -0.00001 -0.00092 -0.00637 -0.00729 3.08786 D14 -2.10308 0.00000 0.00137 -0.00470 -0.00334 -2.10642 D15 1.05602 -0.00010 -0.00053 -0.00771 -0.00824 1.04778 D16 -2.06997 -0.00005 0.00194 -0.00272 -0.00078 -2.07075 D17 1.05333 0.00006 0.00323 0.00146 0.00469 1.05802 D18 2.10718 -0.00002 0.00173 -0.00246 -0.00073 2.10645 D19 -1.05271 0.00009 0.00302 0.00171 0.00474 -1.04797 D20 0.06704 -0.00006 0.00201 -0.00304 -0.00102 0.06602 D21 -3.09284 0.00005 0.00330 0.00114 0.00445 -3.08839 D22 3.13020 0.00014 0.00123 0.00356 0.00479 3.13499 D23 -0.01406 0.00001 0.00000 0.00189 0.00189 -0.01217 D24 0.00743 0.00004 -0.00010 -0.00073 -0.00083 0.00660 D25 -3.13683 -0.00010 -0.00133 -0.00240 -0.00373 -3.14056 D26 -3.13161 -0.00012 -0.00203 -0.00168 -0.00371 -3.13532 D27 0.01226 0.00003 -0.00103 0.00075 -0.00027 0.01199 D28 -0.00804 -0.00002 -0.00009 0.00142 0.00133 -0.00671 D29 3.13584 0.00013 0.00092 0.00385 0.00477 3.14061 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010849 0.001800 NO RMS Displacement 0.002477 0.001200 NO Predicted change in Energy=-2.829323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390680 -0.357374 -1.986279 2 6 0 -0.029698 -1.148654 -0.723781 3 1 0 1.485530 -0.351041 -2.069753 4 1 0 0.010667 -0.892304 -2.868961 5 1 0 0.349406 -0.613334 0.159023 6 1 0 -1.124589 -1.155944 -0.641063 7 6 0 0.488883 -2.560618 -0.724968 8 6 0 -0.267222 -3.659040 -0.710542 9 1 0 1.575298 -2.666663 -0.751536 10 1 0 0.167412 -4.655186 -0.718384 11 1 0 -1.354070 -3.603820 -0.685098 12 6 0 -0.126728 1.055006 -1.985105 13 6 0 0.630144 2.152892 -2.000003 14 1 0 -1.213067 1.161881 -1.958338 15 1 0 0.196150 3.149320 -1.992448 16 1 0 1.716947 2.096947 -2.025706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548142 0.000000 3 H 1.098046 2.178014 0.000000 4 H 1.099859 2.160820 1.762646 0.000000 5 H 2.160911 1.099832 2.515356 3.059617 0.000000 6 H 2.177925 1.098036 3.082490 2.514327 1.762732 7 C 2.540636 1.504184 2.771999 2.758381 2.143084 8 C 3.600185 2.521632 3.982769 3.520060 3.226872 9 H 2.874147 2.209329 2.666057 3.174887 2.558924 10 H 4.486489 3.512071 4.699924 4.336914 4.139992 11 H 3.908533 2.789856 4.534442 3.739529 3.543639 12 C 1.504171 2.540959 2.140913 2.142918 2.758142 13 C 2.521700 3.600603 2.646929 3.226773 3.520257 14 H 2.209281 2.874555 3.095767 2.558600 3.174259 15 H 3.512091 4.486993 3.731087 4.139735 4.337036 16 H 2.790024 3.908927 2.459297 3.543741 3.740165 6 7 8 9 10 6 H 0.000000 7 C 2.140897 0.000000 8 C 2.646770 1.333580 0.000000 9 H 3.095782 1.091902 2.093173 0.000000 10 H 3.730943 2.119104 1.086865 2.436691 0.000000 11 H 2.459003 2.118097 1.088547 3.076341 1.849699 12 C 2.773171 3.878100 4.885333 4.274273 5.856397 13 C 3.984244 4.884961 6.020509 5.067553 6.943096 14 H 2.667462 4.274907 5.068816 4.887647 6.105855 15 H 4.701691 5.856243 6.943469 6.104717 7.907868 16 H 4.535733 4.989286 6.228802 4.933108 7.049925 11 12 13 14 15 11 H 0.000000 12 C 4.990095 0.000000 13 C 6.229431 1.333578 0.000000 14 H 4.934868 1.091912 2.093147 0.000000 15 H 7.051046 2.119069 1.086866 2.436590 0.000000 16 H 6.612649 2.118119 1.088546 3.076340 1.849708 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 0.560467 -0.211975 -0.489641 2 6 0 -0.560677 0.212994 0.489737 3 1 0 0.673377 -1.304009 -0.469198 4 1 0 0.244156 0.052858 -1.509199 5 1 0 -0.244092 -0.050889 1.509428 6 1 0 -0.674315 1.304924 0.468321 7 6 0 -1.879482 -0.440972 0.180464 8 6 0 -2.999658 0.202541 -0.150491 9 1 0 -1.890149 -1.531842 0.226709 10 1 0 -3.922915 -0.327590 -0.369197 11 1 0 -3.037670 1.288760 -0.210642 12 6 0 1.879768 0.440867 -0.180171 13 6 0 2.999610 -0.203492 0.150265 14 1 0 1.891188 1.531756 -0.226008 15 1 0 3.923263 0.326012 0.368822 16 1 0 3.036987 -1.289756 0.209980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2846349 1.3344337 1.3139730 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4733181219 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\anti2\DFTanti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001539 -0.000025 0.000024 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710253 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0103 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 0.000068310 -0.000107827 -0.000083474 2 6 -0.000058191 0.000108737 0.000029676 3 1 -0.000044489 0.000008111 0.000037183 4 1 0.000016193 0.000047752 0.000074190 5 1 -0.000004354 -0.000051157 -0.000063154 6 1 0.000042996 0.000000822 -0.000014454 7 6 0.000009770 -0.000111042 0.000065441 8 6 0.000003867 0.000087567 0.000012579 9 1 -0.000017189 0.000029290 -0.000014298 10 1 -0.000008968 0.000013761 -0.000009331 11 1 0.000017149 -0.000019174 -0.000010187 12 6 -0.000040809 0.000105566 -0.000048088 13 6 -0.000001684 -0.000089917 -0.000019676 14 1 0.000021341 -0.000026618 0.000017187 15 1 0.000012663 -0.000013347 0.000016465 16 1 -0.000016607 0.000017475 0.000009940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111042 RMS 0.000048495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088122 RMS 0.000026848 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= -2.32D-06 DEPred=-2.83D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8427D-02 Trust test= 8.20D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00232 0.00246 0.00760 0.01404 0.01853 Eigenvalues --- 0.03007 0.03069 0.03089 0.03639 0.04125 Eigenvalues --- 0.04243 0.05507 0.05557 0.08067 0.09277 Eigenvalues --- 0.12824 0.13063 0.14379 0.15384 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.20894 0.21758 Eigenvalues --- 0.21989 0.22370 0.25837 0.28518 0.31829 Eigenvalues --- 0.31853 0.31896 0.32140 0.33198 0.33848 Eigenvalues --- 0.33874 0.33875 0.33875 0.33888 0.36761 Eigenvalues --- 0.60327 0.60487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07230537D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87965 0.10227 0.01808 Iteration 1 RMS(Cart)= 0.00052498 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92556 -0.00004 -0.00014 -0.00006 -0.00020 2.92537 R2 2.07501 -0.00005 -0.00008 -0.00005 -0.00013 2.07488 R3 2.07843 -0.00009 -0.00008 -0.00015 -0.00023 2.07820 R4 2.84247 0.00001 -0.00001 0.00010 0.00008 2.84256 R5 2.07838 -0.00008 -0.00010 -0.00011 -0.00020 2.07818 R6 2.07499 -0.00005 -0.00008 -0.00004 -0.00012 2.07487 R7 2.84249 0.00001 0.00000 0.00008 0.00008 2.84258 R8 2.52010 -0.00007 -0.00001 -0.00012 -0.00013 2.51997 R9 2.06339 -0.00002 -0.00004 -0.00001 -0.00005 2.06335 R10 2.05388 -0.00001 -0.00004 0.00002 -0.00003 2.05385 R11 2.05706 -0.00002 -0.00002 -0.00003 -0.00005 2.05701 R12 2.52010 -0.00007 -0.00002 -0.00011 -0.00013 2.51997 R13 2.06341 -0.00002 -0.00003 -0.00003 -0.00006 2.06336 R14 2.05388 -0.00002 -0.00004 0.00001 -0.00003 2.05385 R15 2.05705 -0.00002 -0.00002 -0.00003 -0.00005 2.05701 A1 1.91313 0.00000 0.00007 -0.00013 -0.00006 1.91308 A2 1.88816 0.00002 0.00000 0.00012 0.00011 1.88827 A3 1.96696 -0.00005 0.00014 -0.00050 -0.00035 1.96661 A4 1.86116 0.00001 -0.00005 0.00036 0.00030 1.86146 A5 1.91519 0.00002 -0.00002 0.00003 0.00001 1.91520 A6 1.91608 0.00001 -0.00015 0.00017 0.00002 1.91609 A7 1.88830 0.00001 0.00004 -0.00001 0.00003 1.88833 A8 1.91302 0.00000 0.00000 0.00006 0.00006 1.91308 A9 1.96657 -0.00001 0.00008 -0.00019 -0.00011 1.96646 A10 1.86134 0.00001 0.00000 0.00018 0.00018 1.86152 A11 1.91632 -0.00001 -0.00010 -0.00006 -0.00016 1.91616 A12 1.91516 0.00001 -0.00002 0.00004 0.00002 1.91519 A13 2.18669 -0.00001 -0.00007 -0.00002 -0.00009 2.18660 A14 2.01996 -0.00002 0.00004 -0.00021 -0.00016 2.01980 A15 2.07647 0.00003 0.00002 0.00022 0.00024 2.07671 A16 2.12716 -0.00001 0.00012 -0.00017 -0.00005 2.12711 A17 2.12299 0.00002 -0.00008 0.00025 0.00016 2.12316 A18 2.03302 -0.00001 -0.00004 -0.00008 -0.00011 2.03291 A19 2.18681 -0.00004 -0.00003 -0.00015 -0.00018 2.18663 A20 2.01989 -0.00001 0.00001 -0.00011 -0.00010 2.01979 A21 2.07641 0.00004 0.00002 0.00025 0.00027 2.07668 A22 2.12711 0.00000 0.00010 -0.00012 -0.00002 2.12709 A23 2.12303 0.00002 -0.00007 0.00021 0.00014 2.12317 A24 2.03303 -0.00002 -0.00003 -0.00009 -0.00012 2.03291 D1 1.11951 -0.00002 0.00008 -0.00078 -0.00070 1.11881 D2 -3.14042 -0.00001 0.00010 -0.00054 -0.00044 -3.14086 D3 -1.00245 -0.00001 0.00013 -0.00058 -0.00045 -1.00290 D4 -3.14065 0.00000 0.00005 -0.00036 -0.00031 -3.14096 D5 -1.11740 0.00001 0.00008 -0.00013 -0.00005 -1.11745 D6 1.02057 0.00001 0.00010 -0.00016 -0.00006 1.02052 D7 -1.01884 -0.00001 -0.00005 -0.00039 -0.00044 -1.01928 D8 1.00441 0.00000 -0.00002 -0.00015 -0.00018 1.00423 D9 -3.14080 0.00000 0.00000 -0.00019 -0.00018 -3.14099 D10 2.07087 -0.00002 0.00059 -0.00136 -0.00077 2.07010 D11 -1.05812 0.00001 0.00094 -0.00070 0.00024 -1.05788 D12 -0.06633 0.00000 0.00041 -0.00088 -0.00047 -0.06680 D13 3.08786 0.00003 0.00076 -0.00021 0.00054 3.08841 D14 -2.10642 -0.00002 0.00058 -0.00143 -0.00085 -2.10727 D15 1.04778 0.00000 0.00092 -0.00076 0.00016 1.04794 D16 -2.07075 0.00001 0.00035 0.00056 0.00091 -2.06984 D17 1.05802 -0.00001 -0.00014 0.00024 0.00010 1.05812 D18 2.10645 0.00001 0.00031 0.00075 0.00106 2.10750 D19 -1.04797 0.00000 -0.00018 0.00043 0.00025 -1.04772 D20 0.06602 0.00001 0.00038 0.00053 0.00092 0.06694 D21 -3.08839 -0.00001 -0.00011 0.00021 0.00011 -3.08828 D22 3.13499 -0.00002 -0.00042 -0.00024 -0.00065 3.13434 D23 -0.01217 0.00000 -0.00023 -0.00004 -0.00027 -0.01244 D24 0.00660 0.00000 0.00009 0.00009 0.00018 0.00678 D25 -3.14056 0.00002 0.00028 0.00029 0.00057 -3.13999 D26 -3.13532 0.00003 0.00018 0.00076 0.00094 -3.13438 D27 0.01199 0.00000 -0.00010 0.00049 0.00039 0.01239 D28 -0.00671 0.00001 -0.00017 0.00007 -0.00010 -0.00680 D29 3.14061 -0.00002 -0.00045 -0.00019 -0.00065 3.13996 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.601019D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0999 -DE/DX = -0.0001 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0998 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3336 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1834 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6987 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 106.6366 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7322 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.783 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1919 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6082 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.6761 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6467 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7969 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7307 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.2881 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.7351 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9728 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8775 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6386 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4833 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2952 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7313 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9697 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8741 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6409 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4842 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.1434 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.9327 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -57.4359 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -179.9461 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -64.0222 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 58.4746 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.3754 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 57.5484 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -179.9548 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 118.6522 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -60.6258 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -3.8005 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 176.9215 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -120.6888 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 60.0332 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -118.6452 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 60.6201 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 120.6905 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -60.0442 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 3.7827 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -176.9519 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.6217 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.6972 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3782 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9408 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.6408 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.687 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3843 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390680 -0.357374 -1.986279 2 6 0 -0.029698 -1.148654 -0.723781 3 1 0 1.485530 -0.351041 -2.069753 4 1 0 0.010667 -0.892304 -2.868961 5 1 0 0.349406 -0.613334 0.159023 6 1 0 -1.124589 -1.155944 -0.641063 7 6 0 0.488883 -2.560618 -0.724968 8 6 0 -0.267222 -3.659040 -0.710542 9 1 0 1.575298 -2.666663 -0.751536 10 1 0 0.167412 -4.655186 -0.718384 11 1 0 -1.354070 -3.603820 -0.685098 12 6 0 -0.126728 1.055006 -1.985105 13 6 0 0.630144 2.152892 -2.000003 14 1 0 -1.213067 1.161881 -1.958338 15 1 0 0.196150 3.149320 -1.992448 16 1 0 1.716947 2.096947 -2.025706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548142 0.000000 3 H 1.098046 2.178014 0.000000 4 H 1.099859 2.160820 1.762646 0.000000 5 H 2.160911 1.099832 2.515356 3.059617 0.000000 6 H 2.177925 1.098036 3.082490 2.514327 1.762732 7 C 2.540636 1.504184 2.771999 2.758381 2.143084 8 C 3.600185 2.521632 3.982769 3.520060 3.226872 9 H 2.874147 2.209329 2.666057 3.174887 2.558924 10 H 4.486489 3.512071 4.699924 4.336914 4.139992 11 H 3.908533 2.789856 4.534442 3.739529 3.543639 12 C 1.504171 2.540959 2.140913 2.142918 2.758142 13 C 2.521700 3.600603 2.646929 3.226773 3.520257 14 H 2.209281 2.874555 3.095767 2.558600 3.174259 15 H 3.512091 4.486993 3.731087 4.139735 4.337036 16 H 2.790024 3.908927 2.459297 3.543741 3.740165 6 7 8 9 10 6 H 0.000000 7 C 2.140897 0.000000 8 C 2.646770 1.333580 0.000000 9 H 3.095782 1.091902 2.093173 0.000000 10 H 3.730943 2.119104 1.086865 2.436691 0.000000 11 H 2.459003 2.118097 1.088547 3.076341 1.849699 12 C 2.773171 3.878100 4.885333 4.274273 5.856397 13 C 3.984244 4.884961 6.020509 5.067553 6.943096 14 H 2.667462 4.274907 5.068816 4.887647 6.105855 15 H 4.701691 5.856243 6.943469 6.104717 7.907868 16 H 4.535733 4.989286 6.228802 4.933108 7.049925 11 12 13 14 15 11 H 0.000000 12 C 4.990095 0.000000 13 C 6.229431 1.333578 0.000000 14 H 4.934868 1.091912 2.093147 0.000000 15 H 7.051046 2.119069 1.086866 2.436590 0.000000 16 H 6.612649 2.118119 1.088546 3.076340 1.849708 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 0.560467 -0.211975 -0.489641 2 6 0 -0.560677 0.212994 0.489737 3 1 0 0.673377 -1.304009 -0.469198 4 1 0 0.244156 0.052858 -1.509199 5 1 0 -0.244092 -0.050889 1.509428 6 1 0 -0.674315 1.304924 0.468321 7 6 0 -1.879482 -0.440972 0.180464 8 6 0 -2.999658 0.202541 -0.150491 9 1 0 -1.890149 -1.531842 0.226709 10 1 0 -3.922915 -0.327590 -0.369197 11 1 0 -3.037670 1.288760 -0.210642 12 6 0 1.879768 0.440867 -0.180171 13 6 0 2.999610 -0.203492 0.150265 14 1 0 1.891188 1.531756 -0.226008 15 1 0 3.923263 0.326012 0.368822 16 1 0 3.036987 -1.289756 0.209980 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2846349 1.3344337 1.3139730 ********************************************************************** 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) (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 -- -10.18738 -10.18724 -10.18701 -10.18696 -10.17619 Alpha occ. eigenvalues -- -10.17619 -0.80861 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55580 -0.54728 -0.47482 -0.45813 -0.43913 Alpha occ. eigenvalues -- -0.40102 -0.39951 -0.38017 -0.35061 -0.33825 Alpha occ. eigenvalues -- -0.32904 -0.25909 -0.24664 Alpha virt. eigenvalues -- 0.01995 0.02734 0.10998 0.11369 0.12807 Alpha virt. eigenvalues -- 0.14701 0.15081 0.15792 0.18783 0.18825 Alpha virt. eigenvalues -- 0.19139 0.20590 0.24363 0.29689 0.31241 Alpha virt. eigenvalues -- 0.37518 0.37739 0.48792 0.51655 0.53038 Alpha virt. eigenvalues -- 0.53184 0.54842 0.58048 0.60564 0.60759 Alpha virt. eigenvalues -- 0.65080 0.66977 0.67847 0.68778 0.70389 Alpha virt. eigenvalues -- 0.74648 0.76282 0.79364 0.83493 0.84894 Alpha virt. eigenvalues -- 0.86693 0.87549 0.90036 0.90122 0.93148 Alpha virt. eigenvalues -- 0.93331 0.95924 0.96565 0.99379 1.10441 Alpha virt. eigenvalues -- 1.17488 1.18912 1.30461 1.30958 1.33661 Alpha virt. eigenvalues -- 1.37833 1.47363 1.48764 1.60927 1.62165 Alpha virt. eigenvalues -- 1.67704 1.71132 1.75432 1.85554 1.90196 Alpha virt. eigenvalues -- 1.91163 1.94116 1.98918 1.99916 2.01709 Alpha virt. eigenvalues -- 2.08903 2.13617 2.20145 2.23346 2.25394 Alpha virt. eigenvalues -- 2.34871 2.35729 2.41829 2.46341 2.51953 Alpha virt. eigenvalues -- 2.59869 2.61703 2.78467 2.78800 2.85116 Alpha virt. eigenvalues -- 2.93622 4.10555 4.12825 4.18606 4.32140 Alpha virt. eigenvalues -- 4.39379 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054618 0.351858 0.367801 0.363094 -0.044012 -0.038429 2 C 0.351858 5.054554 -0.038463 -0.043994 0.363109 0.367779 3 H 0.367801 -0.038463 0.597731 -0.035503 -0.004578 0.005349 4 H 0.363094 -0.043994 -0.035503 0.596306 0.006297 -0.004599 5 H -0.044012 0.363109 -0.004578 0.006297 0.596260 -0.035498 6 H -0.038429 0.367779 0.005349 -0.004599 -0.035498 0.597731 7 C -0.041017 0.388372 -0.002065 0.000503 -0.032374 -0.037955 8 C -0.001583 -0.032332 0.000083 0.001645 0.000804 -0.006774 9 H -0.002109 -0.056894 0.004044 -0.000168 -0.001948 0.005399 10 H -0.000103 0.004901 0.000005 -0.000050 -0.000207 0.000054 11 H 0.000191 -0.012413 0.000020 0.000065 0.000154 0.007097 12 C 0.388336 -0.041001 -0.037963 -0.032384 0.000504 -0.002057 13 C -0.032325 -0.001584 -0.006771 0.000804 0.001646 0.000082 14 H -0.056894 -0.002101 0.005400 -0.001953 -0.000168 0.004032 15 H 0.004901 -0.000102 0.000054 -0.000207 -0.000050 0.000005 16 H -0.012409 0.000191 0.007095 0.000154 0.000065 0.000019 7 8 9 10 11 12 1 C -0.041017 -0.001583 -0.002109 -0.000103 0.000191 0.388336 2 C 0.388372 -0.032332 -0.056894 0.004901 -0.012413 -0.041001 3 H -0.002065 0.000083 0.004044 0.000005 0.000020 -0.037963 4 H 0.000503 0.001645 -0.000168 -0.000050 0.000065 -0.032384 5 H -0.032374 0.000804 -0.001948 -0.000207 0.000154 0.000504 6 H -0.037955 -0.006774 0.005399 0.000054 0.007097 -0.002057 7 C 4.770384 0.684937 0.367102 -0.024698 -0.035273 0.003956 8 C 0.684937 5.007122 -0.047497 0.365380 0.368706 -0.000045 9 H 0.367102 -0.047497 0.610137 -0.008197 0.006120 0.000030 10 H -0.024698 0.365380 -0.008197 0.568403 -0.043763 0.000002 11 H -0.035273 0.368706 0.006120 -0.043763 0.574901 -0.000008 12 C 0.003956 -0.000045 0.000030 0.000002 -0.000008 4.770398 13 C -0.000046 -0.000001 0.000000 0.000000 0.000000 0.684953 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367097 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024696 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035274 13 14 15 16 1 C -0.032325 -0.056894 0.004901 -0.012409 2 C -0.001584 -0.002101 -0.000102 0.000191 3 H -0.006771 0.005400 0.000054 0.007095 4 H 0.000804 -0.001953 -0.000207 0.000154 5 H 0.001646 -0.000168 -0.000050 0.000065 6 H 0.000082 0.004032 0.000005 0.000019 7 C -0.000046 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 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 0.684953 0.367097 -0.024696 -0.035274 13 C 5.007099 -0.047499 0.365381 0.368704 14 H -0.047499 0.610170 -0.008200 0.006121 15 H 0.365381 -0.008200 0.568405 -0.043763 16 H 0.368704 0.006121 -0.043763 0.574903 Mulliken charges: 1 1 C -0.301917 2 C -0.301881 3 H 0.137760 4 H 0.149991 5 H 0.149997 6 H 0.137763 7 C -0.041852 8 C -0.340447 9 H 0.123974 10 H 0.138273 11 H 0.134202 12 C -0.041848 13 C -0.340445 14 H 0.123959 15 H 0.138271 16 H 0.134200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014166 2 C -0.014120 7 C 0.082123 8 C -0.067973 12 C 0.082111 13 C -0.067974 Electronic spatial extent (au): = 926.4730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3768 YY= -35.8040 ZZ= -40.5355 XY= 0.1581 XZ= 1.1363 YZ= -0.4406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1380 YY= 2.4348 ZZ= -2.2968 XY= 0.1581 XZ= 1.1363 YZ= -0.4406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -0.0014 ZZZ= 0.0009 XYY= -0.0008 XXY= -0.0004 XXZ= -0.0046 XZZ= -0.0011 YZZ= 0.0015 YYZ= -0.0010 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.6844 YYYY= -100.4636 ZZZZ= -83.7054 XXXY= 8.3269 XXXZ= 27.2189 YYYX= -1.1970 YYYZ= -0.9614 ZZZX= -0.3510 ZZZY= -0.8978 XXYY= -187.1606 XXZZ= -215.9783 YYZZ= -33.4042 XXYZ= -0.2225 YYXZ= 0.4385 ZZXY= 0.0970 N-N= 2.114733181219D+02 E-N=-9.649122193975D+02 KE= 2.322218909287D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RB3LYP|6-31G(d)|C6H10|IR511|26-N ov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,0.3906801277,-0.3573743973,-1.9862785401|C,-0.0296975327,-1.14 86543932,-0.7237807135|H,1.4855300744,-0.3510413149,-2.0697530621|H,0. 0106666117,-0.8923044436,-2.8689611037|H,0.3494060753,-0.6133338905,0. 1590228776|H,-1.1245889682,-1.1559442905,-0.6410629215|C,0.4888834046, -2.5606177086,-0.724968062|C,-0.2672223979,-3.6590400511,-0.710542049| H,1.5752983398,-2.6666631048,-0.7515364415|H,0.1674123804,-4.655185516 2,-0.7183844944|H,-1.3540698187,-3.6038197956,-0.6850978588|C,-0.12672 76937,1.0550061117,-1.9851054145|C,0.6301441287,2.1528919532,-2.000002 5869|H,-1.2130666916,1.1618807494,-1.9583375031|H,0.1961500186,3.14932 00532,-1.9924480779|H,1.7169474217,2.0969472588,-2.0257061586||Version =EM64W-G09RevD.01|State=1-A|HF=-234.6117103|RMSD=5.721e-009|RMSF=4.849 e-005|Dipole=-0.0001099,-0.0000597,-0.000063|Quadrupole=1.8224148,0.22 96469,-2.0520617,-0.1658806,0.1168256,0.3205988|PG=C01 [X(C6H10)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 5 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 13:23:48 2013.