Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 71112. 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 27-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tu torial\gauche maybe.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 1.8222 -1.09797 0.84454 H 1.71545 -1.1583 -0.21842 H 2.63977 -1.71377 1.15641 C 0.52626 -1.58495 1.51907 H 0.33665 -2.59944 1.23665 H 0.63302 -1.52462 2.58202 C -0.65043 -0.69865 1.0702 H -1.44763 -1.12174 0.49542 C 2.0951 0.36214 1.251 H 1.28853 0.98378 1.57948 C -0.67969 0.61531 1.40069 H -1.03345 1.33991 0.69734 H -0.3479 0.92922 2.3683 C 3.3533 0.8624 1.19408 H 3.55721 1.74379 0.6227 H 4.14552 0.37431 1.72233 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 96.7742 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -83.2258 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -143.2258 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 36.7742 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -23.2258 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 156.7742 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 115.4 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -64.6 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -4.6 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 175.4 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -124.6 estimate D2E/DX2 ! ! D21 D(6,4,7,11) 55.4 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 141.04 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -38.96 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -38.96 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 141.04 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 124.27 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -55.73 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -55.73 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 124.27 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 1.822201 -1.097969 0.844536 2 1 0 1.715447 -1.158296 -0.218415 3 1 0 2.639770 -1.713774 1.156408 4 6 0 0.526262 -1.584951 1.519065 5 1 0 0.336652 -2.599442 1.236653 6 1 0 0.633016 -1.524623 2.582016 7 6 0 -0.650427 -0.698652 1.070203 8 1 0 -1.447625 -1.121736 0.495421 9 6 0 2.095098 0.362139 1.250998 10 1 0 1.288526 0.983784 1.579477 11 6 0 -0.679692 0.615308 1.400690 12 1 0 -1.033453 1.339909 0.697336 13 1 0 -0.347900 0.929222 2.368301 14 6 0 3.353299 0.862397 1.194080 15 1 0 3.557207 1.743786 0.622699 16 1 0 4.145524 0.374313 1.722334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514810 2.732978 3.444314 1.540000 2.148263 8 H 3.288497 3.242827 4.182608 2.271265 2.432423 9 C 1.540000 2.148263 2.148263 2.514810 3.444314 10 H 2.271265 2.828990 3.046584 2.680130 3.723318 11 C 3.082871 3.391735 4.062404 2.511867 3.375571 12 H 3.757616 3.825713 4.798781 3.415078 4.205536 13 H 3.337769 3.912318 4.168967 2.793998 3.768383 14 C 2.511867 2.959882 2.673425 3.753301 4.591982 15 H 3.336919 3.538592 3.616802 4.590271 5.441740 16 H 2.887209 3.467084 2.635844 4.120569 4.856605 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.974098 1.070000 0.000000 9 C 2.732977 2.948876 3.914546 0.000000 10 H 2.779728 2.617152 3.618690 1.070000 0.000000 11 C 2.774534 1.355200 2.103938 2.790334 2.010379 12 H 3.812438 2.107479 2.504398 3.324215 2.509299 13 H 2.651269 2.103938 2.987224 2.745576 1.817446 14 C 3.876103 4.299074 5.241544 1.355200 2.103938 15 H 4.803364 4.885687 5.768515 2.107479 2.576808 16 H 4.084449 4.957587 5.918344 2.103938 2.924774 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 4.045832 4.440536 3.883572 0.000000 15 H 4.453094 4.608996 4.354365 1.070000 0.000000 16 H 4.841926 5.367010 4.573408 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479433 -1.023873 -0.303012 2 1 0 0.389127 -1.110253 -1.365689 3 1 0 1.086486 -1.822415 0.069436 4 6 0 -0.918423 -1.099349 0.338783 5 1 0 -1.372914 -2.036714 0.094475 6 1 0 -0.828118 -1.012968 1.401460 7 6 0 -1.792126 0.049954 -0.197264 8 1 0 -2.659191 -0.168828 -0.784829 9 6 0 1.133560 0.325231 0.048608 10 1 0 0.521267 1.161147 0.315519 11 6 0 -1.466579 1.337486 0.072638 12 1 0 -1.587342 2.092009 -0.676369 13 1 0 -1.087480 1.600439 1.038060 14 6 0 2.482024 0.457353 0.021139 15 1 0 2.936738 1.216625 -0.580228 16 1 0 3.094094 -0.199857 0.602814 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1660978 2.4080976 1.8576356 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 221.9877624351 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= 9.82D-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=4723345. 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) = -231.563823911 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0012 ********************************************************************** 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 -- -11.17621 -11.16816 -11.16797 -11.16424 -11.16289 Alpha occ. eigenvalues -- -11.15013 -1.09903 -1.03108 -0.97339 -0.86385 Alpha occ. eigenvalues -- -0.76481 -0.75079 -0.64498 -0.63765 -0.59318 Alpha occ. eigenvalues -- -0.58229 -0.56689 -0.54386 -0.50778 -0.48402 Alpha occ. eigenvalues -- -0.47458 -0.33173 -0.28069 Alpha virt. eigenvalues -- 0.13024 0.14687 0.28362 0.30585 0.31477 Alpha virt. eigenvalues -- 0.33018 0.34665 0.35995 0.37287 0.38600 Alpha virt. eigenvalues -- 0.39360 0.40561 0.45667 0.48308 0.51633 Alpha virt. eigenvalues -- 0.55493 0.57741 0.86573 0.93620 0.95356 Alpha virt. eigenvalues -- 0.98162 1.00758 1.01660 1.02538 1.05462 Alpha virt. eigenvalues -- 1.06170 1.09001 1.09671 1.12833 1.15286 Alpha virt. eigenvalues -- 1.19521 1.22908 1.25029 1.32980 1.34120 Alpha virt. eigenvalues -- 1.35205 1.37552 1.38600 1.41505 1.43140 Alpha virt. eigenvalues -- 1.45555 1.46334 1.48856 1.58150 1.68878 Alpha virt. eigenvalues -- 1.74204 1.85588 2.01640 2.08385 2.33502 Alpha virt. eigenvalues -- 2.51877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478523 0.396157 0.377964 0.228280 -0.043631 -0.043910 2 H 0.396157 0.481292 -0.023100 -0.053563 -0.000124 0.003231 3 H 0.377964 -0.023100 0.487485 -0.033467 -0.002115 -0.001370 4 C 0.228280 -0.053563 -0.033467 5.515531 0.381883 0.378861 5 H -0.043631 -0.000124 -0.002115 0.381883 0.500445 -0.017571 6 H -0.043910 0.003231 -0.001370 0.378861 -0.017571 0.495712 7 C -0.090856 0.001647 0.003709 0.265647 -0.039762 -0.048480 8 H 0.000555 0.000225 -0.000007 -0.035415 -0.001333 0.002019 9 C 0.272320 -0.044314 -0.048033 -0.084343 0.003886 -0.001947 10 H -0.041015 -0.000116 0.002271 -0.000150 -0.000068 0.000132 11 C -0.004188 0.001473 0.000129 -0.099532 0.003499 0.003608 12 H 0.000063 -0.000031 0.000001 0.003392 -0.000069 -0.000060 13 H 0.000864 0.000058 -0.000019 -0.002037 0.000061 0.001952 14 C -0.094794 -0.006153 0.007211 0.004277 -0.000080 0.000068 15 H 0.004256 0.000063 -0.000080 -0.000118 0.000001 0.000001 16 H -0.003462 -0.000153 0.002032 0.000185 -0.000004 -0.000025 7 8 9 10 11 12 1 C -0.090856 0.000555 0.272320 -0.041015 -0.004188 0.000063 2 H 0.001647 0.000225 -0.044314 -0.000116 0.001473 -0.000031 3 H 0.003709 -0.000007 -0.048033 0.002271 0.000129 0.000001 4 C 0.265647 -0.035415 -0.084343 -0.000150 -0.099532 0.003392 5 H -0.039762 -0.001333 0.003886 -0.000068 0.003499 -0.000069 6 H -0.048480 0.002019 -0.001947 0.000132 0.003608 -0.000060 7 C 5.351830 0.399582 -0.011681 -0.002941 0.511888 -0.051307 8 H 0.399582 0.448837 -0.000107 0.000098 -0.044623 -0.002416 9 C -0.011681 -0.000107 5.418492 0.385302 -0.033738 0.001525 10 H -0.002941 0.000098 0.385302 0.445751 -0.005595 -0.000431 11 C 0.511888 -0.044623 -0.033738 -0.005595 5.334306 0.384515 12 H -0.051307 -0.002416 0.001525 -0.000431 0.384515 0.466599 13 H -0.062458 0.002502 -0.010377 -0.005337 0.400989 -0.022177 14 C 0.000284 0.000001 0.509547 -0.045350 0.000487 -0.000034 15 H 0.000014 0.000000 -0.060419 -0.002311 0.000031 -0.000001 16 H -0.000014 0.000000 -0.067069 0.003355 -0.000023 0.000000 13 14 15 16 1 C 0.000864 -0.094794 0.004256 -0.003462 2 H 0.000058 -0.006153 0.000063 -0.000153 3 H -0.000019 0.007211 -0.000080 0.002032 4 C -0.002037 0.004277 -0.000118 0.000185 5 H 0.000061 -0.000080 0.000001 -0.000004 6 H 0.001952 0.000068 0.000001 -0.000025 7 C -0.062458 0.000284 0.000014 -0.000014 8 H 0.002502 0.000001 0.000000 0.000000 9 C -0.010377 0.509547 -0.060419 -0.067069 10 H -0.005337 -0.045350 -0.002311 0.003355 11 C 0.400989 0.000487 0.000031 -0.000023 12 H -0.022177 -0.000034 -0.000001 0.000000 13 H 0.478895 0.000396 0.000012 -0.000015 14 C 0.000396 5.309837 0.381631 0.385209 15 H 0.000012 0.381631 0.491222 -0.027419 16 H -0.000015 0.385209 -0.027419 0.499215 Mulliken charges: 1 1 C -0.437126 2 H 0.243407 3 H 0.227389 4 C -0.469431 5 H 0.214981 6 H 0.227778 7 C -0.227102 8 H 0.230081 9 C -0.229043 10 H 0.266404 11 C -0.453226 12 H 0.220430 13 H 0.216690 14 C -0.452537 15 H 0.213117 16 H 0.208187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033671 4 C -0.026672 7 C 0.002979 9 C 0.037361 11 C -0.016106 14 C -0.031233 Electronic spatial extent (au): = 696.4402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3406 Y= -0.3375 Z= -0.1099 Tot= 0.4919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8449 YY= -37.6060 ZZ= -39.3825 XY= 0.2437 XZ= 1.2256 YZ= -0.3047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5671 YY= 1.6718 ZZ= -0.1047 XY= 0.2437 XZ= 1.2256 YZ= -0.3047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6727 YYY= 0.2166 ZZZ= 0.2728 XYY= -0.6860 XXY= -4.0945 XXZ= -4.3758 XZZ= -1.3032 YZZ= 0.1557 YYZ= -1.5765 XYZ= -2.0592 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -628.5402 YYYY= -255.3652 ZZZZ= -74.1471 XXXY= 11.8418 XXXZ= 15.8817 YYYX= -1.6622 YYYZ= -2.6700 ZZZX= -0.7636 ZZZY= 0.7710 XXYY= -151.5294 XXZZ= -118.7788 YYZZ= -54.2000 XXYZ= -9.5830 YYXZ= 0.9137 ZZXY= -1.8164 N-N= 2.219877624351D+02 E-N=-9.821596352596D+02 KE= 2.312968656936D+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 -0.014530514 0.018280857 0.052351118 2 1 0.001549375 0.005694299 -0.009532073 3 1 0.009869877 -0.007993355 -0.000284419 4 6 -0.028376658 -0.000482741 0.000656413 5 1 -0.002875097 -0.010966476 0.001195533 6 1 0.004704043 -0.002725340 0.011557315 7 6 0.008931074 0.028520335 0.020493467 8 1 0.012842983 0.001258433 -0.025979033 9 6 0.042590139 -0.005820305 -0.007667082 10 1 0.002395597 0.005805635 -0.042889239 11 6 -0.022386221 -0.042492519 -0.008691033 12 1 -0.024965059 0.004272192 0.011245842 13 1 0.016615572 0.008856768 -0.006037382 14 6 -0.023774849 -0.008655334 0.004058819 15 1 0.000573328 0.026590253 0.031439009 16 1 0.016836407 -0.020142702 -0.031917256 ------------------------------------------------------------------- Cartesian Forces: Max 0.052351118 RMS 0.019479520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091455318 RMS 0.022309014 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=-1.27694202D-01 EMin= 2.36824110D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.30133886 RMS(Int)= 0.01425652 Iteration 2 RMS(Cart)= 0.02836539 RMS(Int)= 0.00107846 Iteration 3 RMS(Cart)= 0.00048976 RMS(Int)= 0.00105914 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00105914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00899 0.00000 0.01195 0.01195 2.03396 R2 2.02201 0.01206 0.00000 0.01603 0.01603 2.03803 R3 2.91018 0.03618 0.00000 0.05823 0.05823 2.96840 R4 2.91018 -0.00766 0.00000 -0.01233 -0.01233 2.89785 R5 2.02201 0.01059 0.00000 0.01408 0.01408 2.03608 R6 2.02201 0.01180 0.00000 0.01568 0.01568 2.03769 R7 2.91018 0.00970 0.00000 0.01561 0.01561 2.92579 R8 2.02201 0.00389 0.00000 0.00517 0.00517 2.02718 R9 2.56096 -0.02866 0.00000 -0.02855 -0.02855 2.53241 R10 2.02201 -0.01160 0.00000 -0.01542 -0.01542 2.00659 R11 2.56096 -0.00687 0.00000 -0.00685 -0.00685 2.55411 R12 2.02201 0.00375 0.00000 0.00499 0.00499 2.02700 R13 2.02201 0.00229 0.00000 0.00304 0.00304 2.02505 R14 2.02201 0.00522 0.00000 0.00694 0.00694 2.02895 R15 2.02201 0.00590 0.00000 0.00784 0.00784 2.02984 A1 1.91063 0.01117 0.00000 0.00244 -0.00071 1.90993 A2 1.91063 -0.01917 0.00000 -0.02607 -0.02696 1.88367 A3 1.91063 -0.02730 0.00000 -0.04679 -0.04925 1.86138 A4 1.91063 -0.02549 0.00000 -0.04817 -0.04677 1.86386 A5 1.91063 -0.03067 0.00000 -0.06197 -0.06164 1.84899 A6 1.91063 0.09146 0.00000 0.18056 0.18083 2.09147 A7 1.91063 -0.02585 0.00000 -0.06167 -0.05955 1.85108 A8 1.91063 -0.01078 0.00000 -0.00479 -0.00829 1.90234 A9 1.91063 0.06736 0.00000 0.13380 0.13311 2.04374 A10 1.91063 0.00698 0.00000 -0.00306 -0.00438 1.90625 A11 1.91063 -0.02632 0.00000 -0.06178 -0.05931 1.85132 A12 1.91063 -0.01139 0.00000 -0.00249 -0.00603 1.90461 A13 2.09241 -0.02895 0.00000 -0.05694 -0.05710 2.03532 A14 2.09836 0.04985 0.00000 0.09526 0.09510 2.19346 A15 2.09241 -0.02089 0.00000 -0.03833 -0.03849 2.05392 A16 2.09241 -0.00075 0.00000 -0.00126 -0.00126 2.09115 A17 2.09836 0.00241 0.00000 0.00462 0.00461 2.10297 A18 2.09241 -0.00166 0.00000 -0.00335 -0.00336 2.08906 A19 2.09836 0.00427 0.00000 0.00986 0.00973 2.10809 A20 2.09241 0.00441 0.00000 0.01019 0.01006 2.10248 A21 2.09241 -0.00868 0.00000 -0.02005 -0.02018 2.07223 A22 2.09836 0.00485 0.00000 0.01121 0.01121 2.10956 A23 2.09241 0.00527 0.00000 0.01217 0.01217 2.10458 A24 2.09241 -0.01012 0.00000 -0.02337 -0.02337 2.06904 D1 1.04720 -0.00131 0.00000 0.00072 -0.00025 1.04694 D2 -3.14159 -0.01519 0.00000 -0.04373 -0.04429 3.09730 D3 -1.04720 0.00551 0.00000 0.03223 0.03301 -1.01418 D4 -1.04720 0.01235 0.00000 0.04320 0.04216 -1.00504 D5 1.04720 -0.00153 0.00000 -0.00125 -0.00187 1.04532 D6 3.14159 0.01917 0.00000 0.07471 0.07543 -3.06616 D7 3.14159 0.00952 0.00000 0.03803 0.03787 -3.10372 D8 -1.04720 -0.00435 0.00000 -0.00642 -0.00617 -1.05336 D9 1.04720 0.01634 0.00000 0.06953 0.07114 1.11834 D10 1.68903 0.01136 0.00000 0.03174 0.03045 1.71948 D11 -1.45256 0.01073 0.00000 0.02872 0.02743 -1.42514 D12 -2.49976 -0.01045 0.00000 -0.03188 -0.03028 -2.53004 D13 0.64183 -0.01109 0.00000 -0.03490 -0.03330 0.60853 D14 -0.40537 -0.00445 0.00000 -0.01825 -0.01856 -0.42393 D15 2.73623 -0.00508 0.00000 -0.02127 -0.02159 2.71464 D16 2.01411 -0.01506 0.00000 -0.06659 -0.06785 1.94626 D17 -1.12748 -0.02232 0.00000 -0.10109 -0.10222 -1.22970 D18 -0.08028 -0.00854 0.00000 -0.03515 -0.03445 -0.11473 D19 3.06131 -0.01580 0.00000 -0.06966 -0.06882 2.99249 D20 -2.17468 0.00601 0.00000 0.00795 0.00831 -2.16637 D21 0.96691 -0.00126 0.00000 -0.02655 -0.02606 0.94085 D22 2.46161 0.02695 0.00000 0.11756 0.11766 2.57927 D23 -0.67998 0.01988 0.00000 0.08715 0.08725 -0.59273 D24 -0.67998 0.01969 0.00000 0.08306 0.08296 -0.59702 D25 2.46161 0.01262 0.00000 0.05265 0.05255 2.51416 D26 2.16892 0.03541 0.00000 0.15243 0.15243 2.32135 D27 -0.97267 0.03555 0.00000 0.15302 0.15302 -0.81965 D28 -0.97267 0.03477 0.00000 0.14941 0.14941 -0.82326 D29 2.16892 0.03491 0.00000 0.15000 0.15000 2.31892 Item Value Threshold Converged? Maximum Force 0.091455 0.000450 NO RMS Force 0.022309 0.000300 NO Maximum Displacement 1.238349 0.001800 NO RMS Displacement 0.314660 0.001200 NO Predicted change in Energy=-7.285666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860808 -0.956851 0.896767 2 1 0 1.784369 -1.016572 -0.175178 3 1 0 2.630087 -1.630455 1.239680 4 6 0 0.506192 -1.466565 1.507223 5 1 0 0.390854 -2.483162 1.169399 6 1 0 0.580051 -1.456193 2.582938 7 6 0 -0.783497 -0.724005 1.080117 8 1 0 -1.471698 -1.270904 0.465266 9 6 0 2.361296 0.455333 1.223558 10 1 0 1.669422 1.206558 1.514213 11 6 0 -1.125334 0.520122 1.442254 12 1 0 -1.688759 1.149161 0.780875 13 1 0 -0.863620 0.895133 2.411389 14 6 0 3.677983 0.750906 1.147873 15 1 0 4.015359 1.638842 0.647352 16 1 0 4.410392 0.100067 1.588073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076325 0.000000 3 H 1.078481 1.758953 0.000000 4 C 1.570812 2.160256 2.146944 0.000000 5 H 2.136520 2.429127 2.397126 1.077449 0.000000 6 H 2.175512 3.041521 2.457103 1.078297 1.757427 7 C 2.660862 2.873203 3.535487 1.548262 2.117004 8 H 3.374969 3.328186 4.189705 2.244105 2.331196 9 C 1.533474 2.110879 2.103097 2.686181 3.538407 10 H 2.257921 2.794559 3.007804 2.915260 3.920161 11 C 3.375804 3.666591 4.332344 2.571581 3.375351 12 H 4.128939 4.203219 5.156471 3.491047 4.203511 13 H 3.625801 4.166148 4.467380 2.876025 3.811708 14 C 2.506315 2.908645 2.603343 3.886717 4.611385 15 H 3.382591 3.564421 3.599741 4.764157 5.513664 16 H 2.845235 3.354391 2.507104 4.207571 4.796358 6 7 8 9 10 6 H 0.000000 7 C 2.157275 0.000000 8 H 2.954410 1.072735 0.000000 9 C 2.945280 3.361716 4.271620 0.000000 10 H 3.069062 3.151559 4.135788 1.061842 0.000000 11 C 2.848741 1.340092 2.069359 3.494083 2.878721 12 H 3.896511 2.101854 2.450191 4.132833 3.437798 13 H 2.764480 2.097692 2.974705 3.464743 2.705219 14 C 4.065449 4.699442 5.574305 1.351575 2.091922 15 H 5.012692 5.366503 6.213500 2.113915 2.538059 16 H 4.252436 5.283332 6.143227 2.111370 2.956805 11 12 13 14 15 11 C 0.000000 12 H 1.072641 0.000000 13 H 1.071611 1.844982 0.000000 14 C 4.817860 5.393997 4.716294 0.000000 15 H 5.320727 5.726655 5.241123 1.073674 0.000000 16 H 5.553556 6.241138 5.396776 1.074147 1.846304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629403 -0.856060 -0.246909 2 1 0 0.586183 -0.962165 -1.317120 3 1 0 1.243775 -1.639956 0.166824 4 6 0 -0.820326 -1.069263 0.319025 5 1 0 -1.111260 -2.064478 0.026105 6 1 0 -0.789076 -1.010868 1.395286 7 6 0 -1.929026 -0.125906 -0.208207 8 1 0 -2.682606 -0.569929 -0.829272 9 6 0 1.373177 0.455010 0.034941 10 1 0 0.823938 1.337148 0.253292 11 6 0 -2.044881 1.178818 0.074851 12 1 0 -2.452849 1.862423 -0.644041 13 1 0 -1.756387 1.553858 1.036343 14 6 0 2.723920 0.495999 0.011058 15 1 0 3.242184 1.275492 -0.514841 16 1 0 3.302491 -0.253116 0.518870 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9580762 1.8656096 1.5533768 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 214.0997424805 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= 1.08D-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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 0.003886 0.002152 -0.043735 Ang= 5.04 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=4722771. 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) = -231.605653737 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0022 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 -0.010993886 0.007673534 0.032692422 2 1 0.002252193 0.000920957 -0.005131296 3 1 0.003343406 -0.009241017 -0.004729994 4 6 -0.018019966 0.005849461 0.008736747 5 1 0.001876254 -0.006809259 0.004266552 6 1 0.003213256 -0.002504094 0.005812944 7 6 0.009741780 0.016734126 0.006597844 8 1 0.012657761 0.004337969 -0.024424341 9 6 0.021997590 -0.010453813 0.001406064 10 1 -0.015370540 0.013271103 -0.031287449 11 6 0.006779466 -0.024389712 -0.001748715 12 1 -0.021066036 -0.005363112 0.011109855 13 1 0.020398071 0.014364292 -0.007139857 14 6 -0.025650702 -0.005805805 0.004251262 15 1 0.002166958 0.016943235 0.028867047 16 1 0.006674395 -0.015527864 -0.029279084 ------------------------------------------------------------------- Cartesian Forces: Max 0.032692422 RMS 0.014451749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029450218 RMS 0.010932824 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.18D-02 DEPred=-7.29D-02 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 5.0454D-01 1.5112D+00 Trust test= 5.74D-01 RLast= 5.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00253 0.01213 0.01238 Eigenvalues --- 0.02355 0.02681 0.02683 0.02731 0.03359 Eigenvalues --- 0.04003 0.05268 0.05480 0.09824 0.10293 Eigenvalues --- 0.13197 0.13405 0.15827 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21881 0.22010 Eigenvalues --- 0.22112 0.27672 0.28351 0.28519 0.36761 Eigenvalues --- 0.36903 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52120 Eigenvalues --- 0.53434 0.63084 RFO step: Lambda=-2.20537089D-01 EMin= 2.36644447D-03 Quartic linear search produced a step of 1.61134. Iteration 1 RMS(Cart)= 0.24175267 RMS(Int)= 0.09607398 Iteration 2 RMS(Cart)= 0.07824042 RMS(Int)= 0.03840807 Iteration 3 RMS(Cart)= 0.04542345 RMS(Int)= 0.00421745 Iteration 4 RMS(Cart)= 0.00321032 RMS(Int)= 0.00288153 Iteration 5 RMS(Cart)= 0.00001276 RMS(Int)= 0.00288151 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00288151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 0.00490 0.01926 0.00580 0.02506 2.05902 R2 2.03803 0.00665 0.02582 0.00805 0.03388 2.07191 R3 2.96840 -0.01291 0.09382 -0.08890 0.00493 2.97333 R4 2.89785 -0.01032 -0.01987 -0.03110 -0.05097 2.84688 R5 2.03608 0.00489 0.02268 0.00395 0.02663 2.06272 R6 2.03769 0.00600 0.02526 0.00620 0.03147 2.06915 R7 2.92579 -0.01672 0.02516 -0.07453 -0.04938 2.87641 R8 2.02718 0.00367 0.00833 0.00756 0.01589 2.04307 R9 2.53241 -0.01525 -0.04600 -0.00820 -0.05420 2.47821 R10 2.00659 0.01084 -0.02484 0.04849 0.02365 2.03024 R11 2.55411 -0.01755 -0.01104 -0.03733 -0.04836 2.50574 R12 2.02700 0.00107 0.00804 -0.00076 0.00728 2.03428 R13 2.02505 0.00355 0.00491 0.00899 0.01390 2.03895 R14 2.02895 0.00124 0.01119 -0.00188 0.00931 2.03826 R15 2.02984 0.00196 0.01263 -0.00028 0.01235 2.04219 A1 1.90993 -0.00418 -0.00114 -0.05197 -0.05963 1.85029 A2 1.88367 0.00697 -0.04345 0.06098 0.01411 1.89778 A3 1.86138 0.00087 -0.07936 0.03209 -0.05556 1.80583 A4 1.86386 0.00136 -0.07537 0.02827 -0.04485 1.81901 A5 1.84899 0.00943 -0.09932 0.07474 -0.02399 1.82500 A6 2.09147 -0.01436 0.29138 -0.14494 0.14459 2.23605 A7 1.85108 0.00533 -0.09596 0.03012 -0.06124 1.78984 A8 1.90234 0.00540 -0.01336 0.04918 0.02504 1.92738 A9 2.04374 -0.02358 0.21448 -0.16280 0.04661 2.09035 A10 1.90625 -0.00512 -0.00706 -0.04748 -0.05585 1.85040 A11 1.85132 0.00911 -0.09557 0.05411 -0.03556 1.81576 A12 1.90461 0.00919 -0.00971 0.07656 0.05700 1.96161 A13 2.03532 -0.00211 -0.09200 0.01416 -0.07862 1.95670 A14 2.19346 -0.00497 0.15324 -0.07009 0.08232 2.27578 A15 2.05392 0.00710 -0.06202 0.05547 -0.00748 2.04644 A16 2.09115 -0.00789 -0.00203 -0.03772 -0.03977 2.05138 A17 2.10297 0.00435 0.00743 0.01677 0.02419 2.12716 A18 2.08906 0.00353 -0.00541 0.02094 0.01551 2.10457 A19 2.10809 0.00105 0.01568 0.00231 0.01738 2.12547 A20 2.10248 0.00467 0.01621 0.02061 0.03622 2.13870 A21 2.07223 -0.00568 -0.03252 -0.02312 -0.05625 2.01598 A22 2.10956 0.00267 0.01806 0.01031 0.02836 2.13792 A23 2.10458 0.00308 0.01961 0.01211 0.03171 2.13630 A24 2.06904 -0.00576 -0.03766 -0.02242 -0.06008 2.00896 D1 1.04694 0.00147 -0.00041 0.01954 0.01590 1.06284 D2 3.09730 0.00107 -0.07136 0.00488 -0.06886 3.02845 D3 -1.01418 0.00009 0.05320 0.02613 0.07988 -0.93430 D4 -1.00504 0.00210 0.06793 0.03440 0.10028 -0.90476 D5 1.04532 0.00169 -0.00302 0.01974 0.01552 1.06085 D6 -3.06616 0.00072 0.12154 0.04099 0.16426 -2.90191 D7 -3.10372 -0.00186 0.06102 0.00958 0.07124 -3.03248 D8 -1.05336 -0.00226 -0.00993 -0.00508 -0.01352 -1.06688 D9 1.11834 -0.00324 0.11463 0.01617 0.13522 1.25355 D10 1.71948 -0.00131 0.04907 -0.01081 0.03436 1.75384 D11 -1.42514 -0.00170 0.04420 -0.01628 0.02415 -1.40099 D12 -2.53004 -0.00119 -0.04879 -0.01960 -0.06527 -2.59531 D13 0.60853 -0.00159 -0.05366 -0.02507 -0.07548 0.53305 D14 -0.42393 -0.00115 -0.02991 -0.01681 -0.04613 -0.47006 D15 2.71464 -0.00155 -0.03478 -0.02227 -0.05634 2.65830 D16 1.94626 -0.00091 -0.10932 -0.05040 -0.16344 1.78282 D17 -1.22970 0.00021 -0.16471 -0.06535 -0.23267 -1.46238 D18 -0.11473 -0.00025 -0.05551 -0.03084 -0.08586 -0.20060 D19 2.99249 0.00087 -0.11089 -0.04579 -0.15509 2.83739 D20 -2.16637 -0.00383 0.01340 -0.04317 -0.02820 -2.19456 D21 0.94085 -0.00271 -0.04199 -0.05812 -0.09743 0.84343 D22 2.57927 0.02048 0.18959 0.22687 0.41719 2.99646 D23 -0.59273 0.02158 0.14059 0.21875 0.36012 -0.23260 D24 -0.59702 0.02145 0.13367 0.21101 0.34391 -0.25312 D25 2.51416 0.02254 0.08468 0.20290 0.28684 2.80100 D26 2.32135 0.02917 0.24562 0.31202 0.55773 2.87908 D27 -0.81965 0.02945 0.24657 0.31451 0.56117 -0.25848 D28 -0.82326 0.02875 0.24075 0.30646 0.54712 -0.27614 D29 2.31892 0.02903 0.24170 0.30895 0.55057 2.86949 Item Value Threshold Converged? Maximum Force 0.029450 0.000450 NO RMS Force 0.010933 0.000300 NO Maximum Displacement 1.128246 0.001800 NO RMS Displacement 0.298656 0.001200 NO Predicted change in Energy=-5.049782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857175 -0.810479 0.961610 2 1 0 1.812084 -0.888869 -0.124219 3 1 0 2.581495 -1.565415 1.289550 4 6 0 0.488077 -1.302262 1.561082 5 1 0 0.439245 -2.338621 1.221903 6 1 0 0.542370 -1.344207 2.653879 7 6 0 -0.815831 -0.690764 1.068356 8 1 0 -1.330977 -1.337526 0.371797 9 6 0 2.552776 0.506207 1.189704 10 1 0 1.941852 1.354023 1.439150 11 6 0 -1.429080 0.409928 1.431950 12 1 0 -2.285800 0.784345 0.898396 13 1 0 -1.162563 0.955164 2.324057 14 6 0 3.870567 0.626021 1.104264 15 1 0 4.361677 1.583365 1.028895 16 1 0 4.530838 -0.229495 1.101424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089588 0.000000 3 H 1.096408 1.745981 0.000000 4 C 1.573419 2.182688 2.127293 0.000000 5 H 2.100833 2.408010 2.278521 1.091543 0.000000 6 H 2.208473 3.088257 2.463404 1.094949 1.746439 7 C 2.677814 2.892649 3.515077 1.522132 2.077071 8 H 3.284810 3.213434 4.025126 2.173615 2.204213 9 C 1.506503 2.054570 2.074226 2.769741 3.544164 10 H 2.218171 2.737065 2.992431 3.030541 3.992573 11 C 3.536960 3.822784 4.472915 2.573667 3.330056 12 H 4.439787 4.542911 5.418942 3.533763 4.157336 13 H 3.754008 4.271187 4.630496 2.898744 3.824859 14 C 2.477424 2.835739 2.549202 3.920230 4.536179 15 H 3.465190 3.733903 3.626541 4.859510 5.550198 16 H 2.739628 3.054275 2.370657 4.207854 4.604787 6 7 8 9 10 6 H 0.000000 7 C 2.187597 0.000000 8 H 2.952520 1.081144 0.000000 9 C 3.099931 3.577007 4.376285 0.000000 10 H 3.273310 3.453036 4.369793 1.074357 0.000000 11 C 2.908043 1.311410 2.046251 3.990380 3.500649 12 H 3.951076 2.089412 2.385651 4.855311 4.299999 13 H 2.881438 2.099068 3.015976 3.910507 3.252621 14 C 4.166534 4.868012 5.607860 1.325982 2.088559 15 H 5.079208 5.655069 6.431928 2.111456 2.465048 16 H 4.422734 5.366632 6.010072 2.112292 3.053594 11 12 13 14 15 11 C 0.000000 12 H 1.076494 0.000000 13 H 1.078966 1.823006 0.000000 14 C 5.314163 6.161843 5.189280 0.000000 15 H 5.922184 6.696597 5.708704 1.078599 0.000000 16 H 6.003226 6.894610 5.942480 1.080682 1.822179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674694 -0.697323 -0.189576 2 1 0 0.668389 -0.827443 -1.271348 3 1 0 1.263590 -1.530485 0.211863 4 6 0 -0.778130 -0.951467 0.358476 5 1 0 -0.964060 -1.986669 0.066493 6 1 0 -0.780848 -0.941180 1.453373 7 6 0 -1.953273 -0.184760 -0.231510 8 1 0 -2.525879 -0.786813 -0.923265 9 6 0 1.546145 0.514751 0.012908 10 1 0 1.056511 1.454685 0.189055 11 6 0 -2.413047 1.011549 0.046430 12 1 0 -3.179581 1.476831 -0.549203 13 1 0 -2.110060 1.560108 0.924752 14 6 0 2.869683 0.436934 -0.007595 15 1 0 3.499897 1.307186 -0.101753 16 1 0 3.395610 -0.504325 0.065235 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3289819 1.6083391 1.4121949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9032158467 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= 9.29D-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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.008383 0.001075 -0.017961 Ang= 2.27 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=4722432. 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) = -231.661706062 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0023 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 0.011229742 -0.020768077 -0.005889985 2 1 -0.006583971 -0.005139180 0.002005558 3 1 -0.005463846 -0.000246053 -0.005887340 4 6 0.000740923 -0.003546388 0.011213692 5 1 0.002960470 0.002205516 0.006266360 6 1 -0.000003387 0.005924797 -0.006282718 7 6 0.001530996 -0.010726026 -0.007845586 8 1 0.007275267 0.009622598 -0.011030984 9 6 -0.002498965 0.009163944 0.018168435 10 1 -0.000807241 0.004878367 -0.012563184 11 6 -0.001677687 0.007672486 0.013731752 12 1 -0.002942096 -0.006103804 0.004913759 13 1 0.008442800 0.006073677 -0.008794611 14 6 -0.004392079 0.001535835 0.001800792 15 1 -0.003270827 -0.001912193 0.010041682 16 1 -0.004540097 0.001364502 -0.009847621 ------------------------------------------------------------------- Cartesian Forces: Max 0.020768077 RMS 0.007652493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044335408 RMS 0.009329424 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 2 3 DE= -5.61D-02 DEPred=-5.05D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 8.4853D-01 4.2741D+00 Trust test= 1.11D+00 RLast= 1.42D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01248 0.01287 Eigenvalues --- 0.02505 0.02681 0.02686 0.02706 0.03207 Eigenvalues --- 0.03771 0.04972 0.05372 0.10303 0.11736 Eigenvalues --- 0.13679 0.14351 0.15686 0.15967 0.16000 Eigenvalues --- 0.16000 0.16005 0.16120 0.21571 0.22022 Eigenvalues --- 0.22401 0.26274 0.28454 0.28581 0.35072 Eigenvalues --- 0.36990 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.42914 Eigenvalues --- 0.53755 0.56331 RFO step: Lambda=-2.49070548D-02 EMin= 2.36199379D-03 Quartic linear search produced a step of 0.18091. Iteration 1 RMS(Cart)= 0.12931545 RMS(Int)= 0.00536712 Iteration 2 RMS(Cart)= 0.00715794 RMS(Int)= 0.00103132 Iteration 3 RMS(Cart)= 0.00002133 RMS(Int)= 0.00103122 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00136 0.00453 -0.01112 -0.00659 2.05244 R2 2.07191 -0.00520 0.00613 -0.02449 -0.01836 2.05355 R3 2.97333 -0.01686 0.00089 -0.02793 -0.02703 2.94630 R4 2.84688 0.00713 -0.00922 0.04613 0.03690 2.88378 R5 2.06272 -0.00417 0.00482 -0.01876 -0.01394 2.04878 R6 2.06915 -0.00650 0.00569 -0.02701 -0.02131 2.04784 R7 2.87641 -0.00527 -0.00893 0.01776 0.00883 2.88524 R8 2.04307 -0.00212 0.00287 -0.01175 -0.00887 2.03419 R9 2.47821 0.00736 -0.00981 0.03092 0.02111 2.49932 R10 2.03024 0.00139 0.00428 -0.01628 -0.01201 2.01824 R11 2.50574 -0.01217 -0.00875 -0.00203 -0.01078 2.49496 R12 2.03428 -0.00222 0.00132 -0.00756 -0.00625 2.02803 R13 2.03895 -0.00212 0.00251 -0.01175 -0.00924 2.02971 R14 2.03826 -0.00389 0.00168 -0.01233 -0.01065 2.02761 R15 2.04219 -0.00383 0.00223 -0.01333 -0.01109 2.03110 A1 1.85029 -0.00505 -0.01079 -0.00170 -0.01506 1.83524 A2 1.89778 0.00558 0.00255 -0.02354 -0.01989 1.87789 A3 1.80583 0.02082 -0.01005 0.10027 0.08651 1.89234 A4 1.81901 0.01024 -0.00811 0.03487 0.02860 1.84761 A5 1.82500 0.01702 -0.00434 0.05945 0.05448 1.87948 A6 2.23605 -0.04434 0.02616 -0.14978 -0.12334 2.11272 A7 1.78984 0.00580 -0.01108 0.02047 0.00996 1.79980 A8 1.92738 0.00694 0.00453 -0.00056 0.00235 1.92973 A9 2.09035 -0.02436 0.00843 -0.04239 -0.03480 2.05555 A10 1.85040 -0.00276 -0.01010 0.01128 0.00128 1.85168 A11 1.81576 0.01061 -0.00643 0.04545 0.03963 1.85538 A12 1.96161 0.00630 0.01031 -0.01848 -0.00951 1.95209 A13 1.95670 0.01069 -0.01422 0.05369 0.03923 1.99594 A14 2.27578 -0.01897 0.01489 -0.06382 -0.04917 2.22661 A15 2.04644 0.00849 -0.00135 0.01397 0.01236 2.05880 A16 2.05138 -0.00020 -0.00719 0.02460 0.01724 2.06862 A17 2.12716 0.00322 0.00438 0.00405 0.00826 2.13542 A18 2.10457 -0.00301 0.00281 -0.02824 -0.02559 2.07898 A19 2.12547 -0.00172 0.00314 -0.01153 -0.00887 2.11660 A20 2.13870 0.00083 0.00655 -0.00757 -0.00150 2.13720 A21 2.01598 0.00120 -0.01018 0.02368 0.01302 2.02901 A22 2.13792 -0.00182 0.00513 -0.01803 -0.01291 2.12502 A23 2.13630 -0.00115 0.00574 -0.01520 -0.00946 2.12684 A24 2.00896 0.00297 -0.01087 0.03321 0.02234 2.03130 D1 1.06284 0.00207 0.00288 0.04133 0.04266 1.10551 D2 3.02845 0.00455 -0.01246 0.06410 0.05007 3.07852 D3 -0.93430 -0.00322 0.01445 -0.00938 0.00383 -0.93047 D4 -0.90476 0.00062 0.01814 0.03655 0.05491 -0.84985 D5 1.06085 0.00310 0.00281 0.05932 0.06232 1.12317 D6 -2.90191 -0.00467 0.02972 -0.01416 0.01608 -2.88583 D7 -3.03248 -0.00101 0.01289 0.02783 0.04177 -2.99072 D8 -1.06688 0.00147 -0.00245 0.05060 0.04918 -1.01770 D9 1.25355 -0.00630 0.02446 -0.02288 0.00293 1.25649 D10 1.75384 -0.00680 0.00622 -0.09702 -0.09393 1.65991 D11 -1.40099 -0.00565 0.00437 -0.06234 -0.06075 -1.46174 D12 -2.59531 0.00141 -0.01181 -0.04078 -0.05069 -2.64600 D13 0.53305 0.00256 -0.01365 -0.00610 -0.01752 0.51554 D14 -0.47006 0.00009 -0.00835 -0.04268 -0.05031 -0.52037 D15 2.65830 0.00124 -0.01019 -0.00800 -0.01714 2.64117 D16 1.78282 0.00115 -0.02957 -0.08612 -0.11641 1.66641 D17 -1.46238 0.00453 -0.04209 -0.03742 -0.07996 -1.54234 D18 -0.20060 -0.00122 -0.01553 -0.12319 -0.13875 -0.33935 D19 2.83739 0.00216 -0.02806 -0.07449 -0.10231 2.73508 D20 -2.19456 -0.00686 -0.00510 -0.15360 -0.15836 -2.35292 D21 0.84343 -0.00348 -0.01763 -0.10490 -0.12191 0.72151 D22 2.99646 0.00515 0.07547 0.02678 0.10244 3.09890 D23 -0.23260 0.00976 0.06515 0.09360 0.15895 -0.07366 D24 -0.25312 0.00867 0.06222 0.07914 0.14116 -0.11196 D25 2.80100 0.01328 0.05189 0.14596 0.19767 2.99867 D26 2.87908 0.00775 0.10090 0.03874 0.13989 3.01897 D27 -0.25848 0.00806 0.10152 0.04343 0.14521 -0.11326 D28 -0.27614 0.00896 0.09898 0.07486 0.17358 -0.10256 D29 2.86949 0.00926 0.09960 0.07955 0.17890 3.04839 Item Value Threshold Converged? Maximum Force 0.044335 0.000450 NO RMS Force 0.009329 0.000300 NO Maximum Displacement 0.422407 0.001800 NO RMS Displacement 0.129289 0.001200 NO Predicted change in Energy=-1.637120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864022 -0.914716 0.919779 2 1 0 1.768610 -1.051369 -0.153460 3 1 0 2.587734 -1.660364 1.237816 4 6 0 0.509551 -1.330966 1.570146 5 1 0 0.434679 -2.385400 1.329354 6 1 0 0.572359 -1.273259 2.650455 7 6 0 -0.764743 -0.678538 1.039451 8 1 0 -1.280342 -1.255379 0.291018 9 6 0 2.471556 0.461025 1.178648 10 1 0 1.814675 1.279654 1.376095 11 6 0 -1.320500 0.451697 1.443091 12 1 0 -2.202257 0.839106 0.969642 13 1 0 -0.939035 1.017475 2.272562 14 6 0 3.773782 0.675960 1.144896 15 1 0 4.185065 1.664267 1.218053 16 1 0 4.478750 -0.127779 1.034253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086103 0.000000 3 H 1.086691 1.725540 0.000000 4 C 1.559113 2.152724 2.130209 0.000000 5 H 2.091335 2.399530 2.273697 1.084166 0.000000 6 H 2.189105 3.056499 2.491412 1.083671 1.732374 7 C 2.642065 2.824874 3.498919 1.526802 2.106189 8 H 3.224657 3.087926 4.002805 2.201272 2.301388 9 C 1.526032 2.134474 2.125392 2.685883 3.503386 10 H 2.241856 2.788427 3.043099 2.925123 3.916528 11 C 3.504586 3.788242 4.447160 2.557952 3.338070 12 H 4.428657 4.539056 5.409554 3.524730 4.180940 13 H 3.663401 4.182946 4.547485 2.847273 3.788970 14 C 2.495619 2.947899 2.621785 3.855360 4.533824 15 H 3.482436 3.885226 3.688500 4.754450 5.520650 16 H 2.732980 3.099765 2.442581 4.182031 4.640953 6 7 8 9 10 6 H 0.000000 7 C 2.176435 0.000000 8 H 2.999961 1.076447 0.000000 9 C 2.963259 3.433892 4.220269 0.000000 10 H 3.112026 3.255956 4.145228 1.068004 0.000000 11 C 2.831275 1.322582 2.059853 3.801277 3.243351 12 H 3.871138 2.091546 2.386908 4.693736 4.061407 13 H 2.770303 2.104140 3.034613 3.624695 2.907802 14 C 4.039217 4.737510 5.477532 1.320277 2.063008 15 H 4.871598 5.479164 6.265333 2.094148 2.406585 16 H 4.379969 5.272342 5.915321 2.096752 3.032329 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.074078 1.823498 0.000000 14 C 5.107928 5.980834 4.857871 0.000000 15 H 5.642004 6.445190 5.271312 1.072965 0.000000 16 H 5.842452 6.750918 5.674277 1.074811 1.825229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664616 -0.802402 -0.208401 2 1 0 0.593980 -1.006992 -1.272719 3 1 0 1.254113 -1.619194 0.199328 4 6 0 -0.762693 -0.962867 0.398123 5 1 0 -0.985477 -2.010390 0.229365 6 1 0 -0.736436 -0.830774 1.473393 7 6 0 -1.901305 -0.173662 -0.243627 8 1 0 -2.466618 -0.725131 -0.975092 9 6 0 1.461163 0.485038 -0.016607 10 1 0 0.927446 1.404252 0.087440 11 6 0 -2.296713 1.054053 0.048934 12 1 0 -3.089852 1.528699 -0.496388 13 1 0 -1.868891 1.620670 0.854885 14 6 0 2.781179 0.502869 0.002660 15 1 0 3.333196 1.422625 0.026755 16 1 0 3.361062 -0.401948 -0.013465 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7065591 1.7271177 1.4857346 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 213.6313786767 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= 9.75D-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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009827 -0.001473 0.001361 Ang= 1.15 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=4722597. 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) = -231.680332264 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0022 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 0.003398177 -0.001470502 -0.002759086 2 1 -0.002225015 0.002973579 -0.001094704 3 1 0.000826575 0.000894935 0.000189407 4 6 -0.002130327 -0.002249008 0.001897799 5 1 -0.002349331 -0.002295239 0.003396749 6 1 0.000067527 0.005586451 0.000290697 7 6 0.001580832 0.004753811 0.002585210 8 1 0.004173721 0.003448740 -0.005725616 9 6 -0.000250245 -0.007730972 0.003216949 10 1 -0.006515736 0.003003758 -0.004511325 11 6 0.005989186 -0.007277617 0.001576128 12 1 -0.001701336 -0.001430133 0.001794380 13 1 0.003255258 0.002251612 -0.002211086 14 6 -0.004548987 -0.000767877 0.000863115 15 1 0.000251019 -0.000161320 0.003980787 16 1 0.000178681 0.000469784 -0.003489403 ------------------------------------------------------------------- Cartesian Forces: Max 0.007730972 RMS 0.003262688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023252953 RMS 0.005458803 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.86D-02 DEPred=-1.64D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.4270D+00 1.8040D+00 Trust test= 1.14D+00 RLast= 6.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00255 0.01231 0.01273 Eigenvalues --- 0.02679 0.02683 0.02741 0.03072 0.03233 Eigenvalues --- 0.03736 0.05131 0.05366 0.10002 0.11048 Eigenvalues --- 0.13429 0.13801 0.15393 0.15984 0.15999 Eigenvalues --- 0.16000 0.16010 0.16536 0.20078 0.21861 Eigenvalues --- 0.22042 0.24047 0.28497 0.29840 0.31377 Eigenvalues --- 0.37052 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.40311 Eigenvalues --- 0.53668 0.55523 RFO step: Lambda=-9.38779711D-03 EMin= 2.34872291D-03 Quartic linear search produced a step of 0.67804. Iteration 1 RMS(Cart)= 0.18379943 RMS(Int)= 0.01937592 Iteration 2 RMS(Cart)= 0.02461066 RMS(Int)= 0.00160696 Iteration 3 RMS(Cart)= 0.00042856 RMS(Int)= 0.00156237 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00156237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05244 0.00090 -0.00447 0.00278 -0.00168 2.05076 R2 2.05355 -0.00001 -0.01245 0.00227 -0.01018 2.04337 R3 2.94630 -0.00696 -0.01833 0.00194 -0.01639 2.92991 R4 2.88378 -0.00900 0.02502 -0.05115 -0.02613 2.85765 R5 2.04878 0.00164 -0.00945 0.00912 -0.00033 2.04845 R6 2.04784 0.00059 -0.01445 0.00663 -0.00782 2.04002 R7 2.88524 -0.00966 0.00598 -0.02940 -0.02341 2.86182 R8 2.03419 0.00013 -0.00602 0.00071 -0.00530 2.02889 R9 2.49932 -0.00833 0.01432 -0.02421 -0.00989 2.48943 R10 2.01824 0.00548 -0.00814 0.01253 0.00439 2.02262 R11 2.49496 -0.00417 -0.00731 0.00569 -0.00163 2.49334 R12 2.02803 0.00009 -0.00424 0.00245 -0.00179 2.02625 R13 2.02971 0.00063 -0.00626 0.00272 -0.00354 2.02617 R14 2.02761 0.00022 -0.00722 0.00485 -0.00236 2.02525 R15 2.03110 0.00013 -0.00752 0.00396 -0.00356 2.02753 A1 1.83524 -0.00146 -0.01021 0.04931 0.03551 1.87075 A2 1.87789 0.00695 -0.01349 0.03103 0.01600 1.89389 A3 1.89234 0.00576 0.05866 -0.02971 0.02400 1.91634 A4 1.84761 0.00735 0.01939 0.03776 0.05819 1.90580 A5 1.87948 0.00695 0.03694 -0.00960 0.02813 1.90761 A6 2.11272 -0.02325 -0.08363 -0.06176 -0.14577 1.96695 A7 1.79980 0.00806 0.00675 0.07415 0.08246 1.88226 A8 1.92973 0.00486 0.00159 -0.00679 -0.01146 1.91827 A9 2.05555 -0.01856 -0.02360 -0.05676 -0.08270 1.97285 A10 1.85168 -0.00192 0.00087 0.02247 0.02324 1.87492 A11 1.85538 0.00531 0.02687 0.01566 0.04545 1.90084 A12 1.95209 0.00413 -0.00645 -0.02891 -0.04019 1.91190 A13 1.99594 0.00468 0.02660 0.00974 0.03589 2.03183 A14 2.22661 -0.01001 -0.03334 -0.02120 -0.05499 2.17162 A15 2.05880 0.00542 0.00838 0.01291 0.02084 2.07964 A16 2.06862 -0.00558 0.01169 -0.03920 -0.02763 2.04099 A17 2.13542 0.00380 0.00560 0.01653 0.02202 2.15744 A18 2.07898 0.00178 -0.01735 0.02307 0.00562 2.08459 A19 2.11660 0.00037 -0.00601 0.00750 0.00118 2.11778 A20 2.13720 -0.00072 -0.00102 -0.01373 -0.01505 2.12215 A21 2.02901 0.00038 0.00883 0.00560 0.01412 2.04313 A22 2.12502 -0.00021 -0.00875 0.00049 -0.00831 2.11671 A23 2.12684 0.00044 -0.00642 0.00448 -0.00199 2.12485 A24 2.03130 -0.00022 0.01515 -0.00480 0.01030 2.04159 D1 1.10551 0.00205 0.02893 0.03549 0.06272 1.16823 D2 3.07852 0.00594 0.03395 0.09600 0.12859 -3.07607 D3 -0.93047 -0.00051 0.00260 -0.00659 -0.00363 -0.93410 D4 -0.84985 -0.00268 0.03723 -0.05127 -0.01558 -0.86542 D5 1.12317 0.00121 0.04226 0.00924 0.05030 1.17347 D6 -2.88583 -0.00524 0.01090 -0.09335 -0.08192 -2.96775 D7 -2.99072 -0.00200 0.02832 -0.02728 0.00188 -2.98884 D8 -1.01770 0.00189 0.03334 0.03323 0.06775 -0.94995 D9 1.25649 -0.00457 0.00199 -0.06936 -0.06447 1.19202 D10 1.65991 -0.00369 -0.06369 -0.07310 -0.13851 1.52140 D11 -1.46174 -0.00361 -0.04119 -0.09670 -0.13939 -1.60113 D12 -2.64600 0.00092 -0.03437 -0.03515 -0.06836 -2.71436 D13 0.51554 0.00100 -0.01188 -0.05874 -0.06923 0.44630 D14 -0.52037 0.00001 -0.03411 -0.03771 -0.07160 -0.59197 D15 2.64117 0.00009 -0.01162 -0.06131 -0.07248 2.56869 D16 1.66641 0.00137 -0.07893 -0.10937 -0.19040 1.47601 D17 -1.54234 0.00337 -0.05422 -0.08237 -0.13848 -1.68081 D18 -0.33935 -0.00210 -0.09408 -0.18217 -0.27634 -0.61569 D19 2.73508 -0.00009 -0.06937 -0.15516 -0.22442 2.51067 D20 -2.35292 -0.00502 -0.10737 -0.20325 -0.30874 -2.66166 D21 0.72151 -0.00302 -0.08266 -0.17625 -0.25682 0.46469 D22 3.09890 0.00147 0.06946 -0.01603 0.05358 -3.13070 D23 -0.07366 0.00280 0.10777 -0.04118 0.06675 -0.00691 D24 -0.11196 0.00349 0.09571 0.01166 0.10722 -0.00473 D25 2.99867 0.00482 0.13402 -0.01349 0.12039 3.11906 D26 3.01897 0.00336 0.09485 0.03203 0.12705 -3.13716 D27 -0.11326 0.00295 0.09846 0.00902 0.10765 -0.00561 D28 -0.10256 0.00352 0.11769 0.00899 0.12651 0.02395 D29 3.04839 0.00310 0.12130 -0.01402 0.10711 -3.12769 Item Value Threshold Converged? Maximum Force 0.023253 0.000450 NO RMS Force 0.005459 0.000300 NO Maximum Displacement 0.569190 0.001800 NO RMS Displacement 0.194194 0.001200 NO Predicted change in Energy=-9.434389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869920 -1.050417 0.865850 2 1 0 1.739419 -1.218848 -0.198241 3 1 0 2.633194 -1.736335 1.206657 4 6 0 0.534619 -1.376305 1.583230 5 1 0 0.358915 -2.441897 1.490059 6 1 0 0.619054 -1.153434 2.636123 7 6 0 -0.648179 -0.631094 1.000912 8 1 0 -1.119042 -1.076594 0.145036 9 6 0 2.330413 0.369646 1.106959 10 1 0 1.569641 1.116192 1.204388 11 6 0 -1.129499 0.495961 1.484111 12 1 0 -1.977185 0.977275 1.037491 13 1 0 -0.702550 0.963903 2.349191 14 6 0 3.599390 0.723600 1.179577 15 1 0 3.883862 1.741688 1.356056 16 1 0 4.391933 0.008072 1.074398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085213 0.000000 3 H 1.081305 1.743665 0.000000 4 C 1.550441 2.156380 2.162278 0.000000 5 H 2.146856 2.500399 2.398016 1.083992 0.000000 6 H 2.170057 3.048461 2.537697 1.079530 1.743924 7 C 2.556344 2.735698 3.468616 1.514412 2.128969 8 H 3.074760 2.882512 3.954943 2.211973 2.420227 9 C 1.512206 2.139190 2.129970 2.549520 3.455191 10 H 2.213362 2.729213 3.044349 2.725314 3.769279 11 C 3.430750 3.741867 4.383832 2.506889 3.293391 12 H 4.352150 4.490338 5.352373 3.485159 4.165684 13 H 3.588229 4.149340 4.441155 2.755695 3.669372 14 C 2.497325 3.021751 2.643019 3.737025 4.540644 15 H 3.477372 3.972310 3.699072 4.581585 5.472257 16 H 2.743072 3.187597 2.480647 4.129683 4.737125 6 7 8 9 10 6 H 0.000000 7 C 2.133691 0.000000 8 H 3.038486 1.073641 0.000000 9 C 2.754426 3.143999 3.862078 0.000000 10 H 2.846873 2.830748 3.627610 1.070325 0.000000 11 C 2.665535 1.317347 2.065469 3.482698 2.783575 12 H 3.719678 2.086732 2.398179 4.350798 3.553468 13 H 2.512386 2.089217 3.032390 3.330937 2.548847 14 C 3.811454 4.461945 5.155053 1.319417 2.067516 15 H 4.547447 5.127925 5.868418 2.087524 2.402055 16 H 4.245315 5.081010 5.693071 2.093242 3.034824 11 12 13 14 15 11 C 0.000000 12 H 1.072243 0.000000 13 H 1.072202 1.829052 0.000000 14 C 4.744149 5.584150 4.464575 0.000000 15 H 5.167400 5.919264 4.756726 1.071714 0.000000 16 H 5.558067 6.442545 5.337834 1.072925 1.828358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653846 -0.929340 -0.225868 2 1 0 0.548694 -1.177885 -1.276989 3 1 0 1.289311 -1.682894 0.218611 4 6 0 -0.746774 -0.988375 0.436435 5 1 0 -1.075579 -2.021250 0.426674 6 1 0 -0.678453 -0.680611 1.468907 7 6 0 -1.776593 -0.138707 -0.278395 8 1 0 -2.268973 -0.590940 -1.118486 9 6 0 1.310194 0.425498 -0.083082 10 1 0 0.666116 1.280231 -0.096953 11 6 0 -2.105443 1.087107 0.074652 12 1 0 -2.850047 1.641287 -0.462148 13 1 0 -1.653500 1.568680 0.919313 14 6 0 2.613164 0.597191 0.033754 15 1 0 3.038449 1.575478 0.136998 16 1 0 3.293623 -0.232336 0.039094 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0262111 1.9721785 1.6439794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9544871657 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= 9.59D-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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006143 0.000479 0.000308 Ang= 0.71 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=4722962. 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) = -231.689405870 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.003489313 0.003200282 -0.001257258 2 1 -0.000847987 0.000647822 -0.001337382 3 1 0.001491112 -0.001579652 0.000596586 4 6 -0.002625072 -0.001868090 -0.001742641 5 1 -0.000877000 -0.001077728 0.000816510 6 1 0.002257948 0.001313222 0.002920217 7 6 0.001412135 0.000693156 0.002629395 8 1 0.001354991 -0.000593325 -0.002824002 9 6 0.008807600 -0.001443843 -0.001268841 10 1 -0.002944049 0.000625073 -0.000789419 11 6 -0.001050226 -0.003227144 -0.001136283 12 1 -0.000066665 0.001845419 0.000095612 13 1 -0.000635209 0.001303397 0.001759620 14 6 -0.006191636 -0.000743896 0.001827812 15 1 0.001629377 0.001055286 -0.000894995 16 1 0.001773995 -0.000149978 0.000605070 ------------------------------------------------------------------- Cartesian Forces: Max 0.008807600 RMS 0.002262136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295885 RMS 0.001369383 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.07D-03 DEPred=-9.43D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-01 DXNew= 2.4000D+00 2.2909D+00 Trust test= 9.62D-01 RLast= 7.64D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00239 0.00254 0.01245 0.01260 Eigenvalues --- 0.02680 0.02685 0.02752 0.03726 0.03998 Eigenvalues --- 0.04048 0.05283 0.05377 0.09295 0.09836 Eigenvalues --- 0.12767 0.13029 0.15780 0.15994 0.15999 Eigenvalues --- 0.16006 0.16014 0.16497 0.20751 0.21861 Eigenvalues --- 0.22326 0.23418 0.28503 0.29915 0.31607 Eigenvalues --- 0.37068 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37358 0.39233 Eigenvalues --- 0.53232 0.55662 RFO step: Lambda=-3.42966640D-03 EMin= 2.27209033D-03 Quartic linear search produced a step of 0.07359. Iteration 1 RMS(Cart)= 0.12325917 RMS(Int)= 0.01524746 Iteration 2 RMS(Cart)= 0.02185017 RMS(Int)= 0.00034761 Iteration 3 RMS(Cart)= 0.00039381 RMS(Int)= 0.00010394 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05076 0.00131 -0.00012 0.00368 0.00355 2.05431 R2 2.04337 0.00224 -0.00075 0.00705 0.00630 2.04967 R3 2.92991 0.00170 -0.00121 -0.00173 -0.00294 2.92697 R4 2.85765 0.00024 -0.00192 -0.00061 -0.00254 2.85512 R5 2.04845 0.00113 -0.00002 0.00315 0.00312 2.05157 R6 2.04002 0.00330 -0.00058 0.00964 0.00907 2.04908 R7 2.86182 -0.00098 -0.00172 -0.00859 -0.01031 2.85152 R8 2.02889 0.00190 -0.00039 0.00597 0.00558 2.03447 R9 2.48943 0.00084 -0.00073 0.00195 0.00122 2.49065 R10 2.02262 0.00246 0.00032 0.01096 0.01128 2.03390 R11 2.49334 -0.00255 -0.00012 -0.00665 -0.00677 2.48656 R12 2.02625 0.00084 -0.00013 0.00225 0.00212 2.02837 R13 2.02617 0.00174 -0.00026 0.00564 0.00538 2.03155 R14 2.02525 0.00129 -0.00017 0.00344 0.00327 2.02852 R15 2.02753 0.00135 -0.00026 0.00378 0.00352 2.03105 A1 1.87075 0.00065 0.00261 -0.00265 -0.00017 1.87058 A2 1.89389 -0.00018 0.00118 0.00721 0.00819 1.90207 A3 1.91634 -0.00137 0.00177 -0.00543 -0.00386 1.91248 A4 1.90580 -0.00163 0.00428 -0.01042 -0.00615 1.89965 A5 1.90761 -0.00042 0.00207 0.00492 0.00707 1.91468 A6 1.96695 0.00284 -0.01073 0.00590 -0.00489 1.96206 A7 1.88226 0.00045 0.00607 -0.00059 0.00558 1.88784 A8 1.91827 -0.00022 -0.00084 0.00077 -0.00041 1.91786 A9 1.97285 -0.00188 -0.00609 -0.02190 -0.02814 1.94471 A10 1.87492 -0.00016 0.00171 -0.00172 -0.00010 1.87482 A11 1.90084 0.00027 0.00334 0.00335 0.00683 1.90766 A12 1.91190 0.00159 -0.00296 0.02060 0.01722 1.92912 A13 2.03183 -0.00217 0.00264 -0.01093 -0.00848 2.02335 A14 2.17162 0.00184 -0.00405 0.00324 -0.00100 2.17062 A15 2.07964 0.00033 0.00153 0.00808 0.00942 2.08906 A16 2.04099 -0.00321 -0.00203 -0.01857 -0.02061 2.02038 A17 2.15744 0.00288 0.00162 0.01204 0.01366 2.17110 A18 2.08459 0.00033 0.00041 0.00648 0.00689 2.09149 A19 2.11778 0.00104 0.00009 0.00617 0.00624 2.12402 A20 2.12215 0.00077 -0.00111 0.00673 0.00561 2.12776 A21 2.04313 -0.00181 0.00104 -0.01280 -0.01177 2.03136 A22 2.11671 0.00100 -0.00061 0.00719 0.00654 2.12325 A23 2.12485 0.00068 -0.00015 0.00480 0.00462 2.12946 A24 2.04159 -0.00168 0.00076 -0.01185 -0.01113 2.03047 D1 1.16823 -0.00028 0.00462 -0.01511 -0.01055 1.15767 D2 -3.07607 -0.00033 0.00946 -0.01709 -0.00771 -3.08378 D3 -0.93410 0.00025 -0.00027 -0.00526 -0.00542 -0.93953 D4 -0.86542 -0.00006 -0.00115 -0.01025 -0.01150 -0.87692 D5 1.17347 -0.00012 0.00370 -0.01223 -0.00865 1.16481 D6 -2.96775 0.00046 -0.00603 -0.00040 -0.00637 -2.97412 D7 -2.98884 -0.00028 0.00014 -0.01309 -0.01293 -3.00177 D8 -0.94995 -0.00033 0.00499 -0.01506 -0.01008 -0.96004 D9 1.19202 0.00025 -0.00474 -0.00324 -0.00780 1.18422 D10 1.52140 -0.00064 -0.01019 -0.15647 -0.16664 1.35475 D11 -1.60113 -0.00064 -0.01026 -0.15314 -0.16340 -1.76452 D12 -2.71436 -0.00089 -0.00503 -0.15995 -0.16496 -2.87932 D13 0.44630 -0.00089 -0.00509 -0.15662 -0.16171 0.28459 D14 -0.59197 -0.00136 -0.00527 -0.16580 -0.17108 -0.76305 D15 2.56869 -0.00136 -0.00533 -0.16247 -0.16783 2.40086 D16 1.47601 -0.00168 -0.01401 -0.24240 -0.25643 1.21959 D17 -1.68081 -0.00123 -0.01019 -0.21193 -0.22226 -1.90308 D18 -0.61569 -0.00124 -0.02033 -0.22997 -0.25020 -0.86589 D19 2.51067 -0.00078 -0.01651 -0.19950 -0.21603 2.29464 D20 -2.66166 -0.00210 -0.02272 -0.24152 -0.26414 -2.92581 D21 0.46469 -0.00165 -0.01890 -0.21105 -0.22998 0.23472 D22 -3.13070 -0.00098 0.00394 -0.03878 -0.03492 3.11756 D23 -0.00691 -0.00086 0.00491 -0.03204 -0.02722 -0.03413 D24 -0.00473 -0.00053 0.00789 -0.00769 0.00029 -0.00444 D25 3.11906 -0.00041 0.00886 -0.00095 0.00800 3.12706 D26 -3.13716 -0.00096 0.00935 -0.03285 -0.02352 3.12251 D27 -0.00561 -0.00053 0.00792 -0.01720 -0.00929 -0.01490 D28 0.02395 -0.00092 0.00931 -0.02919 -0.01987 0.00408 D29 -3.12769 -0.00049 0.00788 -0.01353 -0.00564 -3.13332 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.541619 0.001800 NO RMS Displacement 0.136929 0.001200 NO Predicted change in Energy=-2.724438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867294 -1.064286 0.831110 2 1 0 1.709278 -1.275009 -0.223594 3 1 0 2.629302 -1.750652 1.184222 4 6 0 0.551955 -1.337494 1.602008 5 1 0 0.347273 -2.402646 1.555308 6 1 0 0.675890 -1.076278 2.647079 7 6 0 -0.606591 -0.580163 1.001031 8 1 0 -0.939848 -0.918674 0.034903 9 6 0 2.347250 0.358716 0.996690 10 1 0 1.590347 1.119823 0.917776 11 6 0 -1.196300 0.451921 1.570376 12 1 0 -2.004443 0.973316 1.093754 13 1 0 -0.901250 0.811568 2.539566 14 6 0 3.601327 0.701273 1.200066 15 1 0 3.896314 1.729054 1.294581 16 1 0 4.386109 -0.029054 1.276923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087094 0.000000 3 H 1.084639 1.747749 0.000000 4 C 1.548885 2.162435 2.158845 0.000000 5 H 2.150845 2.508210 2.402178 1.085644 0.000000 6 H 2.171942 3.057474 2.531906 1.084328 1.749058 7 C 2.526530 2.710307 3.445954 1.508957 2.130380 8 H 2.921505 2.685453 3.840826 2.203793 2.484046 9 C 1.510864 2.136623 2.136388 2.542955 3.455008 10 H 2.203303 2.655577 3.064318 2.754058 3.789389 11 C 3.497286 3.826617 4.431216 2.501880 3.245211 12 H 4.383053 4.536749 5.375851 3.483294 4.140135 13 H 3.755328 4.336324 4.568011 2.758494 3.585909 14 C 2.502039 3.084210 2.637616 3.690095 4.511029 15 H 3.483458 4.014022 3.704842 4.547853 5.452946 16 H 2.759508 3.312006 2.461476 4.064287 4.692935 6 7 8 9 10 6 H 0.000000 7 C 2.144845 0.000000 8 H 3.075534 1.076594 0.000000 9 C 2.752533 3.099466 3.655375 0.000000 10 H 2.941017 2.779104 3.367019 1.076296 0.000000 11 C 2.645709 1.317994 2.074121 3.590898 2.938942 12 H 3.714544 2.091862 2.415400 4.395951 3.602076 13 H 2.462294 2.095430 3.044432 3.624678 2.988859 14 C 3.716412 4.403211 4.960252 1.315833 2.073382 15 H 4.479985 5.069004 5.655591 2.089537 2.414669 16 H 4.091422 5.030596 5.540745 2.094241 3.043878 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.075049 1.825807 0.000000 14 C 4.818354 5.613374 4.698896 0.000000 15 H 5.257551 5.952344 5.040673 1.073445 0.000000 16 H 5.610771 6.471279 5.500643 1.074788 1.825146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674119 -0.933668 -0.237022 2 1 0 0.558795 -1.231832 -1.276047 3 1 0 1.315793 -1.668100 0.237641 4 6 0 -0.712813 -0.961391 0.451957 5 1 0 -1.050907 -1.992318 0.490770 6 1 0 -0.624012 -0.610200 1.473988 7 6 0 -1.721492 -0.133908 -0.306192 8 1 0 -2.032572 -0.527432 -1.258780 9 6 0 1.323416 0.428937 -0.170444 10 1 0 0.678727 1.265008 -0.379669 11 6 0 -2.207563 1.016421 0.115220 12 1 0 -2.908337 1.580872 -0.469952 13 1 0 -1.931732 1.435822 1.065877 14 6 0 2.595546 0.633908 0.096180 15 1 0 3.015017 1.621815 0.115371 16 1 0 3.271956 -0.175428 0.302607 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909811 1.9429904 1.6463830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8459111101 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= 9.78D-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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.001442 0.003709 -0.010063 Ang= 1.24 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=4722945. 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) = -231.691826067 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.002283274 -0.000116183 0.001147452 2 1 -0.001246451 0.000418603 -0.000029961 3 1 0.000925593 0.000452167 -0.000649006 4 6 -0.001955229 -0.001888861 -0.000689401 5 1 -0.000602149 -0.000461695 0.000104732 6 1 0.000607872 0.001210854 -0.000824879 7 6 -0.000790552 0.002271979 0.003242875 8 1 0.000988917 0.000164014 -0.000383397 9 6 -0.000318466 0.000137768 -0.001838063 10 1 0.000585092 -0.001199177 -0.000189554 11 6 -0.001128699 -0.001367248 -0.001003475 12 1 -0.000320531 0.000112967 0.000265616 13 1 0.000262125 -0.000100403 -0.000530017 14 6 0.000367351 0.000288323 0.000881021 15 1 0.000222764 -0.000010854 0.000113657 16 1 0.000119088 0.000087746 0.000382402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242875 RMS 0.001014639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658490 RMS 0.000790436 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 Update second derivatives using D2CorX and points 5 6 DE= -2.42D-03 DEPred=-2.72D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 3.8528D+00 2.1619D+00 Trust test= 8.88D-01 RLast= 7.21D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00243 0.00373 0.01248 0.01319 Eigenvalues --- 0.02681 0.02706 0.02751 0.03744 0.04100 Eigenvalues --- 0.04215 0.05325 0.05386 0.09041 0.09741 Eigenvalues --- 0.12621 0.13050 0.15287 0.15964 0.15999 Eigenvalues --- 0.16009 0.16029 0.16192 0.20447 0.21211 Eigenvalues --- 0.22230 0.23933 0.28396 0.29832 0.31430 Eigenvalues --- 0.36941 0.37219 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37291 0.37331 0.40098 Eigenvalues --- 0.53388 0.55869 RFO step: Lambda=-8.42949439D-04 EMin= 2.12090517D-03 Quartic linear search produced a step of 0.43650. Iteration 1 RMS(Cart)= 0.10772268 RMS(Int)= 0.00983575 Iteration 2 RMS(Cart)= 0.01649052 RMS(Int)= 0.00014744 Iteration 3 RMS(Cart)= 0.00020673 RMS(Int)= 0.00007332 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 0.00013 0.00155 -0.00003 0.00152 2.05583 R2 2.04967 0.00015 0.00275 -0.00051 0.00224 2.05191 R3 2.92697 0.00260 -0.00128 0.00946 0.00818 2.93514 R4 2.85512 -0.00042 -0.00111 -0.00370 -0.00481 2.85031 R5 2.05157 0.00056 0.00136 0.00174 0.00310 2.05467 R6 2.04908 -0.00043 0.00396 -0.00349 0.00047 2.04955 R7 2.85152 0.00067 -0.00450 0.00211 -0.00239 2.84913 R8 2.03447 -0.00001 0.00244 -0.00113 0.00130 2.03577 R9 2.49065 -0.00108 0.00053 -0.00436 -0.00382 2.48683 R10 2.03390 -0.00125 0.00492 -0.00535 -0.00043 2.03348 R11 2.48656 0.00098 -0.00296 0.00262 -0.00034 2.48622 R12 2.02837 0.00018 0.00093 0.00015 0.00107 2.02944 R13 2.03155 -0.00044 0.00235 -0.00258 -0.00024 2.03131 R14 2.02852 0.00006 0.00143 -0.00060 0.00083 2.02935 R15 2.03105 0.00005 0.00154 -0.00061 0.00093 2.03198 A1 1.87058 0.00032 -0.00008 0.00424 0.00419 1.87477 A2 1.90207 -0.00088 0.00357 -0.01049 -0.00694 1.89513 A3 1.91248 -0.00008 -0.00169 -0.00220 -0.00393 1.90855 A4 1.89965 0.00051 -0.00268 0.01402 0.01135 1.91100 A5 1.91468 -0.00094 0.00309 -0.00419 -0.00111 1.91357 A6 1.96206 0.00104 -0.00213 -0.00106 -0.00322 1.95884 A7 1.88784 -0.00045 0.00244 0.00560 0.00803 1.89587 A8 1.91786 -0.00124 -0.00018 -0.01330 -0.01347 1.90439 A9 1.94471 0.00266 -0.01228 0.01428 0.00195 1.94665 A10 1.87482 0.00075 -0.00004 0.00718 0.00714 1.88196 A11 1.90766 -0.00097 0.00298 0.00029 0.00321 1.91087 A12 1.92912 -0.00082 0.00752 -0.01378 -0.00636 1.92275 A13 2.02335 -0.00177 -0.00370 -0.00919 -0.01297 2.01038 A14 2.17062 0.00238 -0.00044 0.01160 0.01109 2.18171 A15 2.08906 -0.00061 0.00411 -0.00213 0.00191 2.09097 A16 2.02038 -0.00079 -0.00900 -0.00247 -0.01173 2.00865 A17 2.17110 0.00061 0.00596 0.00122 0.00692 2.17802 A18 2.09149 0.00018 0.00301 0.00211 0.00484 2.09632 A19 2.12402 0.00056 0.00273 0.00318 0.00589 2.12992 A20 2.12776 -0.00051 0.00245 -0.00513 -0.00269 2.12507 A21 2.03136 -0.00005 -0.00514 0.00200 -0.00316 2.02820 A22 2.12325 0.00018 0.00286 0.00015 0.00296 2.12621 A23 2.12946 0.00011 0.00202 0.00025 0.00222 2.13168 A24 2.03047 -0.00029 -0.00486 -0.00033 -0.00524 2.02523 D1 1.15767 0.00018 -0.00461 0.01087 0.00628 1.16395 D2 -3.08378 0.00014 -0.00336 0.01533 0.01192 -3.07186 D3 -0.93953 0.00005 -0.00237 -0.00177 -0.00414 -0.94366 D4 -0.87692 0.00000 -0.00502 0.00384 -0.00115 -0.87807 D5 1.16481 -0.00004 -0.00378 0.00830 0.00449 1.16930 D6 -2.97412 -0.00013 -0.00278 -0.00881 -0.01157 -2.98569 D7 -3.00177 0.00015 -0.00564 0.00008 -0.00554 -3.00730 D8 -0.96004 0.00011 -0.00440 0.00454 0.00010 -0.95994 D9 1.18422 0.00002 -0.00340 -0.01257 -0.01595 1.16826 D10 1.35475 -0.00046 -0.07274 -0.12502 -0.19782 1.15693 D11 -1.76452 -0.00091 -0.07132 -0.17010 -0.24134 -2.00586 D12 -2.87932 -0.00067 -0.07201 -0.12363 -0.19570 -3.07502 D13 0.28459 -0.00112 -0.07059 -0.16870 -0.23921 0.04537 D14 -0.76305 0.00002 -0.07468 -0.10944 -0.18420 -0.94726 D15 2.40086 -0.00043 -0.07326 -0.15452 -0.22772 2.17314 D16 1.21959 -0.00017 -0.11193 0.01448 -0.09740 1.12219 D17 -1.90308 -0.00034 -0.09702 -0.00215 -0.09917 -2.00225 D18 -0.86589 -0.00064 -0.10921 -0.00158 -0.11075 -0.97664 D19 2.29464 -0.00082 -0.09430 -0.01821 -0.11252 2.18211 D20 -2.92581 -0.00049 -0.11530 -0.00232 -0.11763 -3.04344 D21 0.23472 -0.00066 -0.10039 -0.01895 -0.11940 0.11531 D22 3.11756 0.00031 -0.01524 0.02614 0.01086 3.12842 D23 -0.03413 0.00038 -0.01188 0.03329 0.02137 -0.01276 D24 -0.00444 0.00013 0.00013 0.00899 0.00916 0.00472 D25 3.12706 0.00021 0.00349 0.01614 0.01967 -3.13646 D26 3.12251 0.00030 -0.01027 0.03321 0.02305 -3.13763 D27 -0.01490 -0.00008 -0.00405 0.00982 0.00587 -0.00903 D28 0.00408 -0.00016 -0.00867 -0.01353 -0.02231 -0.01823 D29 -3.13332 -0.00054 -0.00246 -0.03693 -0.03949 3.11037 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.568854 0.001800 NO RMS Displacement 0.115843 0.001200 NO Predicted change in Energy=-7.978927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871626 -1.079875 0.769695 2 1 0 1.664987 -1.315641 -0.272051 3 1 0 2.646385 -1.760550 1.109461 4 6 0 0.577503 -1.313569 1.596192 5 1 0 0.351204 -2.377041 1.593750 6 1 0 0.753295 -1.013841 2.623598 7 6 0 -0.589839 -0.549691 1.024404 8 1 0 -0.895969 -0.851942 0.036745 9 6 0 2.365228 0.341716 0.872002 10 1 0 1.641064 1.095614 0.616751 11 6 0 -1.216613 0.436027 1.630452 12 1 0 -2.037191 0.956154 1.172793 13 1 0 -0.934400 0.766255 2.613695 14 6 0 3.572215 0.691058 1.261983 15 1 0 3.872543 1.720419 1.320699 16 1 0 4.311868 -0.033678 1.551630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087897 0.000000 3 H 1.085822 1.752045 0.000000 4 C 1.553212 2.161703 2.171859 0.000000 5 H 2.161802 2.516706 2.425376 1.087285 0.000000 6 H 2.166098 3.050746 2.536528 1.084575 1.755158 7 C 2.530767 2.711405 3.456379 1.507693 2.132821 8 H 2.872064 2.620853 3.811110 2.194560 2.511102 9 C 1.508320 2.132141 2.134235 2.541728 3.459603 10 H 2.193012 2.569959 3.067752 2.809738 3.831135 11 C 3.546277 3.871883 4.474274 2.506214 3.220675 12 H 4.425693 4.577636 5.414830 3.488200 4.122115 13 H 3.831751 4.406658 4.633517 2.765291 3.545895 14 C 2.504107 3.165062 2.625034 3.619189 4.460741 15 H 3.485530 4.077722 3.696651 4.487569 5.409581 16 H 2.767802 3.460523 2.439556 3.947859 4.602171 6 7 8 9 10 6 H 0.000000 7 C 2.139361 0.000000 8 H 3.072148 1.077284 0.000000 9 C 2.739334 3.090348 3.571817 0.000000 10 H 3.043907 2.801810 3.250526 1.076071 0.000000 11 C 2.639885 1.315971 2.074025 3.662475 3.103057 12 H 3.711136 2.093900 2.421199 4.455256 3.722660 13 H 2.452989 2.091957 3.043141 3.755166 3.275558 14 C 3.564686 4.349551 4.883311 1.315653 2.075894 15 H 4.347807 5.015381 5.568149 2.091447 2.421863 16 H 3.843602 4.956911 5.485070 2.095763 3.046718 11 12 13 14 15 11 C 0.000000 12 H 1.073934 0.000000 13 H 1.074924 1.824393 0.000000 14 C 4.809749 5.616376 4.705567 0.000000 15 H 5.257862 5.960783 5.068429 1.073885 0.000000 16 H 5.548958 6.436912 5.412135 1.075278 1.822963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692884 -0.953912 -0.258338 2 1 0 0.537904 -1.300906 -1.277699 3 1 0 1.354124 -1.663639 0.229574 4 6 0 -0.677718 -0.935796 0.472134 5 1 0 -1.027551 -1.959649 0.579508 6 1 0 -0.544640 -0.524326 1.466763 7 6 0 -1.700556 -0.132199 -0.290212 8 1 0 -1.965948 -0.526855 -1.256832 9 6 0 1.342368 0.407110 -0.286970 10 1 0 0.733605 1.194643 -0.695783 11 6 0 -2.249550 0.986510 0.132727 12 1 0 -2.966396 1.527476 -0.456188 13 1 0 -2.004199 1.410737 1.089438 14 6 0 2.549829 0.672317 0.163193 15 1 0 2.964735 1.661964 0.122197 16 1 0 3.174822 -0.083629 0.603822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9908598 1.9414949 1.6598883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7813195344 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.009319 0.000722 -0.005879 Ang= 1.27 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=4722969. 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) = -231.692558221 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.001854632 -0.001681787 -0.000826042 2 1 -0.000123021 -0.000181615 0.000346229 3 1 -0.000895332 0.000308864 -0.000236982 4 6 0.001313319 0.000771797 0.001668651 5 1 -0.000001523 0.000739630 -0.000370437 6 1 -0.000035806 -0.000309165 -0.000412050 7 6 -0.000355474 -0.000570960 -0.001051394 8 1 -0.000375122 0.000163813 0.000094194 9 6 -0.002672519 0.000433368 0.000832622 10 1 0.001426878 0.000031185 -0.000809725 11 6 -0.000641167 0.001050545 0.000677786 12 1 0.000229854 -0.000491984 -0.000108492 13 1 -0.000089828 -0.000303996 -0.000141425 14 6 0.000899973 0.000342487 0.001496982 15 1 -0.000355357 -0.000155733 -0.000089001 16 1 -0.000179505 -0.000146449 -0.001070917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672519 RMS 0.000835490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342945 RMS 0.000475549 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= -7.32D-04 DEPred=-7.98D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 3.8528D+00 1.7916D+00 Trust test= 9.18D-01 RLast= 5.97D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00246 0.00352 0.01291 0.01361 Eigenvalues --- 0.02680 0.02715 0.02903 0.03756 0.04110 Eigenvalues --- 0.04478 0.05326 0.05391 0.09057 0.09719 Eigenvalues --- 0.12612 0.13088 0.15519 0.15986 0.15998 Eigenvalues --- 0.16008 0.16038 0.16479 0.20645 0.21447 Eigenvalues --- 0.22269 0.23546 0.28508 0.29736 0.31248 Eigenvalues --- 0.36995 0.37217 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37293 0.37441 0.39557 Eigenvalues --- 0.53283 0.55990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.33410701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08262 -0.08262 Iteration 1 RMS(Cart)= 0.03916584 RMS(Int)= 0.00082043 Iteration 2 RMS(Cart)= 0.00104052 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 -0.00027 0.00013 -0.00065 -0.00053 2.05530 R2 2.05191 -0.00091 0.00018 -0.00245 -0.00226 2.04964 R3 2.93514 0.00000 0.00068 -0.00138 -0.00070 2.93444 R4 2.85031 0.00021 -0.00040 -0.00174 -0.00213 2.84818 R5 2.05467 -0.00072 0.00026 -0.00163 -0.00138 2.05329 R6 2.04955 -0.00048 0.00004 -0.00140 -0.00136 2.04819 R7 2.84913 0.00108 -0.00020 0.00165 0.00146 2.85058 R8 2.03577 -0.00003 0.00011 0.00004 0.00015 2.03592 R9 2.48683 0.00063 -0.00032 0.00018 -0.00014 2.48669 R10 2.03348 -0.00075 -0.00004 -0.00100 -0.00104 2.03244 R11 2.48622 0.00045 -0.00003 0.00063 0.00060 2.48682 R12 2.02944 -0.00037 0.00009 -0.00100 -0.00091 2.02853 R13 2.03131 -0.00025 -0.00002 -0.00064 -0.00066 2.03065 R14 2.02935 -0.00025 0.00007 -0.00069 -0.00062 2.02873 R15 2.03198 -0.00031 0.00008 -0.00085 -0.00078 2.03120 A1 1.87477 -0.00012 0.00035 0.00127 0.00161 1.87637 A2 1.89513 0.00021 -0.00057 0.00355 0.00299 1.89812 A3 1.90855 0.00053 -0.00032 0.00510 0.00477 1.91332 A4 1.91100 -0.00012 0.00094 -0.00114 -0.00021 1.91078 A5 1.91357 0.00045 -0.00009 0.00235 0.00223 1.91581 A6 1.95884 -0.00092 -0.00027 -0.01061 -0.01088 1.94796 A7 1.89587 -0.00058 0.00066 -0.00323 -0.00257 1.89330 A8 1.90439 -0.00019 -0.00111 0.00337 0.00224 1.90664 A9 1.94665 0.00134 0.00016 0.00204 0.00218 1.94884 A10 1.88196 0.00024 0.00059 0.00034 0.00094 1.88290 A11 1.91087 -0.00070 0.00027 -0.00684 -0.00658 1.90429 A12 1.92275 -0.00015 -0.00053 0.00419 0.00365 1.92640 A13 2.01038 0.00035 -0.00107 0.00245 0.00131 2.01169 A14 2.18171 0.00007 0.00092 -0.00111 -0.00026 2.18145 A15 2.09097 -0.00042 0.00016 -0.00103 -0.00094 2.09003 A16 2.00865 0.00128 -0.00097 0.00565 0.00461 2.01326 A17 2.17802 -0.00087 0.00057 -0.00345 -0.00296 2.17506 A18 2.09632 -0.00040 0.00040 -0.00177 -0.00145 2.09487 A19 2.12992 -0.00044 0.00049 -0.00238 -0.00191 2.12800 A20 2.12507 0.00007 -0.00022 -0.00002 -0.00026 2.12481 A21 2.02820 0.00036 -0.00026 0.00240 0.00212 2.03033 A22 2.12621 -0.00013 0.00024 -0.00053 -0.00039 2.12582 A23 2.13168 -0.00036 0.00018 -0.00199 -0.00191 2.12977 A24 2.02523 0.00049 -0.00043 0.00282 0.00228 2.02751 D1 1.16395 -0.00014 0.00052 0.01159 0.01212 1.17607 D2 -3.07186 -0.00028 0.00098 0.01206 0.01304 -3.05882 D3 -0.94366 0.00028 -0.00034 0.02096 0.02062 -0.92304 D4 -0.87807 -0.00004 -0.00009 0.00869 0.00860 -0.86946 D5 1.16930 -0.00019 0.00037 0.00916 0.00953 1.17883 D6 -2.98569 0.00037 -0.00096 0.01806 0.01711 -2.96857 D7 -3.00730 0.00009 -0.00046 0.01364 0.01318 -2.99413 D8 -0.95994 -0.00006 0.00001 0.01411 0.01410 -0.94583 D9 1.16826 0.00050 -0.00132 0.02301 0.02169 1.18995 D10 1.15693 -0.00044 -0.01634 -0.07457 -0.09094 1.06600 D11 -2.00586 -0.00010 -0.01994 -0.05112 -0.07105 -2.07690 D12 -3.07502 -0.00002 -0.01617 -0.06867 -0.08485 3.12331 D13 0.04537 0.00033 -0.01976 -0.04523 -0.06497 -0.01959 D14 -0.94726 -0.00047 -0.01522 -0.07563 -0.09086 -1.03812 D15 2.17314 -0.00013 -0.01881 -0.05219 -0.07098 2.10216 D16 1.12219 -0.00030 -0.00805 -0.01838 -0.02643 1.09576 D17 -2.00225 -0.00053 -0.00819 -0.03948 -0.04768 -2.04993 D18 -0.97664 0.00003 -0.00915 -0.01111 -0.02026 -0.99690 D19 2.18211 -0.00020 -0.00930 -0.03220 -0.04151 2.14060 D20 -3.04344 0.00026 -0.00972 -0.00988 -0.01958 -3.06302 D21 0.11531 0.00003 -0.00986 -0.03097 -0.04084 0.07448 D22 3.12842 0.00024 0.00090 0.01435 0.01524 -3.13953 D23 -0.01276 -0.00005 0.00177 0.00201 0.00377 -0.00899 D24 0.00472 -0.00001 0.00076 -0.00769 -0.00692 -0.00220 D25 -3.13646 -0.00030 0.00162 -0.02002 -0.01839 3.12834 D26 -3.13763 -0.00017 0.00190 -0.01377 -0.01184 3.13372 D27 -0.00903 0.00064 0.00048 0.01553 0.01604 0.00701 D28 -0.01823 0.00021 -0.00184 0.01086 0.00899 -0.00924 D29 3.11037 0.00101 -0.00326 0.04016 0.03687 -3.13595 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.181602 0.001800 NO RMS Displacement 0.039181 0.001200 NO Predicted change in Energy=-1.164124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873625 -1.079067 0.747654 2 1 0 1.648554 -1.316043 -0.289697 3 1 0 2.645410 -1.765300 1.079082 4 6 0 0.591710 -1.291739 1.597816 5 1 0 0.360797 -2.353365 1.613083 6 1 0 0.783221 -0.978103 2.617471 7 6 0 -0.584975 -0.538596 1.028913 8 1 0 -0.892522 -0.843422 0.042403 9 6 0 2.375764 0.338640 0.845586 10 1 0 1.684241 1.095581 0.520651 11 6 0 -1.232846 0.426442 1.645805 12 1 0 -2.067017 0.929066 1.194337 13 1 0 -0.961130 0.747661 2.634591 14 6 0 3.565773 0.681256 1.290860 15 1 0 3.879734 1.706951 1.334513 16 1 0 4.283567 -0.048546 1.618729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087617 0.000000 3 H 1.084625 1.751888 0.000000 4 C 1.552840 2.163381 2.170491 0.000000 5 H 2.159039 2.520898 2.418766 1.086556 0.000000 6 H 2.166885 3.051988 2.540486 1.083854 1.754589 7 C 2.532968 2.707730 3.455822 1.508463 2.128174 8 H 2.864346 2.605902 3.800201 2.196188 2.513518 9 C 1.507192 2.134403 2.133962 2.531172 3.449062 10 H 2.194650 2.544379 3.069256 2.837817 3.852290 11 C 3.566987 3.883927 4.490632 2.506681 3.204387 12 H 4.445311 4.587847 5.429536 3.487635 4.104142 13 H 3.864363 4.429535 4.662801 2.765025 3.522404 14 C 2.501434 3.187960 2.622510 3.582176 4.425451 15 H 3.482926 4.093252 3.693959 4.457866 5.380212 16 H 2.761986 3.491695 2.433521 3.895610 4.549763 6 7 8 9 10 6 H 0.000000 7 C 2.142112 0.000000 8 H 3.075261 1.077361 0.000000 9 C 2.722055 3.093400 3.567081 0.000000 10 H 3.083611 2.842218 3.260086 1.075521 0.000000 11 C 2.642235 1.315900 2.073469 3.697313 3.197361 12 H 3.713013 2.092331 2.418286 4.495390 3.814908 13 H 2.453837 2.091448 3.042318 3.808241 3.404083 14 C 3.500852 4.334208 4.874390 1.315970 2.074860 15 H 4.294635 5.006945 5.563127 2.091232 2.419986 16 H 3.756858 4.928563 5.468869 2.094607 3.044880 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 H 1.074574 1.824891 0.000000 14 C 4.818471 5.639065 4.722591 0.000000 15 H 5.279686 5.999050 5.103371 1.073558 0.000000 16 H 5.536891 6.439391 5.401182 1.074867 1.823631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701068 -0.957514 -0.265416 2 1 0 0.530100 -1.319192 -1.276786 3 1 0 1.362941 -1.662571 0.225737 4 6 0 -0.657513 -0.913298 0.485327 5 1 0 -1.007410 -1.932519 0.624481 6 1 0 -0.509785 -0.475363 1.465699 7 6 0 -1.694916 -0.136078 -0.286156 8 1 0 -1.959122 -0.548782 -1.245623 9 6 0 1.351309 0.401224 -0.316859 10 1 0 0.776448 1.168700 -0.803953 11 6 0 -2.274548 0.969071 0.131295 12 1 0 -3.009858 1.482240 -0.458850 13 1 0 -2.044160 1.401862 1.087498 14 6 0 2.535135 0.683017 0.184065 15 1 0 2.958771 1.667070 0.115518 16 1 0 3.138867 -0.059980 0.672740 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0160013 1.9325622 1.6627553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7670183475 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= 9.75D-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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005555 0.000186 -0.002725 Ang= 0.71 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=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692626591 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 0.000423390 -0.000451880 0.000536600 2 1 -0.000084263 -0.000054099 0.000401826 3 1 -0.000248727 0.000040530 0.000135247 4 6 0.000311867 -0.000438063 -0.000319393 5 1 -0.000158032 -0.000100647 0.000013533 6 1 0.000001242 0.000001666 -0.000244031 7 6 -0.000712666 -0.000984220 0.000200253 8 1 0.000304194 0.000484440 -0.000143986 9 6 0.000055978 0.000507945 -0.001679539 10 1 0.000288597 0.000132006 0.000687651 11 6 -0.000705671 0.000334964 0.000602120 12 1 0.000075928 0.000007476 -0.000137781 13 1 0.000266101 0.000301488 -0.000233467 14 6 0.000774595 0.000276690 -0.000583591 15 1 -0.000341919 0.000050001 0.000559556 16 1 -0.000250613 -0.000108295 0.000205003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679539 RMS 0.000449788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930150 RMS 0.000316726 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 7 8 DE= -6.84D-05 DEPred=-1.16D-04 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 3.8528D+00 6.7085D-01 Trust test= 5.87D-01 RLast= 2.24D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00251 0.00349 0.01316 0.01587 Eigenvalues --- 0.02673 0.02729 0.03358 0.03647 0.04119 Eigenvalues --- 0.04921 0.05329 0.05410 0.09027 0.09605 Eigenvalues --- 0.12620 0.12947 0.15392 0.15859 0.15990 Eigenvalues --- 0.16010 0.16035 0.16075 0.20893 0.21290 Eigenvalues --- 0.22231 0.23262 0.28474 0.29738 0.31232 Eigenvalues --- 0.36856 0.37189 0.37224 0.37227 0.37230 Eigenvalues --- 0.37230 0.37248 0.37289 0.37493 0.38705 Eigenvalues --- 0.53041 0.55890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.90539568D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69819 0.33887 -0.03706 Iteration 1 RMS(Cart)= 0.00752086 RMS(Int)= 0.00003754 Iteration 2 RMS(Cart)= 0.00005621 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05530 -0.00035 0.00022 -0.00092 -0.00070 2.05460 R2 2.04964 -0.00016 0.00077 -0.00143 -0.00067 2.04898 R3 2.93444 0.00042 0.00051 0.00045 0.00096 2.93541 R4 2.84818 0.00093 0.00047 0.00164 0.00210 2.85028 R5 2.05329 0.00013 0.00053 -0.00059 -0.00006 2.05324 R6 2.04819 -0.00023 0.00043 -0.00091 -0.00048 2.04771 R7 2.85058 0.00057 -0.00053 0.00249 0.00196 2.85254 R8 2.03592 -0.00009 0.00000 -0.00013 -0.00013 2.03579 R9 2.48669 0.00076 -0.00010 0.00101 0.00091 2.48760 R10 2.03244 -0.00030 0.00030 -0.00115 -0.00085 2.03159 R11 2.48682 0.00028 -0.00019 0.00054 0.00035 2.48717 R12 2.02853 0.00000 0.00032 -0.00049 -0.00018 2.02835 R13 2.03065 -0.00006 0.00019 -0.00034 -0.00015 2.03050 R14 2.02873 -0.00003 0.00022 -0.00035 -0.00013 2.02860 R15 2.03120 -0.00003 0.00027 -0.00043 -0.00016 2.03104 A1 1.87637 0.00017 -0.00033 0.00083 0.00050 1.87688 A2 1.89812 -0.00040 -0.00116 -0.00021 -0.00138 1.89674 A3 1.91332 -0.00011 -0.00159 0.00237 0.00078 1.91410 A4 1.91078 -0.00034 0.00049 -0.00327 -0.00278 1.90800 A5 1.91581 -0.00014 -0.00072 0.00109 0.00039 1.91620 A6 1.94796 0.00079 0.00316 -0.00078 0.00239 1.95035 A7 1.89330 -0.00007 0.00107 -0.00168 -0.00060 1.89270 A8 1.90664 -0.00030 -0.00118 0.00063 -0.00054 1.90609 A9 1.94884 0.00077 -0.00059 0.00457 0.00399 1.95282 A10 1.88290 0.00012 -0.00002 -0.00015 -0.00017 1.88273 A11 1.90429 -0.00028 0.00211 -0.00434 -0.00224 1.90205 A12 1.92640 -0.00025 -0.00134 0.00076 -0.00058 1.92582 A13 2.01169 -0.00002 -0.00088 0.00141 0.00052 2.01222 A14 2.18145 0.00026 0.00049 0.00052 0.00100 2.18245 A15 2.09003 -0.00024 0.00035 -0.00191 -0.00156 2.08847 A16 2.01326 0.00053 -0.00182 0.00553 0.00367 2.01693 A17 2.17506 -0.00018 0.00115 -0.00261 -0.00149 2.17357 A18 2.09487 -0.00035 0.00062 -0.00293 -0.00234 2.09253 A19 2.12800 -0.00016 0.00080 -0.00212 -0.00133 2.12667 A20 2.12481 0.00010 -0.00002 0.00075 0.00072 2.12553 A21 2.03033 0.00007 -0.00076 0.00142 0.00066 2.03099 A22 2.12582 -0.00001 0.00023 -0.00037 -0.00014 2.12568 A23 2.12977 -0.00019 0.00066 -0.00188 -0.00121 2.12856 A24 2.02751 0.00021 -0.00088 0.00231 0.00143 2.02894 D1 1.17607 -0.00008 -0.00342 -0.00955 -0.01298 1.16309 D2 -3.05882 -0.00015 -0.00349 -0.01033 -0.01382 -3.07264 D3 -0.92304 -0.00016 -0.00638 -0.00590 -0.01227 -0.93531 D4 -0.86946 0.00013 -0.00264 -0.00859 -0.01124 -0.88070 D5 1.17883 0.00007 -0.00271 -0.00937 -0.01208 1.16675 D6 -2.96857 0.00006 -0.00559 -0.00494 -0.01053 -2.97911 D7 -2.99413 0.00002 -0.00418 -0.00722 -0.01140 -3.00553 D8 -0.94583 -0.00005 -0.00425 -0.00800 -0.01225 -0.95808 D9 1.18995 -0.00006 -0.00714 -0.00357 -0.01070 1.17925 D10 1.06600 0.00024 0.02011 -0.00306 0.01707 1.08307 D11 -2.07690 -0.00021 0.01250 -0.01340 -0.00091 -2.07781 D12 3.12331 0.00030 0.01836 0.00002 0.01838 -3.14149 D13 -0.01959 -0.00015 0.01074 -0.01032 0.00040 -0.01919 D14 -1.03812 0.00030 0.02060 -0.00388 0.01673 -1.02139 D15 2.10216 -0.00016 0.01298 -0.01422 -0.00126 2.10091 D16 1.09576 -0.00006 0.00437 -0.01120 -0.00685 1.08892 D17 -2.04993 0.00023 0.01071 -0.00334 0.00738 -2.04255 D18 -0.99690 -0.00027 0.00201 -0.00913 -0.00713 -1.00402 D19 2.14060 0.00002 0.00836 -0.00127 0.00709 2.14769 D20 -3.06302 -0.00009 0.00155 -0.00676 -0.00522 -3.06823 D21 0.07448 0.00020 0.00790 0.00110 0.00900 0.08348 D22 -3.13953 -0.00024 -0.00420 -0.00674 -0.01093 3.13273 D23 -0.00899 0.00025 -0.00034 -0.00029 -0.00063 -0.00962 D24 -0.00220 0.00006 0.00243 0.00145 0.00387 0.00167 D25 3.12834 0.00055 0.00628 0.00790 0.01417 -3.14068 D26 3.13372 0.00079 0.00443 0.01731 0.02172 -3.12774 D27 0.00701 0.00000 -0.00462 0.01254 0.00789 0.01490 D28 -0.00924 0.00032 -0.00354 0.00653 0.00301 -0.00623 D29 -3.13595 -0.00047 -0.01259 0.00175 -0.01082 3.13642 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.023087 0.001800 NO RMS Displacement 0.007501 0.001200 NO Predicted change in Energy=-3.816064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875728 -1.082583 0.748641 2 1 0 1.654254 -1.328260 -0.287069 3 1 0 2.646879 -1.764814 1.088543 4 6 0 0.591329 -1.295453 1.595933 5 1 0 0.358501 -2.356686 1.606576 6 1 0 0.782423 -0.986655 2.616873 7 6 0 -0.587105 -0.539937 1.031063 8 1 0 -0.891987 -0.836045 0.041148 9 6 0 2.375037 0.337877 0.837889 10 1 0 1.679977 1.094627 0.521663 11 6 0 -1.230641 0.428255 1.648582 12 1 0 -2.059262 0.937306 1.194322 13 1 0 -0.955048 0.751414 2.635577 14 6 0 3.563167 0.684408 1.285686 15 1 0 3.868865 1.711922 1.341718 16 1 0 4.281788 -0.043960 1.614654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087246 0.000000 3 H 1.084272 1.751625 0.000000 4 C 1.553351 2.162540 2.168646 0.000000 5 H 2.159021 2.514463 2.419782 1.086525 0.000000 6 H 2.166750 3.051173 2.533282 1.083601 1.754251 7 C 2.537671 2.717096 3.458652 1.509500 2.127431 8 H 2.867329 2.614066 3.805682 2.197416 2.515279 9 C 1.508304 2.135666 2.134955 2.534563 3.452241 10 H 2.197744 2.554425 3.071262 2.837550 3.851609 11 C 3.569602 3.892904 4.489805 2.508689 3.206716 12 H 4.445529 4.595378 5.427743 3.488859 4.106812 13 H 3.864889 4.435691 4.658175 2.767997 3.527682 14 C 2.501624 3.188783 2.622429 3.584400 4.429572 15 H 3.483331 4.098800 3.693920 4.455466 5.380184 16 H 2.760043 3.488540 2.431267 3.896931 4.554223 6 7 8 9 10 6 H 0.000000 7 C 2.142419 0.000000 8 H 3.075823 1.077294 0.000000 9 C 2.730492 3.095506 3.561788 0.000000 10 H 3.086623 2.840941 3.251673 1.075071 0.000000 11 C 2.644237 1.316383 2.072916 3.696797 3.191503 12 H 3.714896 2.091924 2.416012 4.488804 3.802515 13 H 2.457649 2.092232 3.042213 3.806857 3.395553 14 C 3.506714 4.334583 4.869193 1.316153 2.073262 15 H 4.293537 5.002304 5.554217 2.091260 2.417598 16 H 3.760142 4.928762 5.465461 2.094007 3.043096 11 12 13 14 15 11 C 0.000000 12 H 1.073358 0.000000 13 H 1.074497 1.825119 0.000000 14 C 4.814344 5.628855 4.716033 0.000000 15 H 5.267536 5.980338 5.085940 1.073488 0.000000 16 H 5.532723 6.430278 5.394382 1.074782 1.824315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703182 -0.960162 -0.262977 2 1 0 0.536012 -1.329436 -1.271835 3 1 0 1.363576 -1.660516 0.236049 4 6 0 -0.658657 -0.917128 0.482972 5 1 0 -1.010227 -1.936590 0.615765 6 1 0 -0.513296 -0.484788 1.465897 7 6 0 -1.696817 -0.135982 -0.285551 8 1 0 -1.955853 -0.539829 -1.250109 9 6 0 1.351659 0.400375 -0.321284 10 1 0 0.773241 1.169804 -0.800021 11 6 0 -2.272408 0.971466 0.132917 12 1 0 -3.000497 1.490629 -0.460761 13 1 0 -2.039097 1.404481 1.088222 14 6 0 2.533203 0.686040 0.183302 15 1 0 2.947987 1.674588 0.127585 16 1 0 3.137187 -0.055994 0.672940 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9851203 1.9345057 1.6622414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6978156914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000139 -0.000017 Ang= -0.03 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692657844 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000140225 0.000159104 -0.000320796 2 1 -0.000075862 -0.000120350 0.000093950 3 1 0.000043915 0.000012652 0.000052007 4 6 -0.000350577 -0.000254179 -0.000113995 5 1 0.000109524 -0.000197148 0.000081886 6 1 -0.000023672 0.000109015 -0.000039598 7 6 0.000436249 0.000265511 -0.000175171 8 1 -0.000000674 -0.000053229 0.000043097 9 6 -0.000128867 0.000080740 0.000255790 10 1 -0.000030208 -0.000039922 0.000001278 11 6 0.000082775 0.000130010 0.000103752 12 1 -0.000195103 -0.000121684 0.000046426 13 1 0.000024558 0.000010587 -0.000032668 14 6 0.000231865 0.000037843 0.000053851 15 1 0.000020924 -0.000002448 -0.000118995 16 1 -0.000004624 -0.000016501 0.000069186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436249 RMS 0.000145071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257044 RMS 0.000084430 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 7 8 9 DE= -3.13D-05 DEPred=-3.82D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 3.8528D+00 1.7969D-01 Trust test= 8.19D-01 RLast= 5.99D-02 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00253 0.00347 0.01317 0.01721 Eigenvalues --- 0.02712 0.02940 0.03433 0.03617 0.04328 Eigenvalues --- 0.04874 0.05327 0.05410 0.09050 0.09526 Eigenvalues --- 0.12661 0.13299 0.15168 0.15796 0.15991 Eigenvalues --- 0.16010 0.16040 0.16098 0.20725 0.21275 Eigenvalues --- 0.22303 0.23339 0.28542 0.29725 0.31076 Eigenvalues --- 0.36794 0.37161 0.37223 0.37228 0.37230 Eigenvalues --- 0.37236 0.37244 0.37292 0.37563 0.38524 Eigenvalues --- 0.52311 0.55867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.66294026D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78740 0.15023 0.06267 -0.00030 Iteration 1 RMS(Cart)= 0.00398108 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 -0.00005 0.00018 -0.00036 -0.00017 2.05442 R2 2.04898 0.00004 0.00028 -0.00022 0.00006 2.04904 R3 2.93541 -0.00010 -0.00016 -0.00019 -0.00035 2.93506 R4 2.85028 0.00010 -0.00032 0.00077 0.00045 2.85073 R5 2.05324 0.00017 0.00010 0.00028 0.00038 2.05362 R6 2.04771 -0.00001 0.00019 -0.00022 -0.00003 2.04768 R7 2.85254 -0.00015 -0.00051 0.00012 -0.00039 2.85216 R8 2.03579 -0.00002 0.00002 -0.00008 -0.00006 2.03573 R9 2.48760 0.00011 -0.00019 0.00046 0.00028 2.48788 R10 2.03159 -0.00001 0.00025 -0.00021 0.00003 2.03162 R11 2.48717 0.00023 -0.00011 0.00048 0.00037 2.48754 R12 2.02835 0.00007 0.00009 0.00006 0.00016 2.02851 R13 2.03050 -0.00002 0.00007 -0.00010 -0.00002 2.03048 R14 2.02860 0.00000 0.00007 -0.00007 0.00000 2.02860 R15 2.03104 0.00003 0.00008 -0.00002 0.00007 2.03111 A1 1.87688 0.00002 -0.00021 0.00019 -0.00001 1.87687 A2 1.89674 -0.00014 0.00010 -0.00063 -0.00053 1.89622 A3 1.91410 0.00014 -0.00047 0.00184 0.00137 1.91548 A4 1.90800 0.00000 0.00061 -0.00117 -0.00056 1.90744 A5 1.91620 -0.00010 -0.00022 -0.00050 -0.00072 1.91548 A6 1.95035 0.00007 0.00017 0.00025 0.00042 1.95077 A7 1.89270 -0.00002 0.00029 0.00009 0.00038 1.89308 A8 1.90609 0.00003 -0.00003 -0.00053 -0.00056 1.90553 A9 1.95282 -0.00013 -0.00098 0.00037 -0.00061 1.95222 A10 1.88273 -0.00001 -0.00002 0.00008 0.00006 1.88279 A11 1.90205 0.00018 0.00089 0.00084 0.00173 1.90378 A12 1.92582 -0.00004 -0.00011 -0.00084 -0.00094 1.92488 A13 2.01222 -0.00002 -0.00020 0.00022 0.00002 2.01224 A14 2.18245 -0.00003 -0.00019 -0.00003 -0.00022 2.18223 A15 2.08847 0.00005 0.00039 -0.00016 0.00023 2.08871 A16 2.01693 -0.00005 -0.00107 0.00104 -0.00002 2.01691 A17 2.17357 0.00000 0.00050 -0.00058 -0.00007 2.17350 A18 2.09253 0.00005 0.00059 -0.00048 0.00012 2.09265 A19 2.12667 -0.00001 0.00040 -0.00056 -0.00016 2.12651 A20 2.12553 -0.00001 -0.00014 0.00019 0.00005 2.12558 A21 2.03099 0.00002 -0.00027 0.00037 0.00010 2.03109 A22 2.12568 -0.00003 0.00005 -0.00022 -0.00016 2.12552 A23 2.12856 0.00002 0.00038 -0.00039 -0.00001 2.12856 A24 2.02894 0.00002 -0.00045 0.00061 0.00017 2.02911 D1 1.16309 0.00000 0.00200 0.00027 0.00227 1.16537 D2 -3.07264 -0.00001 0.00213 0.00012 0.00225 -3.07039 D3 -0.93531 -0.00013 0.00132 -0.00107 0.00025 -0.93506 D4 -0.88070 0.00005 0.00185 0.00104 0.00290 -0.87780 D5 1.16675 0.00004 0.00198 0.00089 0.00287 1.16962 D6 -2.97911 -0.00008 0.00117 -0.00029 0.00087 -2.97823 D7 -3.00553 0.00012 0.00160 0.00231 0.00391 -3.00162 D8 -0.95808 0.00011 0.00172 0.00216 0.00388 -0.95420 D9 1.17925 -0.00001 0.00092 0.00097 0.00188 1.18114 D10 1.08307 -0.00005 0.00198 0.00259 0.00457 1.08764 D11 -2.07781 0.00002 0.00455 0.00186 0.00641 -2.07140 D12 -3.14149 0.00000 0.00132 0.00363 0.00495 -3.13654 D13 -0.01919 0.00007 0.00389 0.00289 0.00679 -0.01241 D14 -1.02139 -0.00002 0.00206 0.00198 0.00403 -1.01736 D15 2.10091 0.00005 0.00463 0.00124 0.00587 2.10677 D16 1.08892 0.00009 0.00307 0.00070 0.00377 1.09269 D17 -2.04255 -0.00003 0.00138 -0.00375 -0.00238 -2.04493 D18 -1.00402 0.00009 0.00275 -0.00021 0.00254 -1.00148 D19 2.14769 -0.00004 0.00105 -0.00465 -0.00361 2.14409 D20 -3.06823 0.00001 0.00229 -0.00032 0.00197 -3.06626 D21 0.08348 -0.00011 0.00060 -0.00477 -0.00417 0.07931 D22 3.13273 0.00026 0.00138 0.00688 0.00826 3.14098 D23 -0.00962 0.00010 -0.00009 0.00472 0.00462 -0.00500 D24 0.00167 0.00013 -0.00039 0.00225 0.00186 0.00353 D25 -3.14068 -0.00003 -0.00186 0.00009 -0.00177 3.14074 D26 -3.12774 -0.00014 -0.00387 0.00117 -0.00270 -3.13045 D27 0.01490 -0.00009 -0.00268 -0.00074 -0.00342 0.01148 D28 -0.00623 -0.00007 -0.00121 0.00042 -0.00079 -0.00702 D29 3.13642 -0.00002 -0.00001 -0.00149 -0.00151 3.13491 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.014338 0.001800 NO RMS Displacement 0.003977 0.001200 NO Predicted change in Energy=-3.832638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875413 -1.081032 0.749470 2 1 0 1.654303 -1.326498 -0.286272 3 1 0 2.645884 -1.763893 1.089758 4 6 0 0.590536 -1.294462 1.595557 5 1 0 0.358875 -2.356140 1.607796 6 1 0 0.780617 -0.983710 2.616076 7 6 0 -0.587006 -0.539067 1.029211 8 1 0 -0.892876 -0.837633 0.040375 9 6 0 2.376183 0.339018 0.841051 10 1 0 1.680630 1.097173 0.529250 11 6 0 -1.232863 0.427474 1.647207 12 1 0 -2.065589 0.931639 1.194815 13 1 0 -0.957254 0.751758 2.633815 14 6 0 3.566986 0.683213 1.284096 15 1 0 3.874446 1.710221 1.339759 16 1 0 4.285618 -0.046644 1.609835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087154 0.000000 3 H 1.084306 1.751571 0.000000 4 C 1.553166 2.161922 2.168099 0.000000 5 H 2.159285 2.515112 2.418579 1.086727 0.000000 6 H 2.166164 3.050320 2.533289 1.083585 1.754440 7 C 2.536827 2.715513 3.457664 1.509296 2.128663 8 H 2.868011 2.614156 3.805520 2.197225 2.515860 9 C 1.508542 2.136799 2.134673 2.534970 3.452724 10 H 2.197957 2.557332 3.071088 2.836412 3.851709 11 C 3.569720 3.892362 4.489712 2.508488 3.206819 12 H 4.447547 4.596781 5.429079 3.488713 4.105858 13 H 3.864438 4.434668 4.657812 2.767788 3.527597 14 C 2.501960 3.188000 2.621932 3.587124 4.431074 15 H 3.483628 4.098130 3.693418 4.458432 5.382041 16 H 2.760303 3.486698 2.430670 3.900114 4.555555 6 7 8 9 10 6 H 0.000000 7 C 2.141551 0.000000 8 H 3.075086 1.077263 0.000000 9 C 2.728763 3.096277 3.565436 0.000000 10 H 3.081385 2.840672 3.256594 1.075088 0.000000 11 C 2.642773 1.316529 2.073160 3.699043 3.191671 12 H 3.713412 2.092034 2.416259 4.495074 3.808482 13 H 2.456086 2.092383 3.042407 3.807382 3.392187 14 C 3.509508 4.337578 4.873416 1.316347 2.073522 15 H 4.296280 5.006026 5.559435 2.091339 2.417764 16 H 3.765056 4.931742 5.468608 2.094208 3.043344 11 12 13 14 15 11 C 0.000000 12 H 1.073440 0.000000 13 H 1.074485 1.825236 0.000000 14 C 4.820352 5.638757 4.721777 0.000000 15 H 5.274900 5.992597 5.092991 1.073487 0.000000 16 H 5.538936 6.439496 5.401267 1.074817 1.824439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702649 -0.958653 -0.262776 2 1 0 0.535494 -1.327477 -1.271702 3 1 0 1.362446 -1.659649 0.236215 4 6 0 -0.659361 -0.916494 0.482528 5 1 0 -1.009906 -1.936316 0.616906 6 1 0 -0.514385 -0.482465 1.464748 7 6 0 -1.696812 -0.135548 -0.286753 8 1 0 -1.957545 -0.541286 -1.250023 9 6 0 1.352337 0.401679 -0.318448 10 1 0 0.773081 1.173320 -0.792627 11 6 0 -2.274763 0.970467 0.132717 12 1 0 -3.007828 1.485678 -0.458423 13 1 0 -2.040925 1.404262 1.087525 14 6 0 2.536817 0.683939 0.181659 15 1 0 2.953306 1.671768 0.125933 16 1 0 3.141066 -0.060171 0.667884 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0019867 1.9313228 1.6602648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6710120721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 -0.000035 0.000045 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660807 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000053259 -0.000010725 0.000006429 2 1 0.000010242 0.000025115 -0.000006161 3 1 0.000076723 -0.000002246 -0.000026364 4 6 -0.000013795 0.000125796 -0.000055411 5 1 -0.000017518 0.000030300 -0.000018925 6 1 -0.000009591 0.000013751 0.000030851 7 6 -0.000145911 -0.000104116 0.000130810 8 1 0.000028926 0.000044757 -0.000014910 9 6 0.000006336 0.000005318 0.000062456 10 1 -0.000003958 -0.000033699 -0.000036299 11 6 -0.000000427 -0.000093355 -0.000006137 12 1 0.000037405 0.000053661 -0.000032050 13 1 0.000013974 -0.000006046 -0.000019089 14 6 -0.000050448 -0.000048183 0.000064399 15 1 0.000001532 -0.000004171 -0.000043106 16 1 0.000013251 0.000003843 -0.000036493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145911 RMS 0.000049595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095644 RMS 0.000034465 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 7 8 9 10 DE= -2.96D-06 DEPred=-3.83D-06 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 3.8528D+00 6.2382D-02 Trust test= 7.73D-01 RLast= 2.08D-02 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00253 0.00344 0.01437 0.01751 Eigenvalues --- 0.02671 0.03174 0.03592 0.03634 0.04544 Eigenvalues --- 0.04968 0.05330 0.05409 0.09052 0.09775 Eigenvalues --- 0.12668 0.12923 0.15151 0.15847 0.15995 Eigenvalues --- 0.15997 0.16046 0.16095 0.20620 0.21276 Eigenvalues --- 0.22345 0.23504 0.28480 0.30552 0.31022 Eigenvalues --- 0.36832 0.37138 0.37215 0.37227 0.37230 Eigenvalues --- 0.37241 0.37258 0.37292 0.37547 0.38475 Eigenvalues --- 0.52767 0.55932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.34801166D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73445 0.20680 0.04298 0.01383 0.00195 Iteration 1 RMS(Cart)= 0.00121640 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 0.00000 0.00009 -0.00009 0.00000 2.05442 R2 2.04904 0.00005 0.00005 0.00008 0.00014 2.04918 R3 2.93506 0.00009 0.00003 0.00019 0.00023 2.93528 R4 2.85073 -0.00008 -0.00020 -0.00001 -0.00021 2.85052 R5 2.05362 -0.00003 -0.00008 0.00009 0.00001 2.05363 R6 2.04768 0.00003 0.00006 0.00002 0.00008 2.04776 R7 2.85216 -0.00002 -0.00003 -0.00010 -0.00013 2.85203 R8 2.03573 -0.00001 0.00002 -0.00003 -0.00001 2.03572 R9 2.48788 -0.00009 -0.00012 -0.00001 -0.00013 2.48775 R10 2.03162 -0.00001 0.00006 -0.00007 -0.00001 2.03161 R11 2.48754 -0.00005 -0.00013 0.00009 -0.00004 2.48750 R12 2.02851 0.00001 -0.00002 0.00006 0.00005 2.02855 R13 2.03048 -0.00002 0.00003 -0.00005 -0.00003 2.03045 R14 2.02860 -0.00001 0.00002 -0.00002 0.00000 2.02859 R15 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 A1 1.87687 -0.00001 -0.00006 0.00001 -0.00005 1.87681 A2 1.89622 0.00000 0.00019 -0.00031 -0.00012 1.89610 A3 1.91548 -0.00001 -0.00048 0.00023 -0.00024 1.91523 A4 1.90744 0.00007 0.00029 0.00024 0.00053 1.90798 A5 1.91548 -0.00003 0.00013 -0.00035 -0.00021 1.91526 A6 1.95077 -0.00002 -0.00008 0.00018 0.00010 1.95087 A7 1.89308 -0.00003 -0.00004 -0.00005 -0.00008 1.89300 A8 1.90553 -0.00001 0.00017 -0.00013 0.00004 1.90557 A9 1.95222 0.00010 -0.00011 0.00040 0.00029 1.95250 A10 1.88279 0.00002 -0.00004 0.00008 0.00004 1.88284 A11 1.90378 -0.00005 -0.00023 0.00011 -0.00012 1.90366 A12 1.92488 -0.00003 0.00024 -0.00041 -0.00017 1.92471 A13 2.01224 0.00001 -0.00003 0.00001 -0.00002 2.01222 A14 2.18223 -0.00001 -0.00002 0.00002 0.00001 2.18224 A15 2.08871 0.00000 0.00004 -0.00004 0.00000 2.08871 A16 2.01691 -0.00003 -0.00026 0.00005 -0.00021 2.01670 A17 2.17350 -0.00001 0.00014 -0.00016 -0.00002 2.17347 A18 2.09265 0.00004 0.00012 0.00014 0.00026 2.09291 A19 2.12651 0.00001 0.00014 -0.00007 0.00007 2.12658 A20 2.12558 -0.00002 -0.00005 -0.00004 -0.00009 2.12549 A21 2.03109 0.00001 -0.00009 0.00011 0.00002 2.03111 A22 2.12552 -0.00002 0.00005 -0.00015 -0.00009 2.12542 A23 2.12856 0.00001 0.00010 0.00000 0.00010 2.12865 A24 2.02911 0.00001 -0.00016 0.00015 -0.00001 2.02911 D1 1.16537 0.00001 -0.00004 0.00058 0.00054 1.16590 D2 -3.07039 0.00001 -0.00001 0.00058 0.00056 -3.06983 D3 -0.93506 0.00003 0.00034 0.00023 0.00057 -0.93449 D4 -0.87780 -0.00002 -0.00024 0.00061 0.00037 -0.87743 D5 1.16962 -0.00001 -0.00021 0.00061 0.00040 1.17002 D6 -2.97823 0.00000 0.00014 0.00026 0.00040 -2.97783 D7 -3.00162 -0.00001 -0.00056 0.00078 0.00021 -3.00141 D8 -0.95420 -0.00001 -0.00053 0.00077 0.00024 -0.95396 D9 1.18114 0.00001 -0.00018 0.00043 0.00024 1.18138 D10 1.08764 0.00000 -0.00040 0.00083 0.00043 1.08808 D11 -2.07140 0.00002 -0.00006 0.00223 0.00217 -2.06924 D12 -3.13654 -0.00004 -0.00068 0.00077 0.00010 -3.13645 D13 -0.01241 -0.00001 -0.00034 0.00217 0.00183 -0.01057 D14 -1.01736 0.00001 -0.00026 0.00095 0.00069 -1.01668 D15 2.10677 0.00004 0.00008 0.00234 0.00242 2.10920 D16 1.09269 -0.00004 0.00001 -0.00183 -0.00183 1.09086 D17 -2.04493 0.00001 0.00114 -0.00051 0.00063 -2.04429 D18 -1.00148 -0.00004 0.00028 -0.00210 -0.00182 -1.00330 D19 2.14409 0.00001 0.00141 -0.00077 0.00064 2.14473 D20 -3.06626 -0.00001 0.00032 -0.00202 -0.00170 -3.06796 D21 0.07931 0.00004 0.00145 -0.00069 0.00076 0.08008 D22 3.14098 -0.00009 -0.00181 -0.00049 -0.00230 3.13868 D23 -0.00500 -0.00002 -0.00129 0.00066 -0.00063 -0.00563 D24 0.00353 -0.00003 -0.00063 0.00089 0.00026 0.00379 D25 3.14074 0.00004 -0.00011 0.00204 0.00193 -3.14052 D26 -3.13045 -0.00005 -0.00042 -0.00154 -0.00196 -3.13241 D27 0.01148 0.00002 0.00018 -0.00038 -0.00020 0.01128 D28 -0.00702 -0.00002 -0.00007 -0.00009 -0.00016 -0.00718 D29 3.13491 0.00005 0.00053 0.00107 0.00160 3.13651 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004444 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-5.003648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875385 -1.080739 0.750321 2 1 0 1.654552 -1.325610 -0.285619 3 1 0 2.646161 -1.763550 1.090248 4 6 0 0.590065 -1.294640 1.595835 5 1 0 0.358742 -2.356401 1.607753 6 1 0 0.779544 -0.983967 2.616535 7 6 0 -0.587610 -0.539680 1.029368 8 1 0 -0.891979 -0.837001 0.039700 9 6 0 2.375994 0.339211 0.842487 10 1 0 1.680143 1.097287 0.531177 11 6 0 -1.233585 0.426871 1.647074 12 1 0 -2.065155 0.932201 1.193798 13 1 0 -0.958273 0.751058 2.633782 14 6 0 3.567537 0.683146 1.283678 15 1 0 3.875468 1.710074 1.338178 16 1 0 4.286915 -0.046845 1.607483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087153 0.000000 3 H 1.084378 1.751596 0.000000 4 C 1.553286 2.161935 2.168646 0.000000 5 H 2.159331 2.515256 2.419002 1.086733 0.000000 6 H 2.166330 3.050386 2.534080 1.083627 1.754506 7 C 2.537116 2.715542 3.458155 1.509228 2.128517 8 H 2.867524 2.613310 3.805335 2.197144 2.516281 9 C 1.508430 2.136523 2.134473 2.535064 3.452718 10 H 2.197712 2.556998 3.070853 2.836033 3.851373 11 C 3.569698 3.892021 4.490036 2.508371 3.206814 12 H 4.447072 4.595933 5.429023 3.488645 4.106280 13 H 3.864262 4.434220 4.658078 2.767591 3.527543 14 C 2.501827 3.187053 2.621578 3.588094 4.431730 15 H 3.483467 4.096896 3.693065 4.459660 5.382959 16 H 2.760279 3.485457 2.430367 3.901773 4.556818 6 7 8 9 10 6 H 0.000000 7 C 2.141401 0.000000 8 H 3.075006 1.077256 0.000000 9 C 2.728864 3.096825 3.564770 0.000000 10 H 3.080813 2.840873 3.255584 1.075083 0.000000 11 C 2.642537 1.316460 2.073094 3.699204 3.191315 12 H 3.713245 2.092035 2.416269 4.494314 3.807042 13 H 2.455731 2.092257 3.042299 3.807321 3.391469 14 C 3.511222 4.338804 4.872946 1.316326 2.073651 15 H 4.298465 5.007577 5.558973 2.091267 2.417894 16 H 3.768028 4.933366 5.468384 2.094248 3.043474 11 12 13 14 15 11 C 0.000000 12 H 1.073465 0.000000 13 H 1.074470 1.825255 0.000000 14 C 4.821670 5.638911 4.723383 0.000000 15 H 5.276784 5.993073 5.095425 1.073486 0.000000 16 H 5.540929 6.440377 5.403881 1.074822 1.824439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702653 -0.958142 -0.262696 2 1 0 0.535804 -1.325909 -1.272057 3 1 0 1.362700 -1.659506 0.235606 4 6 0 -0.659796 -0.916686 0.482093 5 1 0 -1.010121 -1.936693 0.615686 6 1 0 -0.515381 -0.483160 1.464664 7 6 0 -1.697323 -0.135654 -0.286864 8 1 0 -1.956419 -0.539921 -1.251187 9 6 0 1.352299 0.402137 -0.317111 10 1 0 0.772797 1.174113 -0.790432 11 6 0 -2.275225 0.970204 0.132866 12 1 0 -3.006882 1.486708 -0.458935 13 1 0 -2.041641 1.403438 1.087975 14 6 0 2.537663 0.683397 0.181407 15 1 0 2.954823 1.670908 0.125082 16 1 0 3.142691 -0.061519 0.665434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059809 1.9305986 1.6597449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6663436823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000018 0.000030 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661143 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000005893 -0.000025870 0.000037412 2 1 0.000009630 0.000013770 -0.000013516 3 1 -0.000017470 -0.000006346 -0.000005155 4 6 0.000013694 0.000001381 0.000038945 5 1 0.000003246 0.000023297 -0.000000245 6 1 -0.000000385 -0.000013031 0.000008576 7 6 0.000043122 0.000011028 -0.000058850 8 1 -0.000033103 -0.000018131 0.000013036 9 6 0.000026474 0.000011211 -0.000053560 10 1 -0.000001648 0.000000785 0.000025241 11 6 0.000003740 0.000037493 -0.000002971 12 1 0.000007459 -0.000006665 0.000003380 13 1 -0.000021184 -0.000027074 0.000012868 14 6 0.000001987 -0.000006934 -0.000035489 15 1 -0.000012410 0.000000176 0.000018780 16 1 -0.000017260 0.000004911 0.000011548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058850 RMS 0.000021399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040921 RMS 0.000012470 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -3.36D-07 DEPred=-5.00D-07 R= 6.71D-01 Trust test= 6.71D-01 RLast= 6.62D-03 DXMaxT set to 2.29D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00252 0.00335 0.01656 0.01774 Eigenvalues --- 0.03003 0.03475 0.03613 0.04090 0.04513 Eigenvalues --- 0.04927 0.05327 0.05411 0.09048 0.09674 Eigenvalues --- 0.12657 0.13239 0.15129 0.15753 0.15982 Eigenvalues --- 0.16000 0.16043 0.16135 0.20675 0.21205 Eigenvalues --- 0.22364 0.23733 0.28490 0.30454 0.30963 Eigenvalues --- 0.36803 0.37107 0.37184 0.37226 0.37236 Eigenvalues --- 0.37236 0.37266 0.37291 0.37660 0.38388 Eigenvalues --- 0.52622 0.56184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.74231307D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63160 0.27275 0.07764 0.01381 0.00420 Iteration 1 RMS(Cart)= 0.00047755 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05442 0.00001 0.00003 -0.00003 0.00001 2.05443 R2 2.04918 -0.00001 -0.00004 0.00002 -0.00002 2.04916 R3 2.93528 -0.00001 -0.00006 0.00002 -0.00004 2.93524 R4 2.85052 0.00001 0.00001 -0.00001 0.00000 2.85052 R5 2.05363 -0.00002 -0.00003 -0.00002 -0.00006 2.05357 R6 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R7 2.85203 0.00001 0.00004 -0.00004 0.00000 2.85203 R8 2.03572 0.00000 0.00001 -0.00001 0.00000 2.03572 R9 2.48775 0.00001 0.00001 0.00002 0.00002 2.48777 R10 2.03161 -0.00001 0.00002 -0.00002 0.00000 2.03161 R11 2.48750 -0.00003 -0.00003 -0.00001 -0.00004 2.48746 R12 2.02855 -0.00001 -0.00002 0.00000 -0.00002 2.02853 R13 2.03045 0.00000 0.00002 -0.00003 -0.00001 2.03044 R14 2.02859 0.00000 0.00001 -0.00002 -0.00001 2.02858 R15 2.03112 -0.00001 0.00000 -0.00002 -0.00003 2.03109 A1 1.87681 0.00000 0.00000 -0.00005 -0.00005 1.87677 A2 1.89610 0.00002 0.00011 -0.00005 0.00006 1.89615 A3 1.91523 -0.00002 -0.00008 -0.00005 -0.00012 1.91511 A4 1.90798 -0.00001 -0.00009 0.00018 0.00009 1.90807 A5 1.91526 0.00002 0.00013 0.00004 0.00017 1.91543 A6 1.95087 -0.00001 -0.00008 -0.00007 -0.00014 1.95073 A7 1.89300 0.00000 0.00002 -0.00007 -0.00005 1.89294 A8 1.90557 0.00001 0.00004 0.00010 0.00014 1.90571 A9 1.95250 -0.00002 -0.00013 0.00001 -0.00011 1.95239 A10 1.88284 -0.00001 -0.00002 -0.00003 -0.00005 1.88279 A11 1.90366 0.00000 -0.00005 0.00000 -0.00005 1.90361 A12 1.92471 0.00001 0.00015 -0.00002 0.00013 1.92483 A13 2.01222 0.00002 -0.00001 0.00012 0.00011 2.01233 A14 2.18224 -0.00002 0.00000 -0.00011 -0.00011 2.18213 A15 2.08871 0.00000 0.00001 0.00000 0.00001 2.08871 A16 2.01670 0.00000 -0.00001 0.00001 0.00000 2.01670 A17 2.17347 0.00000 0.00005 -0.00006 -0.00001 2.17347 A18 2.09291 -0.00001 -0.00006 0.00005 0.00000 2.09290 A19 2.12658 0.00000 0.00002 -0.00002 0.00000 2.12658 A20 2.12549 0.00000 0.00002 -0.00004 -0.00003 2.12547 A21 2.03111 0.00000 -0.00004 0.00006 0.00003 2.03113 A22 2.12542 0.00000 0.00005 -0.00008 -0.00002 2.12540 A23 2.12865 0.00000 -0.00001 -0.00001 -0.00001 2.12864 A24 2.02911 0.00001 -0.00005 0.00009 0.00004 2.02915 D1 1.16590 0.00000 -0.00023 0.00040 0.00017 1.16608 D2 -3.06983 0.00000 -0.00023 0.00039 0.00016 -3.06967 D3 -0.93449 0.00001 -0.00010 0.00044 0.00034 -0.93415 D4 -0.87743 0.00000 -0.00025 0.00039 0.00014 -0.87729 D5 1.17002 0.00000 -0.00024 0.00037 0.00013 1.17015 D6 -2.97783 0.00001 -0.00011 0.00043 0.00031 -2.97752 D7 -3.00141 -0.00001 -0.00030 0.00027 -0.00004 -3.00144 D8 -0.95396 -0.00001 -0.00030 0.00025 -0.00005 -0.95401 D9 1.18138 0.00000 -0.00017 0.00030 0.00013 1.18151 D10 1.08808 0.00001 -0.00052 0.00114 0.00062 1.08869 D11 -2.06924 -0.00001 -0.00110 0.00099 -0.00011 -2.06934 D12 -3.13645 0.00001 -0.00048 0.00107 0.00059 -3.13586 D13 -0.01057 -0.00001 -0.00106 0.00092 -0.00013 -0.01071 D14 -1.01668 0.00001 -0.00056 0.00128 0.00072 -1.01595 D15 2.10920 -0.00001 -0.00113 0.00113 0.00000 2.10920 D16 1.09086 0.00000 0.00055 -0.00104 -0.00049 1.09037 D17 -2.04429 -0.00002 0.00006 -0.00120 -0.00114 -2.04543 D18 -1.00330 0.00001 0.00064 -0.00096 -0.00032 -1.00362 D19 2.14473 -0.00001 0.00016 -0.00113 -0.00097 2.14376 D20 -3.06796 0.00001 0.00061 -0.00091 -0.00030 -3.06826 D21 0.08008 -0.00001 0.00013 -0.00108 -0.00095 0.07912 D22 3.13868 0.00001 0.00019 0.00004 0.00023 3.13891 D23 -0.00563 -0.00002 -0.00021 -0.00011 -0.00033 -0.00595 D24 0.00379 -0.00001 -0.00031 -0.00014 -0.00045 0.00334 D25 -3.14052 -0.00004 -0.00072 -0.00029 -0.00101 -3.14152 D26 -3.13241 0.00003 0.00064 0.00009 0.00073 -3.13167 D27 0.01128 -0.00001 0.00019 -0.00004 0.00015 0.01143 D28 -0.00718 0.00001 0.00004 -0.00006 -0.00002 -0.00720 D29 3.13651 -0.00002 -0.00041 -0.00020 -0.00060 3.13591 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001951 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-8.808020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875464 -1.080833 0.750351 2 1 0 1.654522 -1.325716 -0.285567 3 1 0 2.646128 -1.763786 1.090218 4 6 0 0.590176 -1.294266 1.595989 5 1 0 0.358683 -2.355956 1.608135 6 1 0 0.779652 -0.983444 2.616642 7 6 0 -0.587337 -0.539317 1.029166 8 1 0 -0.891502 -0.836575 0.039418 9 6 0 2.376184 0.339095 0.842247 10 1 0 1.680138 1.097212 0.531474 11 6 0 -1.233848 0.426765 1.647069 12 1 0 -2.065397 0.932034 1.193711 13 1 0 -0.959305 0.750234 2.634220 14 6 0 3.567747 0.683005 1.283341 15 1 0 3.875497 1.709958 1.338262 16 1 0 4.287102 -0.046996 1.607124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087156 0.000000 3 H 1.084370 1.751563 0.000000 4 C 1.553262 2.161961 2.168685 0.000000 5 H 2.159249 2.515293 2.418948 1.086702 0.000000 6 H 2.166410 3.050470 2.534292 1.083626 1.754449 7 C 2.536999 2.715304 3.458084 1.509228 2.128458 8 H 2.867262 2.612874 3.805092 2.197217 2.516417 9 C 1.508430 2.136436 2.134588 2.534921 3.452564 10 H 2.197713 2.557106 3.070935 2.835556 3.850950 11 C 3.569983 3.892166 4.490303 2.508311 3.206432 12 H 4.447313 4.596030 5.429238 3.488596 4.105945 13 H 3.864931 4.434729 4.658690 2.767453 3.526805 14 C 2.501804 3.186983 2.621729 3.587936 4.431576 15 H 3.483430 4.096933 3.693206 4.459274 5.382608 16 H 2.760231 3.485381 2.430505 3.901676 4.556729 6 7 8 9 10 6 H 0.000000 7 C 2.141492 0.000000 8 H 3.075128 1.077256 0.000000 9 C 2.728828 3.096612 3.564339 0.000000 10 H 3.080249 2.840311 3.254994 1.075082 0.000000 11 C 2.642527 1.316472 2.073107 3.699697 3.191453 12 H 3.713232 2.092035 2.416278 4.494747 3.807214 13 H 2.455590 2.092248 3.042295 3.808634 3.392433 14 C 3.511156 4.338594 4.872511 1.316305 2.073629 15 H 4.298014 5.007161 5.558426 2.091228 2.417843 16 H 3.768059 4.933211 5.468005 2.094208 3.043434 11 12 13 14 15 11 C 0.000000 12 H 1.073454 0.000000 13 H 1.074464 1.825255 0.000000 14 C 4.822165 5.639358 4.724785 0.000000 15 H 5.277059 5.993353 5.096655 1.073479 0.000000 16 H 5.541384 6.440780 5.405117 1.074807 1.824443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702779 -0.958152 -0.262596 2 1 0 0.535916 -1.325886 -1.271970 3 1 0 1.362766 -1.659594 0.235654 4 6 0 -0.659639 -0.916428 0.482186 5 1 0 -1.010020 -1.936365 0.615911 6 1 0 -0.515310 -0.482793 1.464721 7 6 0 -1.697037 -0.135565 -0.287119 8 1 0 -1.955818 -0.539787 -1.251544 9 6 0 1.352385 0.402141 -0.317162 10 1 0 0.772581 1.174206 -0.789968 11 6 0 -2.275699 0.969820 0.132845 12 1 0 -3.007370 1.486188 -0.459038 13 1 0 -2.043095 1.402470 1.088452 14 6 0 2.537713 0.683483 0.181339 15 1 0 2.954544 1.671152 0.125481 16 1 0 3.142787 -0.061392 0.665337 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073701 1.9303870 1.6597074 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6674153850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\gauche maybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000017 -0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661220 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 -0.000000125 -0.000000387 0.000002993 2 1 -0.000004185 -0.000001846 -0.000007679 3 1 -0.000006975 0.000004748 0.000003981 4 6 0.000010594 -0.000018069 -0.000005418 5 1 -0.000003992 -0.000002894 0.000001003 6 1 0.000000322 0.000001523 0.000000239 7 6 -0.000003084 0.000003989 0.000006404 8 1 -0.000000515 0.000002407 0.000000011 9 6 0.000007547 0.000000795 0.000003100 10 1 0.000004597 -0.000003896 -0.000000683 11 6 -0.000011063 0.000001954 -0.000005330 12 1 0.000001046 -0.000001117 0.000001697 13 1 0.000001395 0.000001919 0.000000530 14 6 0.000003595 0.000008194 -0.000000099 15 1 0.000002222 0.000002987 -0.000000671 16 1 -0.000001378 -0.000000307 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018069 RMS 0.000004810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019739 RMS 0.000005254 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -7.77D-08 DEPred=-8.81D-08 R= 8.82D-01 Trust test= 8.82D-01 RLast= 2.77D-03 DXMaxT set to 2.29D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00256 0.00328 0.01682 0.01764 Eigenvalues --- 0.03021 0.03529 0.03623 0.04191 0.04648 Eigenvalues --- 0.04930 0.05325 0.05411 0.09070 0.09792 Eigenvalues --- 0.12640 0.13038 0.15129 0.15792 0.15982 Eigenvalues --- 0.16002 0.16037 0.16120 0.20638 0.21655 Eigenvalues --- 0.22534 0.23905 0.28478 0.30463 0.31486 Eigenvalues --- 0.36799 0.37100 0.37179 0.37225 0.37231 Eigenvalues --- 0.37237 0.37284 0.37326 0.37761 0.38339 Eigenvalues --- 0.53213 0.56150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.63092726D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82637 0.11684 0.04825 0.00851 0.00003 Iteration 1 RMS(Cart)= 0.00017996 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05443 0.00001 0.00000 0.00002 0.00002 2.05445 R2 2.04916 -0.00001 -0.00001 -0.00001 -0.00001 2.04915 R3 2.93524 0.00001 0.00000 0.00002 0.00002 2.93526 R4 2.85052 0.00001 0.00001 0.00002 0.00003 2.85055 R5 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R6 2.04776 0.00000 0.00000 0.00001 0.00000 2.04776 R7 2.85203 0.00001 0.00001 0.00003 0.00004 2.85207 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R10 2.03161 -0.00001 0.00000 -0.00001 -0.00001 2.03160 R11 2.48746 0.00001 0.00001 0.00000 0.00000 2.48746 R12 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R13 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R14 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 A1 1.87677 0.00001 0.00001 0.00001 0.00002 1.87679 A2 1.89615 -0.00001 0.00000 -0.00002 -0.00001 1.89614 A3 1.91511 0.00000 0.00002 -0.00003 -0.00001 1.91510 A4 1.90807 -0.00001 -0.00004 -0.00002 -0.00006 1.90800 A5 1.91543 0.00000 -0.00001 0.00000 -0.00001 1.91542 A6 1.95073 0.00002 0.00002 0.00006 0.00008 1.95081 A7 1.89294 0.00000 0.00001 0.00000 0.00001 1.89296 A8 1.90571 0.00000 -0.00002 0.00001 -0.00002 1.90569 A9 1.95239 0.00001 0.00001 0.00004 0.00005 1.95243 A10 1.88279 0.00000 0.00001 -0.00001 0.00000 1.88278 A11 1.90361 0.00000 0.00000 -0.00002 -0.00002 1.90359 A12 1.92483 0.00000 0.00000 -0.00002 -0.00002 1.92481 A13 2.01233 0.00000 -0.00002 0.00001 -0.00001 2.01232 A14 2.18213 0.00001 0.00002 0.00003 0.00005 2.18218 A15 2.08871 -0.00001 0.00000 -0.00003 -0.00004 2.08868 A16 2.01670 -0.00001 0.00001 -0.00003 -0.00002 2.01668 A17 2.17347 0.00001 0.00000 0.00004 0.00005 2.17351 A18 2.09290 -0.00001 -0.00001 -0.00001 -0.00003 2.09288 A19 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A20 2.12547 0.00000 0.00001 -0.00001 0.00000 2.12547 A21 2.03113 0.00000 -0.00001 0.00000 0.00000 2.03113 A22 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A23 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A24 2.02915 0.00000 -0.00001 0.00001 0.00000 2.02915 D1 1.16608 0.00000 -0.00008 -0.00015 -0.00023 1.16585 D2 -3.06967 0.00000 -0.00008 -0.00016 -0.00023 -3.06990 D3 -0.93415 0.00000 -0.00009 -0.00015 -0.00024 -0.93440 D4 -0.87729 0.00000 -0.00007 -0.00014 -0.00021 -0.87750 D5 1.17015 0.00000 -0.00007 -0.00015 -0.00022 1.16993 D6 -2.97752 0.00000 -0.00008 -0.00014 -0.00023 -2.97774 D7 -3.00144 0.00000 -0.00004 -0.00017 -0.00021 -3.00165 D8 -0.95401 0.00000 -0.00004 -0.00017 -0.00021 -0.95421 D9 1.18151 0.00000 -0.00005 -0.00016 -0.00022 1.18129 D10 1.08869 0.00000 -0.00017 0.00001 -0.00016 1.08853 D11 -2.06934 0.00000 -0.00016 0.00010 -0.00006 -2.06940 D12 -3.13586 0.00000 -0.00015 0.00000 -0.00015 -3.13601 D13 -0.01071 0.00000 -0.00014 0.00009 -0.00005 -0.01076 D14 -1.01595 0.00000 -0.00020 0.00001 -0.00018 -1.01614 D15 2.10920 0.00000 -0.00019 0.00010 -0.00009 2.10911 D16 1.09037 0.00000 0.00016 -0.00017 -0.00002 1.09036 D17 -2.04543 0.00000 0.00018 -0.00025 -0.00007 -2.04550 D18 -1.00362 0.00000 0.00014 -0.00018 -0.00005 -1.00367 D19 2.14376 0.00000 0.00016 -0.00026 -0.00010 2.14366 D20 -3.06826 0.00000 0.00013 -0.00015 -0.00002 -3.06828 D21 0.07912 0.00000 0.00016 -0.00023 -0.00007 0.07905 D22 3.13891 0.00000 0.00002 0.00003 0.00005 3.13896 D23 -0.00595 0.00000 0.00005 0.00000 0.00006 -0.00590 D24 0.00334 0.00000 0.00005 -0.00005 0.00000 0.00334 D25 -3.14152 0.00000 0.00008 -0.00008 0.00000 -3.14152 D26 -3.13167 0.00000 0.00001 -0.00006 -0.00006 -3.13173 D27 0.01143 0.00000 0.00001 -0.00007 -0.00006 0.01137 D28 -0.00720 0.00000 0.00002 0.00003 0.00005 -0.00715 D29 3.13591 0.00000 0.00003 0.00002 0.00005 3.13595 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-4.499261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.531 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6417 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7275 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3241 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7461 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.7686 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4577 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1891 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8636 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8757 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.0688 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.2848 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2979 -DE/DX = 0.0 ! ! A14 A(4,7,11) 125.0269 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6744 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5483 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.5305 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9145 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8442 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.7803 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3753 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7764 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.962 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.8112 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.8792 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -53.523 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2649 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0447 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -170.5992 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -171.9701 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -54.6605 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.6956 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 62.3776 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -118.5645 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -179.6715 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -0.6135 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -58.2099 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 120.8481 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.4737 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -117.1947 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.5032 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 122.8284 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -175.7983 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 4.5333 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 179.8463 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -0.3411 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 0.1913 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.9961 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -179.4317 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 0.6548 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.4123 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.6742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875464 -1.080833 0.750351 2 1 0 1.654522 -1.325716 -0.285567 3 1 0 2.646128 -1.763786 1.090218 4 6 0 0.590176 -1.294266 1.595989 5 1 0 0.358683 -2.355956 1.608135 6 1 0 0.779652 -0.983444 2.616642 7 6 0 -0.587337 -0.539317 1.029166 8 1 0 -0.891502 -0.836575 0.039418 9 6 0 2.376184 0.339095 0.842247 10 1 0 1.680138 1.097212 0.531474 11 6 0 -1.233848 0.426765 1.647069 12 1 0 -2.065397 0.932034 1.193711 13 1 0 -0.959305 0.750234 2.634220 14 6 0 3.567747 0.683005 1.283341 15 1 0 3.875497 1.709958 1.338262 16 1 0 4.287102 -0.046996 1.607124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087156 0.000000 3 H 1.084370 1.751563 0.000000 4 C 1.553262 2.161961 2.168685 0.000000 5 H 2.159249 2.515293 2.418948 1.086702 0.000000 6 H 2.166410 3.050470 2.534292 1.083626 1.754449 7 C 2.536999 2.715304 3.458084 1.509228 2.128458 8 H 2.867262 2.612874 3.805092 2.197217 2.516417 9 C 1.508430 2.136436 2.134588 2.534921 3.452564 10 H 2.197713 2.557106 3.070935 2.835556 3.850950 11 C 3.569983 3.892166 4.490303 2.508311 3.206432 12 H 4.447313 4.596030 5.429238 3.488596 4.105945 13 H 3.864931 4.434729 4.658690 2.767453 3.526805 14 C 2.501804 3.186983 2.621729 3.587936 4.431576 15 H 3.483430 4.096933 3.693206 4.459274 5.382608 16 H 2.760231 3.485381 2.430505 3.901676 4.556729 6 7 8 9 10 6 H 0.000000 7 C 2.141492 0.000000 8 H 3.075128 1.077256 0.000000 9 C 2.728828 3.096612 3.564339 0.000000 10 H 3.080249 2.840311 3.254994 1.075082 0.000000 11 C 2.642527 1.316472 2.073107 3.699697 3.191453 12 H 3.713232 2.092035 2.416278 4.494747 3.807214 13 H 2.455590 2.092248 3.042295 3.808634 3.392433 14 C 3.511156 4.338594 4.872511 1.316305 2.073629 15 H 4.298014 5.007161 5.558426 2.091228 2.417843 16 H 3.768059 4.933211 5.468005 2.094208 3.043434 11 12 13 14 15 11 C 0.000000 12 H 1.073454 0.000000 13 H 1.074464 1.825255 0.000000 14 C 4.822165 5.639358 4.724785 0.000000 15 H 5.277059 5.993353 5.096655 1.073479 0.000000 16 H 5.541384 6.440780 5.405117 1.074807 1.824443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702779 -0.958152 -0.262596 2 1 0 0.535916 -1.325886 -1.271970 3 1 0 1.362766 -1.659594 0.235654 4 6 0 -0.659639 -0.916428 0.482186 5 1 0 -1.010020 -1.936365 0.615911 6 1 0 -0.515310 -0.482793 1.464721 7 6 0 -1.697037 -0.135565 -0.287119 8 1 0 -1.955818 -0.539787 -1.251544 9 6 0 1.352385 0.402141 -0.317162 10 1 0 0.772581 1.174206 -0.789968 11 6 0 -2.275699 0.969820 0.132845 12 1 0 -3.007370 1.486188 -0.459038 13 1 0 -2.043095 1.402470 1.088452 14 6 0 2.537713 0.683483 0.181339 15 1 0 2.954544 1.671152 0.125481 16 1 0 3.142787 -0.061392 0.665337 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073701 1.9303870 1.6597074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87430 0.94275 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01304 1.02701 1.04080 Alpha virt. eigenvalues -- 1.08679 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40008 1.40321 1.43621 Alpha virt. eigenvalues -- 1.44693 1.53740 1.59661 1.63880 1.66025 Alpha virt. eigenvalues -- 1.73924 1.77062 2.01322 2.08158 2.33008 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462646 0.383744 0.393968 0.248865 -0.044836 -0.041342 2 H 0.383744 0.514258 -0.023286 -0.048716 -0.000457 0.003157 3 H 0.393968 -0.023286 0.491664 -0.037501 -0.002192 -0.000744 4 C 0.248865 -0.048716 -0.037501 5.455972 0.386852 0.388733 5 H -0.044836 -0.000457 -0.002192 0.386852 0.503821 -0.021920 6 H -0.041342 0.003157 -0.000744 0.388733 -0.021920 0.489408 7 C -0.091492 -0.001455 0.003525 0.270162 -0.048689 -0.048852 8 H 0.000038 0.001978 -0.000037 -0.040628 -0.000655 0.002209 9 C 0.265651 -0.048371 -0.050607 -0.090488 0.004086 -0.000315 10 H -0.039529 -0.000048 0.002172 -0.001728 0.000020 0.000339 11 C 0.000615 0.000181 -0.000048 -0.078916 0.001061 0.001849 12 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 13 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002247 14 C -0.080374 0.000665 0.001973 0.000540 -0.000026 0.000863 15 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 16 H -0.001840 0.000083 0.002396 0.000013 -0.000001 0.000046 7 8 9 10 11 12 1 C -0.091492 0.000038 0.265651 -0.039529 0.000615 -0.000071 2 H -0.001455 0.001978 -0.048371 -0.000048 0.000181 0.000000 3 H 0.003525 -0.000037 -0.050607 0.002172 -0.000048 0.000001 4 C 0.270162 -0.040628 -0.090488 -0.001728 -0.078916 0.002579 5 H -0.048689 -0.000655 0.004086 0.000020 0.001061 -0.000063 6 H -0.048852 0.002209 -0.000315 0.000339 0.001849 0.000054 7 C 5.288918 0.397757 -0.000169 0.004261 0.541970 -0.051577 8 H 0.397757 0.460389 0.000154 0.000078 -0.041052 -0.002096 9 C -0.000169 0.000154 5.290753 0.394984 0.000109 0.000002 10 H 0.004261 0.000078 0.394984 0.441860 0.001676 0.000035 11 C 0.541970 -0.041052 0.000109 0.001676 5.195659 0.395993 12 H -0.051577 -0.002096 0.000002 0.000035 0.395993 0.466345 13 H -0.054380 0.002298 0.000067 0.000050 0.399411 -0.021369 14 C 0.000198 0.000000 0.544566 -0.038964 0.000054 0.000000 15 H 0.000001 0.000000 -0.051775 -0.001940 0.000000 0.000000 16 H -0.000001 0.000000 -0.054819 0.002189 0.000000 0.000000 13 14 15 16 1 C 0.000001 -0.080374 0.002671 -0.001840 2 H 0.000006 0.000665 -0.000066 0.000083 3 H 0.000000 0.001973 0.000058 0.002396 4 C -0.001786 0.000540 -0.000070 0.000013 5 H 0.000055 -0.000026 0.000001 -0.000001 6 H 0.002247 0.000863 -0.000011 0.000046 7 C -0.054380 0.000198 0.000001 -0.000001 8 H 0.002298 0.000000 0.000000 0.000000 9 C 0.000067 0.544566 -0.051775 -0.054819 10 H 0.000050 -0.038964 -0.001940 0.002189 11 C 0.399411 0.000054 0.000000 0.000000 12 H -0.021369 0.000000 0.000000 0.000000 13 H 0.464950 0.000004 0.000000 0.000000 14 C 0.000004 5.195735 0.396778 0.399799 15 H 0.000000 0.396778 0.467849 -0.021972 16 H 0.000000 0.399799 -0.021972 0.472545 Mulliken charges: 1 1 C -0.458712 2 H 0.218327 3 H 0.218659 4 C -0.453882 5 H 0.222943 6 H 0.224278 7 C -0.210176 8 H 0.219566 9 C -0.203828 10 H 0.234545 11 C -0.418561 12 H 0.210166 13 H 0.208447 14 C -0.421812 15 H 0.208476 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 4 C -0.006662 7 C 0.009391 9 C 0.030717 11 C 0.000052 14 C -0.011772 Electronic spatial extent (au): = 771.9881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= -0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0495 YY= -37.4370 ZZ= -39.2196 XY= -0.8901 XZ= 2.1016 YZ= 0.1639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4650 ZZ= -0.3176 XY= -0.8901 XZ= 2.1016 YZ= 0.1639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7512 YYY= 0.4743 ZZZ= -0.0850 XYY= 0.1299 XXY= 4.9226 XXZ= 1.0507 XZZ= -4.0063 YZZ= -0.8156 YYZ= 0.1332 XYZ= -1.8087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7599 YYYY= -212.9029 ZZZZ= -90.0037 XXXY= -11.2203 XXXZ= 30.2906 YYYX= 2.8039 YYYZ= -1.4212 ZZZX= 2.5797 ZZZY= 2.9711 XXYY= -148.5186 XXZZ= -145.8639 YYZZ= -50.9611 XXYZ= -1.2978 YYXZ= -0.0197 ZZXY= -3.3523 N-N= 2.176674153850D+02 E-N=-9.735517173455D+02 KE= 2.312811441231D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|LNW13|27-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.8754643577,-1.0808330589,0.7503508362|H,1.65452209 76,-1.3257157167,-0.2855669982|H,2.6461284764,-1.7637857719,1.09021795 78|C,0.5901755617,-1.2942659904,1.595988566|H,0.3586827464,-2.35595576 16,1.6081349805|H,0.7796523255,-0.9834440763,2.6166420998|C,-0.5873366 114,-0.5393172582,1.0291657346|H,-0.8915017939,-0.8365751975,0.0394178 515|C,2.376184402,0.339095302,0.8422474717|H,1.6801384173,1.0972123966 ,0.5314742595|C,-1.2338484251,0.4267653991,1.6470687795|H,-2.065396847 2,0.9320340277,1.1937106025|H,-0.9593054531,0.7502335457,2.6342202164| C,3.5677467561,0.683005478,1.2833409129|H,3.8754970923,1.7099578179,1. 3382618155|H,4.2871020177,-0.0469958055,1.6071236937||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6926612|RMSD=2.622e-009|RMSF=4.810e-006|Dip ole=-0.0519589,-0.1193058,-0.0320261|Quadrupole=-0.4125706,0.8128811,- 0.4003105,-1.0185723,1.4336718,0.5390397|PG=C01 [X(C6H10)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 17:38:55 2015.