Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5612. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IR C\boat\KK_OPT_boat_fromIRC.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- KK_opt_fromICR_boat ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92784 0.59278 0. C -1.53639 0.20206 -1.09987 C -1.36881 -1.15681 -1.73284 C -0.73123 -1.05355 -3.1458 C -1.64373 -0.35651 -4.1251 C -1.3835 0.79371 -4.71021 H -1.06776 1.5774 0.40414 H -0.26488 -0.05503 0.54434 H -2.18733 0.88019 -1.6214 H -2.33624 -1.64443 -1.82073 H -0.74338 -1.7804 -1.10369 H 0.2113 -0.52434 -3.07035 H -0.52299 -2.05785 -3.50471 H -2.57222 -0.86228 -4.33132 H -0.46869 1.32688 -4.52776 H -2.0719 1.24871 -5.3968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,8) 1.0749 estimate D2E/DX2 ! ! R4 R(2,3) 1.5084 estimate D2E/DX2 ! ! R5 R(2,9) 1.075 estimate D2E/DX2 ! ! R6 R(3,4) 1.5536 estimate D2E/DX2 ! ! R7 R(3,10) 1.0869 estimate D2E/DX2 ! ! R8 R(3,11) 1.0844 estimate D2E/DX2 ! ! R9 R(4,5) 1.5091 estimate D2E/DX2 ! ! R10 R(4,12) 1.0836 estimate D2E/DX2 ! ! R11 R(4,13) 1.0866 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,14) 1.0772 estimate D2E/DX2 ! ! R14 R(6,15) 1.0745 estimate D2E/DX2 ! ! R15 R(6,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.7736 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9624 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.264 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5187 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8725 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5935 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.5535 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.8278 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.7961 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.7568 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.2206 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.5941 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8843 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.0324 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.5189 estimate D2E/DX2 ! ! A16 A(5,4,12) 110.2155 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.1725 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.9198 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.9207 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.374 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.7033 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.7618 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8607 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3774 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.0187 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.5119 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.0693 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.5761 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -116.5301 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 122.8103 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 4.6924 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 62.0343 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -58.6253 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -176.7432 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -66.2284 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 55.945 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 173.2548 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 55.0558 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 177.2293 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -65.461 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 172.2149 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -65.6116 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 51.6981 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 115.7081 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -63.7712 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -5.7859 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 174.7348 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -124.1565 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 56.3642 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 0.4709 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -179.6767 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 179.9293 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -0.2183 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927835 0.592784 0.000000 2 6 0 -1.536385 0.202058 -1.099866 3 6 0 -1.368805 -1.156807 -1.732842 4 6 0 -0.731233 -1.053549 -3.145799 5 6 0 -1.643725 -0.356511 -4.125100 6 6 0 -1.383502 0.793705 -4.710208 7 1 0 -1.067760 1.577402 0.404142 8 1 0 -0.264876 -0.055031 0.544340 9 1 0 -2.187329 0.880190 -1.621395 10 1 0 -2.336242 -1.644432 -1.820726 11 1 0 -0.743377 -1.780405 -1.103690 12 1 0 0.211302 -0.524343 -3.070345 13 1 0 -0.522991 -2.057849 -3.504714 14 1 0 -2.572218 -0.862281 -4.331324 15 1 0 -0.468687 1.326875 -4.527756 16 1 0 -2.071896 1.248711 -5.396799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316322 0.000000 3 C 2.501652 1.508395 0.000000 4 C 3.555997 2.531928 1.553579 0.000000 5 C 4.293030 3.078240 2.537509 1.509150 0.000000 6 C 4.736461 3.661692 3.559413 2.507026 1.316459 7 H 1.073491 2.091225 3.483278 4.431392 4.958406 8 H 1.074935 2.094336 2.760096 3.851189 4.878092 9 H 2.073125 1.074980 2.198126 2.860658 2.844902 10 H 3.209951 2.137507 1.086939 2.163566 2.729187 11 H 2.623772 2.135190 1.084374 2.167643 3.459338 12 H 3.460148 2.732189 2.164639 1.083570 2.140514 13 H 4.412797 3.452165 2.160280 1.086648 2.129666 14 H 4.856087 3.556415 2.878725 2.198017 1.077233 15 H 4.609803 3.762396 3.845833 2.764987 2.092040 16 H 5.555588 4.454872 4.439080 3.487804 2.092196 6 7 8 9 10 6 C 0.000000 7 H 5.183672 0.000000 8 H 5.438930 1.824586 0.000000 9 H 3.192864 2.417093 3.043168 0.000000 10 H 3.898889 4.115738 3.522824 2.536853 0.000000 11 H 4.476916 3.695084 2.433492 3.071120 1.752098 12 H 2.640039 4.257393 3.675996 3.134581 3.050595 13 H 3.213263 5.365723 4.524682 3.866392 2.508906 14 H 2.073376 5.535349 5.454135 3.244697 2.640180 15 H 1.074451 4.974463 5.260929 3.405906 4.432205 16 H 1.073463 5.896376 6.345250 3.795103 4.607435 11 12 13 14 15 11 H 0.000000 12 H 2.521277 0.000000 13 H 2.427028 1.754852 0.000000 14 H 3.821679 3.074452 2.512369 0.000000 15 H 4.631941 2.452232 3.536371 3.042340 0.000000 16 H 5.419528 3.710674 4.112473 2.416991 1.825273 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 2.492798 -0.706336 0.198812 2 6 0 1.343173 -0.383672 -0.355222 3 6 0 0.703307 0.979270 -0.264566 4 6 0 -0.654457 0.923398 0.488402 5 6 0 -1.689893 0.135826 -0.276539 6 6 0 -2.234695 -0.990265 0.133550 7 1 0 2.900675 -1.696111 0.119025 8 1 0 3.076176 0.005163 0.754620 9 1 0 0.783947 -1.124036 -0.898095 10 1 0 0.533303 1.373897 -1.262967 11 1 0 1.368729 1.663911 0.249582 12 1 0 -0.498097 0.484945 1.466888 13 1 0 -1.012297 1.939528 0.630652 14 1 0 -1.975160 0.551104 -1.228694 15 1 0 -1.973743 -1.434305 1.076513 16 1 0 -2.964932 -1.513422 -0.454143 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7930724 1.9767191 1.6880990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0443274483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692612939 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17318 -11.16844 -11.16824 -11.16772 -11.15847 Alpha occ. eigenvalues -- -11.15413 -1.09980 -1.04961 -0.97675 -0.86568 Alpha occ. eigenvalues -- -0.76651 -0.74684 -0.65354 -0.63731 -0.59999 Alpha occ. eigenvalues -- -0.59633 -0.54887 -0.52209 -0.50758 -0.47383 Alpha occ. eigenvalues -- -0.46443 -0.36954 -0.35250 Alpha virt. eigenvalues -- 0.18494 0.19563 0.29143 0.30094 0.30557 Alpha virt. eigenvalues -- 0.31035 0.33366 0.36063 0.36348 0.37438 Alpha virt. eigenvalues -- 0.38097 0.38875 0.43639 0.50427 0.52546 Alpha virt. eigenvalues -- 0.59902 0.60617 0.86483 0.87544 0.94219 Alpha virt. eigenvalues -- 0.94836 0.96891 1.01335 1.02919 1.04109 Alpha virt. eigenvalues -- 1.09029 1.10093 1.11552 1.11936 1.14179 Alpha virt. eigenvalues -- 1.17365 1.19464 1.29446 1.31554 1.34778 Alpha virt. eigenvalues -- 1.34908 1.38402 1.39946 1.40469 1.43536 Alpha virt. eigenvalues -- 1.44732 1.53189 1.59814 1.64030 1.65507 Alpha virt. eigenvalues -- 1.74204 1.76928 2.00746 2.08915 2.33326 Alpha virt. eigenvalues -- 2.48624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196520 0.543781 -0.080825 0.000420 0.000187 0.000062 2 C 0.543781 5.290624 0.266672 -0.091966 -0.000758 0.000199 3 C -0.080825 0.266672 5.462339 0.248823 -0.091273 0.000491 4 C 0.000420 -0.091966 0.248823 5.455302 0.270558 -0.079353 5 C 0.000187 -0.000758 -0.091273 0.270558 5.289744 0.541843 6 C 0.000062 0.000199 0.000491 -0.079353 0.541843 5.195394 7 H 0.396775 -0.051683 0.002661 -0.000070 0.000001 0.000001 8 H 0.399767 -0.054816 -0.001868 0.000019 -0.000002 -0.000001 9 H -0.039285 0.395447 -0.039335 -0.001394 0.004081 0.001567 10 H 0.000997 -0.047858 0.384024 -0.048345 -0.001290 0.000175 11 H 0.001853 -0.050316 0.393756 -0.037738 0.003550 -0.000049 12 H 0.001049 -0.000296 -0.041720 0.388846 -0.048955 0.001798 13 H -0.000026 0.004138 -0.044782 0.386547 -0.048403 0.001174 14 H 0.000001 0.000151 0.000127 -0.040468 0.397856 -0.041091 15 H 0.000007 0.000089 0.000002 -0.001819 -0.054325 0.399438 16 H 0.000000 0.000004 -0.000072 0.002586 -0.051589 0.395951 7 8 9 10 11 12 1 C 0.396775 0.399767 -0.039285 0.000997 0.001853 0.001049 2 C -0.051683 -0.054816 0.395447 -0.047858 -0.050316 -0.000296 3 C 0.002661 -0.001868 -0.039335 0.384024 0.393756 -0.041720 4 C -0.000070 0.000019 -0.001394 -0.048345 -0.037738 0.388846 5 C 0.000001 -0.000002 0.004081 -0.001290 0.003550 -0.048955 6 C 0.000001 -0.000001 0.001567 0.000175 -0.000049 0.001798 7 H 0.467770 -0.021979 -0.001957 -0.000064 0.000056 -0.000012 8 H -0.021979 0.472726 0.002197 0.000071 0.002383 0.000059 9 H -0.001957 0.002197 0.442232 -0.000262 0.002170 0.000293 10 H -0.000064 0.000071 -0.000262 0.513918 -0.023270 0.003157 11 H 0.000056 0.002383 0.002170 -0.023270 0.491845 -0.000868 12 H -0.000012 0.000059 0.000293 0.003157 -0.000868 0.489762 13 H 0.000001 -0.000002 0.000011 -0.000536 -0.002074 -0.021916 14 H 0.000000 0.000000 0.000067 0.001846 -0.000039 0.002210 15 H 0.000000 0.000000 0.000039 0.000006 -0.000001 0.002256 16 H 0.000000 0.000000 0.000034 0.000001 0.000001 0.000056 13 14 15 16 1 C -0.000026 0.000001 0.000007 0.000000 2 C 0.004138 0.000151 0.000089 0.000004 3 C -0.044782 0.000127 0.000002 -0.000072 4 C 0.386547 -0.040468 -0.001819 0.002586 5 C -0.048403 0.397856 -0.054325 -0.051589 6 C 0.001174 -0.041091 0.399438 0.395951 7 H 0.000001 0.000000 0.000000 0.000000 8 H -0.000002 0.000000 0.000000 0.000000 9 H 0.000011 0.000067 0.000039 0.000034 10 H -0.000536 0.001846 0.000006 0.000001 11 H -0.002074 -0.000039 -0.000001 0.000001 12 H -0.021916 0.002210 0.002256 0.000056 13 H 0.504552 -0.000737 0.000054 -0.000062 14 H -0.000737 0.460525 0.002296 -0.002089 15 H 0.000054 0.002296 0.464641 -0.021377 16 H -0.000062 -0.002089 -0.021377 0.466673 Mulliken charges: 1 1 C -0.421281 2 C -0.203412 3 C -0.459019 4 C -0.451946 5 C -0.211224 6 C -0.417598 7 H 0.208502 8 H 0.201444 9 H 0.234095 10 H 0.217431 11 H 0.218741 12 H 0.224280 13 H 0.222063 14 H 0.219346 15 H 0.208694 16 H 0.209884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011335 2 C 0.030683 3 C -0.022846 4 C -0.005604 5 C 0.008122 6 C 0.000980 Electronic spatial extent (au): = 762.8519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1537 Y= 0.2917 Z= -0.0513 Tot= 0.3337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2131 YY= -37.4231 ZZ= -39.0689 XY= 0.7485 XZ= 2.2593 YZ= -0.1043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3114 YY= 1.4786 ZZ= -0.1672 XY= 0.7485 XZ= 2.2593 YZ= -0.1043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9338 YYY= -0.5638 ZZZ= -0.0698 XYY= -0.0477 XXY= -4.9140 XXZ= 1.1890 XZZ= -3.4091 YZZ= 0.7064 YYZ= 0.0380 XYZ= 1.8334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.4162 YYYY= -217.7119 ZZZZ= -92.0285 XXXY= 9.3849 XXXZ= 31.5121 YYYX= -2.6978 YYYZ= 1.4417 ZZZX= 3.0192 ZZZY= -2.7061 XXYY= -146.0448 XXZZ= -142.0818 YYZZ= -51.8565 XXYZ= 1.4984 YYXZ= -0.0938 ZZXY= 3.0260 N-N= 2.180443274483D+02 E-N=-9.743133589769D+02 KE= 2.312822672118D+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 -0.000112172 -0.000171403 0.000164091 2 6 0.000177390 0.000144334 0.000089869 3 6 0.000020621 0.000090215 -0.000018401 4 6 0.000008905 0.000048464 -0.000028507 5 6 -0.000026412 -0.000019355 -0.000051157 6 6 -0.000056209 -0.000085708 -0.000156013 7 1 0.000002406 -0.000015257 0.000023188 8 1 -0.000088267 0.000017390 -0.000020830 9 1 0.000088173 -0.000019502 0.000038025 10 1 0.000004258 0.000018214 -0.000000524 11 1 -0.000006850 0.000006077 -0.000004898 12 1 -0.000001244 0.000005193 -0.000006116 13 1 0.000002256 0.000004637 0.000001550 14 1 0.000000100 -0.000001764 0.000003051 15 1 -0.000007601 -0.000007679 -0.000021069 16 1 -0.000005353 -0.000013855 -0.000012259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177390 RMS 0.000064605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790894 RMS 0.000161417 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00645 0.00655 0.01713 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04159 Eigenvalues --- 0.04182 0.05432 0.05441 0.09141 0.09171 Eigenvalues --- 0.12702 0.12728 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21978 Eigenvalues --- 0.22000 0.22001 0.27349 0.31436 0.31512 Eigenvalues --- 0.35169 0.35203 0.35471 0.35566 0.36331 Eigenvalues --- 0.36608 0.36613 0.36673 0.36792 0.36796 Eigenvalues --- 0.62822 0.62857 RFO step: Lambda=-7.08392832D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03975396 RMS(Int)= 0.00038191 Iteration 2 RMS(Cart)= 0.00058122 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48749 0.00000 0.00000 0.00000 0.00000 2.48748 R2 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02859 R3 2.03133 -0.00008 0.00000 -0.00021 -0.00021 2.03113 R4 2.85045 0.00008 0.00000 0.00024 0.00024 2.85069 R5 2.03142 -0.00008 0.00000 -0.00023 -0.00023 2.03119 R6 2.93584 0.00021 0.00000 0.00075 0.00075 2.93659 R7 2.05402 -0.00001 0.00000 -0.00003 -0.00003 2.05398 R8 2.04917 -0.00001 0.00000 -0.00003 -0.00003 2.04914 R9 2.85188 0.00015 0.00000 0.00049 0.00049 2.85236 R10 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R11 2.05347 0.00000 0.00000 -0.00001 -0.00001 2.05346 R12 2.48775 -0.00002 0.00000 -0.00004 -0.00004 2.48771 R13 2.03568 0.00000 0.00000 0.00000 0.00000 2.03568 R14 2.03042 -0.00001 0.00000 -0.00004 -0.00004 2.03038 R15 2.02855 0.00001 0.00000 0.00001 0.00001 2.02857 A1 2.12535 0.00004 0.00000 0.00025 0.00025 2.12560 A2 2.12865 -0.00004 0.00000 -0.00023 -0.00023 2.12842 A3 2.02919 0.00000 0.00000 -0.00003 -0.00003 2.02916 A4 2.17326 -0.00019 0.00000 -0.00082 -0.00083 2.17243 A5 2.09217 0.00007 0.00000 0.00032 0.00032 2.09249 A6 2.01749 0.00012 0.00000 0.00063 0.00063 2.01811 A7 1.94698 0.00079 0.00000 0.00393 0.00393 1.95091 A8 1.91686 -0.00011 0.00000 0.00026 0.00026 1.91711 A9 1.91630 -0.00037 0.00000 -0.00202 -0.00202 1.91428 A10 1.89816 -0.00034 0.00000 -0.00170 -0.00170 1.89647 A11 1.90626 -0.00010 0.00000 0.00002 0.00002 1.90628 A12 1.87787 0.00011 0.00000 -0.00064 -0.00064 1.87723 A13 1.95275 0.00026 0.00000 0.00131 0.00131 1.95406 A14 1.90297 0.00000 0.00000 0.00177 0.00176 1.90474 A15 1.89401 -0.00014 0.00000 -0.00230 -0.00230 1.89171 A16 1.92362 0.00004 0.00000 0.00233 0.00233 1.92595 A17 1.90542 -0.00020 0.00000 -0.00297 -0.00297 1.90245 A18 1.88356 0.00003 0.00000 -0.00027 -0.00027 1.88329 A19 2.18028 0.00029 0.00000 0.00134 0.00133 2.18161 A20 2.01366 -0.00015 0.00000 -0.00068 -0.00068 2.01298 A21 2.08922 -0.00014 0.00000 -0.00063 -0.00063 2.08859 A22 2.12514 0.00002 0.00000 0.00014 0.00014 2.12528 A23 2.12687 -0.00002 0.00000 -0.00015 -0.00015 2.12672 A24 2.03117 0.00000 0.00000 0.00001 0.00001 2.03118 D1 3.12447 0.00007 0.00000 0.00375 0.00375 3.12821 D2 0.00893 -0.00004 0.00000 -0.00289 -0.00289 0.00604 D3 -0.01866 0.00001 0.00000 0.00195 0.00195 -0.01671 D4 -3.13419 -0.00010 0.00000 -0.00469 -0.00469 -3.13888 D5 -2.03383 -0.00023 0.00000 -0.02323 -0.02323 -2.05706 D6 2.14344 -0.00024 0.00000 -0.02384 -0.02384 2.11961 D7 0.08190 -0.00008 0.00000 -0.02199 -0.02199 0.05991 D8 1.08270 -0.00012 0.00000 -0.01685 -0.01685 1.06586 D9 -1.02320 -0.00013 0.00000 -0.01746 -0.01746 -1.04066 D10 -3.08475 0.00003 0.00000 -0.01561 -0.01561 -3.10036 D11 -1.15590 -0.00028 0.00000 -0.04618 -0.04618 -1.20209 D12 0.97643 -0.00006 0.00000 -0.04115 -0.04115 0.93528 D13 3.02387 -0.00010 0.00000 -0.04178 -0.04178 2.98209 D14 0.96090 -0.00015 0.00000 -0.04449 -0.04449 0.91641 D15 3.09323 0.00007 0.00000 -0.03946 -0.03946 3.05378 D16 -1.14251 0.00003 0.00000 -0.04009 -0.04009 -1.18260 D17 3.00572 -0.00027 0.00000 -0.04621 -0.04621 2.95950 D18 -1.14514 -0.00005 0.00000 -0.04118 -0.04118 -1.18632 D19 0.90230 -0.00009 0.00000 -0.04181 -0.04181 0.86049 D20 2.01949 0.00021 0.00000 0.01433 0.01433 2.03382 D21 -1.11302 0.00014 0.00000 0.01029 0.01029 -1.10273 D22 -0.10098 0.00001 0.00000 0.00956 0.00956 -0.09142 D23 3.04970 -0.00006 0.00000 0.00553 0.00553 3.05522 D24 -2.16694 0.00007 0.00000 0.01031 0.01031 -2.15663 D25 0.98374 0.00000 0.00000 0.00627 0.00627 0.99001 D26 0.00822 -0.00002 0.00000 -0.00166 -0.00166 0.00656 D27 -3.13595 -0.00005 0.00000 -0.00247 -0.00247 -3.13842 D28 3.14036 0.00005 0.00000 0.00254 0.00254 -3.14028 D29 -0.00381 0.00002 0.00000 0.00173 0.00173 -0.00208 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.095693 0.001800 NO RMS Displacement 0.039645 0.001200 NO Predicted change in Energy=-3.611138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925742 0.571486 0.035989 2 6 0 -1.517059 0.216278 -1.085113 3 6 0 -1.371942 -1.137168 -1.735319 4 6 0 -0.725961 -1.033376 -3.144852 5 6 0 -1.644635 -0.365494 -4.138975 6 6 0 -1.398303 0.776494 -4.745766 7 1 0 -1.049970 1.552071 0.454781 8 1 0 -0.294581 -0.103580 0.584781 9 1 0 -2.139527 0.919136 -1.608415 10 1 0 -2.347718 -1.605777 -1.833627 11 1 0 -0.762186 -1.779417 -1.109582 12 1 0 0.207176 -0.487878 -3.068588 13 1 0 -0.498492 -2.037484 -3.492436 14 1 0 -2.564673 -0.888505 -4.340027 15 1 0 -0.491435 1.325654 -4.571366 16 1 0 -2.090511 1.208075 -5.443567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316320 0.000000 3 C 2.501224 1.508523 0.000000 4 C 3.568367 2.535743 1.553978 0.000000 5 C 4.338785 3.111399 2.539173 1.509407 0.000000 6 C 4.809420 3.705176 3.567294 2.508107 1.316439 7 H 1.073483 2.091361 3.483132 4.443745 5.013309 8 H 1.074826 2.094113 2.758963 3.867916 4.919869 9 H 2.073210 1.074859 2.198562 2.858515 2.880785 10 H 3.202804 2.137791 1.086921 2.162648 2.710581 11 H 2.620272 2.133830 1.084359 2.167997 3.457617 12 H 3.470468 2.720844 2.166286 1.083572 2.142407 13 H 4.408973 3.451394 2.158922 1.086642 2.127723 14 H 4.895629 3.593398 2.875577 2.197793 1.077234 15 H 4.688828 3.799550 3.857971 2.766761 2.092084 16 H 5.638037 4.506509 4.446077 3.488579 2.092101 6 7 8 9 10 6 C 0.000000 7 H 5.269587 0.000000 8 H 5.514296 1.824470 0.000000 9 H 3.226876 2.417544 3.043006 0.000000 10 H 3.880355 4.110105 3.510080 2.543471 0.000000 11 H 4.489895 3.691729 2.428569 3.070520 1.751657 12 H 2.643695 4.260978 3.707634 3.101420 3.049968 13 H 3.209201 5.363725 4.517218 3.870934 2.521438 14 H 2.072985 5.589358 5.479339 3.303032 2.616025 15 H 1.074431 5.062151 5.354186 3.414753 4.419761 16 H 1.073471 5.999297 6.425479 3.846332 4.584275 11 12 13 14 15 11 H 0.000000 12 H 2.538787 0.000000 13 H 2.411250 1.754678 0.000000 14 H 3.805057 3.075745 2.511507 0.000000 15 H 4.658188 2.456684 3.531974 3.042094 0.000000 16 H 5.428902 3.714316 4.107930 2.416252 1.825268 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 2.528853 -0.683449 0.191743 2 6 0 1.358743 -0.396524 -0.338553 3 6 0 0.700287 0.959053 -0.271565 4 6 0 -0.651647 0.906203 0.492848 5 6 0 -1.704624 0.144316 -0.274665 6 6 0 -2.271378 -0.973640 0.127798 7 1 0 2.952279 -1.667865 0.128484 8 1 0 3.115021 0.054046 0.709197 9 1 0 0.799121 -1.160625 -0.846780 10 1 0 0.517250 1.330376 -1.276560 11 1 0 1.361978 1.662471 0.221589 12 1 0 -0.492723 0.454048 1.464665 13 1 0 -0.996284 1.924606 0.650552 14 1 0 -1.986523 0.574297 -1.221281 15 1 0 -2.016666 -1.431145 1.065995 16 1 0 -3.014853 -1.475956 -0.461493 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9846027 1.9319112 1.6636813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6501134309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\boat\KK_OPT_boat_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001286 -0.000444 0.000236 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692633621 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185946 -0.000067119 0.000137783 2 6 -0.000097760 -0.000140817 -0.000173169 3 6 0.000271118 -0.000025311 -0.000022837 4 6 -0.000270062 -0.000195001 -0.000021838 5 6 0.000128378 0.000215342 0.000262712 6 6 -0.000013640 0.000039241 -0.000022004 7 1 0.000008068 -0.000000119 -0.000011151 8 1 0.000046278 0.000024126 -0.000040180 9 1 0.000064438 0.000159875 -0.000292397 10 1 -0.000032126 -0.000008123 0.000124004 11 1 0.000039319 0.000003041 0.000011144 12 1 -0.000041743 -0.000008016 -0.000065117 13 1 0.000091084 -0.000036051 -0.000038254 14 1 -0.000017522 0.000015637 0.000135544 15 1 -0.000001642 0.000036620 0.000017469 16 1 0.000011758 -0.000013327 -0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292397 RMS 0.000113055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625721 RMS 0.000157213 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.07D-05 DEPred=-3.61D-05 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1801D-01 Trust test= 5.73D-01 RLast= 1.39D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Eigenvalues --- 0.00331 0.00512 0.00655 0.01714 0.01740 Eigenvalues --- 0.03193 0.03194 0.03196 0.03207 0.04102 Eigenvalues --- 0.04585 0.05436 0.05499 0.09172 0.09183 Eigenvalues --- 0.12700 0.12807 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.21709 0.21987 Eigenvalues --- 0.22000 0.24305 0.27664 0.31475 0.31676 Eigenvalues --- 0.35170 0.35210 0.35473 0.35569 0.36331 Eigenvalues --- 0.36608 0.36671 0.36715 0.36792 0.36797 Eigenvalues --- 0.62828 0.62857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.14650172D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70987 0.29013 Iteration 1 RMS(Cart)= 0.01289816 RMS(Int)= 0.00005900 Iteration 2 RMS(Cart)= 0.00008582 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48748 0.00000 0.00000 0.00000 0.00000 2.48749 R2 2.02859 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R3 2.03113 -0.00001 0.00006 -0.00014 -0.00008 2.03105 R4 2.85069 -0.00017 -0.00007 -0.00024 -0.00031 2.85039 R5 2.03119 0.00021 0.00007 0.00027 0.00034 2.03152 R6 2.93659 -0.00029 -0.00022 -0.00029 -0.00051 2.93608 R7 2.05398 0.00002 0.00001 0.00002 0.00003 2.05402 R8 2.04914 0.00003 0.00001 0.00004 0.00004 2.04919 R9 2.85236 -0.00019 -0.00014 -0.00015 -0.00029 2.85208 R10 2.04765 -0.00004 0.00000 -0.00009 -0.00009 2.04757 R11 2.05346 0.00006 0.00000 0.00012 0.00013 2.05358 R12 2.48771 0.00006 0.00001 0.00004 0.00005 2.48776 R13 2.03568 -0.00002 0.00000 -0.00003 -0.00003 2.03564 R14 2.03038 0.00002 0.00001 0.00002 0.00003 2.03041 R15 2.02857 -0.00001 0.00000 -0.00001 -0.00002 2.02855 A1 2.12560 0.00000 -0.00007 0.00014 0.00007 2.12567 A2 2.12842 0.00000 0.00007 -0.00014 -0.00007 2.12834 A3 2.02916 0.00000 0.00001 0.00000 0.00001 2.02917 A4 2.17243 0.00008 0.00024 -0.00025 0.00000 2.17243 A5 2.09249 0.00005 -0.00009 0.00044 0.00035 2.09284 A6 2.01811 -0.00013 -0.00018 -0.00016 -0.00034 2.01778 A7 1.95091 -0.00054 -0.00114 0.00045 -0.00069 1.95022 A8 1.91711 0.00000 -0.00007 -0.00154 -0.00162 1.91550 A9 1.91428 0.00027 0.00059 0.00083 0.00141 1.91569 A10 1.89647 0.00015 0.00049 -0.00149 -0.00100 1.89547 A11 1.90628 0.00023 -0.00001 0.00191 0.00190 1.90818 A12 1.87723 -0.00009 0.00019 -0.00018 0.00001 1.87723 A13 1.95406 -0.00063 -0.00038 -0.00138 -0.00176 1.95230 A14 1.90474 0.00022 -0.00051 0.00106 0.00054 1.90528 A15 1.89171 0.00020 0.00067 0.00011 0.00078 1.89250 A16 1.92595 0.00002 -0.00067 -0.00003 -0.00070 1.92525 A17 1.90245 0.00031 0.00086 0.00034 0.00121 1.90366 A18 1.88329 -0.00011 0.00008 -0.00006 0.00001 1.88330 A19 2.18161 0.00008 -0.00039 0.00104 0.00065 2.18226 A20 2.01298 -0.00011 0.00020 -0.00085 -0.00065 2.01232 A21 2.08859 0.00003 0.00018 -0.00019 0.00000 2.08858 A22 2.12528 0.00002 -0.00004 0.00018 0.00014 2.12542 A23 2.12672 -0.00001 0.00004 -0.00015 -0.00011 2.12662 A24 2.03118 -0.00001 0.00000 -0.00003 -0.00003 2.03114 D1 3.12821 -0.00003 -0.00109 0.00137 0.00028 3.12849 D2 0.00604 0.00001 0.00084 -0.00132 -0.00048 0.00556 D3 -0.01671 0.00004 -0.00057 0.00177 0.00121 -0.01550 D4 -3.13888 0.00007 0.00136 -0.00092 0.00044 -3.13844 D5 -2.05706 -0.00019 0.00674 -0.02739 -0.02065 -2.07771 D6 2.11961 -0.00002 0.00692 -0.02476 -0.01785 2.10176 D7 0.05991 -0.00008 0.00638 -0.02412 -0.01774 0.04217 D8 1.06586 -0.00022 0.00489 -0.02479 -0.01991 1.04595 D9 -1.04066 -0.00005 0.00506 -0.02217 -0.01710 -1.05776 D10 -3.10036 -0.00011 0.00453 -0.02152 -0.01699 -3.11735 D11 -1.20209 0.00034 0.01340 0.00337 0.01677 -1.18532 D12 0.93528 0.00011 0.01194 0.00315 0.01509 0.95037 D13 2.98209 0.00021 0.01212 0.00372 0.01584 2.99793 D14 0.91641 0.00009 0.01291 0.00073 0.01364 0.93005 D15 3.05378 -0.00014 0.01145 0.00051 0.01196 3.06573 D16 -1.18260 -0.00004 0.01163 0.00108 0.01271 -1.16989 D17 2.95950 0.00020 0.01341 0.00073 0.01414 2.97364 D18 -1.18632 -0.00003 0.01195 0.00051 0.01246 -1.17386 D19 0.86049 0.00007 0.01213 0.00108 0.01321 0.87371 D20 2.03382 -0.00007 -0.00416 0.00792 0.00376 2.03757 D21 -1.10273 -0.00002 -0.00299 0.00751 0.00453 -1.09820 D22 -0.09142 0.00006 -0.00277 0.00753 0.00476 -0.08666 D23 3.05522 0.00010 -0.00160 0.00713 0.00553 3.06075 D24 -2.15663 -0.00001 -0.00299 0.00742 0.00443 -2.15220 D25 0.99001 0.00004 -0.00182 0.00702 0.00520 0.99521 D26 0.00656 0.00000 0.00048 -0.00055 -0.00007 0.00649 D27 -3.13842 0.00001 0.00072 -0.00068 0.00004 -3.13838 D28 -3.14028 -0.00005 -0.00074 -0.00014 -0.00088 -3.14116 D29 -0.00208 -0.00004 -0.00050 -0.00026 -0.00076 -0.00284 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.031769 0.001800 NO RMS Displacement 0.012901 0.001200 NO Predicted change in Energy=-1.500335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935395 0.573499 0.035936 2 6 0 -1.513238 0.215487 -1.091285 3 6 0 -1.362220 -1.140205 -1.735059 4 6 0 -0.725571 -1.038279 -3.148671 5 6 0 -1.647819 -0.360928 -4.132796 6 6 0 -1.397404 0.778965 -4.741912 7 1 0 -1.063416 1.555564 0.450070 8 1 0 -0.311393 -0.100412 0.594169 9 1 0 -2.128719 0.917210 -1.624644 10 1 0 -2.336246 -1.613803 -1.826786 11 1 0 -0.746614 -1.776752 -1.109182 12 1 0 0.211465 -0.498746 -3.078709 13 1 0 -0.507123 -2.043026 -3.500380 14 1 0 -2.575053 -0.874956 -4.323597 15 1 0 -0.483751 1.319803 -4.577092 16 1 0 -2.093062 1.217092 -5.432146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316321 0.000000 3 C 2.501076 1.508361 0.000000 4 C 3.575412 2.534795 1.553709 0.000000 5 C 4.331169 3.098573 2.537318 1.509254 0.000000 6 C 4.804529 3.695673 3.567298 2.508416 1.316467 7 H 1.073475 2.091392 3.482993 4.448943 5.001712 8 H 1.074783 2.094035 2.758752 3.880721 4.919157 9 H 2.073568 1.075036 2.198333 2.848757 2.855823 10 H 3.196310 2.136493 1.086938 2.161685 2.713173 11 H 2.621185 2.134725 1.084382 2.169170 3.458174 12 H 3.487981 2.726644 2.166415 1.083525 2.141736 13 H 4.419859 3.452084 2.159314 1.086709 2.128518 14 H 4.877707 3.572724 2.870862 2.197205 1.077215 15 H 4.694782 3.798711 3.860116 2.767564 2.092202 16 H 5.626218 4.492492 4.445158 3.488694 2.092056 6 7 8 9 10 6 C 0.000000 7 H 5.260355 0.000000 8 H 5.516021 1.824434 0.000000 9 H 3.204886 2.418017 3.043248 0.000000 10 H 3.886479 4.104760 3.500201 2.547539 0.000000 11 H 4.489092 3.692690 2.429185 3.071375 1.751695 12 H 2.643340 4.277593 3.731232 3.097693 3.049835 13 H 3.208992 5.372650 4.536232 3.861470 2.516116 14 H 2.072993 5.566001 5.468866 3.270385 2.614763 15 H 1.074446 5.065960 5.365506 3.403667 4.427410 16 H 1.073461 5.981238 6.420798 3.819460 4.590395 11 12 13 14 15 11 H 0.000000 12 H 2.535795 0.000000 13 H 2.417868 1.754701 0.000000 14 H 3.806427 3.075055 2.513644 0.000000 15 H 4.656624 2.456745 3.531072 3.042166 0.000000 16 H 5.428079 3.713975 4.107954 2.416167 1.825253 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 2.527478 -0.686714 0.188299 2 6 0 1.352973 -0.397834 -0.331112 3 6 0 0.701991 0.961294 -0.266727 4 6 0 -0.655578 0.913985 0.487447 5 6 0 -1.698331 0.138954 -0.280563 6 6 0 -2.268106 -0.974123 0.131144 7 1 0 2.945541 -1.673556 0.127346 8 1 0 3.122367 0.051352 0.694781 9 1 0 0.783980 -1.162513 -0.828320 10 1 0 0.526793 1.332675 -1.273115 11 1 0 1.364230 1.661848 0.229809 12 1 0 -0.503950 0.473087 1.465529 13 1 0 -1.004677 1.933058 0.630823 14 1 0 -1.969246 0.554566 -1.236735 15 1 0 -2.023737 -1.417982 1.078617 16 1 0 -3.003865 -1.485917 -0.459656 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9661030 1.9380794 1.6657038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7245292893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\boat\KK_OPT_boat_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002023 0.000406 0.000121 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692653855 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129604 0.000012542 0.000069285 2 6 0.000056055 -0.000036861 0.000084806 3 6 -0.000066499 0.000034312 -0.000176595 4 6 -0.000098211 -0.000070383 0.000097204 5 6 0.000037530 0.000035313 0.000006018 6 6 0.000021722 -0.000021416 0.000001410 7 1 -0.000040910 -0.000008699 0.000021215 8 1 0.000077310 0.000020255 -0.000022788 9 1 0.000136951 0.000028492 -0.000133246 10 1 -0.000074609 -0.000112505 0.000103556 11 1 0.000056162 0.000064706 -0.000056029 12 1 0.000028072 0.000014002 -0.000012593 13 1 0.000032750 0.000027341 -0.000035268 14 1 -0.000042458 0.000006462 0.000039748 15 1 0.000003533 0.000013314 0.000009873 16 1 0.000002207 -0.000006875 0.000003405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176595 RMS 0.000063203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151290 RMS 0.000046691 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= -2.02D-05 DEPred=-1.50D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 7.0301D-01 1.8908D-01 Trust test= 1.35D+00 RLast= 6.30D-02 DXMaxT set to 4.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00358 0.00650 0.01716 0.01738 Eigenvalues --- 0.03191 0.03194 0.03199 0.03218 0.04219 Eigenvalues --- 0.04795 0.05437 0.05554 0.09152 0.09178 Eigenvalues --- 0.12745 0.12790 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16019 0.21785 0.21990 Eigenvalues --- 0.22316 0.24319 0.27496 0.31467 0.31726 Eigenvalues --- 0.35185 0.35255 0.35493 0.35613 0.36340 Eigenvalues --- 0.36618 0.36673 0.36787 0.36796 0.36816 Eigenvalues --- 0.62840 0.62864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.27353140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85207 -0.63377 -0.21830 Iteration 1 RMS(Cart)= 0.01493530 RMS(Int)= 0.00010195 Iteration 2 RMS(Cart)= 0.00015030 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48749 0.00002 0.00000 0.00007 0.00007 2.48756 R2 2.02857 0.00001 -0.00002 0.00003 0.00002 2.02859 R3 2.03105 0.00002 -0.00011 0.00013 0.00002 2.03107 R4 2.85039 0.00001 -0.00021 0.00030 0.00009 2.85048 R5 2.03152 0.00001 0.00024 -0.00021 0.00002 2.03155 R6 2.93608 -0.00011 -0.00027 -0.00031 -0.00058 2.93550 R7 2.05402 0.00011 0.00002 0.00055 0.00057 2.05458 R8 2.04919 -0.00004 0.00003 -0.00024 -0.00020 2.04898 R9 2.85208 -0.00004 -0.00014 -0.00001 -0.00014 2.85193 R10 2.04757 0.00003 -0.00007 0.00022 0.00014 2.04771 R11 2.05358 -0.00001 0.00011 -0.00012 -0.00002 2.05356 R12 2.48776 -0.00001 0.00004 -0.00008 -0.00005 2.48772 R13 2.03564 0.00003 -0.00003 0.00016 0.00013 2.03577 R14 2.03041 0.00001 0.00002 0.00004 0.00005 2.03046 R15 2.02855 -0.00001 -0.00001 -0.00002 -0.00003 2.02852 A1 2.12567 -0.00002 0.00011 -0.00019 -0.00008 2.12559 A2 2.12834 0.00002 -0.00011 0.00024 0.00013 2.12847 A3 2.02917 0.00000 0.00000 -0.00005 -0.00005 2.02912 A4 2.17243 0.00015 -0.00018 0.00120 0.00101 2.17344 A5 2.09284 -0.00002 0.00037 -0.00024 0.00013 2.09297 A6 2.01778 -0.00013 -0.00015 -0.00098 -0.00113 2.01665 A7 1.95022 -0.00009 0.00027 0.00013 0.00040 1.95062 A8 1.91550 0.00001 -0.00132 0.00137 0.00005 1.91554 A9 1.91569 0.00003 0.00076 -0.00124 -0.00048 1.91521 A10 1.89547 0.00007 -0.00122 0.00163 0.00040 1.89587 A11 1.90818 0.00000 0.00162 -0.00164 -0.00002 1.90816 A12 1.87723 -0.00002 -0.00013 -0.00024 -0.00037 1.87686 A13 1.95230 -0.00008 -0.00121 0.00058 -0.00063 1.95167 A14 1.90528 0.00004 0.00085 -0.00011 0.00074 1.90602 A15 1.89250 0.00005 0.00016 0.00039 0.00055 1.89305 A16 1.92525 -0.00001 -0.00009 -0.00016 -0.00025 1.92500 A17 1.90366 0.00003 0.00038 -0.00039 -0.00002 1.90364 A18 1.88330 -0.00003 -0.00005 -0.00033 -0.00038 1.88292 A19 2.18226 -0.00004 0.00085 -0.00058 0.00026 2.18252 A20 2.01232 0.00001 -0.00070 0.00039 -0.00031 2.01201 A21 2.08858 0.00003 -0.00014 0.00019 0.00005 2.08863 A22 2.12542 0.00001 0.00015 -0.00001 0.00014 2.12556 A23 2.12662 -0.00001 -0.00012 -0.00003 -0.00015 2.12646 A24 2.03114 0.00000 -0.00003 0.00004 0.00002 2.03116 D1 3.12849 0.00003 0.00106 0.00189 0.00295 3.13144 D2 0.00556 0.00005 -0.00104 0.00302 0.00198 0.00753 D3 -0.01550 0.00006 0.00146 0.00279 0.00424 -0.01126 D4 -3.13844 0.00008 -0.00065 0.00392 0.00327 -3.13517 D5 -2.07771 -0.00004 -0.02267 -0.00639 -0.02905 -2.10677 D6 2.10176 -0.00007 -0.02041 -0.00944 -0.02985 2.07191 D7 0.04217 -0.00007 -0.01991 -0.00923 -0.02915 0.01303 D8 1.04595 -0.00005 -0.02064 -0.00747 -0.02811 1.01784 D9 -1.05776 -0.00008 -0.01838 -0.01053 -0.02891 -1.08667 D10 -3.11735 -0.00008 -0.01789 -0.01032 -0.02820 3.13763 D11 -1.18532 0.00003 0.00421 -0.00027 0.00394 -1.18138 D12 0.95037 -0.00001 0.00387 -0.00016 0.00371 0.95408 D13 2.99793 0.00001 0.00438 -0.00040 0.00398 3.00192 D14 0.93005 0.00004 0.00191 0.00261 0.00452 0.93457 D15 3.06573 0.00000 0.00157 0.00272 0.00430 3.07003 D16 -1.16989 0.00001 0.00208 0.00249 0.00457 -1.16532 D17 2.97364 0.00005 0.00196 0.00234 0.00429 2.97794 D18 -1.17386 0.00001 0.00163 0.00244 0.00407 -1.16979 D19 0.87371 0.00003 0.00213 0.00221 0.00434 0.87805 D20 2.03757 -0.00001 0.00633 0.00173 0.00806 2.04563 D21 -1.09820 0.00001 0.00610 0.00239 0.00850 -1.08970 D22 -0.08666 0.00001 0.00614 0.00158 0.00772 -0.07894 D23 3.06075 0.00002 0.00592 0.00225 0.00816 3.06891 D24 -2.15220 0.00003 0.00602 0.00232 0.00834 -2.14386 D25 0.99521 0.00004 0.00580 0.00298 0.00878 1.00399 D26 0.00649 0.00000 -0.00042 0.00007 -0.00036 0.00613 D27 -3.13838 0.00001 -0.00051 0.00045 -0.00005 -3.13844 D28 -3.14116 -0.00002 -0.00019 -0.00062 -0.00081 3.14121 D29 -0.00284 -0.00001 -0.00027 -0.00024 -0.00051 -0.00336 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.052079 0.001800 NO RMS Displacement 0.014930 0.001200 NO Predicted change in Energy=-6.804638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945683 0.569781 0.046466 2 6 0 -1.503358 0.218257 -1.092933 3 6 0 -1.353464 -1.138126 -1.735625 4 6 0 -0.724904 -1.037731 -3.152624 5 6 0 -1.652075 -0.358655 -4.130799 6 6 0 -1.400029 0.776435 -4.748105 7 1 0 -1.074665 1.552048 0.459847 8 1 0 -0.337199 -0.109426 0.615332 9 1 0 -2.101160 0.926104 -1.638200 10 1 0 -2.327283 -1.614081 -1.820651 11 1 0 -0.733248 -1.772215 -1.111995 12 1 0 0.213644 -0.499891 -3.088992 13 1 0 -0.510310 -2.042738 -3.505929 14 1 0 -2.584912 -0.867068 -4.309331 15 1 0 -0.481235 1.312050 -4.595050 16 1 0 -2.099678 1.215772 -5.433493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316358 0.000000 3 C 2.501815 1.508409 0.000000 4 C 3.587062 2.534921 1.553400 0.000000 5 C 4.337110 3.095736 2.536455 1.509178 0.000000 6 C 4.820482 3.698990 3.569698 2.508496 1.316443 7 H 1.073485 2.091388 3.483514 4.458614 5.005819 8 H 1.074795 2.094151 2.760076 3.899943 4.931205 9 H 2.073690 1.075049 2.197632 2.836231 2.839953 10 H 3.188133 2.136794 1.087238 2.161932 2.714550 11 H 2.621470 2.134341 1.084274 2.168802 3.457684 12 H 3.509891 2.729118 2.166742 1.083602 2.141545 13 H 4.431062 3.452650 2.159446 1.086699 2.128433 14 H 4.870787 3.562711 2.865990 2.196981 1.077284 15 H 4.723383 3.808667 3.865289 2.767930 2.092283 16 H 5.637283 4.493451 4.446560 3.488645 2.091932 6 7 8 9 10 6 C 0.000000 7 H 5.275434 0.000000 8 H 5.539026 1.824425 0.000000 9 H 3.191472 2.418119 3.043400 0.000000 10 H 3.891574 4.098060 3.486895 2.556747 0.000000 11 H 4.490157 3.692963 2.430099 3.070667 1.751613 12 H 2.643029 4.297029 3.765357 3.081652 3.050642 13 H 3.206609 5.382227 4.555486 3.851394 2.515015 14 H 2.073058 5.556800 5.466127 3.253371 2.611116 15 H 1.074472 5.095267 5.402724 3.393534 4.434797 16 H 1.073444 5.991260 6.438227 3.806332 4.594833 11 12 13 14 15 11 H 0.000000 12 H 2.534547 0.000000 13 H 2.419463 1.754515 0.000000 14 H 3.804065 3.075054 2.516272 0.000000 15 H 4.659171 2.456460 3.527270 3.042309 0.000000 16 H 5.428678 3.713710 4.106030 2.416074 1.825271 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 2.536676 -0.683929 0.181933 2 6 0 1.352115 -0.401864 -0.318121 3 6 0 0.702666 0.958461 -0.263086 4 6 0 -0.659372 0.916648 0.482673 5 6 0 -1.696460 0.135515 -0.286675 6 6 0 -2.275055 -0.970067 0.132777 7 1 0 2.953523 -1.671589 0.125943 8 1 0 3.140913 0.060416 0.667764 9 1 0 0.772667 -1.173379 -0.792183 10 1 0 0.534849 1.326610 -1.272239 11 1 0 1.363089 1.659572 0.234845 12 1 0 -0.514696 0.483045 1.465145 13 1 0 -1.010004 1.936502 0.616348 14 1 0 -1.954785 0.539709 -1.251266 15 1 0 -2.042810 -1.402981 1.088360 16 1 0 -3.006168 -1.486489 -0.459729 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0024679 1.9314484 1.6604783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6782736082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\boat\KK_OPT_boat_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002180 0.000345 0.000121 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661004 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006469 -0.000025224 -0.000066851 2 6 0.000014483 0.000036438 0.000041322 3 6 0.000042570 -0.000017318 -0.000059633 4 6 -0.000073767 0.000003586 0.000043874 5 6 -0.000044043 -0.000033279 -0.000034744 6 6 0.000011636 0.000028846 0.000001748 7 1 -0.000007000 0.000000061 -0.000017119 8 1 -0.000016858 -0.000011870 0.000027042 9 1 -0.000026968 0.000015152 0.000017904 10 1 0.000039365 0.000051309 0.000037944 11 1 0.000036963 -0.000057569 0.000013871 12 1 0.000004447 0.000007727 0.000022289 13 1 0.000005603 -0.000003546 0.000008060 14 1 0.000013216 0.000009541 -0.000019658 15 1 -0.000000563 -0.000008540 -0.000002557 16 1 0.000007386 0.000004687 -0.000013495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073767 RMS 0.000029443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147568 RMS 0.000031290 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= -7.15D-06 DEPred=-6.80D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 7.0301D-01 2.2496D-01 Trust test= 1.05D+00 RLast= 7.50D-02 DXMaxT set to 4.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00361 0.00650 0.01717 0.01750 Eigenvalues --- 0.03190 0.03194 0.03203 0.03257 0.04255 Eigenvalues --- 0.04749 0.05441 0.05537 0.09153 0.09185 Eigenvalues --- 0.12780 0.12813 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16043 0.21982 0.22008 Eigenvalues --- 0.22494 0.24591 0.27481 0.31490 0.31767 Eigenvalues --- 0.35207 0.35273 0.35546 0.35616 0.36343 Eigenvalues --- 0.36622 0.36674 0.36776 0.36797 0.36800 Eigenvalues --- 0.62839 0.62922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.45934661D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95141 0.14334 -0.05151 -0.04323 Iteration 1 RMS(Cart)= 0.00135681 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48756 -0.00007 0.00000 -0.00010 -0.00011 2.48745 R2 2.02859 -0.00001 0.00000 -0.00001 -0.00001 2.02858 R3 2.03107 0.00001 -0.00002 0.00005 0.00003 2.03110 R4 2.85048 0.00002 -0.00002 0.00007 0.00005 2.85053 R5 2.03155 0.00002 0.00002 0.00003 0.00005 2.03160 R6 2.93550 -0.00004 0.00001 -0.00017 -0.00016 2.93535 R7 2.05458 -0.00006 -0.00003 -0.00012 -0.00014 2.05444 R8 2.04898 0.00006 0.00001 0.00015 0.00016 2.04914 R9 2.85193 0.00005 0.00000 0.00015 0.00015 2.85208 R10 2.04771 0.00001 -0.00002 0.00004 0.00003 2.04774 R11 2.05356 0.00000 0.00001 0.00000 0.00001 2.05357 R12 2.48772 0.00003 0.00001 0.00004 0.00005 2.48776 R13 2.03577 -0.00001 -0.00001 -0.00002 -0.00003 2.03574 R14 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R15 2.02852 0.00001 0.00000 0.00001 0.00001 2.02853 A1 2.12559 -0.00003 0.00002 -0.00019 -0.00017 2.12542 A2 2.12847 0.00002 -0.00002 0.00016 0.00013 2.12861 A3 2.02912 0.00001 0.00000 0.00003 0.00004 2.02916 A4 2.17344 -0.00001 -0.00009 0.00010 0.00001 2.17345 A5 2.09297 -0.00002 0.00004 -0.00012 -0.00008 2.09289 A6 2.01665 0.00002 0.00005 0.00003 0.00008 2.01672 A7 1.95062 0.00003 0.00009 0.00007 0.00015 1.95077 A8 1.91554 -0.00005 -0.00014 -0.00030 -0.00044 1.91510 A9 1.91521 0.00002 0.00007 0.00020 0.00026 1.91548 A10 1.89587 0.00002 -0.00019 0.00032 0.00014 1.89601 A11 1.90816 -0.00003 0.00018 -0.00023 -0.00005 1.90810 A12 1.87686 0.00000 -0.00001 -0.00006 -0.00007 1.87679 A13 1.95167 0.00015 -0.00008 0.00070 0.00062 1.95229 A14 1.90602 -0.00006 0.00009 -0.00042 -0.00033 1.90569 A15 1.89305 -0.00004 -0.00005 -0.00004 -0.00009 1.89295 A16 1.92500 -0.00003 0.00005 -0.00016 -0.00011 1.92488 A17 1.90364 -0.00004 -0.00001 0.00001 0.00000 1.90364 A18 1.88292 0.00002 0.00001 -0.00011 -0.00010 1.88282 A19 2.18252 -0.00005 0.00011 -0.00029 -0.00018 2.18234 A20 2.01201 0.00004 -0.00008 0.00025 0.00017 2.01218 A21 2.08863 0.00001 -0.00003 0.00004 0.00001 2.08865 A22 2.12556 -0.00001 0.00001 -0.00008 -0.00007 2.12549 A23 2.12646 0.00002 -0.00001 0.00010 0.00009 2.12655 A24 2.03116 0.00000 0.00000 -0.00002 -0.00003 2.03114 D1 3.13144 0.00000 0.00005 0.00034 0.00039 3.13183 D2 0.00753 -0.00001 -0.00027 -0.00009 -0.00036 0.00718 D3 -0.01126 -0.00002 -0.00001 -0.00025 -0.00025 -0.01151 D4 -3.13517 -0.00003 -0.00032 -0.00068 -0.00100 -3.13617 D5 -2.10677 0.00000 -0.00155 -0.00108 -0.00263 -2.10940 D6 2.07191 -0.00002 -0.00127 -0.00133 -0.00260 2.06930 D7 0.01303 -0.00001 -0.00121 -0.00120 -0.00241 0.01062 D8 1.01784 0.00001 -0.00125 -0.00067 -0.00192 1.01592 D9 -1.08667 -0.00001 -0.00097 -0.00092 -0.00189 -1.08856 D10 3.13763 0.00000 -0.00091 -0.00078 -0.00170 3.13593 D11 -1.18138 0.00002 -0.00060 0.00067 0.00007 -1.18131 D12 0.95408 0.00003 -0.00053 0.00064 0.00011 0.95419 D13 3.00192 0.00000 -0.00050 0.00025 -0.00025 3.00167 D14 0.93457 -0.00001 -0.00085 0.00056 -0.00029 0.93428 D15 3.07003 0.00001 -0.00078 0.00053 -0.00025 3.06978 D16 -1.16532 -0.00003 -0.00075 0.00014 -0.00061 -1.16593 D17 2.97794 -0.00001 -0.00087 0.00054 -0.00033 2.97761 D18 -1.16979 0.00000 -0.00080 0.00051 -0.00029 -1.17007 D19 0.87805 -0.00003 -0.00077 0.00012 -0.00065 0.87740 D20 2.04563 0.00000 0.00058 -0.00012 0.00047 2.04610 D21 -1.08970 -0.00001 0.00046 -0.00060 -0.00014 -1.08984 D22 -0.07894 0.00000 0.00049 0.00005 0.00054 -0.07840 D23 3.06891 -0.00001 0.00037 -0.00043 -0.00006 3.06885 D24 -2.14386 0.00002 0.00046 0.00028 0.00074 -2.14313 D25 1.00399 0.00000 0.00034 -0.00020 0.00013 1.00412 D26 0.00613 0.00000 -0.00006 -0.00013 -0.00019 0.00594 D27 -3.13844 -0.00002 -0.00010 -0.00051 -0.00061 -3.13905 D28 3.14121 0.00001 0.00007 0.00037 0.00043 -3.14154 D29 -0.00336 0.00000 0.00003 -0.00001 0.00002 -0.00334 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004184 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-2.189491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946149 0.569299 0.047694 2 6 0 -1.502316 0.218610 -1.092634 3 6 0 -1.352618 -1.137741 -1.735502 4 6 0 -0.725254 -1.037395 -3.152943 5 6 0 -1.652698 -0.358555 -4.131142 6 6 0 -1.400333 0.776106 -4.749159 7 1 0 -1.075301 1.551491 0.461182 8 1 0 -0.339325 -0.110591 0.617546 9 1 0 -2.099195 0.927006 -1.638251 10 1 0 -2.326538 -1.613486 -1.819585 11 1 0 -0.731925 -1.772044 -1.112417 12 1 0 0.213279 -0.499448 -3.089756 13 1 0 -0.510582 -2.042434 -3.506125 14 1 0 -2.585586 -0.866908 -4.309479 15 1 0 -0.481278 1.311393 -4.596562 16 1 0 -2.099739 1.215213 -5.434953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316302 0.000000 3 C 2.501797 1.508436 0.000000 4 C 3.588083 2.535005 1.553318 0.000000 5 C 4.338525 3.096493 2.536981 1.509255 0.000000 6 C 4.822743 3.700186 3.570325 2.508471 1.316468 7 H 1.073477 2.091233 3.483431 4.459458 5.007105 8 H 1.074810 2.094191 2.760188 3.901858 4.933201 9 H 2.073616 1.075076 2.197729 2.835644 2.840164 10 H 3.186967 2.136441 1.087163 2.161906 2.715181 11 H 2.621762 2.134619 1.084359 2.168756 3.458103 12 H 3.511422 2.728987 2.166438 1.083616 2.141543 13 H 4.431760 3.452651 2.159306 1.086703 2.128503 14 H 4.871900 3.563695 2.866866 2.197152 1.077268 15 H 4.726090 3.809751 3.865638 2.767737 2.092263 16 H 5.639805 4.495094 4.447530 3.488699 2.092012 6 7 8 9 10 6 C 0.000000 7 H 5.277738 0.000000 8 H 5.541976 1.824453 0.000000 9 H 3.192010 2.417842 3.043415 0.000000 10 H 3.892353 4.096898 3.485301 2.557082 0.000000 11 H 4.490627 3.693238 2.430501 3.070961 1.751576 12 H 2.642801 4.298366 3.768378 3.080450 3.050424 13 H 3.206393 5.382818 4.556974 3.851002 2.515176 14 H 2.073075 5.557771 5.467475 3.254253 2.612290 15 H 1.074467 5.098165 5.406396 3.393672 4.435257 16 H 1.073451 5.993911 6.441239 3.807625 4.596070 11 12 13 14 15 11 H 0.000000 12 H 2.534320 0.000000 13 H 2.419079 1.754464 0.000000 14 H 3.804805 3.075125 2.516521 0.000000 15 H 4.659364 2.456017 3.526764 3.042289 0.000000 16 H 5.429451 3.713497 4.105857 2.416189 1.825258 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 2.537831 -0.683545 0.181402 2 6 0 1.352468 -0.402241 -0.317029 3 6 0 0.702910 0.958085 -0.262567 4 6 0 -0.659632 0.916501 0.482111 5 6 0 -1.696848 0.135393 -0.287242 6 6 0 -2.276179 -0.969568 0.132907 7 1 0 2.954709 -1.671190 0.125516 8 1 0 3.142976 0.061422 0.665180 9 1 0 0.772685 -1.174319 -0.789825 10 1 0 0.536004 1.325717 -1.271979 11 1 0 1.362886 1.659573 0.235610 12 1 0 -0.515381 0.483084 1.464743 13 1 0 -1.010071 1.936457 0.615548 14 1 0 -1.955001 0.539238 -1.252008 15 1 0 -2.044359 -1.401847 1.088874 16 1 0 -3.007738 -1.485880 -0.459159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079993 1.9301042 1.6595410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6631728340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IRC\boat\KK_OPT_boat_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000016 0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010392 -0.000003929 0.000016678 2 6 0.000002085 -0.000009066 0.000009540 3 6 -0.000004059 0.000000133 -0.000039594 4 6 -0.000012750 0.000014070 0.000034079 5 6 -0.000009683 -0.000031253 -0.000010348 6 6 0.000014576 -0.000003804 -0.000002610 7 1 0.000002892 0.000004938 0.000000285 8 1 0.000007515 0.000007187 -0.000005681 9 1 0.000005761 -0.000000347 -0.000005028 10 1 -0.000005744 -0.000002422 0.000009131 11 1 0.000006052 0.000004925 -0.000004755 12 1 0.000007468 0.000005346 -0.000005173 13 1 -0.000002738 0.000000667 -0.000005241 14 1 0.000001397 0.000008190 -0.000000110 15 1 -0.000002565 0.000003032 0.000005915 16 1 0.000000186 0.000002334 0.000002911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039594 RMS 0.000011006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029760 RMS 0.000008103 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= -2.04D-07 DEPred=-2.19D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 5.92D-03 DXMaxT set to 4.18D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00210 0.00358 0.00644 0.01717 0.01806 Eigenvalues --- 0.03187 0.03194 0.03206 0.03511 0.04255 Eigenvalues --- 0.05065 0.05438 0.05521 0.09122 0.09302 Eigenvalues --- 0.12460 0.12787 0.15906 0.15997 0.16000 Eigenvalues --- 0.16001 0.16005 0.16114 0.20671 0.22070 Eigenvalues --- 0.22464 0.23558 0.27457 0.31567 0.31935 Eigenvalues --- 0.35219 0.35315 0.35500 0.36029 0.36332 Eigenvalues --- 0.36656 0.36678 0.36777 0.36797 0.36919 Eigenvalues --- 0.62827 0.63547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.11699403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06915 -0.02600 -0.10561 0.04449 0.01797 Iteration 1 RMS(Cart)= 0.00024924 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R2 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R3 2.03110 0.00000 0.00001 -0.00002 -0.00001 2.03109 R4 2.85053 0.00000 0.00002 -0.00001 0.00002 2.85055 R5 2.03160 0.00000 -0.00001 0.00002 0.00001 2.03160 R6 2.93535 -0.00002 -0.00002 -0.00007 -0.00009 2.93526 R7 2.05444 0.00001 0.00001 -0.00002 0.00000 2.05444 R8 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R9 2.85208 -0.00001 0.00001 -0.00003 -0.00002 2.85206 R10 2.04774 0.00001 0.00001 0.00001 0.00003 2.04776 R11 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05358 R12 2.48776 0.00000 0.00000 0.00001 0.00001 2.48777 R13 2.03574 -0.00001 0.00001 -0.00003 -0.00002 2.03572 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.12542 0.00000 -0.00002 0.00001 -0.00002 2.12540 A2 2.12861 0.00000 0.00002 0.00000 0.00003 2.12863 A3 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A4 2.17345 0.00001 0.00006 0.00000 0.00006 2.17351 A5 2.09289 0.00000 -0.00003 0.00000 -0.00002 2.09287 A6 2.01672 -0.00001 -0.00003 -0.00001 -0.00004 2.01668 A7 1.95077 0.00001 0.00000 0.00004 0.00004 1.95081 A8 1.91510 -0.00001 0.00007 -0.00010 -0.00003 1.91507 A9 1.91548 0.00000 -0.00005 0.00001 -0.00004 1.91544 A10 1.89601 0.00001 0.00012 0.00002 0.00014 1.89615 A11 1.90810 -0.00001 -0.00012 0.00001 -0.00012 1.90799 A12 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87680 A13 1.95229 0.00003 0.00010 0.00007 0.00017 1.95246 A14 1.90569 0.00000 -0.00006 0.00004 -0.00001 1.90568 A15 1.89295 0.00000 0.00001 -0.00001 0.00000 1.89296 A16 1.92488 -0.00001 -0.00002 -0.00005 -0.00007 1.92481 A17 1.90364 -0.00001 -0.00002 -0.00005 -0.00007 1.90357 A18 1.88282 0.00000 -0.00002 0.00000 -0.00002 1.88280 A19 2.18234 -0.00003 -0.00007 -0.00009 -0.00016 2.18219 A20 2.01218 0.00002 0.00005 0.00007 0.00012 2.01230 A21 2.08865 0.00001 0.00001 0.00002 0.00003 2.08868 A22 2.12549 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A23 2.12655 0.00000 0.00001 0.00002 0.00003 2.12658 A24 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 D1 3.13183 0.00000 0.00007 -0.00027 -0.00020 3.13163 D2 0.00718 0.00000 0.00014 -0.00022 -0.00008 0.00710 D3 -0.01151 0.00001 0.00005 0.00012 0.00017 -0.01134 D4 -3.13617 0.00001 0.00013 0.00016 0.00029 -3.13588 D5 -2.10940 0.00001 0.00027 -0.00008 0.00019 -2.10921 D6 2.06930 0.00000 0.00007 -0.00007 0.00001 2.06931 D7 0.01062 0.00000 0.00008 -0.00004 0.00004 0.01066 D8 1.01592 0.00001 0.00020 -0.00013 0.00007 1.01600 D9 -1.08856 -0.00001 0.00000 -0.00011 -0.00011 -1.08867 D10 3.13593 0.00000 0.00001 -0.00008 -0.00007 3.13586 D11 -1.18131 0.00000 -0.00004 -0.00003 -0.00007 -1.18138 D12 0.95419 0.00000 -0.00003 -0.00002 -0.00006 0.95414 D13 3.00167 0.00000 -0.00008 0.00000 -0.00009 3.00158 D14 0.93428 0.00000 0.00012 -0.00012 0.00001 0.93429 D15 3.06978 0.00000 0.00013 -0.00011 0.00002 3.06980 D16 -1.16593 0.00000 0.00008 -0.00009 -0.00001 -1.16594 D17 2.97761 0.00000 0.00011 -0.00008 0.00003 2.97764 D18 -1.17007 0.00000 0.00012 -0.00007 0.00005 -1.17003 D19 0.87740 0.00000 0.00007 -0.00005 0.00002 0.87742 D20 2.04610 0.00000 -0.00011 -0.00017 -0.00029 2.04581 D21 -1.08984 0.00000 -0.00011 -0.00006 -0.00017 -1.09001 D22 -0.07840 -0.00001 -0.00010 -0.00024 -0.00034 -0.07873 D23 3.06885 0.00000 -0.00010 -0.00012 -0.00022 3.06863 D24 -2.14313 0.00000 -0.00005 -0.00017 -0.00022 -2.14335 D25 1.00412 0.00000 -0.00005 -0.00006 -0.00011 1.00401 D26 0.00594 0.00000 0.00001 -0.00014 -0.00013 0.00580 D27 -3.13905 0.00000 0.00000 0.00013 0.00013 -3.13892 D28 -3.14154 -0.00001 0.00000 -0.00026 -0.00025 3.14139 D29 -0.00334 0.00000 0.00000 0.00001 0.00001 -0.00333 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.665698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0751 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0872 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5093 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0836 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.7774 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9602 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5297 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.914 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5498 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7709 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7272 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7488 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.6332 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.3264 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.5324 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8578 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.1881 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.4582 -DE/DX = 0.0 ! ! A16 A(5,4,12) 110.2876 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.0705 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.8777 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0391 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.2895 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6706 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7819 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8424 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3755 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4406 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.4112 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.6597 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.6892 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -120.8596 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 118.5623 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 0.6082 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 58.208 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -62.3701 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 179.6758 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -67.6838 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 54.6713 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 171.9831 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 53.5302 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 175.8854 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -66.8029 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 170.6046 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -67.0402 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 50.2715 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 117.2329 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -62.4431 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -4.4919 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 175.8322 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -122.7921 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 57.532 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 0.3402 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -179.8542 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 180.003 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.1914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946149 0.569299 0.047694 2 6 0 -1.502316 0.218610 -1.092634 3 6 0 -1.352618 -1.137741 -1.735502 4 6 0 -0.725254 -1.037395 -3.152943 5 6 0 -1.652698 -0.358555 -4.131142 6 6 0 -1.400333 0.776106 -4.749159 7 1 0 -1.075301 1.551491 0.461182 8 1 0 -0.339325 -0.110591 0.617546 9 1 0 -2.099195 0.927006 -1.638251 10 1 0 -2.326538 -1.613486 -1.819585 11 1 0 -0.731925 -1.772044 -1.112417 12 1 0 0.213279 -0.499448 -3.089756 13 1 0 -0.510582 -2.042434 -3.506125 14 1 0 -2.585586 -0.866908 -4.309479 15 1 0 -0.481278 1.311393 -4.596562 16 1 0 -2.099739 1.215213 -5.434953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316302 0.000000 3 C 2.501797 1.508436 0.000000 4 C 3.588083 2.535005 1.553318 0.000000 5 C 4.338525 3.096493 2.536981 1.509255 0.000000 6 C 4.822743 3.700186 3.570325 2.508471 1.316468 7 H 1.073477 2.091233 3.483431 4.459458 5.007105 8 H 1.074810 2.094191 2.760188 3.901858 4.933201 9 H 2.073616 1.075076 2.197729 2.835644 2.840164 10 H 3.186967 2.136441 1.087163 2.161906 2.715181 11 H 2.621762 2.134619 1.084359 2.168756 3.458103 12 H 3.511422 2.728987 2.166438 1.083616 2.141543 13 H 4.431760 3.452651 2.159306 1.086703 2.128503 14 H 4.871900 3.563695 2.866866 2.197152 1.077268 15 H 4.726090 3.809751 3.865638 2.767737 2.092263 16 H 5.639805 4.495094 4.447530 3.488699 2.092012 6 7 8 9 10 6 C 0.000000 7 H 5.277738 0.000000 8 H 5.541976 1.824453 0.000000 9 H 3.192010 2.417842 3.043415 0.000000 10 H 3.892353 4.096898 3.485301 2.557082 0.000000 11 H 4.490627 3.693238 2.430501 3.070961 1.751576 12 H 2.642801 4.298366 3.768378 3.080450 3.050424 13 H 3.206393 5.382818 4.556974 3.851002 2.515176 14 H 2.073075 5.557771 5.467475 3.254253 2.612290 15 H 1.074467 5.098165 5.406396 3.393672 4.435257 16 H 1.073451 5.993911 6.441239 3.807625 4.596070 11 12 13 14 15 11 H 0.000000 12 H 2.534320 0.000000 13 H 2.419079 1.754464 0.000000 14 H 3.804805 3.075125 2.516521 0.000000 15 H 4.659364 2.456017 3.526764 3.042289 0.000000 16 H 5.429451 3.713497 4.105857 2.416189 1.825258 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 2.537831 -0.683545 0.181402 2 6 0 1.352468 -0.402241 -0.317029 3 6 0 0.702910 0.958085 -0.262567 4 6 0 -0.659632 0.916501 0.482111 5 6 0 -1.696848 0.135393 -0.287242 6 6 0 -2.276179 -0.969568 0.132907 7 1 0 2.954709 -1.671190 0.125516 8 1 0 3.142976 0.061422 0.665180 9 1 0 0.772685 -1.174319 -0.789825 10 1 0 0.536004 1.325717 -1.271979 11 1 0 1.362886 1.659573 0.235610 12 1 0 -0.515381 0.483084 1.464743 13 1 0 -1.010071 1.936457 0.615548 14 1 0 -1.955001 0.539238 -1.252008 15 1 0 -2.044359 -1.401847 1.088874 16 1 0 -3.007738 -1.485880 -0.459159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079993 1.9301042 1.6595410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46480 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29150 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43548 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86675 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17224 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53749 1.59658 1.63883 1.66022 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01325 2.08158 2.33003 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195738 0.544561 -0.080375 0.000540 0.000198 0.000054 2 C 0.544561 5.290732 0.265653 -0.090469 -0.000169 0.000108 3 C -0.080375 0.265653 5.462609 0.248891 -0.091494 0.000615 4 C 0.000540 -0.090469 0.248891 5.455928 0.270153 -0.078865 5 C 0.000198 -0.000169 -0.091494 0.270153 5.288864 0.541999 6 C 0.000054 0.000108 0.000615 -0.078865 0.541999 5.195624 7 H 0.396779 -0.051773 0.002671 -0.000070 0.000001 0.000000 8 H 0.399801 -0.054823 -0.001840 0.000012 -0.000001 0.000000 9 H -0.038964 0.394987 -0.039524 -0.001728 0.004261 0.001673 10 H 0.000664 -0.048374 0.383737 -0.048730 -0.001456 0.000180 11 H 0.001973 -0.050600 0.393972 -0.037492 0.003524 -0.000048 12 H 0.000863 -0.000312 -0.041339 0.388719 -0.048848 0.001850 13 H -0.000026 0.004085 -0.044831 0.386851 -0.048687 0.001057 14 H 0.000000 0.000155 0.000035 -0.040647 0.397753 -0.041062 15 H 0.000004 0.000066 0.000001 -0.001785 -0.054376 0.399404 16 H 0.000000 0.000002 -0.000071 0.002578 -0.051582 0.395998 7 8 9 10 11 12 1 C 0.396779 0.399801 -0.038964 0.000664 0.001973 0.000863 2 C -0.051773 -0.054823 0.394987 -0.048374 -0.050600 -0.000312 3 C 0.002671 -0.001840 -0.039524 0.383737 0.393972 -0.041339 4 C -0.000070 0.000012 -0.001728 -0.048730 -0.037492 0.388719 5 C 0.000001 -0.000001 0.004261 -0.001456 0.003524 -0.048848 6 C 0.000000 0.000000 0.001673 0.000180 -0.000048 0.001850 7 H 0.467842 -0.021971 -0.001940 -0.000066 0.000058 -0.000011 8 H -0.021971 0.472547 0.002189 0.000083 0.002396 0.000046 9 H -0.001940 0.002189 0.441854 -0.000047 0.002172 0.000339 10 H -0.000066 0.000083 -0.000047 0.514285 -0.023285 0.003158 11 H 0.000058 0.002396 0.002172 -0.023285 0.491640 -0.000744 12 H -0.000011 0.000046 0.000339 0.003158 -0.000744 0.489414 13 H 0.000001 -0.000001 0.000020 -0.000457 -0.002190 -0.021917 14 H 0.000000 0.000000 0.000078 0.001982 -0.000037 0.002209 15 H 0.000000 0.000000 0.000050 0.000006 0.000000 0.002246 16 H 0.000000 0.000000 0.000035 0.000000 0.000001 0.000054 13 14 15 16 1 C -0.000026 0.000000 0.000004 0.000000 2 C 0.004085 0.000155 0.000066 0.000002 3 C -0.044831 0.000035 0.000001 -0.000071 4 C 0.386851 -0.040647 -0.001785 0.002578 5 C -0.048687 0.397753 -0.054376 -0.051582 6 C 0.001057 -0.041062 0.399404 0.395998 7 H 0.000001 0.000000 0.000000 0.000000 8 H -0.000001 0.000000 0.000000 0.000000 9 H 0.000020 0.000078 0.000050 0.000035 10 H -0.000457 0.001982 0.000006 0.000000 11 H -0.002190 -0.000037 0.000000 0.000001 12 H -0.021917 0.002209 0.002246 0.000054 13 H 0.503804 -0.000653 0.000055 -0.000063 14 H -0.000653 0.460435 0.002299 -0.002097 15 H 0.000055 0.002299 0.464953 -0.021369 16 H -0.000063 -0.002097 -0.021369 0.466342 Mulliken charges: 1 1 C -0.421810 2 C -0.203828 3 C -0.458711 4 C -0.453888 5 C -0.210139 6 C -0.418589 7 H 0.208480 8 H 0.201563 9 H 0.234546 10 H 0.218320 11 H 0.218662 12 H 0.224273 13 H 0.222953 14 H 0.219550 15 H 0.208446 16 H 0.210171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011767 2 C 0.030718 3 C -0.021729 4 C -0.006662 5 C 0.009411 6 C 0.000028 Electronic spatial extent (au): = 772.0534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2970 Z= -0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4384 ZZ= -39.2185 XY= 0.8914 XZ= 2.0993 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4634 ZZ= -0.3168 XY= 0.8914 XZ= 2.0993 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7546 YYY= -0.4709 ZZZ= -0.0856 XYY= 0.1326 XXY= -4.9280 XXZ= 1.0551 XZZ= -4.0106 YZZ= 0.8145 YYZ= 0.1326 XYZ= 1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8550 YYYY= -212.8830 ZZZZ= -90.0025 XXXY= 11.2411 XXXZ= 30.2673 YYYX= -2.8090 YYYZ= 1.4244 ZZZX= 2.5739 ZZZY= -2.9702 XXYY= -148.5333 XXZZ= -145.8791 YYZZ= -50.9595 XXYZ= 1.2977 YYXZ= -0.0215 ZZXY= 3.3575 N-N= 2.176631728340D+02 E-N=-9.735430636021D+02 KE= 2.312809799064D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|KK2311|28-Nov-2013 |0||# opt hf/3-21g geom=connectivity||KK_opt_fromICR_boat||0,1|C,-0.94 61493854,0.5692990089,0.0476944381|C,-1.5023155206,0.2186104961,-1.092 6335808|C,-1.3526184756,-1.137740989,-1.7355015404|C,-0.7252538523,-1. 0373954105,-3.1529430569|C,-1.6526983378,-0.3585547031,-4.131141739|C, -1.4003327531,0.776106284,-4.7491588129|H,-1.0753014396,1.5514908205,0 .4611822189|H,-0.3393248952,-0.1105909131,0.6175464223|H,-2.0991953972 ,0.9270057624,-1.6382510266|H,-2.3265383463,-1.6134864298,-1.819585187 5|H,-0.7319251616,-1.7720440403,-1.1124166532|H,0.213278578,-0.4994481 023,-3.0897556526|H,-0.5105820395,-2.042433769,-3.506125089|H,-2.58558 61013,-0.8669081123,-4.309479103|H,-0.4812782791,1.3113928983,-4.59656 17296|H,-2.0997389833,1.2152130491,-5.4349529779||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6926612|RMSD=5.702e-009|RMSF=1.101e-005|Dipole= -0.012488,-0.119274,-0.0598739|Quadrupole=0.0025422,1.0833949,-1.08593 72,-0.0382839,1.5570418,-0.5200617|PG=C01 [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 17:13:12 2013.