Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5636. 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 22-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Op timsing the reactants and products\Anti\kl1111_ANTI_2_DFTSTAR.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- anti2 DFT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00744 0.22584 -0.13497 C 1.88595 -0.4472 0.14815 C 0.56272 0.1797 0.50556 C -0.56272 -0.1797 -0.50556 C -1.88595 0.4472 -0.14815 C -3.00744 -0.22584 0.13497 H 3.93294 -0.28049 -0.39265 H 3.04219 1.31292 -0.11567 H 1.89672 -1.53834 0.11537 H 0.24563 -0.15771 1.50369 H 0.66994 1.27165 0.56059 H -0.24563 0.15771 -1.50369 H -0.66994 -1.27165 -0.56059 H -1.89672 1.53834 -0.11537 H -3.93294 0.28049 0.39265 H -3.04219 -1.31292 0.11567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 estimate D2E/DX2 ! ! R2 R(1,7) 1.086 estimate D2E/DX2 ! ! R3 R(1,8) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.5072 estimate D2E/DX2 ! ! R5 R(2,9) 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 1.555 estimate D2E/DX2 ! ! R7 R(3,10) 1.1003 estimate D2E/DX2 ! ! R8 R(3,11) 1.0986 estimate D2E/DX2 ! ! R9 R(4,5) 1.5072 estimate D2E/DX2 ! ! R10 R(4,12) 1.1003 estimate D2E/DX2 ! ! R11 R(4,13) 1.0986 estimate D2E/DX2 ! ! R12 R(5,6) 1.3382 estimate D2E/DX2 ! ! R13 R(5,14) 1.0917 estimate D2E/DX2 ! ! R14 R(6,15) 1.086 estimate D2E/DX2 ! ! R15 R(6,16) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.9995 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.7093 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.2908 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2203 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.213 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5634 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6486 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9116 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.8538 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.0828 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4469 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.7077 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6486 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.0828 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4469 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9116 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.8538 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.7077 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2203 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5634 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.213 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.9995 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.7093 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2908 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.6038 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.3028 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.6313 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.9323 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 118.7916 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -120.621 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -3.4991 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -60.5321 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 60.0553 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 177.1772 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.3692 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 57.4804 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.3692 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -64.1504 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -57.4804 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 64.1504 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -118.7916 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 60.5321 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 120.621 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -60.0553 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 3.4991 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -177.1772 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.6038 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.6313 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.3028 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9323 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 3.007441 0.225839 -0.134970 2 6 0 1.885951 -0.447199 0.148148 3 6 0 0.562724 0.179702 0.505556 4 6 0 -0.562724 -0.179702 -0.505556 5 6 0 -1.885951 0.447199 -0.148148 6 6 0 -3.007441 -0.225839 0.134970 7 1 0 3.932935 -0.280493 -0.392649 8 1 0 3.042189 1.312917 -0.115671 9 1 0 1.896721 -1.538344 0.115365 10 1 0 0.245634 -0.157714 1.503685 11 1 0 0.669940 1.271646 0.560589 12 1 0 -0.245634 0.157714 -1.503685 13 1 0 -0.669940 -1.271646 -0.560589 14 1 0 -1.896721 1.538344 -0.115365 15 1 0 -3.932935 0.280493 0.392649 16 1 0 -3.042189 -1.312917 0.115671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338236 0.000000 3 C 2.527656 1.507208 0.000000 4 C 3.612184 2.548508 1.555041 0.000000 5 C 4.898414 3.887799 2.548508 1.507208 0.000000 6 C 6.037854 4.898414 3.612184 2.527656 1.338236 7 H 1.085960 2.123769 3.518078 4.498206 5.869306 8 H 1.087804 2.122380 2.796041 3.921138 5.003707 9 H 2.099692 1.091690 2.209860 2.877555 4.280237 10 H 3.234174 2.147539 1.100299 2.165866 2.763716 11 H 2.653568 2.145511 1.098574 2.182324 2.777517 12 H 3.529946 2.763716 2.165866 1.100299 2.147539 13 H 3.993337 2.777517 2.182324 1.098574 2.145511 14 H 5.076796 4.280237 2.877555 2.209860 1.091690 15 H 6.960617 5.869306 4.498206 3.518078 2.123769 16 H 6.247289 5.003707 3.921138 2.796041 2.122380 6 7 8 9 10 6 C 0.000000 7 H 6.960617 0.000000 8 H 6.247289 1.846375 0.000000 9 H 5.076796 2.446719 3.081422 0.000000 10 H 3.529946 4.148174 3.550463 2.561183 0.000000 11 H 3.993337 3.736969 2.467103 3.098267 1.764238 12 H 3.234174 4.345902 3.751114 3.176101 3.063513 13 H 2.653568 4.711374 4.545087 2.667544 2.518005 14 H 2.099692 6.113096 4.944052 4.889729 3.176101 15 H 1.085960 7.924854 7.069416 6.113096 4.345902 16 H 1.087804 7.069416 6.630851 4.944052 3.751114 11 12 13 14 15 11 H 0.000000 12 H 2.518005 0.000000 13 H 3.085555 1.764238 0.000000 14 H 2.667544 2.561183 3.098267 0.000000 15 H 4.711374 4.148174 3.736969 2.446719 0.000000 16 H 4.545087 3.550463 2.467103 3.081422 1.846375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007441 0.225839 -0.134970 2 6 0 1.885951 -0.447199 0.148148 3 6 0 0.562724 0.179702 0.505556 4 6 0 -0.562724 -0.179702 -0.505556 5 6 0 -1.885951 0.447199 -0.148148 6 6 0 -3.007441 -0.225839 0.134970 7 1 0 3.932935 -0.280493 -0.392649 8 1 0 3.042189 1.312917 -0.115671 9 1 0 1.896721 -1.538344 0.115365 10 1 0 0.245634 -0.157714 1.503685 11 1 0 0.669940 1.271646 0.560589 12 1 0 -0.245634 0.157714 -1.503685 13 1 0 -0.669940 -1.271646 -0.560589 14 1 0 -1.896721 1.538344 -0.115365 15 1 0 -3.932935 0.280493 0.392649 16 1 0 -3.042189 -1.312917 0.115671 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2215646 1.3272340 1.3069284 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9938563860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611614653 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18819 -10.18814 -10.18794 -10.18781 -10.17682 Alpha occ. eigenvalues -- -10.17682 -0.80702 -0.76675 -0.70809 -0.63040 Alpha occ. eigenvalues -- -0.55591 -0.54788 -0.47407 -0.45750 -0.43848 Alpha occ. eigenvalues -- -0.40086 -0.39963 -0.37900 -0.35100 -0.33849 Alpha occ. eigenvalues -- -0.32934 -0.25849 -0.24595 Alpha virt. eigenvalues -- 0.01867 0.02623 0.10997 0.11406 0.12827 Alpha virt. eigenvalues -- 0.14723 0.15080 0.15819 0.18721 0.18740 Alpha virt. eigenvalues -- 0.19108 0.20540 0.24115 0.29595 0.31068 Alpha virt. eigenvalues -- 0.37421 0.37629 0.48826 0.51757 0.52990 Alpha virt. eigenvalues -- 0.53139 0.54802 0.57930 0.60466 0.60633 Alpha virt. eigenvalues -- 0.65021 0.66904 0.67671 0.68500 0.70153 Alpha virt. eigenvalues -- 0.74387 0.76171 0.79330 0.83459 0.84976 Alpha virt. eigenvalues -- 0.86754 0.87542 0.90120 0.90142 0.93156 Alpha virt. eigenvalues -- 0.93302 0.95859 0.96585 0.99247 1.10155 Alpha virt. eigenvalues -- 1.17116 1.18505 1.30295 1.30553 1.33438 Alpha virt. eigenvalues -- 1.37842 1.47319 1.48609 1.60973 1.61963 Alpha virt. eigenvalues -- 1.67740 1.71130 1.75209 1.85238 1.89988 Alpha virt. eigenvalues -- 1.91145 1.93760 1.98727 1.99729 2.01660 Alpha virt. eigenvalues -- 2.08446 2.13235 2.19749 2.22936 2.24912 Alpha virt. eigenvalues -- 2.34540 2.35526 2.41307 2.45743 2.51817 Alpha virt. eigenvalues -- 2.59288 2.61261 2.77843 2.78307 2.84680 Alpha virt. eigenvalues -- 2.93096 4.10175 4.12599 4.18445 4.32034 Alpha virt. eigenvalues -- 4.39347 4.51243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008678 0.682850 -0.032160 -0.001526 -0.000043 -0.000001 2 C 0.682850 4.773491 0.387580 -0.040529 0.003852 -0.000043 3 C -0.032160 0.387580 5.055576 0.350548 -0.040529 -0.001526 4 C -0.001526 -0.040529 0.350548 5.055576 0.387580 -0.032160 5 C -0.000043 0.003852 -0.040529 0.387580 4.773491 0.682850 6 C -0.000001 -0.000043 -0.001526 -0.032160 0.682850 5.008678 7 H 0.365557 -0.024709 0.004817 -0.000100 0.000002 0.000000 8 H 0.368735 -0.034913 -0.012154 0.000182 -0.000007 0.000000 9 H -0.047172 0.367004 -0.056752 -0.002084 0.000029 0.000000 10 H 0.000797 -0.032229 0.362913 -0.043692 0.000582 0.001615 11 H -0.006689 -0.037675 0.367633 -0.038213 -0.002016 0.000078 12 H 0.001615 0.000582 -0.043692 0.362913 -0.032229 0.000797 13 H 0.000078 -0.002016 -0.038213 0.367633 -0.037675 -0.006689 14 H 0.000000 0.000029 -0.002084 -0.056752 0.367004 -0.047172 15 H 0.000000 0.000002 -0.000100 0.004817 -0.024709 0.365557 16 H 0.000000 -0.000007 0.000182 -0.012154 -0.034913 0.368735 7 8 9 10 11 12 1 C 0.365557 0.368735 -0.047172 0.000797 -0.006689 0.001615 2 C -0.024709 -0.034913 0.367004 -0.032229 -0.037675 0.000582 3 C 0.004817 -0.012154 -0.056752 0.362913 0.367633 -0.043692 4 C -0.000100 0.000182 -0.002084 -0.043692 -0.038213 0.362913 5 C 0.000002 -0.000007 0.000029 0.000582 -0.002016 -0.032229 6 C 0.000000 0.000000 0.000000 0.001615 0.000078 0.000797 7 H 0.567767 -0.043998 -0.007953 -0.000202 0.000054 -0.000048 8 H -0.043998 0.574167 0.006012 0.000150 0.006954 0.000061 9 H -0.007953 0.006012 0.609151 -0.001903 0.005345 -0.000168 10 H -0.000202 0.000150 -0.001903 0.595759 -0.035456 0.006193 11 H 0.000054 0.006954 0.005345 -0.035456 0.597381 -0.004502 12 H -0.000048 0.000061 -0.000168 0.006193 -0.004502 0.595759 13 H 0.000005 0.000019 0.004005 -0.004502 0.005267 -0.035456 14 H 0.000000 0.000000 0.000006 -0.000168 0.004005 -0.001903 15 H 0.000000 0.000000 0.000000 -0.000048 0.000005 -0.000202 16 H 0.000000 0.000000 0.000000 0.000061 0.000019 0.000150 13 14 15 16 1 C 0.000078 0.000000 0.000000 0.000000 2 C -0.002016 0.000029 0.000002 -0.000007 3 C -0.038213 -0.002084 -0.000100 0.000182 4 C 0.367633 -0.056752 0.004817 -0.012154 5 C -0.037675 0.367004 -0.024709 -0.034913 6 C -0.006689 -0.047172 0.365557 0.368735 7 H 0.000005 0.000000 0.000000 0.000000 8 H 0.000019 0.000000 0.000000 0.000000 9 H 0.004005 0.000006 0.000000 0.000000 10 H -0.004502 -0.000168 -0.000048 0.000061 11 H 0.005267 0.004005 0.000005 0.000019 12 H -0.035456 -0.001903 -0.000202 0.000150 13 H 0.597381 0.005345 0.000054 0.006954 14 H 0.005345 0.609151 -0.007953 0.006012 15 H 0.000054 -0.007953 0.567767 -0.043998 16 H 0.006954 0.006012 -0.043998 0.574167 Mulliken charges: 1 1 C -0.340718 2 C -0.043268 3 C -0.302037 4 C -0.302037 5 C -0.043268 6 C -0.340718 7 H 0.138809 8 H 0.134792 9 H 0.124481 10 H 0.150130 11 H 0.137811 12 H 0.150130 13 H 0.137811 14 H 0.124481 15 H 0.138809 16 H 0.134792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067117 2 C 0.081213 3 C -0.014096 4 C -0.014096 5 C 0.081213 6 C -0.067117 Electronic spatial extent (au): = 930.7612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3406 YY= -35.7605 ZZ= -40.5988 XY= -0.0545 XZ= -1.1680 YZ= -0.1015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1073 YY= 2.4728 ZZ= -2.3655 XY= -0.0545 XZ= -1.1680 YZ= -0.1015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.6013 YYYY= -100.2516 ZZZZ= -84.3282 XXXY= -7.6265 XXXZ= -28.3674 YYYX= -0.5897 YYYZ= -1.0097 ZZZX= 0.1873 ZZZY= -2.0999 XXYY= -188.2543 XXZZ= -217.0241 YYZZ= -33.4088 XXYZ= 1.7237 YYXZ= -0.3431 ZZXY= -0.9198 N-N= 2.109938563860D+02 E-N=-9.639160761081D+02 KE= 2.321748355666D+02 Symmetry AG KE= 1.176489850469D+02 Symmetry AU KE= 1.145258505197D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004826549 -0.002811734 0.001110965 2 6 0.002524601 0.003643352 -0.000512750 3 6 -0.001102640 -0.000554198 -0.001949017 4 6 0.001102640 0.000554198 0.001949017 5 6 -0.002524601 -0.003643352 0.000512750 6 6 0.004826549 0.002811734 -0.001110965 7 1 0.000304888 -0.000681194 -0.000070653 8 1 -0.000362651 0.000434129 0.000117848 9 1 0.000461780 0.000024986 -0.000135829 10 1 0.000322036 0.000037655 -0.000437146 11 1 0.000161309 -0.000505197 0.000036206 12 1 -0.000322036 -0.000037655 0.000437146 13 1 -0.000161309 0.000505197 -0.000036206 14 1 -0.000461780 -0.000024986 0.000135829 15 1 -0.000304888 0.000681194 0.000070653 16 1 0.000362651 -0.000434129 -0.000117848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826549 RMS 0.001572879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005876455 RMS 0.001160747 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00671 0.00671 0.01601 0.01601 Eigenvalues --- 0.02906 0.02906 0.02906 0.02906 0.04041 Eigenvalues --- 0.04041 0.05407 0.05407 0.09327 0.09327 Eigenvalues --- 0.12839 0.12839 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.21946 Eigenvalues --- 0.22000 0.22000 0.27227 0.31633 0.31633 Eigenvalues --- 0.33649 0.33649 0.33840 0.33840 0.34618 Eigenvalues --- 0.34618 0.35068 0.35068 0.35284 0.35284 Eigenvalues --- 0.57602 0.57602 RFO step: Lambda=-2.05342138D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00731634 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52890 -0.00588 0.00000 -0.01020 -0.01020 2.51870 R2 2.05217 0.00059 0.00000 0.00168 0.00168 2.05385 R3 2.05565 0.00042 0.00000 0.00121 0.00121 2.05686 R4 2.84821 -0.00204 0.00000 -0.00645 -0.00645 2.84176 R5 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R6 2.93860 -0.00311 0.00000 -0.01143 -0.01143 2.92717 R7 2.07926 -0.00050 0.00000 -0.00149 -0.00149 2.07778 R8 2.07600 -0.00048 0.00000 -0.00143 -0.00143 2.07457 R9 2.84821 -0.00204 0.00000 -0.00645 -0.00645 2.84176 R10 2.07926 -0.00050 0.00000 -0.00149 -0.00149 2.07778 R11 2.07600 -0.00048 0.00000 -0.00143 -0.00143 2.07457 R12 2.52890 -0.00588 0.00000 -0.01020 -0.01020 2.51870 R13 2.06300 -0.00002 0.00000 -0.00005 -0.00005 2.06295 R14 2.05217 0.00059 0.00000 0.00168 0.00168 2.05385 R15 2.05565 0.00042 0.00000 0.00121 0.00121 2.05686 A1 2.12929 -0.00036 0.00000 -0.00222 -0.00222 2.12707 A2 2.12423 -0.00023 0.00000 -0.00141 -0.00141 2.12282 A3 2.02966 0.00058 0.00000 0.00362 0.00362 2.03328 A4 2.18551 -0.00004 0.00000 -0.00019 -0.00020 2.18531 A5 2.08066 -0.00048 0.00000 -0.00301 -0.00301 2.07765 A6 2.01696 0.00052 0.00000 0.00319 0.00319 2.02016 A7 1.96609 -0.00026 0.00000 -0.00140 -0.00140 1.96468 A8 1.91832 -0.00007 0.00000 -0.00172 -0.00172 1.91660 A9 1.91731 -0.00004 0.00000 -0.00081 -0.00081 1.91650 A10 1.88640 0.00017 0.00000 0.00112 0.00112 1.88752 A11 1.91021 0.00024 0.00000 0.00221 0.00221 1.91242 A12 1.86240 -0.00002 0.00000 0.00075 0.00075 1.86315 A13 1.96609 -0.00026 0.00000 -0.00140 -0.00140 1.96468 A14 1.88640 0.00017 0.00000 0.00112 0.00112 1.88752 A15 1.91021 0.00024 0.00000 0.00221 0.00221 1.91242 A16 1.91832 -0.00007 0.00000 -0.00172 -0.00172 1.91660 A17 1.91731 -0.00004 0.00000 -0.00081 -0.00081 1.91650 A18 1.86240 -0.00002 0.00000 0.00075 0.00075 1.86315 A19 2.18551 -0.00004 0.00000 -0.00019 -0.00020 2.18531 A20 2.01696 0.00052 0.00000 0.00319 0.00319 2.02016 A21 2.08066 -0.00048 0.00000 -0.00301 -0.00301 2.07765 A22 2.12929 -0.00036 0.00000 -0.00222 -0.00222 2.12707 A23 2.12423 -0.00023 0.00000 -0.00141 -0.00141 2.12282 A24 2.02966 0.00058 0.00000 0.00362 0.00362 2.03328 D1 -3.13468 -0.00001 0.00000 -0.00002 -0.00002 -3.13469 D2 -0.00529 -0.00003 0.00000 -0.00153 -0.00153 -0.00682 D3 0.01102 0.00002 0.00000 0.00107 0.00107 0.01209 D4 3.14041 0.00000 0.00000 -0.00044 -0.00044 3.13997 D5 2.07330 0.00000 0.00000 -0.00235 -0.00235 2.07095 D6 -2.10523 0.00000 0.00000 -0.00306 -0.00306 -2.10829 D7 -0.06107 -0.00009 0.00000 -0.00364 -0.00364 -0.06471 D8 -1.05648 0.00003 0.00000 -0.00085 -0.00085 -1.05733 D9 1.04816 0.00003 0.00000 -0.00155 -0.00155 1.04661 D10 3.09233 -0.00006 0.00000 -0.00213 -0.00213 3.09019 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01873 -0.00013 0.00000 -0.00229 -0.00229 -1.02102 D13 1.00322 0.00006 0.00000 0.00041 0.00041 1.00363 D14 1.01873 0.00013 0.00000 0.00229 0.00229 1.02102 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11964 0.00020 0.00000 0.00269 0.00269 -1.11694 D17 -1.00322 -0.00006 0.00000 -0.00041 -0.00041 -1.00363 D18 1.11964 -0.00020 0.00000 -0.00269 -0.00269 1.11694 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.07330 0.00000 0.00000 0.00235 0.00235 -2.07095 D21 1.05648 -0.00003 0.00000 0.00085 0.00085 1.05733 D22 2.10523 0.00000 0.00000 0.00306 0.00306 2.10829 D23 -1.04816 -0.00003 0.00000 0.00155 0.00155 -1.04661 D24 0.06107 0.00009 0.00000 0.00364 0.00364 0.06471 D25 -3.09233 0.00006 0.00000 0.00213 0.00213 -3.09019 D26 3.13468 0.00001 0.00000 0.00002 0.00002 3.13469 D27 -0.01102 -0.00002 0.00000 -0.00107 -0.00107 -0.01209 D28 0.00529 0.00003 0.00000 0.00153 0.00153 0.00682 D29 -3.14041 0.00000 0.00000 0.00044 0.00044 -3.13997 Item Value Threshold Converged? Maximum Force 0.005876 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.024851 0.001800 NO RMS Displacement 0.007316 0.001200 NO Predicted change in Energy=-1.027406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996325 0.224797 -0.135062 2 6 0 1.879985 -0.445857 0.148607 3 6 0 0.559529 0.179541 0.504518 4 6 0 -0.559529 -0.179541 -0.504518 5 6 0 -1.879985 0.445857 -0.148607 6 6 0 -2.996325 -0.224797 0.135062 7 1 0 3.921774 -0.283850 -0.392097 8 1 0 3.029039 1.312591 -0.116448 9 1 0 1.894384 -1.536929 0.115619 10 1 0 0.243304 -0.159392 1.501539 11 1 0 0.667772 1.270557 0.560812 12 1 0 -0.243304 0.159392 -1.501539 13 1 0 -0.667772 -1.270557 -0.560812 14 1 0 -1.894384 1.536929 -0.115619 15 1 0 -3.921774 0.283850 0.392097 16 1 0 -3.029039 -1.312591 0.116448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332839 0.000000 3 C 2.519740 1.503796 0.000000 4 C 3.597789 2.539434 1.548994 0.000000 5 C 4.881338 3.875676 2.539434 1.503796 0.000000 6 C 6.015560 4.881338 3.597789 2.519740 1.332839 7 H 1.086851 2.118374 3.510462 4.483926 5.852535 8 H 1.088445 2.117243 2.787092 3.905748 4.985055 9 H 2.093035 1.091666 2.208926 2.872065 4.271665 10 H 3.225708 2.142712 1.099512 2.160836 2.756386 11 H 2.645755 2.141367 1.097817 2.178068 2.770283 12 H 3.516638 2.756386 2.160836 1.099512 2.142712 13 H 3.980321 2.770283 2.178068 1.097817 2.141367 14 H 5.063705 4.271665 2.872065 2.208926 1.091666 15 H 6.938407 5.852535 4.483926 3.510462 2.118374 16 H 6.223490 4.985055 3.905748 2.787092 2.117243 6 7 8 9 10 6 C 0.000000 7 H 6.938407 0.000000 8 H 6.223490 1.849752 0.000000 9 H 5.063705 2.436861 3.075884 0.000000 10 H 3.516638 4.139141 3.541883 2.558213 0.000000 11 H 3.980321 3.729980 2.456833 3.095926 1.763490 12 H 3.225708 4.333036 3.735850 3.172132 3.058904 13 H 2.645755 4.697445 4.531724 2.663298 2.513572 14 H 2.093035 6.100769 4.928531 4.884347 3.172132 15 H 1.086851 7.903069 7.044907 6.100769 4.333036 16 H 1.088445 7.044907 6.606521 4.928531 3.735850 11 12 13 14 15 11 H 0.000000 12 H 2.513572 0.000000 13 H 3.082042 1.763490 0.000000 14 H 2.663298 2.558213 3.095926 0.000000 15 H 4.697445 4.139141 3.729980 2.436861 0.000000 16 H 4.531724 3.541883 2.456833 3.075884 1.849752 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996325 0.224797 -0.135062 2 6 0 1.879985 -0.445857 0.148607 3 6 0 0.559529 0.179541 0.504518 4 6 0 -0.559529 -0.179541 -0.504518 5 6 0 -1.879985 0.445857 -0.148607 6 6 0 -2.996325 -0.224797 0.135062 7 1 0 3.921774 -0.283850 -0.392097 8 1 0 3.029039 1.312591 -0.116448 9 1 0 1.894384 -1.536929 0.115619 10 1 0 0.243304 -0.159392 1.501539 11 1 0 0.667772 1.270557 0.560812 12 1 0 -0.243304 0.159392 -1.501539 13 1 0 -0.667772 -1.270557 -0.560812 14 1 0 -1.894384 1.536929 -0.115619 15 1 0 -3.921774 0.283850 0.392097 16 1 0 -3.029039 -1.312591 0.116448 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2667821 1.3364428 1.3159270 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5591716593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Optimsing the reactants and products\Anti\kl1111_ANTI_2_DFTSTAR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000023 0.000006 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611706946 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708620 0.000185618 -0.000188458 2 6 -0.000394228 -0.000020862 0.000265482 3 6 -0.000468121 -0.000415256 -0.000488915 4 6 0.000468121 0.000415256 0.000488915 5 6 0.000394228 0.000020862 -0.000265482 6 6 -0.000708620 -0.000185618 0.000188458 7 1 0.000029494 0.000047297 -0.000029729 8 1 0.000067105 0.000040463 -0.000004502 9 1 0.000008441 -0.000116607 0.000010494 10 1 0.000015646 0.000075410 0.000142311 11 1 0.000074597 0.000026784 0.000105688 12 1 -0.000015646 -0.000075410 -0.000142311 13 1 -0.000074597 -0.000026784 -0.000105688 14 1 -0.000008441 0.000116607 -0.000010494 15 1 -0.000029494 -0.000047297 0.000029729 16 1 -0.000067105 -0.000040463 0.000004502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708620 RMS 0.000249718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859528 RMS 0.000185237 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.23D-05 DEPred=-1.03D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6273D-02 Trust test= 8.98D-01 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00670 0.00671 0.01596 0.01597 Eigenvalues --- 0.02905 0.02906 0.02906 0.02907 0.04049 Eigenvalues --- 0.04054 0.05404 0.05441 0.09207 0.09321 Eigenvalues --- 0.12827 0.12831 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.21897 0.21946 Eigenvalues --- 0.22000 0.22020 0.26583 0.31633 0.32268 Eigenvalues --- 0.33649 0.33720 0.33840 0.33871 0.34618 Eigenvalues --- 0.34639 0.35024 0.35068 0.35261 0.35284 Eigenvalues --- 0.57602 0.64389 RFO step: Lambda=-4.10747914D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09462. Iteration 1 RMS(Cart)= 0.00142353 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 7.71D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51870 0.00086 0.00096 0.00018 0.00114 2.51984 R2 2.05385 0.00001 -0.00016 0.00022 0.00006 2.05391 R3 2.05686 0.00004 -0.00011 0.00025 0.00014 2.05700 R4 2.84176 0.00030 0.00061 0.00011 0.00072 2.84248 R5 2.06295 0.00012 0.00000 0.00030 0.00030 2.06325 R6 2.92717 -0.00013 0.00108 -0.00177 -0.00069 2.92649 R7 2.07778 0.00010 0.00014 0.00010 0.00024 2.07802 R8 2.07457 0.00004 0.00014 -0.00006 0.00007 2.07465 R9 2.84176 0.00030 0.00061 0.00011 0.00072 2.84248 R10 2.07778 0.00010 0.00014 0.00010 0.00024 2.07802 R11 2.07457 0.00004 0.00014 -0.00006 0.00007 2.07465 R12 2.51870 0.00086 0.00096 0.00018 0.00114 2.51984 R13 2.06295 0.00012 0.00000 0.00030 0.00030 2.06325 R14 2.05385 0.00001 -0.00016 0.00022 0.00006 2.05391 R15 2.05686 0.00004 -0.00011 0.00025 0.00014 2.05700 A1 2.12707 0.00004 0.00021 -0.00006 0.00015 2.12723 A2 2.12282 0.00005 0.00013 0.00011 0.00024 2.12306 A3 2.03328 -0.00008 -0.00034 -0.00005 -0.00040 2.03289 A4 2.18531 0.00031 0.00002 0.00127 0.00129 2.18660 A5 2.07765 -0.00016 0.00029 -0.00102 -0.00074 2.07691 A6 2.02016 -0.00015 -0.00030 -0.00026 -0.00056 2.01960 A7 1.96468 0.00027 0.00013 0.00125 0.00138 1.96607 A8 1.91660 -0.00008 0.00016 -0.00034 -0.00018 1.91642 A9 1.91650 -0.00015 0.00008 -0.00105 -0.00098 1.91553 A10 1.88752 -0.00002 -0.00011 0.00059 0.00048 1.88800 A11 1.91242 0.00000 -0.00021 0.00053 0.00032 1.91274 A12 1.86315 -0.00003 -0.00007 -0.00107 -0.00114 1.86201 A13 1.96468 0.00027 0.00013 0.00125 0.00138 1.96607 A14 1.88752 -0.00002 -0.00011 0.00059 0.00048 1.88800 A15 1.91242 0.00000 -0.00021 0.00053 0.00032 1.91274 A16 1.91660 -0.00008 0.00016 -0.00034 -0.00018 1.91642 A17 1.91650 -0.00015 0.00008 -0.00105 -0.00098 1.91553 A18 1.86315 -0.00003 -0.00007 -0.00107 -0.00114 1.86201 A19 2.18531 0.00031 0.00002 0.00127 0.00129 2.18660 A20 2.02016 -0.00015 -0.00030 -0.00026 -0.00056 2.01960 A21 2.07765 -0.00016 0.00029 -0.00102 -0.00074 2.07691 A22 2.12707 0.00004 0.00021 -0.00006 0.00015 2.12723 A23 2.12282 0.00005 0.00013 0.00011 0.00024 2.12306 A24 2.03328 -0.00008 -0.00034 -0.00005 -0.00040 2.03289 D1 -3.13469 0.00002 0.00000 0.00082 0.00082 -3.13388 D2 -0.00682 0.00002 0.00014 0.00020 0.00034 -0.00647 D3 0.01209 0.00001 -0.00010 0.00069 0.00059 0.01268 D4 3.13997 0.00001 0.00004 0.00007 0.00011 3.14008 D5 2.07095 -0.00002 0.00022 -0.00155 -0.00133 2.06962 D6 -2.10829 0.00008 0.00029 -0.00022 0.00007 -2.10822 D7 -0.06471 -0.00009 0.00034 -0.00234 -0.00199 -0.06670 D8 -1.05733 -0.00001 0.00008 -0.00095 -0.00087 -1.05820 D9 1.04661 0.00009 0.00015 0.00039 0.00054 1.04715 D10 3.09019 -0.00009 0.00020 -0.00173 -0.00153 3.08866 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02102 0.00006 0.00022 0.00077 0.00099 -1.02003 D13 1.00363 0.00001 -0.00004 0.00011 0.00007 1.00370 D14 1.02102 -0.00006 -0.00022 -0.00077 -0.00099 1.02003 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11694 -0.00005 -0.00025 -0.00066 -0.00092 -1.11786 D17 -1.00363 -0.00001 0.00004 -0.00011 -0.00007 -1.00370 D18 1.11694 0.00005 0.00025 0.00066 0.00092 1.11786 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.07095 0.00002 -0.00022 0.00155 0.00133 -2.06962 D21 1.05733 0.00001 -0.00008 0.00095 0.00087 1.05820 D22 2.10829 -0.00008 -0.00029 0.00022 -0.00007 2.10822 D23 -1.04661 -0.00009 -0.00015 -0.00039 -0.00054 -1.04715 D24 0.06471 0.00009 -0.00034 0.00234 0.00199 0.06670 D25 -3.09019 0.00009 -0.00020 0.00173 0.00153 -3.08866 D26 3.13469 -0.00002 0.00000 -0.00082 -0.00082 3.13388 D27 -0.01209 -0.00001 0.00010 -0.00069 -0.00059 -0.01268 D28 0.00682 -0.00002 -0.00014 -0.00020 -0.00034 0.00647 D29 -3.13997 -0.00001 -0.00004 -0.00007 -0.00011 -3.14008 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.004709 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-3.075037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998146 0.224963 -0.135157 2 6 0 1.881073 -0.445450 0.149034 3 6 0 0.559583 0.179007 0.504369 4 6 0 -0.559583 -0.179007 -0.504369 5 6 0 -1.881073 0.445450 -0.149034 6 6 0 -2.998146 -0.224963 0.135157 7 1 0 3.923428 -0.284008 -0.392288 8 1 0 3.031530 1.312817 -0.117084 9 1 0 1.895863 -1.536689 0.116408 10 1 0 0.243640 -0.159735 1.501686 11 1 0 0.668240 1.269963 0.561788 12 1 0 -0.243640 0.159735 -1.501686 13 1 0 -0.668240 -1.269963 -0.561788 14 1 0 -1.895863 1.536689 -0.116408 15 1 0 -3.923428 0.284008 0.392288 16 1 0 -3.031530 -1.312817 0.117084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333443 0.000000 3 C 2.521447 1.504176 0.000000 4 C 3.599575 2.540615 1.548630 0.000000 5 C 4.884218 3.877666 2.540615 1.504176 0.000000 6 C 6.019221 4.884218 3.599575 2.521447 1.333443 7 H 1.086883 2.119034 3.511955 4.485640 5.855212 8 H 1.088516 2.117989 2.789669 3.907892 4.988689 9 H 2.093258 1.091826 2.209020 2.873652 4.273708 10 H 3.227158 2.143009 1.099639 2.160971 2.757813 11 H 2.646926 2.141021 1.097856 2.178015 2.772018 12 H 3.518641 2.757813 2.160971 1.099639 2.143009 13 H 3.982361 2.772018 2.178015 1.097856 2.141021 14 H 5.066784 4.273708 2.873652 2.209020 1.091826 15 H 6.941892 5.855212 4.485640 3.511955 2.119034 16 H 6.227792 4.988689 3.907892 2.789669 2.117989 6 7 8 9 10 6 C 0.000000 7 H 6.941892 0.000000 8 H 6.227792 1.849613 0.000000 9 H 5.066784 2.437006 3.076352 0.000000 10 H 3.518641 4.140461 3.544173 2.558288 0.000000 11 H 3.982361 3.731131 2.459237 3.095596 1.762875 12 H 3.227158 4.334989 3.738109 3.173886 3.059370 13 H 2.646926 4.699388 4.533962 2.665655 2.514369 14 H 2.093258 6.103703 4.932476 4.886414 3.173886 15 H 1.086883 7.906412 7.049067 6.103703 4.334989 16 H 1.088516 7.049067 6.611315 4.932476 3.738109 11 12 13 14 15 11 H 0.000000 12 H 2.514369 0.000000 13 H 3.082178 1.762875 0.000000 14 H 2.665655 2.558288 3.095596 0.000000 15 H 4.699388 4.140461 3.731131 2.437006 0.000000 16 H 4.533962 3.544173 2.459237 3.076352 1.849613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998146 0.224963 -0.135157 2 6 0 1.881073 -0.445450 0.149034 3 6 0 0.559583 0.179007 0.504369 4 6 0 -0.559583 -0.179007 -0.504369 5 6 0 -1.881073 0.445450 -0.149034 6 6 0 -2.998146 -0.224963 0.135157 7 1 0 3.923428 -0.284008 -0.392288 8 1 0 3.031530 1.312817 -0.117084 9 1 0 1.895863 -1.536689 0.116408 10 1 0 0.243640 -0.159735 1.501686 11 1 0 0.668240 1.269963 0.561788 12 1 0 -0.243640 0.159735 -1.501686 13 1 0 -0.668240 -1.269963 -0.561788 14 1 0 -1.895863 1.536689 -0.116408 15 1 0 -3.923428 0.284008 0.392288 16 1 0 -3.031530 -1.312817 0.117084 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2722293 1.3349006 1.3145067 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4881454632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Optimsing the reactants and products\Anti\kl1111_ANTI_2_DFTSTAR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000011 -0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611710419 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067607 0.000013439 -0.000025564 2 6 -0.000053628 0.000010861 0.000018568 3 6 -0.000172101 -0.000106249 -0.000184265 4 6 0.000172101 0.000106249 0.000184265 5 6 0.000053628 -0.000010861 -0.000018568 6 6 -0.000067607 -0.000013439 0.000025564 7 1 -0.000020992 0.000009699 0.000018405 8 1 0.000018181 -0.000000282 -0.000007193 9 1 0.000016414 -0.000027825 0.000001850 10 1 0.000024801 0.000011274 0.000045263 11 1 0.000012735 0.000051889 0.000041477 12 1 -0.000024801 -0.000011274 -0.000045263 13 1 -0.000012735 -0.000051889 -0.000041477 14 1 -0.000016414 0.000027825 -0.000001850 15 1 0.000020992 -0.000009699 -0.000018405 16 1 -0.000018181 0.000000282 0.000007193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184265 RMS 0.000062341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145389 RMS 0.000029834 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.47D-06 DEPred=-3.08D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-03 DXNew= 5.0454D-01 1.9737D-02 Trust test= 1.13D+00 RLast= 6.58D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00663 0.00671 0.01597 0.01608 Eigenvalues --- 0.02904 0.02906 0.02906 0.02941 0.04039 Eigenvalues --- 0.04079 0.05199 0.05399 0.08604 0.09337 Eigenvalues --- 0.12841 0.12901 0.15739 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16074 0.20717 0.21945 Eigenvalues --- 0.22000 0.22085 0.26545 0.31633 0.32350 Eigenvalues --- 0.33576 0.33649 0.33840 0.33917 0.34559 Eigenvalues --- 0.34618 0.35055 0.35068 0.35284 0.35343 Eigenvalues --- 0.57602 0.63796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.43690160D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15030 -0.15030 Iteration 1 RMS(Cart)= 0.00039813 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 0.00007 0.00017 -0.00003 0.00014 2.51998 R2 2.05391 -0.00003 0.00001 -0.00008 -0.00008 2.05384 R3 2.05700 0.00000 0.00002 -0.00001 0.00002 2.05701 R4 2.84248 0.00002 0.00011 -0.00004 0.00007 2.84255 R5 2.06325 0.00003 0.00005 0.00006 0.00011 2.06336 R6 2.92649 -0.00015 -0.00010 -0.00062 -0.00073 2.92576 R7 2.07802 0.00003 0.00004 0.00007 0.00011 2.07813 R8 2.07465 0.00005 0.00001 0.00017 0.00018 2.07483 R9 2.84248 0.00002 0.00011 -0.00004 0.00007 2.84255 R10 2.07802 0.00003 0.00004 0.00007 0.00011 2.07813 R11 2.07465 0.00005 0.00001 0.00017 0.00018 2.07483 R12 2.51984 0.00007 0.00017 -0.00003 0.00014 2.51998 R13 2.06325 0.00003 0.00005 0.00006 0.00011 2.06336 R14 2.05391 -0.00003 0.00001 -0.00008 -0.00008 2.05384 R15 2.05700 0.00000 0.00002 -0.00001 0.00002 2.05701 A1 2.12723 -0.00002 0.00002 -0.00015 -0.00013 2.12710 A2 2.12306 0.00003 0.00004 0.00017 0.00021 2.12327 A3 2.03289 -0.00001 -0.00006 -0.00002 -0.00008 2.03280 A4 2.18660 0.00004 0.00019 0.00009 0.00028 2.18688 A5 2.07691 -0.00004 -0.00011 -0.00017 -0.00028 2.07663 A6 2.01960 -0.00001 -0.00008 0.00008 0.00000 2.01959 A7 1.96607 0.00002 0.00021 0.00003 0.00023 1.96630 A8 1.91642 -0.00003 -0.00003 -0.00030 -0.00033 1.91609 A9 1.91553 -0.00001 -0.00015 0.00006 -0.00009 1.91544 A10 1.88800 0.00003 0.00007 0.00025 0.00032 1.88832 A11 1.91274 0.00001 0.00005 0.00022 0.00027 1.91301 A12 1.86201 -0.00002 -0.00017 -0.00027 -0.00044 1.86156 A13 1.96607 0.00002 0.00021 0.00003 0.00023 1.96630 A14 1.88800 0.00003 0.00007 0.00025 0.00032 1.88832 A15 1.91274 0.00001 0.00005 0.00022 0.00027 1.91301 A16 1.91642 -0.00003 -0.00003 -0.00030 -0.00033 1.91609 A17 1.91553 -0.00001 -0.00015 0.00006 -0.00009 1.91544 A18 1.86201 -0.00002 -0.00017 -0.00027 -0.00044 1.86156 A19 2.18660 0.00004 0.00019 0.00009 0.00028 2.18688 A20 2.01960 -0.00001 -0.00008 0.00008 0.00000 2.01959 A21 2.07691 -0.00004 -0.00011 -0.00017 -0.00028 2.07663 A22 2.12723 -0.00002 0.00002 -0.00015 -0.00013 2.12710 A23 2.12306 0.00003 0.00004 0.00017 0.00021 2.12327 A24 2.03289 -0.00001 -0.00006 -0.00002 -0.00008 2.03280 D1 -3.13388 -0.00001 0.00012 -0.00078 -0.00065 -3.13453 D2 -0.00647 -0.00001 0.00005 -0.00020 -0.00014 -0.00662 D3 0.01268 -0.00001 0.00009 -0.00038 -0.00029 0.01239 D4 3.14008 0.00000 0.00002 0.00020 0.00022 3.14030 D5 2.06962 0.00000 -0.00020 0.00012 -0.00008 2.06954 D6 -2.10822 0.00002 0.00001 0.00024 0.00025 -2.10797 D7 -0.06670 -0.00002 -0.00030 -0.00023 -0.00053 -0.06724 D8 -1.05820 -0.00001 -0.00013 -0.00044 -0.00057 -1.05877 D9 1.04715 0.00002 0.00008 -0.00032 -0.00024 1.04690 D10 3.08866 -0.00003 -0.00023 -0.00079 -0.00102 3.08764 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02003 -0.00001 0.00015 -0.00019 -0.00004 -1.02008 D13 1.00370 -0.00001 0.00001 -0.00026 -0.00025 1.00345 D14 1.02003 0.00001 -0.00015 0.00019 0.00004 1.02008 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11786 0.00000 -0.00014 -0.00007 -0.00020 -1.11806 D17 -1.00370 0.00001 -0.00001 0.00026 0.00025 -1.00345 D18 1.11786 0.00000 0.00014 0.00007 0.00020 1.11806 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -2.06962 0.00000 0.00020 -0.00012 0.00008 -2.06954 D21 1.05820 0.00001 0.00013 0.00044 0.00057 1.05877 D22 2.10822 -0.00002 -0.00001 -0.00024 -0.00025 2.10797 D23 -1.04715 -0.00002 -0.00008 0.00032 0.00024 -1.04690 D24 0.06670 0.00002 0.00030 0.00023 0.00053 0.06724 D25 -3.08866 0.00003 0.00023 0.00079 0.00102 -3.08764 D26 3.13388 0.00001 -0.00012 0.00078 0.00065 3.13453 D27 -0.01268 0.00001 -0.00009 0.00038 0.00029 -0.01239 D28 0.00647 0.00001 -0.00005 0.00020 0.00014 0.00662 D29 -3.14008 0.00000 -0.00002 -0.00020 -0.00022 -3.14030 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-2.061304D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5486 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0979 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0979 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.3334 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.0918 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8812 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6425 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4757 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2829 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.9981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7144 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6474 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.8028 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7516 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1745 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.592 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6852 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6474 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.1745 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.592 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.8028 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7516 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6852 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2829 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7144 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9981 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8812 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6425 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4757 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5579 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.3708 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.7264 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 179.9134 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 118.5806 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -120.7922 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -3.8219 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -60.6302 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 59.997 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 176.9673 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -58.4435 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 57.5078 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.4435 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.0487 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.5078 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.0487 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -118.5806 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.6302 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 120.7922 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -59.997 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 3.8219 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -176.9673 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.5579 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.7264 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.3708 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998146 0.224963 -0.135157 2 6 0 1.881073 -0.445450 0.149034 3 6 0 0.559583 0.179007 0.504369 4 6 0 -0.559583 -0.179007 -0.504369 5 6 0 -1.881073 0.445450 -0.149034 6 6 0 -2.998146 -0.224963 0.135157 7 1 0 3.923428 -0.284008 -0.392288 8 1 0 3.031530 1.312817 -0.117084 9 1 0 1.895863 -1.536689 0.116408 10 1 0 0.243640 -0.159735 1.501686 11 1 0 0.668240 1.269963 0.561788 12 1 0 -0.243640 0.159735 -1.501686 13 1 0 -0.668240 -1.269963 -0.561788 14 1 0 -1.895863 1.536689 -0.116408 15 1 0 -3.923428 0.284008 0.392288 16 1 0 -3.031530 -1.312817 0.117084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333443 0.000000 3 C 2.521447 1.504176 0.000000 4 C 3.599575 2.540615 1.548630 0.000000 5 C 4.884218 3.877666 2.540615 1.504176 0.000000 6 C 6.019221 4.884218 3.599575 2.521447 1.333443 7 H 1.086883 2.119034 3.511955 4.485640 5.855212 8 H 1.088516 2.117989 2.789669 3.907892 4.988689 9 H 2.093258 1.091826 2.209020 2.873652 4.273708 10 H 3.227158 2.143009 1.099639 2.160971 2.757813 11 H 2.646926 2.141021 1.097856 2.178015 2.772018 12 H 3.518641 2.757813 2.160971 1.099639 2.143009 13 H 3.982361 2.772018 2.178015 1.097856 2.141021 14 H 5.066784 4.273708 2.873652 2.209020 1.091826 15 H 6.941892 5.855212 4.485640 3.511955 2.119034 16 H 6.227792 4.988689 3.907892 2.789669 2.117989 6 7 8 9 10 6 C 0.000000 7 H 6.941892 0.000000 8 H 6.227792 1.849613 0.000000 9 H 5.066784 2.437006 3.076352 0.000000 10 H 3.518641 4.140461 3.544173 2.558288 0.000000 11 H 3.982361 3.731131 2.459237 3.095596 1.762875 12 H 3.227158 4.334989 3.738109 3.173886 3.059370 13 H 2.646926 4.699388 4.533962 2.665655 2.514369 14 H 2.093258 6.103703 4.932476 4.886414 3.173886 15 H 1.086883 7.906412 7.049067 6.103703 4.334989 16 H 1.088516 7.049067 6.611315 4.932476 3.738109 11 12 13 14 15 11 H 0.000000 12 H 2.514369 0.000000 13 H 3.082178 1.762875 0.000000 14 H 2.665655 2.558288 3.095596 0.000000 15 H 4.699388 4.140461 3.731131 2.437006 0.000000 16 H 4.533962 3.544173 2.459237 3.076352 1.849613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998146 0.224963 -0.135157 2 6 0 1.881073 -0.445450 0.149034 3 6 0 0.559583 0.179007 0.504369 4 6 0 -0.559583 -0.179007 -0.504369 5 6 0 -1.881073 0.445450 -0.149034 6 6 0 -2.998146 -0.224963 0.135157 7 1 0 3.923428 -0.284008 -0.392288 8 1 0 3.031530 1.312817 -0.117084 9 1 0 1.895863 -1.536689 0.116408 10 1 0 0.243640 -0.159735 1.501686 11 1 0 0.668240 1.269963 0.561788 12 1 0 -0.243640 0.159735 -1.501686 13 1 0 -0.668240 -1.269963 -0.561788 14 1 0 -1.895863 1.536689 -0.116408 15 1 0 -3.923428 0.284008 0.392288 16 1 0 -3.031530 -1.312817 0.117084 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2722293 1.3349006 1.3145067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18697 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80861 -0.76795 -0.70910 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47486 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39954 -0.38010 -0.35061 -0.33835 Alpha occ. eigenvalues -- -0.32902 -0.25911 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02743 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14703 0.15084 0.15802 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19144 0.20591 0.24344 0.29684 0.31250 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48793 0.51649 0.53034 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58041 0.60557 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66974 0.67852 0.68785 0.70362 Alpha virt. eigenvalues -- 0.74653 0.76291 0.79367 0.83504 0.84899 Alpha virt. eigenvalues -- 0.86692 0.87557 0.90054 0.90137 0.93158 Alpha virt. eigenvalues -- 0.93343 0.95927 0.96574 0.99385 1.10446 Alpha virt. eigenvalues -- 1.17507 1.18916 1.30461 1.30961 1.33677 Alpha virt. eigenvalues -- 1.37827 1.47333 1.48769 1.60929 1.62172 Alpha virt. eigenvalues -- 1.67725 1.71134 1.75444 1.85518 1.90217 Alpha virt. eigenvalues -- 1.91170 1.94115 1.98940 1.99916 2.01718 Alpha virt. eigenvalues -- 2.08920 2.13623 2.20147 2.23359 2.25370 Alpha virt. eigenvalues -- 2.34900 2.35759 2.41834 2.46351 2.51937 Alpha virt. eigenvalues -- 2.59865 2.61712 2.78461 2.78818 2.85130 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12836 4.18603 4.32157 Alpha virt. eigenvalues -- 4.39386 4.51474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007076 0.685023 -0.032345 -0.001601 -0.000045 -0.000001 2 C 0.685023 4.770208 0.388370 -0.041044 0.003959 -0.000045 3 C -0.032345 0.388370 5.054691 0.351856 -0.041044 -0.001601 4 C -0.001601 -0.041044 0.351856 5.054691 0.388370 -0.032345 5 C -0.000045 0.003959 -0.041044 0.388370 4.770208 0.685023 6 C -0.000001 -0.000045 -0.001601 -0.032345 0.685023 5.007076 7 H 0.365375 -0.024699 0.004904 -0.000103 0.000002 0.000000 8 H 0.368712 -0.035268 -0.012420 0.000191 -0.000008 0.000000 9 H -0.047496 0.367113 -0.056910 -0.002111 0.000030 0.000000 10 H 0.000819 -0.032371 0.363104 -0.043993 0.000508 0.001653 11 H -0.006776 -0.037933 0.367808 -0.038439 -0.002062 0.000083 12 H 0.001653 0.000508 -0.043993 0.363104 -0.032371 0.000819 13 H 0.000083 -0.002062 -0.038439 0.367808 -0.037933 -0.006776 14 H 0.000000 0.000030 -0.002111 -0.056910 0.367113 -0.047496 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024699 0.365375 16 H 0.000000 -0.000008 0.000191 -0.012420 -0.035268 0.368712 7 8 9 10 11 12 1 C 0.365375 0.368712 -0.047496 0.000819 -0.006776 0.001653 2 C -0.024699 -0.035268 0.367113 -0.032371 -0.037933 0.000508 3 C 0.004904 -0.012420 -0.056910 0.363104 0.367808 -0.043993 4 C -0.000103 0.000191 -0.002111 -0.043993 -0.038439 0.363104 5 C 0.000002 -0.000008 0.000030 0.000508 -0.002062 -0.032371 6 C 0.000000 0.000000 0.000000 0.001653 0.000083 0.000819 7 H 0.568438 -0.043775 -0.008197 -0.000207 0.000054 -0.000051 8 H -0.043775 0.574913 0.006121 0.000154 0.007093 0.000066 9 H -0.008197 0.006121 0.610149 -0.001952 0.005400 -0.000168 10 H -0.000207 0.000154 -0.001952 0.596181 -0.035469 0.006296 11 H 0.000054 0.007093 0.005400 -0.035469 0.597625 -0.004585 12 H -0.000051 0.000066 -0.000168 0.006296 -0.004585 0.596181 13 H 0.000005 0.000020 0.004043 -0.004585 0.005347 -0.035469 14 H 0.000000 0.000000 0.000006 -0.000168 0.004043 -0.001952 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 -0.000207 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.000154 13 14 15 16 1 C 0.000083 0.000000 0.000000 0.000000 2 C -0.002062 0.000030 0.000002 -0.000008 3 C -0.038439 -0.002111 -0.000103 0.000191 4 C 0.367808 -0.056910 0.004904 -0.012420 5 C -0.037933 0.367113 -0.024699 -0.035268 6 C -0.006776 -0.047496 0.365375 0.368712 7 H 0.000005 0.000000 0.000000 0.000000 8 H 0.000020 0.000000 0.000000 0.000000 9 H 0.004043 0.000006 0.000000 0.000000 10 H -0.004585 -0.000168 -0.000051 0.000066 11 H 0.005347 0.004043 0.000005 0.000020 12 H -0.035469 -0.001952 -0.000207 0.000154 13 H 0.597625 0.005400 0.000054 0.007093 14 H 0.005400 0.610149 -0.008197 0.006121 15 H 0.000054 -0.008197 0.568438 -0.043775 16 H 0.007093 0.006121 -0.043775 0.574913 Mulliken charges: 1 1 C -0.340479 2 C -0.041783 3 C -0.301959 4 C -0.301959 5 C -0.041783 6 C -0.340479 7 H 0.138253 8 H 0.134200 9 H 0.123970 10 H 0.150013 11 H 0.137785 12 H 0.150013 13 H 0.137785 14 H 0.123970 15 H 0.138253 16 H 0.134200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068026 2 C 0.082187 3 C -0.014161 4 C -0.014161 5 C 0.082187 6 C -0.068026 Electronic spatial extent (au): = 926.1886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3830 YY= -35.7636 ZZ= -40.5722 XY= -0.0848 XZ= -1.1521 YZ= -0.1028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1434 YY= 2.4760 ZZ= -2.3326 XY= -0.0848 XZ= -1.1521 YZ= -0.1028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2893 YYYY= -100.1706 ZZZZ= -84.1956 XXXY= -8.1742 XXXZ= -27.9227 YYYX= -0.5136 YYYZ= -0.9699 ZZZX= 0.2431 ZZZY= -2.0583 XXYY= -187.2733 XXZZ= -215.7642 YYZZ= -33.3412 XXYZ= 1.7431 YYXZ= -0.3351 ZZXY= -0.8871 N-N= 2.114881454632D+02 E-N=-9.649432686515D+02 KE= 2.322233593941D+02 Symmetry AG KE= 1.176802044239D+02 Symmetry AU KE= 1.145431549703D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C6H10|KL1111|22-Ma r-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||anti2 DFT||0,1|C,2.9981460858,0.2249630813,-0.1351566652|C,1.88107 29748,-0.4454504362,0.1490339062|C,0.559582527,0.1790066839,0.50436889 4|C,-0.559582527,-0.1790066839,-0.504368894|C,-1.8810729748,0.44545043 62,-0.1490339062|C,-2.9981460858,-0.2249630813,0.1351566652|H,3.923427 7996,-0.2840083315,-0.3922876213|H,3.0315301775,1.3128171838,-0.117084 4754|H,1.8958631818,-1.5366886668,0.1164079963|H,0.2436399479,-0.15973 48062,1.501686024|H,0.6682395943,1.2699626806,0.5617875171|H,-0.243639 9479,0.1597348062,-1.501686024|H,-0.6682395943,-1.2699626806,-0.561787 5171|H,-1.8958631818,1.5366886668,-0.1164079963|H,-3.9234277996,0.2840 083315,0.3922876213|H,-3.0315301775,-1.3128171838,0.1170844754||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-234.6117104|RMSD=8.689e-009|RMSF=6.2 34e-005|Dipole=0.,0.,0.|Quadrupole=-0.1066052,1.8408679,-1.7342627,-0. 0630445,-0.8565348,-0.0764617|PG=CI [X(C6H10)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 15:45:58 2015.