Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6212. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-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; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.95292 2.35977 -0.18313 H -4.40832 1.5534 -0.6282 H -6.01709 2.29926 -0.08947 C -4.29486 3.45769 0.26193 H -4.83946 4.26406 0.707 C -2.76324 3.54477 0.12713 H -2.30427 3.13495 1.00251 H -2.44884 2.99116 -0.73286 C -2.3447 5.01847 -0.02985 H -1.28053 5.07897 -0.12351 H -2.80367 5.42829 -0.90523 C -2.7972 5.81525 1.20788 H -3.67299 5.51695 1.74539 C -2.08619 6.89423 1.61631 H -2.40059 7.44784 2.4763 H -1.2104 7.19254 1.07881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.952917 2.359767 -0.183133 2 1 0 -4.408316 1.553402 -0.628201 3 1 0 -6.017091 2.299264 -0.089467 4 6 0 -4.294856 3.457693 0.261932 5 1 0 -4.839458 4.264059 0.706997 6 6 0 -2.763241 3.544771 0.127126 7 1 0 -2.304274 3.134951 1.002510 8 1 0 -2.448839 2.991163 -0.732856 9 6 0 -2.344699 5.018468 -0.029848 10 1 0 -1.280525 5.078971 -0.123511 11 1 0 -2.803666 5.428289 -0.905231 12 6 0 -2.797204 5.815251 1.207883 13 1 0 -3.672991 5.516947 1.745387 14 6 0 -2.086186 6.894234 1.616314 15 1 0 -2.400588 7.447843 2.476296 16 1 0 -1.210400 7.192540 1.078807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096369 3.959266 2.148263 2.790944 8 H 2.640315 2.432623 3.691219 2.148263 3.067328 9 C 3.727598 4.077158 4.569911 2.514809 2.708485 10 H 4.569911 4.739981 5.492084 3.444314 3.744306 11 H 3.815302 4.203141 4.558768 2.732978 2.845902 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 3.914739 4.678067 4.383489 2.613022 2.002156 14 C 5.658405 6.241363 6.282950 4.303765 3.914739 15 H 6.282950 6.957966 6.794858 4.940947 4.383490 16 H 6.241363 6.703761 6.957966 4.912254 4.678066 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 3.067328 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.569910 4.558767 5.492083 3.490808 3.691218 16 H 4.077159 4.203143 4.739982 2.691159 2.432625 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 1.853294 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 2.828403 -0.415471 -0.067256 2 1 0 3.346487 0.484679 0.190074 3 1 0 3.379779 -1.289123 -0.345853 4 6 0 1.473886 -0.449031 -0.040322 5 1 0 0.955802 -1.349181 -0.297656 6 6 0 0.680316 0.808373 0.360652 7 1 0 0.522938 0.808373 1.419015 8 1 0 1.231693 1.682025 0.082054 9 6 0 -0.680316 0.808373 -0.360651 10 1 0 -1.231693 1.682025 -0.082052 11 1 0 -0.522938 0.808374 -1.419014 12 6 0 -1.473886 -0.449031 0.040322 13 1 0 -0.955802 -1.349181 0.297655 14 6 0 -2.828403 -0.415471 0.067256 15 1 0 -3.379779 -1.289122 0.345856 16 1 0 -3.346487 0.484678 -0.190080 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 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 215.1012858022 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= 9.40D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=4722609. 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) = -231.677645829 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.400285 0.394706 0.541371 -0.038142 -0.082277 2 H 0.400285 0.462818 -0.018839 -0.054292 0.001924 -0.001381 3 H 0.394706 -0.018839 0.464413 -0.051928 -0.001078 0.002596 4 C 0.541371 -0.054292 -0.051928 5.310822 0.397435 0.271423 5 H -0.038142 0.001924 -0.001078 0.397435 0.441025 -0.031168 6 C -0.082277 -0.001381 0.002596 0.271423 -0.031168 5.447862 7 H -0.001212 0.000271 -0.000061 -0.047962 0.001158 0.382174 8 H -0.000418 0.001521 0.000067 -0.045519 0.001492 0.394714 9 C 0.002651 0.000017 -0.000076 -0.089054 -0.003955 0.246963 10 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 11 H 0.000196 0.000008 -0.000003 -0.000425 0.000596 -0.046047 12 C 0.000171 -0.000003 0.000002 -0.005609 0.000052 -0.089054 13 H 0.000108 0.000000 -0.000003 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 7 8 9 10 11 12 1 C -0.001212 -0.000418 0.002651 -0.000049 0.000196 0.000171 2 H 0.000271 0.001521 0.000017 0.000000 0.000008 -0.000003 3 H -0.000061 0.000067 -0.000076 0.000000 -0.000003 0.000002 4 C -0.047962 -0.045519 -0.089054 0.003850 -0.000425 -0.005609 5 H 0.001158 0.001492 -0.003955 0.000028 0.000596 0.000052 6 C 0.382174 0.394714 0.246963 -0.039094 -0.046047 -0.089054 7 H 0.494434 -0.021360 -0.046047 -0.001184 0.003395 -0.000425 8 H -0.021360 0.480653 -0.039094 -0.001680 -0.001184 0.003850 9 C -0.046047 -0.039094 5.447862 0.394714 0.382174 0.271423 10 H -0.001184 -0.001680 0.394714 0.480653 -0.021360 -0.045519 11 H 0.003395 -0.001184 0.382174 -0.021360 0.494434 -0.047962 12 C -0.000425 0.003850 0.271423 -0.045519 -0.047962 5.310822 13 H 0.000596 0.000028 -0.031168 0.001492 0.001158 0.397435 14 C 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 0.541371 15 H -0.000003 0.000000 0.002596 0.000067 -0.000061 -0.051928 16 H 0.000008 0.000000 -0.001381 0.001521 0.000271 -0.054292 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000003 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 0.000002 -0.000003 5 H 0.002286 0.000108 -0.000003 0.000000 6 C -0.003955 0.002651 -0.000076 0.000017 7 H 0.000596 0.000196 -0.000003 0.000008 8 H 0.000028 -0.000049 0.000000 0.000000 9 C -0.031168 -0.082277 0.002596 -0.001381 10 H 0.001492 -0.000418 0.000067 0.001521 11 H 0.001158 -0.001212 -0.000061 0.000271 12 C 0.397435 0.541371 -0.051928 -0.054292 13 H 0.441025 -0.038142 -0.001078 0.001924 14 C -0.038142 5.206050 0.394706 0.400285 15 H -0.001078 0.394706 0.464413 -0.018839 16 H 0.001924 0.400285 -0.018839 0.462818 Mulliken charges: 1 1 C -0.423438 2 H 0.207670 3 H 0.210204 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.236024 8 H 0.226979 9 C -0.455347 10 H 0.226979 11 H 0.236024 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.210204 16 H 0.207670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 4 C -0.002091 6 C 0.007656 9 C 0.007656 12 C -0.002091 14 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= 3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1754 XXXY= 0.0000 XXXZ= -3.0503 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= -0.0001 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012858022D+02 E-N=-9.682573667893D+02 KE= 2.311354236912D+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 0.019206206 0.047173404 0.019484067 2 1 -0.003127353 -0.003870382 -0.001893913 3 1 -0.002036023 -0.005033788 -0.001859349 4 6 -0.007949795 -0.056177874 -0.025395342 5 1 0.000666572 0.000096818 -0.000091228 6 6 -0.023405294 0.018188787 0.000344180 7 1 0.005835183 -0.003940160 0.008383679 8 1 0.002044471 -0.007902635 -0.005715421 9 6 -0.014129533 -0.004762774 0.025620771 10 1 0.008942151 0.003972805 -0.001884687 11 1 -0.004036149 0.003296635 -0.009628204 12 6 0.044940196 0.042946671 -0.000193112 13 1 0.000198861 -0.000406456 -0.000507236 14 6 -0.033082273 -0.042209940 -0.009885395 15 1 0.003344094 0.004565950 0.000954360 16 1 0.002588690 0.004062941 0.002266832 ------------------------------------------------------------------- Cartesian Forces: Max 0.056177874 RMS 0.018254653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989250 RMS 0.009867330 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546405D-02 EMin= 2.36824120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251294 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R2 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R3 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R4 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R5 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R8 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R9 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R10 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R11 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R12 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R13 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R14 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R15 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 A1 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A2 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A3 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A4 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A5 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A6 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A7 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A8 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A12 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A13 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A14 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A15 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A16 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A17 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A18 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A19 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A20 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A23 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 3.14159 -0.00045 0.00000 -0.01059 -0.01060 3.13099 D2 0.00000 -0.00021 0.00000 -0.00314 -0.00313 -0.00314 D3 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D4 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D5 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D6 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D7 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D8 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D9 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D10 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D11 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D12 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D13 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D14 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D15 -3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D16 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D17 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D18 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D19 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D20 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D21 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D22 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D23 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D24 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D25 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D26 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D27 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D28 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D29 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.388910 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.941807 2.250093 -0.271150 2 1 0 -4.355796 1.472810 -0.722163 3 1 0 -6.005455 2.115687 -0.230204 4 6 0 -4.372384 3.331732 0.212582 5 1 0 -4.992882 4.087845 0.645364 6 6 0 -2.862347 3.567058 0.178326 7 1 0 -2.400918 3.154997 1.069224 8 1 0 -2.495750 3.014820 -0.677490 9 6 0 -2.422996 5.059637 0.041671 10 1 0 -1.350234 5.097028 -0.098205 11 1 0 -2.893723 5.475024 -0.842795 12 6 0 -2.717602 5.940471 1.255798 13 1 0 -3.579024 5.714429 1.848150 14 6 0 -1.958824 6.954378 1.608541 15 1 0 -2.194785 7.553643 2.466615 16 1 0 -1.080722 7.207960 1.046737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072842 0.000000 3 H 1.072888 1.837577 0.000000 4 C 1.314602 2.080772 2.083685 0.000000 5 H 2.054248 3.019009 2.383553 1.069591 0.000000 6 C 2.502115 2.725279 3.486044 1.528648 2.242436 7 H 3.011904 3.140122 3.970058 2.156792 2.787138 8 H 2.594824 2.416518 3.650552 2.101051 3.022745 9 C 3.786265 4.145417 4.644865 2.610552 2.813030 10 H 4.586321 4.749492 5.529638 3.513723 3.852302 11 H 3.862849 4.262619 4.619880 2.809619 2.923243 12 C 4.571383 5.153251 5.258055 3.260694 2.996957 13 H 4.283717 5.020081 4.812282 2.996957 2.468089 14 C 5.878921 6.420688 6.570322 4.571383 4.283717 15 H 6.570322 7.198250 7.166966 5.258055 4.812283 16 H 6.420688 6.837182 7.198250 5.153251 5.020081 6 7 8 9 10 6 C 0.000000 7 H 1.084624 0.000000 8 H 1.082488 1.754894 0.000000 9 C 1.561889 2.164256 2.168816 0.000000 10 H 2.168816 2.497661 2.446092 1.082488 0.000000 11 H 2.164256 3.046506 2.497661 1.084625 1.754894 12 C 2.610552 2.809619 3.513723 1.528648 2.101051 13 H 2.813030 2.923243 3.852302 2.242436 3.022745 14 C 3.786265 3.862849 4.586321 2.502115 2.594824 15 H 4.644865 4.619879 5.529638 3.486044 3.650552 16 H 4.145418 4.262620 4.749493 2.725279 2.416518 11 12 13 14 15 11 H 0.000000 12 C 2.156792 0.000000 13 H 2.787138 1.069591 0.000000 14 C 3.011905 1.314602 2.054248 0.000000 15 H 3.970059 2.083685 2.383553 1.072888 0.000000 16 H 3.140122 2.080772 3.019009 1.072842 1.837577 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 2.938800 -0.322638 -0.062333 2 1 0 3.413154 0.605221 0.192729 3 1 0 3.567180 -1.146246 -0.341434 4 6 0 1.629971 -0.442640 -0.035000 5 1 0 1.195561 -1.381783 -0.305779 6 6 0 0.694523 0.701025 0.357088 7 1 0 0.527961 0.695132 1.428830 8 1 0 1.218758 1.613196 0.102327 9 6 0 -0.694523 0.701025 -0.357088 10 1 0 -1.218758 1.613196 -0.102326 11 1 0 -0.527961 0.695133 -1.428830 12 6 0 -1.629971 -0.442640 0.035000 13 1 0 -1.195561 -1.381783 0.305778 14 6 0 -2.938800 -0.322639 0.062333 15 1 0 -3.567180 -1.146246 0.341435 16 1 0 -3.413154 0.605220 -0.192730 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528773 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302407984 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001714 0.000000 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722389. 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) = -231.685714801 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 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 0.000079728 0.001500337 -0.000022508 2 1 -0.001883254 -0.002632260 -0.001402384 3 1 0.000257122 -0.002268507 -0.000674967 4 6 0.007409924 0.003709923 -0.000338116 5 1 -0.000090716 0.004641474 0.003761399 6 6 -0.004742559 0.005245576 0.001161812 7 1 -0.000650974 -0.000679783 0.001052585 8 1 0.006020439 0.000311441 0.000631568 9 6 -0.004498274 -0.001940206 0.005230612 10 1 0.000792173 -0.002748264 -0.005344267 11 1 -0.000763248 0.001185656 -0.000074255 12 6 0.000454237 -0.006522860 -0.005102050 13 1 -0.005328479 -0.002703091 -0.000012571 14 6 -0.000629186 -0.001303808 0.000402624 15 1 0.001654439 0.001584781 -0.000647431 16 1 0.001918628 0.002619589 0.001377949 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409924 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827481 RMS 0.003501913 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057662D-03 EMin= 2.35590862D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146968 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336229 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R2 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R3 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R4 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R5 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R8 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R9 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R10 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R11 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R12 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R13 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R14 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R15 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 A1 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A2 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A3 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A4 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A5 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A6 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A7 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A8 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A12 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A13 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A14 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A15 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A16 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A17 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A18 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A19 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A20 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A23 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D2 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D3 -0.00857 -0.00019 0.00140 -0.00165 -0.00013 -0.00870 D4 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D5 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D6 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D7 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D8 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D9 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D10 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D11 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D12 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D13 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D14 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D15 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D16 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D17 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D18 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D19 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D20 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D21 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D22 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D23 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D24 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D25 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D26 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D27 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D28 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D29 3.13099 -0.00002 0.00174 0.00251 0.00436 3.13535 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.254794 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.941802 2.307721 -0.255153 2 1 0 -4.413397 1.537771 -0.787565 3 1 0 -6.003644 2.182192 -0.162116 4 6 0 -4.322881 3.345722 0.257103 5 1 0 -4.895934 4.092886 0.776205 6 6 0 -2.823083 3.563535 0.183228 7 1 0 -2.352853 3.181201 1.086274 8 1 0 -2.434135 2.996018 -0.656732 9 6 0 -2.416031 5.046625 0.004790 10 1 0 -1.344645 5.091792 -0.165452 11 1 0 -2.908301 5.436843 -0.883010 12 6 0 -2.750048 5.920379 1.199478 13 1 0 -3.670204 5.707324 1.713319 14 6 0 -1.998261 6.910855 1.619822 15 1 0 -2.282596 7.517900 2.458018 16 1 0 -1.067434 7.158849 1.142794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074940 0.000000 3 H 1.073276 1.826294 0.000000 4 C 1.312599 2.090027 2.086746 0.000000 5 H 2.062188 3.034277 2.399629 1.075226 0.000000 6 C 2.501643 2.752319 3.484729 1.517331 2.220033 7 H 3.043855 3.233879 3.985570 2.143736 2.719297 8 H 2.631238 2.461927 3.694368 2.127146 3.052357 9 C 3.734794 4.114530 4.593887 2.567647 2.766698 10 H 4.549575 4.736594 5.492909 3.478103 3.807386 11 H 3.784274 4.180572 4.549020 2.770140 2.917173 12 C 4.468896 5.091397 5.139442 3.160812 2.850214 13 H 4.129061 4.918529 4.624797 2.850213 2.233161 14 C 5.776574 6.363838 6.448150 4.468896 4.129061 15 H 6.448150 7.129942 7.012922 5.139442 4.624797 16 H 6.363838 6.820431 7.129942 5.091397 4.918529 6 7 8 9 10 6 C 0.000000 7 H 1.087560 0.000000 8 H 1.085767 1.754699 0.000000 9 C 1.548253 2.157175 2.154745 0.000000 10 H 2.154745 2.496729 2.412594 1.085767 0.000000 11 H 2.157175 3.045410 2.496729 1.087560 1.754699 12 C 2.567647 2.770140 3.478103 1.517331 2.127146 13 H 2.766698 2.917173 3.807386 2.220033 3.052357 14 C 3.734794 3.784274 4.549575 2.501643 2.631238 15 H 4.593887 4.549020 5.492909 3.484729 3.694368 16 H 4.114530 4.180572 4.736594 2.752319 2.461927 11 12 13 14 15 11 H 0.000000 12 C 2.143736 0.000000 13 H 2.719297 1.075226 0.000000 14 C 3.043855 1.312599 2.062188 0.000000 15 H 3.985571 2.086746 2.399629 1.073276 0.000000 16 H 3.233880 2.090027 3.034277 1.074940 1.826294 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 2.887100 -0.350915 -0.082790 2 1 0 3.409187 0.573851 0.083736 3 1 0 3.491291 -1.204033 -0.325823 4 6 0 1.580384 -0.435116 0.008410 5 1 0 1.103121 -1.381414 -0.172844 6 6 0 0.676714 0.727036 0.375939 7 1 0 0.479227 0.713068 1.445327 8 1 0 1.197090 1.652499 0.148751 9 6 0 -0.676714 0.727036 -0.375939 10 1 0 -1.197090 1.652499 -0.148751 11 1 0 -0.479227 0.713068 -1.445327 12 6 0 -1.580384 -0.435116 -0.008410 13 1 0 -1.103121 -1.381414 0.172844 14 6 0 -2.887100 -0.350915 0.082790 15 1 0 -3.491290 -1.204033 0.325823 16 1 0 -3.409187 0.573851 -0.083736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639236 1.5181858 1.4080438 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 214.4725149695 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= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000388 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722527. 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) = -231.688160915 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.002475121 -0.003194620 -0.002442169 2 1 -0.000431104 -0.000140452 -0.000029426 3 1 -0.000092161 -0.000292597 -0.000446863 4 6 0.004067005 0.004164434 0.001605827 5 1 0.000391165 -0.000263735 0.000906377 6 6 -0.000547290 -0.000369708 0.000320941 7 1 -0.000739243 0.000506751 -0.000225690 8 1 0.000805075 -0.000528907 0.001786682 9 6 -0.000245838 0.000653378 0.000227745 10 1 -0.001105970 0.000636535 -0.001578537 11 1 -0.000212381 -0.000166349 0.000884001 12 6 -0.002241193 -0.004817506 -0.002868884 13 1 -0.000567331 0.000326755 -0.000784528 14 6 0.002919542 0.003035648 0.002134750 15 1 0.000492572 0.000149367 0.000169885 16 1 -0.000017727 0.000301005 0.000339889 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817506 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421524 RMS 0.001123010 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248734D-03 EMin= 1.83996788D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146351 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R2 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R3 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R4 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R5 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R8 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R9 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R10 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R11 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R12 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R13 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R14 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R15 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 A1 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A2 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A3 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A4 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A5 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A6 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A7 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A8 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A12 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A13 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A14 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A15 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A16 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A17 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A18 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91322 A19 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A20 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A23 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D2 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01618 D3 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D4 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D5 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D6 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D7 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D8 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D9 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D10 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D11 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D12 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D13 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D14 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D15 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D16 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D17 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D18 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D19 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D20 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D21 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D22 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D23 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D24 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D25 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D26 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D27 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D28 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D29 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.284447 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.911509 2.313036 -0.312941 2 1 0 -4.373552 1.609528 -0.922739 3 1 0 -5.971413 2.157874 -0.242705 4 6 0 -4.310152 3.310138 0.306223 5 1 0 -4.896769 3.994780 0.894700 6 6 0 -2.823291 3.576987 0.258797 7 1 0 -2.369790 3.285035 1.202546 8 1 0 -2.372555 2.966418 -0.516715 9 6 0 -2.487152 5.058687 -0.021436 10 1 0 -1.436964 5.132387 -0.284205 11 1 0 -3.058824 5.392907 -0.883439 12 6 0 -2.773387 5.959758 1.157697 13 1 0 -3.728769 5.826677 1.635915 14 6 0 -1.943440 6.875095 1.618732 15 1 0 -2.194467 7.499167 2.455346 16 1 0 -0.973215 7.039138 1.185227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075255 0.000000 3 H 1.073501 1.821067 0.000000 4 C 1.318790 2.099152 2.094952 0.000000 5 H 2.070477 3.044054 2.413043 1.076642 0.000000 6 C 2.507012 2.769518 3.489421 1.511362 2.208672 7 H 3.114775 3.367376 4.041155 2.137529 2.642751 8 H 2.629585 2.451529 3.698730 2.132991 3.069409 9 C 3.674381 4.033305 4.539135 2.547177 2.788809 10 H 4.474598 4.630530 5.423161 3.453173 3.828082 11 H 3.639164 4.005498 4.399904 2.705374 2.914546 12 C 4.475815 5.080673 5.161668 3.179173 2.905005 13 H 4.188387 4.974615 4.692418 2.905005 2.295533 14 C 5.775220 6.331722 6.476240 4.475815 4.188387 15 H 6.476240 7.130759 7.076314 5.161668 4.692418 16 H 6.331722 6.744366 7.130759 5.080673 4.974615 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.085069 1.748537 0.000000 9 C 1.544977 2.158181 2.153142 0.000000 10 H 2.153142 2.548196 2.370825 1.085069 0.000000 11 H 2.158181 3.044541 2.548196 1.086997 1.748537 12 C 2.547177 2.705374 3.453173 1.511362 2.132991 13 H 2.788809 2.914546 3.828082 2.208672 3.069409 14 C 3.674381 3.639164 4.474598 2.507012 2.629585 15 H 4.539135 4.399904 5.423161 3.489421 3.698730 16 H 4.033305 4.005498 4.630530 2.769518 2.451529 11 12 13 14 15 11 H 0.000000 12 C 2.137529 0.000000 13 H 2.642750 1.076642 0.000000 14 C 3.114774 1.318790 2.070477 0.000000 15 H 4.041155 2.094952 2.413043 1.073501 0.000000 16 H 3.367376 2.099152 3.044054 1.075255 1.821067 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 2.885559 -0.297412 -0.108808 2 1 0 3.372036 0.658375 -0.031444 3 1 0 3.520664 -1.128194 -0.351395 4 6 0 1.587787 -0.442278 0.075605 5 1 0 1.147472 -1.419495 -0.026011 6 6 0 0.641412 0.681394 0.430498 7 1 0 0.362596 0.606506 1.478456 8 1 0 1.146896 1.632582 0.299718 9 6 0 -0.641412 0.681394 -0.430498 10 1 0 -1.146896 1.632582 -0.299718 11 1 0 -0.362596 0.606506 -1.478456 12 6 0 -1.587787 -0.442278 -0.075605 13 1 0 -1.147472 -1.419495 0.026011 14 6 0 -2.885559 -0.297412 0.108808 15 1 0 -3.520664 -1.128194 0.351395 16 1 0 -3.372036 0.658375 0.031444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442755 1.5158499 1.4225591 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 214.7058260291 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.002867 0.000000 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722669. 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) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000757972 0.002480741 0.000126823 2 1 0.000626206 0.000480023 0.000799955 3 1 -0.000054085 0.000593612 0.000312066 4 6 -0.001553202 -0.002517484 -0.001830307 5 1 0.000223124 -0.001343136 0.000582149 6 6 0.000087668 -0.003360684 -0.000182715 7 1 -0.000066472 0.001144120 0.000096696 8 1 -0.000990394 -0.000943327 0.000486558 9 6 0.001675391 0.002730058 -0.001036909 10 1 -0.000241566 0.001383994 0.000365666 11 1 -0.000609050 -0.000902500 0.000370587 12 6 0.002316895 0.002244310 0.001302040 13 1 0.000151417 0.001209167 -0.000841241 14 6 -0.001028264 -0.002384048 0.000060138 15 1 -0.000546345 -0.000378845 0.000103293 16 1 -0.000749295 -0.000436000 -0.000714799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003360684 RMS 0.001250305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875509 RMS 0.000934296 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 Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527508D-03 EMin= 9.22291138D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776470 RMS(Int)= 0.02584381 Iteration 2 RMS(Cart)= 0.03861264 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R2 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R3 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R4 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R5 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R8 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R9 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R10 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R11 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R12 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R13 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R14 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R15 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 A1 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A2 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A3 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A4 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A5 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A6 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A7 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A8 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A12 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A13 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A14 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A15 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A16 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A17 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A18 1.91322 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A19 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A20 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A23 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D2 -0.01618 0.00035 0.00241 0.01061 0.01303 -0.00315 D3 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D4 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D5 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D6 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D7 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D8 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D9 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D10 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D11 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D12 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D13 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D14 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D15 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D16 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D17 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D18 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D19 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D20 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D21 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D22 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D23 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D24 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D25 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D26 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D27 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D28 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D29 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.483369 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.893059 2.381303 -0.334492 2 1 0 -4.395294 1.801231 -1.090627 3 1 0 -5.944059 2.192556 -0.220649 4 6 0 -4.257283 3.263308 0.405261 5 1 0 -4.804487 3.816184 1.150488 6 6 0 -2.788510 3.578529 0.309887 7 1 0 -2.308838 3.373180 1.264149 8 1 0 -2.323268 2.930127 -0.426005 9 6 0 -2.523319 5.057641 -0.071567 10 1 0 -1.486851 5.168892 -0.374501 11 1 0 -3.136199 5.310637 -0.933681 12 6 0 -2.824875 6.006094 1.057704 13 1 0 -3.846922 6.014526 1.398024 14 6 0 -1.950761 6.802847 1.632583 15 1 0 -2.222205 7.464622 2.433556 16 1 0 -0.919320 6.835934 1.330873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075171 0.000000 3 H 1.073865 1.818974 0.000000 4 C 1.315058 2.096281 2.093678 0.000000 5 H 2.066856 3.041393 2.411391 1.077251 0.000000 6 C 2.505533 2.775244 3.487101 1.505241 2.197101 7 H 3.196509 3.517001 4.100406 2.132181 2.537211 8 H 2.629336 2.451413 3.700853 2.131297 3.070322 9 C 3.584352 3.891912 4.464571 2.540398 2.870255 10 H 4.401648 4.506996 5.361804 3.451749 3.893857 11 H 3.467936 3.731740 4.256162 2.690938 3.059467 12 C 4.399398 4.976184 5.089849 3.162333 2.953503 13 H 4.158885 4.924018 4.650327 2.953503 2.410584 14 C 5.663616 6.197401 6.374612 4.399398 4.158885 15 H 6.374612 7.015425 6.977942 5.089849 4.650327 16 H 6.197401 6.579840 7.015424 4.976184 4.924018 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 H 1.085547 1.747319 0.000000 9 C 1.550357 2.160451 2.166093 0.000000 10 H 2.166093 2.566207 2.390463 1.085547 0.000000 11 H 2.160451 3.044458 2.566207 1.087598 1.747319 12 C 2.540399 2.690939 3.451749 1.505241 2.131297 13 H 2.870255 3.059467 3.893857 2.197101 3.070322 14 C 3.584352 3.467936 4.401648 2.505533 2.629336 15 H 4.464571 4.256163 5.361804 3.487101 3.700853 16 H 3.891912 3.731740 4.506996 2.775244 2.451413 11 12 13 14 15 11 H 0.000000 12 C 2.132181 0.000000 13 H 2.537210 1.077251 0.000000 14 C 3.196509 1.315058 2.066856 0.000000 15 H 4.100406 2.093678 2.411391 1.073865 0.000000 16 H 3.517001 2.096281 3.041393 1.075171 1.818974 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 2.827459 -0.291892 -0.156877 2 1 0 3.278664 0.677218 -0.271916 3 1 0 3.471811 -1.129970 -0.345615 4 6 0 1.569185 -0.442935 0.194278 5 1 0 1.168089 -1.437423 0.297149 6 6 0 0.607608 0.678983 0.481367 7 1 0 0.243314 0.594565 1.502658 8 1 0 1.124298 1.630669 0.405626 9 6 0 -0.607608 0.678983 -0.481367 10 1 0 -1.124298 1.630669 -0.405626 11 1 0 -0.243314 0.594565 -1.502658 12 6 0 -1.569185 -0.442935 -0.194278 13 1 0 -1.168089 -1.437423 -0.297149 14 6 0 -2.827460 -0.291892 0.156877 15 1 0 -3.471811 -1.129970 0.345615 16 1 0 -3.278664 0.677218 0.271916 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742266 1.5611887 1.4744198 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 215.5549619832 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002216 0.000000 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722669. 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) = -231.690939091 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846646 -0.001895541 -0.002439943 2 1 0.000938490 0.000434299 0.000575126 3 1 0.000142671 0.001004231 0.000504041 4 6 -0.002468725 0.001176924 0.003234803 5 1 0.000017642 -0.000754498 -0.000384522 6 6 0.003286422 -0.003676633 0.000178040 7 1 -0.000330467 0.001223818 -0.000741854 8 1 -0.001182699 0.000619636 -0.000600750 9 6 0.002288971 0.001682364 -0.004034888 10 1 -0.000048275 -0.000179325 0.001452293 11 1 0.000012965 -0.001110259 0.000961480 12 6 -0.003914691 0.001106376 0.001181016 13 1 0.000671464 0.000508015 -0.000092180 14 6 0.002738029 0.001219000 0.001131567 15 1 -0.000846335 -0.000752539 -0.000017270 16 1 -0.000458815 -0.000605867 -0.000906955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034888 RMS 0.001584538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264493 RMS 0.000815190 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 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880520D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930939 RMS(Int)= 0.00492630 Iteration 2 RMS(Cart)= 0.00967413 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R2 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R3 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R4 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R5 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R8 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R9 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R10 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R11 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R12 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R13 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R14 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R15 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 A1 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A2 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A3 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A4 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A5 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A6 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A7 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A8 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A12 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A13 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A14 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A15 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A16 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A17 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A18 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A19 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A20 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A23 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D2 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D3 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D4 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D5 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D6 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D7 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D8 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D9 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D10 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D11 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D12 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D13 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D14 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D15 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D16 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D17 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D18 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D19 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D20 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D21 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D22 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D23 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D24 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D25 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D26 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D27 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D28 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D29 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.361623 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.894988 2.452578 -0.312054 2 1 0 -4.445581 1.962068 -1.156599 3 1 0 -5.940750 2.263237 -0.159692 4 6 0 -4.206265 3.238733 0.486118 5 1 0 -4.700960 3.706908 1.320041 6 6 0 -2.745499 3.571571 0.319900 7 1 0 -2.221966 3.406236 1.257503 8 1 0 -2.304404 2.912820 -0.421371 9 6 0 -2.518308 5.047421 -0.114800 10 1 0 -1.478513 5.176470 -0.397951 11 1 0 -3.123915 5.242114 -0.995627 12 6 0 -2.871070 6.028944 0.973510 13 1 0 -3.918921 6.112525 1.206661 14 6 0 -2.002296 6.750697 1.647130 15 1 0 -2.305367 7.422505 2.427839 16 1 0 -0.946445 6.702787 1.450396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075092 0.000000 3 H 1.073631 1.822103 0.000000 4 C 1.315088 2.094198 2.092152 0.000000 5 H 2.067541 3.040301 2.410576 1.076726 0.000000 6 C 2.504359 2.767820 3.485882 1.507398 2.200551 7 H 3.243149 3.585802 4.140561 2.135541 2.497944 8 H 2.633419 2.455429 3.703168 2.132330 3.067014 9 C 3.524306 3.784063 4.412121 2.545910 2.935935 10 H 4.370271 4.439755 5.334347 3.460785 3.936403 11 H 3.374238 3.539974 4.184143 2.716723 3.194721 12 C 4.305731 4.853446 4.988751 3.131386 2.976648 13 H 4.080983 4.805067 4.557602 2.976648 2.532081 14 C 5.538944 6.063127 6.238055 4.305731 4.080983 15 H 6.238055 6.873506 6.821244 4.988752 4.557603 16 H 6.063127 6.443198 6.873506 4.853446 4.805067 6 7 8 9 10 6 C 0.000000 7 H 1.086518 0.000000 8 H 1.085358 1.751820 0.000000 9 C 1.555221 2.159751 2.167086 0.000000 10 H 2.167086 2.535149 2.409721 1.085358 0.000000 11 H 2.159751 3.043116 2.535149 1.086518 1.751820 12 C 2.545910 2.716723 3.460785 1.507398 2.132330 13 H 2.935935 3.194721 3.936403 2.200551 3.067014 14 C 3.524306 3.374238 4.370271 2.504359 2.633419 15 H 4.412121 4.184144 5.334347 3.485882 3.703167 16 H 3.784063 3.539974 4.439755 2.767820 2.455429 11 12 13 14 15 11 H 0.000000 12 C 2.135541 0.000000 13 H 2.497944 1.076726 0.000000 14 C 3.243149 1.315088 2.067541 0.000000 15 H 4.140561 2.092152 2.410576 1.073631 0.000000 16 H 3.585802 2.094198 3.040301 1.075092 1.822103 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 2.762957 -0.325689 -0.189844 2 1 0 3.191525 0.628245 -0.439167 3 1 0 3.392683 -1.180491 -0.349352 4 6 0 1.540300 -0.439793 0.280842 5 1 0 1.155672 -1.417358 0.516993 6 6 0 0.591088 0.709502 0.505265 7 1 0 0.182285 0.657489 1.510600 8 1 0 1.129487 1.647993 0.419461 9 6 0 -0.591088 0.709502 -0.505265 10 1 0 -1.129487 1.647993 -0.419462 11 1 0 -0.182285 0.657488 -1.510600 12 6 0 -1.540300 -0.439793 -0.280842 13 1 0 -1.155672 -1.417358 -0.516992 14 6 0 -2.762957 -0.325689 0.189844 15 1 0 -3.392683 -1.180491 0.349351 16 1 0 -3.191525 0.628245 0.439167 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732308 1.6166173 1.5273459 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 216.1119635230 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000637 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722779. 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) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000607263 -0.001376668 -0.001993404 2 1 0.000437662 0.000132477 0.000321075 3 1 0.000178623 0.000139822 0.000467843 4 6 -0.001314449 0.002522998 0.002208015 5 1 0.000148383 -0.000359900 -0.000197435 6 6 0.002319167 -0.001790853 0.000510709 7 1 -0.000174536 0.000443346 -0.000735508 8 1 -0.000736418 0.000643877 -0.000401823 9 6 0.000925767 0.000630160 -0.002755419 10 1 -0.000121065 -0.000337163 0.000994995 11 1 0.000393248 -0.000521577 0.000584214 12 6 -0.003347087 -0.000855602 0.001016653 13 1 0.000366648 0.000175687 -0.000158855 14 6 0.002181043 0.000813729 0.000904732 15 1 -0.000421422 -0.000052983 -0.000299876 16 1 -0.000228300 -0.000207350 -0.000465918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347087 RMS 0.001131227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520417 RMS 0.000545388 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208516D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098032 RMS(Int)= 0.00052542 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R2 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R3 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R4 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R5 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R8 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R9 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R10 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R11 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R12 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R13 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R14 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R15 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 A1 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A2 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A3 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A4 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A5 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A6 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A7 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A8 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A12 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A13 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A14 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A15 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A16 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A17 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A18 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A19 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A20 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A23 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D2 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D3 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D4 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D5 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D6 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D7 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D8 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D9 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D10 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D11 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D12 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D13 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D14 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D15 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D16 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D17 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D18 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D19 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D20 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D21 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D22 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D23 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D24 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D25 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D26 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D27 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D28 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D29 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.111173 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.906862 2.474527 -0.291187 2 1 0 -4.472846 1.986136 -1.144544 3 1 0 -5.947929 2.284233 -0.111807 4 6 0 -4.196765 3.251703 0.499343 5 1 0 -4.665855 3.708602 1.352484 6 6 0 -2.732183 3.562862 0.298476 7 1 0 -2.183586 3.375907 1.215791 8 1 0 -2.329353 2.912740 -0.470528 9 6 0 -2.492717 5.042213 -0.120291 10 1 0 -1.442255 5.172504 -0.356618 11 1 0 -3.065085 5.237671 -1.021162 12 6 0 -2.885907 6.017883 0.963978 13 1 0 -3.939017 6.105462 1.163835 14 6 0 -2.032950 6.743960 1.655682 15 1 0 -2.357715 7.422800 2.421132 16 1 0 -0.974224 6.698408 1.476418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074761 0.000000 3 H 1.073411 1.825179 0.000000 4 C 1.316502 2.092903 2.091908 0.000000 5 H 2.069464 3.039620 2.411782 1.075478 0.000000 6 C 2.502280 2.756498 3.484860 1.510685 2.207093 7 H 3.240324 3.569784 4.138182 2.140471 2.508192 8 H 2.620638 2.430526 3.690230 2.131378 3.068551 9 C 3.528500 3.782805 4.420974 2.548264 2.944505 10 H 4.391681 4.467466 5.357531 3.465469 3.931365 11 H 3.399995 3.545348 4.226169 2.745305 3.245721 12 C 4.267912 4.818633 4.947063 3.096125 2.941416 13 H 4.029579 4.752098 4.501642 2.941416 2.511737 14 C 5.502520 6.035830 6.191949 4.267912 4.029579 15 H 6.191949 6.837042 6.760938 4.947063 4.501642 16 H 6.035830 6.427698 6.837042 4.818633 4.752098 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 H 1.084572 1.754834 0.000000 9 C 1.556016 2.158066 2.164257 0.000000 10 H 2.164257 2.499960 2.430319 1.084572 0.000000 11 H 2.158066 3.040915 2.499960 1.085070 1.754834 12 C 2.548264 2.745305 3.465469 1.510685 2.131378 13 H 2.944505 3.245721 3.931365 2.207093 3.068551 14 C 3.528500 3.399996 4.391681 2.502280 2.620638 15 H 4.420974 4.226170 5.357531 3.484860 3.690230 16 H 3.782805 3.545348 4.467466 2.756498 2.430526 11 12 13 14 15 11 H 0.000000 12 C 2.140471 0.000000 13 H 2.508193 1.075478 0.000000 14 C 3.240324 1.316502 2.069464 0.000000 15 H 4.138182 2.091908 2.411782 1.073411 0.000000 16 H 3.569784 2.092903 3.039620 1.074761 1.825179 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 2.744459 -0.351406 -0.193323 2 1 0 3.181215 0.594596 -0.456832 3 1 0 3.364273 -1.216981 -0.330515 4 6 0 1.521495 -0.441941 0.285570 5 1 0 1.127902 -1.406611 0.552307 6 6 0 0.598757 0.735393 0.496776 7 1 0 0.202729 0.720328 1.506881 8 1 0 1.157373 1.656394 0.370272 9 6 0 -0.598757 0.735393 -0.496776 10 1 0 -1.157373 1.656394 -0.370272 11 1 0 -0.202729 0.720328 -1.506881 12 6 0 -1.521495 -0.441941 -0.285570 13 1 0 -1.127902 -1.406611 -0.552307 14 6 0 -2.744459 -0.351406 0.193323 15 1 0 -3.364273 -1.216981 0.330515 16 1 0 -3.181215 0.594596 0.456832 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579480 1.6388303 1.5389169 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 216.2394557978 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000589 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722779. 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) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000300713 -0.000356644 0.000442642 2 1 -0.000188300 0.000231194 -0.000214379 3 1 -0.000082251 0.000191214 -0.000259301 4 6 0.000600414 -0.000600039 0.000363282 5 1 0.000013653 0.000466490 -0.000007582 6 6 -0.000462149 0.000544136 -0.000453503 7 1 -0.000163913 -0.000161237 0.000137646 8 1 0.000094086 0.000011457 -0.000015388 9 6 0.000035044 -0.000391356 0.000748951 10 1 0.000031199 -0.000056269 -0.000071279 11 1 -0.000086893 0.000250946 0.000035850 12 6 0.000101420 0.000348994 -0.000848782 13 1 -0.000197859 -0.000400604 0.000135012 14 6 -0.000148728 0.000302277 -0.000547773 15 1 0.000118016 -0.000204000 0.000234555 16 1 0.000035547 -0.000176559 0.000320051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848782 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567440 RMS 0.000201532 Search for a local minimum. Step number 7 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 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07286847D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002882 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R2 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R3 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R4 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R5 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R8 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R9 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R10 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R11 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R12 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R13 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R14 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R15 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 A1 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A2 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A3 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A4 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A5 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A6 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A7 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A8 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A12 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A13 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A14 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A15 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A16 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A17 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A18 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A19 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A20 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A23 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D2 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D3 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D4 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D5 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D6 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D7 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D8 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D9 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D10 -1.21236 0.00012 0.00906 -0.00358 0.00548 -1.20688 D11 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D12 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D13 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D14 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D15 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D16 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D17 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D18 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D19 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D20 -1.21236 0.00012 0.00906 -0.00359 0.00547 -1.20688 D21 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D22 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D23 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D24 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D25 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D26 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D27 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D28 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D29 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.053699 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.909654 2.486158 -0.277411 2 1 0 -4.490397 2.004245 -1.141733 3 1 0 -5.951594 2.306941 -0.091595 4 6 0 -4.185344 3.253427 0.509645 5 1 0 -4.642414 3.714550 1.367076 6 6 0 -2.723004 3.559594 0.291490 7 1 0 -2.165589 3.368096 1.202593 8 1 0 -2.331165 2.909755 -0.483496 9 6 0 -2.482996 5.038721 -0.126378 10 1 0 -1.430201 5.171826 -0.350735 11 1 0 -3.045832 5.232158 -1.033731 12 6 0 -2.892750 6.014521 0.950509 13 1 0 -3.948490 6.094518 1.139581 14 6 0 -2.050679 6.739668 1.656101 15 1 0 -2.386131 7.411568 2.423113 16 1 0 -0.989008 6.691865 1.495975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074742 0.000000 3 H 1.073445 1.824695 0.000000 4 C 1.316352 2.092979 2.092120 0.000000 5 H 2.069952 3.040128 2.413097 1.075516 0.000000 6 C 2.501470 2.756250 3.484205 1.509890 2.205682 7 H 3.240080 3.572210 4.139421 2.138395 2.506341 8 H 2.621166 2.432181 3.691135 2.131295 3.068254 9 C 3.525203 3.777386 4.415315 2.547506 2.940564 10 H 4.395996 4.474824 5.358891 3.465735 3.923371 11 H 3.403876 3.538058 4.229417 2.756062 3.258233 12 C 4.245590 4.797110 4.918197 3.080390 2.919712 13 H 3.993991 4.714699 4.458022 2.919712 2.489484 14 C 5.477642 6.017004 6.157975 4.245590 3.993991 15 H 6.157975 6.809934 6.715169 4.918197 4.458022 16 H 6.017004 6.418022 6.809934 4.797110 4.714700 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084634 1.755103 0.000000 9 C 1.555646 2.158217 2.164044 0.000000 10 H 2.164044 2.491398 2.438509 1.084634 0.000000 11 H 2.158217 3.041496 2.491398 1.085123 1.755103 12 C 2.547506 2.756062 3.465735 1.509890 2.131295 13 H 2.940564 3.258233 3.923371 2.205682 3.068254 14 C 3.525203 3.403876 4.395996 2.501470 2.621166 15 H 4.415315 4.229417 5.358891 3.484205 3.691135 16 H 3.777387 3.538058 4.474824 2.756250 2.432181 11 12 13 14 15 11 H 0.000000 12 C 2.138395 0.000000 13 H 2.506341 1.075516 0.000000 14 C 3.240080 1.316352 2.069952 0.000000 15 H 4.139421 2.092120 2.413097 1.073445 0.000000 16 H 3.572210 2.092979 3.040128 1.074742 1.824695 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 2.731920 -0.364818 -0.194300 2 1 0 3.173546 0.573697 -0.475771 3 1 0 3.340983 -1.237719 -0.333478 4 6 0 1.511839 -0.439447 0.294183 5 1 0 1.108018 -1.398167 0.567167 6 6 0 0.599815 0.746963 0.495208 7 1 0 0.206741 0.743527 1.506630 8 1 0 1.165227 1.662477 0.358926 9 6 0 -0.599815 0.746963 -0.495208 10 1 0 -1.165227 1.662477 -0.358926 11 1 0 -0.206741 0.743527 -1.506630 12 6 0 -1.511839 -0.439448 -0.294183 13 1 0 -1.108018 -1.398167 -0.567167 14 6 0 -2.731920 -0.364818 0.194299 15 1 0 -3.340983 -1.237719 0.333478 16 1 0 -3.173546 0.573697 0.475771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875999 1.6529634 1.5487099 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 216.4291515392 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722833. 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) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000168690 0.000181984 -0.000161910 2 1 0.000009956 -0.000124243 0.000055233 3 1 0.000031922 -0.000091534 0.000037863 4 6 0.000053247 0.000123994 -0.000214013 5 1 0.000056413 -0.000108822 0.000200006 6 6 -0.000074958 0.000184639 -0.000077930 7 1 0.000014868 -0.000026643 0.000091635 8 1 0.000140660 0.000038472 0.000068833 9 6 -0.000033470 -0.000145854 0.000152934 10 1 -0.000041956 -0.000073778 -0.000137112 11 1 -0.000063410 0.000044005 -0.000058057 12 6 0.000142140 -0.000193880 0.000078853 13 1 -0.000109969 0.000127976 -0.000162955 14 6 0.000017076 -0.000127752 0.000266790 15 1 0.000015973 0.000074404 -0.000070995 16 1 0.000010198 0.000117031 -0.000069173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266790 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178960 RMS 0.000077204 Search for a local minimum. Step number 8 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 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58662972D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535260 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R2 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R3 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R4 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R5 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R8 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R9 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R10 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R11 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R12 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R13 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R14 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R15 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 A1 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A2 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A3 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A4 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A5 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A6 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A7 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A8 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A12 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A13 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A14 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A15 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A16 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A17 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A18 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A19 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A20 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A23 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D2 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D3 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D4 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D5 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D6 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D7 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D8 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D9 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D10 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D11 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D12 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D13 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D14 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D15 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D16 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D17 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D18 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D19 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D20 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D21 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D22 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D23 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D24 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D25 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D26 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D27 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D28 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D29 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.051831 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.909907 2.496310 -0.276005 2 1 0 -4.497720 2.027373 -1.150835 3 1 0 -5.950008 2.313097 -0.083945 4 6 0 -4.178632 3.249827 0.518064 5 1 0 -4.627597 3.694855 1.388350 6 6 0 -2.718135 3.559512 0.293979 7 1 0 -2.157707 3.374249 1.204595 8 1 0 -2.325494 2.907822 -0.479026 9 6 0 -2.483911 5.037389 -0.131603 10 1 0 -1.431800 5.172303 -0.358021 11 1 0 -3.048365 5.224092 -1.039434 12 6 0 -2.896754 6.017153 0.940215 13 1 0 -3.954412 6.111032 1.112153 14 6 0 -2.056472 6.731679 1.658877 15 1 0 -2.395073 7.408043 2.420551 16 1 0 -0.993263 6.672878 1.513086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074768 0.000000 3 H 1.073437 1.824564 0.000000 4 C 1.316471 2.093188 2.092284 0.000000 5 H 2.070335 3.040530 2.413645 1.075647 0.000000 6 C 2.501828 2.757147 3.484448 1.509692 2.204997 7 H 3.246160 3.582986 4.143420 2.137977 2.497381 8 H 2.624833 2.438255 3.694170 2.131966 3.066952 9 C 3.516161 3.762241 4.408840 2.547455 2.950940 10 H 4.389178 4.463071 5.353913 3.465332 3.930112 11 H 3.389537 3.511702 4.219762 2.756996 3.275161 12 C 4.234184 4.780578 4.908289 3.078883 2.930821 13 H 3.988254 4.700273 4.453916 2.930821 2.523366 14 C 5.461155 5.998722 6.141736 4.234184 3.988254 15 H 6.141736 6.791725 6.698399 4.908289 4.453916 16 H 5.998722 6.399876 6.791725 4.780578 4.700273 6 7 8 9 10 6 C 0.000000 7 H 1.085184 0.000000 8 H 1.084621 1.755074 0.000000 9 C 1.555668 2.158209 2.163528 0.000000 10 H 2.163528 2.490322 2.437458 1.084621 0.000000 11 H 2.158209 3.041522 2.490322 1.085184 1.755074 12 C 2.547455 2.756996 3.465332 1.509692 2.131966 13 H 2.950940 3.275161 3.930112 2.204997 3.066952 14 C 3.516161 3.389536 4.389178 2.501828 2.624833 15 H 4.408840 4.219762 5.353913 3.484448 3.694170 16 H 3.762241 3.511702 4.463071 2.757147 2.438255 11 12 13 14 15 11 H 0.000000 12 C 2.137977 0.000000 13 H 2.497381 1.075647 0.000000 14 C 3.246160 1.316471 2.070335 0.000000 15 H 4.143420 2.092284 2.413645 1.073437 0.000000 16 H 3.582986 2.093188 3.040530 1.074768 1.824564 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 2.723304 -0.368734 -0.199167 2 1 0 3.160932 0.566274 -0.498110 3 1 0 3.332810 -1.242466 -0.330932 4 6 0 1.509003 -0.437816 0.304615 5 1 0 1.110505 -1.392615 0.598851 6 6 0 0.596851 0.749384 0.498793 7 1 0 0.197616 0.746833 1.507867 8 1 0 1.162745 1.664973 0.365137 9 6 0 -0.596851 0.749384 -0.498793 10 1 0 -1.162745 1.664973 -0.365137 11 1 0 -0.197616 0.746833 -1.507867 12 6 0 -1.509003 -0.437816 -0.304615 13 1 0 -1.110505 -1.392615 -0.598851 14 6 0 -2.723304 -0.368734 0.199167 15 1 0 -3.332810 -1.242466 0.330932 16 1 0 -3.160932 0.566274 0.498110 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830076 1.6599392 1.5562115 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 216.5022280060 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4722833. 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) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000029342 0.000029467 0.000051029 2 1 0.000008251 0.000002117 -0.000016945 3 1 0.000006815 0.000000040 0.000007749 4 6 -0.000123287 -0.000049034 0.000008465 5 1 -0.000023770 0.000079698 -0.000007668 6 6 0.000081391 0.000141458 -0.000119110 7 1 -0.000005923 -0.000013533 -0.000008764 8 1 0.000050228 0.000000639 0.000019875 9 6 0.000059525 -0.000191863 0.000021632 10 1 -0.000005097 -0.000016782 -0.000051095 11 1 0.000012123 0.000011316 0.000004476 12 6 -0.000015656 0.000098732 0.000087651 13 1 -0.000034710 -0.000058779 0.000048121 14 6 -0.000049882 -0.000022120 -0.000036822 15 1 -0.000005022 -0.000000683 -0.000008988 16 1 0.000015671 -0.000010673 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191863 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 RMS 0.000051005 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49506417D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771716 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R2 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R3 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R4 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R5 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R8 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R9 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R10 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R11 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R12 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R13 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R14 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R15 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 A1 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A2 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A3 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A4 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A5 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A6 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A7 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A8 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A12 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A13 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A14 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A15 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A16 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A17 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A18 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A19 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A20 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A23 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D2 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D3 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D4 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D5 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D6 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D7 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D8 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D9 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D10 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D11 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D12 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D13 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D14 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D15 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D16 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D17 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D18 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D19 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D20 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D21 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D22 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D23 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D24 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D25 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D26 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D27 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D28 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D29 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.026127 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.909634 2.491407 -0.277993 2 1 0 -4.493313 2.015734 -1.147221 3 1 0 -5.950478 2.309196 -0.089054 4 6 0 -4.182257 3.251395 0.513386 5 1 0 -4.635590 3.703515 1.377777 6 6 0 -2.720703 3.559972 0.293548 7 1 0 -2.163093 3.373050 1.205582 8 1 0 -2.326193 2.908716 -0.478865 9 6 0 -2.484374 5.038013 -0.129075 10 1 0 -1.432509 5.171912 -0.357209 11 1 0 -3.050001 5.227803 -1.035563 12 6 0 -2.894311 6.016008 0.945712 13 1 0 -3.951121 6.104054 1.125979 14 6 0 -2.052509 6.735067 1.657937 15 1 0 -2.389051 7.409958 2.421819 16 1 0 -0.990112 6.681814 1.504244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073431 1.824601 0.000000 4 C 1.316412 2.093139 2.092194 0.000000 5 H 2.070237 3.040471 2.413431 1.075684 0.000000 6 C 2.501981 2.757287 3.484576 1.509864 2.205209 7 H 3.243729 3.578814 4.141515 2.137980 2.500420 8 H 2.624627 2.437319 3.694160 2.132361 3.067921 9 C 3.519839 3.769168 4.411567 2.547070 2.946051 10 H 4.391103 4.467002 5.355287 3.465175 3.927607 11 H 3.394114 3.523209 4.222193 2.754530 3.265235 12 C 4.240495 4.789506 4.914402 3.080389 2.926834 13 H 3.992631 4.709116 4.458103 2.926834 2.508881 14 C 5.469885 6.008206 6.150973 4.240495 3.992631 15 H 6.150973 6.801736 6.708652 4.914402 4.458103 16 H 6.008206 6.408977 6.801736 4.789506 4.709116 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.163627 2.492383 2.436294 1.084617 0.000000 11 H 2.157923 3.041290 2.492383 1.085207 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 4.411567 4.222193 5.355287 3.484576 3.694160 16 H 3.769168 3.523209 4.467002 2.757287 2.437319 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 H 2.500420 1.075684 0.000000 14 C 3.243729 1.316412 2.070237 0.000000 15 H 4.141515 2.092194 2.413431 1.073431 0.000000 16 H 3.578814 2.093139 3.040471 1.074777 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262877 2.722280 0.366054 2 1 0 0.562883 3.154665 -0.571062 3 1 0 0.412311 3.328889 1.238950 4 6 0 -0.262877 1.517595 0.438568 5 1 0 -0.556758 1.124118 1.395598 6 6 0 -0.482956 0.609525 -0.747460 7 1 0 -1.502106 0.236724 -0.742379 8 1 0 -0.336848 1.170648 -1.664078 9 6 0 0.482956 -0.609525 -0.747460 10 1 0 0.336848 -1.170648 -1.664078 11 1 0 1.502106 -0.236724 -0.742379 12 6 0 0.262877 -1.517595 0.438568 13 1 0 0.556758 -1.124118 1.395598 14 6 0 -0.262877 -2.722280 0.366054 15 1 0 -0.412311 -3.328889 1.238950 16 1 0 -0.562883 -3.154665 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066956 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.506000 0.506000 0.493927 -0.493927 Ang= 119.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 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 0.000010282 -0.000033766 0.000014927 2 1 -0.000004494 0.000009036 -0.000008133 3 1 -0.000001837 0.000003533 -0.000003640 4 6 -0.000014554 0.000029815 -0.000039826 5 1 0.000018334 -0.000006379 0.000008998 6 6 0.000016715 0.000034971 0.000038268 7 1 0.000008609 -0.000015318 0.000007660 8 1 -0.000014286 -0.000002802 -0.000000992 9 6 -0.000044436 -0.000025055 -0.000019092 10 1 -0.000001397 0.000008411 0.000011841 11 1 0.000002334 0.000011404 -0.000015229 12 6 0.000017457 -0.000030853 0.000037818 13 1 -0.000000417 -0.000000030 -0.000021392 14 6 0.000004699 0.000028407 -0.000025291 15 1 0.000001111 -0.000003274 0.000004141 16 1 0.000001880 -0.000008101 0.000009942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044436 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86426853D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.04D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R4 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R5 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R8 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R9 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R10 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R11 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 A1 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A2 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A5 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A6 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A7 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A8 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A12 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A13 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A14 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A15 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A16 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A17 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A18 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A19 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A20 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D2 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D3 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D4 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D5 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D6 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D7 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D8 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D9 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D10 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D11 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D12 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D13 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D14 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D15 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D16 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D17 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D18 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D19 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D20 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D21 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D22 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D23 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D24 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D25 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D26 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D27 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D28 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D29 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8481 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8674 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5293 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4248 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0435 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8658 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4551 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3874 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9502 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7737 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7737 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2989 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9502 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4551 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8658 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4248 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8481 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5451 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.036 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2134 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2055 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8974 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5273 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6654 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0355 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -69.9908 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9616 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.8803 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6743 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4838 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4349 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8803 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.5975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4838 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9616 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -69.9908 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0355 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5273 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6654 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.8974 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2055 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.036 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2134 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.909634 2.491407 -0.277993 2 1 0 -4.493313 2.015734 -1.147221 3 1 0 -5.950478 2.309196 -0.089054 4 6 0 -4.182257 3.251395 0.513386 5 1 0 -4.635590 3.703515 1.377777 6 6 0 -2.720703 3.559972 0.293548 7 1 0 -2.163093 3.373050 1.205582 8 1 0 -2.326193 2.908716 -0.478865 9 6 0 -2.484374 5.038013 -0.129075 10 1 0 -1.432509 5.171912 -0.357209 11 1 0 -3.050001 5.227803 -1.035563 12 6 0 -2.894311 6.016008 0.945712 13 1 0 -3.951121 6.104054 1.125979 14 6 0 -2.052509 6.735067 1.657937 15 1 0 -2.389051 7.409958 2.421819 16 1 0 -0.990112 6.681814 1.504244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073431 1.824601 0.000000 4 C 1.316412 2.093139 2.092194 0.000000 5 H 2.070237 3.040471 2.413431 1.075684 0.000000 6 C 2.501981 2.757287 3.484576 1.509864 2.205209 7 H 3.243729 3.578814 4.141515 2.137980 2.500420 8 H 2.624627 2.437319 3.694160 2.132361 3.067921 9 C 3.519839 3.769168 4.411567 2.547070 2.946051 10 H 4.391103 4.467002 5.355287 3.465175 3.927607 11 H 3.394114 3.523209 4.222193 2.754530 3.265235 12 C 4.240495 4.789506 4.914402 3.080389 2.926834 13 H 3.992631 4.709116 4.458103 2.926834 2.508881 14 C 5.469885 6.008206 6.150973 4.240495 3.992631 15 H 6.150973 6.801736 6.708652 4.914402 4.458103 16 H 6.008206 6.408977 6.801736 4.789506 4.709116 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.163627 2.492383 2.436294 1.084617 0.000000 11 H 2.157923 3.041290 2.492383 1.085207 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 4.411567 4.222193 5.355287 3.484576 3.694160 16 H 3.769168 3.523209 4.467002 2.757287 2.437319 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 H 2.500420 1.075684 0.000000 14 C 3.243729 1.316412 2.070237 0.000000 15 H 4.141515 2.092194 2.413431 1.073431 0.000000 16 H 3.578814 2.093139 3.040471 1.074777 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385724 2.707606 0.366054 2 1 0 -0.196002 3.198489 -0.571062 3 1 0 -0.383374 3.332346 1.238950 4 6 0 -0.612935 1.412979 0.438568 5 1 0 -0.805868 0.961352 1.395598 6 6 0 -0.612935 0.478621 -0.747460 7 1 0 -1.515602 -0.123742 -0.742379 8 1 0 -0.603104 1.058370 -1.664078 9 6 0 0.612935 -0.478621 -0.747460 10 1 0 0.603104 -1.058370 -1.664078 11 1 0 1.515602 0.123742 -0.742379 12 6 0 0.612935 -1.412979 0.438568 13 1 0 0.805868 -0.961352 1.395598 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.383374 -3.332346 1.238950 16 1 0 0.196002 -3.198489 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.399740 0.396487 0.541304 -0.041790 -0.081029 2 H 0.399740 0.469885 -0.021691 -0.054866 0.002280 -0.001877 3 H 0.396487 -0.021691 0.466163 -0.051311 -0.001997 0.002588 4 C 0.541304 -0.054866 -0.051311 5.292893 0.398319 0.269589 5 H -0.041790 0.002280 -0.001997 0.398319 0.454064 -0.038307 6 C -0.081029 -0.001877 0.002588 0.269589 -0.038307 5.452898 7 H 0.001476 0.000056 -0.000060 -0.046037 -0.000701 0.382209 8 H 0.001131 0.002309 0.000060 -0.050720 0.002158 0.391622 9 C 0.000612 0.000052 -0.000067 -0.089710 -0.000602 0.249710 10 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039380 11 H 0.001360 0.000085 -0.000012 -0.000136 0.000242 -0.048045 12 C 0.000114 0.000000 0.000002 0.000248 0.001725 -0.089710 13 H 0.000110 0.000000 -0.000002 0.001725 0.000279 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000612 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001476 0.001131 0.000612 -0.000035 0.001360 0.000114 2 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 3 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.046037 -0.050720 -0.089710 0.003775 -0.000136 0.000248 5 H -0.000701 0.002158 -0.000602 -0.000032 0.000242 0.001725 6 C 0.382209 0.391622 0.249710 -0.039380 -0.048045 -0.089710 7 H 0.503058 -0.022052 -0.048045 -0.000589 0.003404 -0.000136 8 H -0.022052 0.496368 -0.039380 -0.002240 -0.000589 0.003775 9 C -0.048045 -0.039380 5.452898 0.391622 0.382209 0.269589 10 H -0.000589 -0.002240 0.391622 0.496368 -0.022052 -0.050720 11 H 0.003404 -0.000589 0.382209 -0.022052 0.503058 -0.046037 12 C -0.000136 0.003775 0.269589 -0.050720 -0.046037 5.292893 13 H 0.000242 -0.000032 -0.038307 0.002158 -0.000701 0.398319 14 C 0.001360 -0.000035 -0.081029 0.001131 0.001476 0.541304 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051311 16 H 0.000085 -0.000002 -0.001877 0.002309 0.000056 -0.054866 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001725 0.000114 0.000002 0.000000 5 H 0.000279 0.000110 -0.000002 0.000000 6 C -0.000602 0.000612 -0.000067 0.000052 7 H 0.000242 0.001360 -0.000012 0.000085 8 H -0.000032 -0.000035 0.000001 -0.000002 9 C -0.038307 -0.081029 0.002588 -0.001877 10 H 0.002158 0.001131 0.000060 0.002309 11 H -0.000701 0.001476 -0.000060 0.000056 12 C 0.398319 0.541304 -0.051311 -0.054866 13 H 0.454064 -0.041790 -0.001997 0.002280 14 C -0.041790 5.196566 0.396487 0.399740 15 H -0.001997 0.396487 0.466163 -0.021691 16 H 0.002280 0.399740 -0.021691 0.469885 Mulliken charges: 1 1 C -0.416044 2 H 0.204029 3 H 0.209840 4 C -0.215188 5 H 0.224255 6 C -0.450262 7 H 0.225743 8 H 0.217626 9 C -0.450262 10 H 0.217626 11 H 0.225743 12 C -0.215188 13 H 0.224255 14 C -0.416044 15 H 0.209840 16 H 0.204029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002175 4 C 0.009067 6 C -0.006892 9 C -0.006892 12 C 0.009067 14 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7874 YY= -72.5781 ZZ= -36.5637 XY= -173.1658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.1890 YY= -33.6017 ZZ= 2.4127 XY= -173.1658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4776 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.2899 XYZ= -70.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7442 YYYY= -960.4069 ZZZZ= -147.2624 XXXY= -42.5261 XXXZ= 0.0000 YYYX= -1278.2425 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -136.8027 XXZZ= -22.0554 YYZZ= -177.0344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -72.5508 N-N= 2.164644066956D+02 E-N=-9.711157291989D+02 KE= 2.312814771703D+02 Symmetry A KE= 1.167039137682D+02 Symmetry B KE= 1.145775634021D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|ETZ13|18-Jan-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-4.909634448,2.4914066319,-0.2779932727|H,-4.4933127 345,2.0157335963,-1.1472209418|H,-5.9504777244,2.3091959651,-0.0890538 916|C,-4.1822570684,3.2513948308,0.513386033|H,-4.6355901867,3.7035151 165,1.3777769129|C,-2.720703386,3.5599720672,0.2935480027|H,-2.1630934 519,3.3730501299,1.2055822023|H,-2.3261932853,2.9087159326,-0.47886489 82|C,-2.484374003,5.0380130914,-0.1290750099|H,-1.4325087161,5.1719121 655,-0.3572085631|H,-3.0500008413,5.227802612,-1.0355634258|C,-2.89431 08079,6.0160077042,0.945711569|H,-3.9511205503,6.1040536009,1.12597901 05|C,-2.0525092229,6.7350672679,1.6579366428|H,-2.3890510081,7.4099577 002,2.4218188812|H,-0.9901119483,6.6818141924,1.504243808||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=6.993e-009|RMSF=1.866e-00 5|Dipole=0.0397562,-0.0142205,-0.0275018|Quadrupole=-41.1236565,117.08 90179,-75.9653613,12.6424563,-68.5779291,-41.3404714|PG=C02 [X(C6H10)] ||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:27:25 2016.