Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25366 1.07035 1.20803 H 0.21772 1.35776 2.12955 H -1.31013 0.89546 1.27446 C 0.30506 1.44042 0. H 1.31789 1.80342 0. C -0.25366 1.07035 -1.20803 H 0.21772 1.35776 -2.12955 H -1.31013 0.89546 -1.27446 C 0.25366 -1.07035 1.20803 H -0.21772 -1.35776 2.12955 H 1.31013 -0.89546 1.27446 C -0.30506 -1.44042 0. H -1.31789 -1.80342 0. C 0.25366 -1.07035 -1.20803 H -0.21772 -1.35776 -2.12955 H 1.31013 -0.89546 -1.27446 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3815 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0759 estimate D2E/DX2 ! ! R6 R(4,6) 1.3815 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0742 estimate D2E/DX2 ! ! R11 R(9,11) 1.0729 estimate D2E/DX2 ! ! R12 R(9,12) 1.3815 estimate D2E/DX2 ! ! R13 R(12,13) 1.0759 estimate D2E/DX2 ! ! R14 R(12,14) 1.3815 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9978 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0657 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.1573 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.7392 estimate D2E/DX2 ! ! A5 A(3,1,9) 93.925 estimate D2E/DX2 ! ! A6 A(4,1,9) 99.6361 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1062 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.9606 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1062 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0657 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.7392 estimate D2E/DX2 ! ! A12 A(4,6,14) 99.6361 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9978 estimate D2E/DX2 ! ! A14 A(7,6,14) 99.1573 estimate D2E/DX2 ! ! A15 A(8,6,14) 93.925 estimate D2E/DX2 ! ! A16 A(1,9,10) 99.1573 estimate D2E/DX2 ! ! A17 A(1,9,11) 93.925 estimate D2E/DX2 ! ! A18 A(1,9,12) 99.6361 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9978 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0657 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.7392 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1062 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9606 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1062 estimate D2E/DX2 ! ! A25 A(6,14,12) 99.6361 estimate D2E/DX2 ! ! A26 A(6,14,15) 99.1573 estimate D2E/DX2 ! ! A27 A(6,14,16) 93.925 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0657 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.7392 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9978 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 14.4148 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.7255 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 167.6749 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -28.0144 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -92.1323 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 72.1784 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 59.3369 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.7737 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.8369 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.7737 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.8843 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 66.0525 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -177.8369 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 66.0525 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -55.0107 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -178.7255 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 28.0144 estimate D2E/DX2 ! ! D18 D(1,4,6,14) -72.1784 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -14.4148 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -167.6749 estimate D2E/DX2 ! ! D21 D(5,4,6,14) 92.1323 estimate D2E/DX2 ! ! D22 D(4,6,14,12) 55.0107 estimate D2E/DX2 ! ! D23 D(4,6,14,15) 177.8369 estimate D2E/DX2 ! ! D24 D(4,6,14,16) -66.0525 estimate D2E/DX2 ! ! D25 D(7,6,14,12) 177.8369 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.3369 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7737 estimate D2E/DX2 ! ! D28 D(8,6,14,12) -66.0525 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7737 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.8843 estimate D2E/DX2 ! ! D31 D(1,9,12,13) -92.1323 estimate D2E/DX2 ! ! D32 D(1,9,12,14) 72.1784 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 14.4148 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 178.7255 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 167.6749 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -28.0144 estimate D2E/DX2 ! ! D37 D(9,12,14,6) -72.1784 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -178.7255 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 28.0144 estimate D2E/DX2 ! ! D40 D(13,12,14,6) 92.1323 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -14.4148 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -167.6749 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253664 1.070353 1.208035 2 1 0 0.217716 1.357761 2.129553 3 1 0 -1.310127 0.895456 1.274459 4 6 0 0.305064 1.440417 0.000000 5 1 0 1.317892 1.803422 0.000000 6 6 0 -0.253664 1.070353 -1.208035 7 1 0 0.217716 1.357761 -2.129553 8 1 0 -1.310127 0.895456 -1.274459 9 6 0 0.253664 -1.070353 1.208035 10 1 0 -0.217716 -1.357761 2.129553 11 1 0 1.310127 -0.895456 1.274459 12 6 0 -0.305064 -1.440417 0.000000 13 1 0 -1.317892 -1.803422 0.000000 14 6 0 0.253664 -1.070353 -1.208035 15 1 0 -0.217716 -1.357761 -2.129553 16 1 0 1.310127 -0.895456 -1.274459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.072900 1.810861 0.000000 4 C 1.381475 2.132946 2.128396 0.000000 5 H 2.113416 2.438031 3.058616 1.075915 0.000000 6 C 2.416069 3.382942 2.703605 1.381475 2.113416 7 H 3.382942 4.259106 3.759698 2.132946 2.438031 8 H 2.703605 3.759698 2.548918 2.128396 3.058616 9 C 2.200000 2.597350 2.512819 2.786746 3.294011 10 H 2.597350 2.750212 2.646041 3.555010 4.109278 11 H 2.512819 2.646041 3.173814 2.844416 2.984669 12 C 2.786746 3.555010 2.844416 2.944735 3.627186 13 H 3.294011 4.109278 2.984669 3.627186 4.467290 14 C 3.267628 4.127532 3.531660 2.786746 3.294011 15 H 4.127532 5.069877 4.225831 3.555010 4.109278 16 H 3.531660 4.225831 4.070636 2.844416 2.984669 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.072900 1.810861 0.000000 9 C 3.267628 4.127532 3.531660 0.000000 10 H 4.127532 5.069877 4.225831 1.074244 0.000000 11 H 3.531660 4.225831 4.070636 1.072900 1.810861 12 C 2.786746 3.555010 2.844416 1.381475 2.132946 13 H 3.294011 4.109278 2.984669 2.113416 2.438031 14 C 2.200000 2.597350 2.512819 2.416069 3.382942 15 H 2.597350 2.750212 2.646041 3.382942 4.259106 16 H 2.512819 2.646041 3.173814 2.703605 3.759698 11 12 13 14 15 11 H 0.000000 12 C 2.128396 0.000000 13 H 3.058616 1.075915 0.000000 14 C 2.703605 1.381475 2.113416 0.000000 15 H 3.759698 2.132946 2.438031 1.074244 0.000000 16 H 2.548918 2.128396 3.058616 1.072900 1.810861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.100000 1.208035 2 1 0 0.524953 1.270960 2.129553 3 1 0 -1.068321 1.173441 1.274459 4 6 0 0.629007 1.331246 0.000000 5 1 0 1.698248 1.450905 0.000000 6 6 0 0.000000 1.100000 -1.208035 7 1 0 0.524953 1.270960 -2.129553 8 1 0 -1.068321 1.173441 -1.274459 9 6 0 0.000000 -1.100000 1.208035 10 1 0 -0.524953 -1.270960 2.129553 11 1 0 1.068321 -1.173441 1.274459 12 6 0 -0.629007 -1.331246 0.000000 13 1 0 -1.698248 -1.450905 0.000000 14 6 0 0.000000 -1.100000 -1.208035 15 1 0 -0.524953 -1.270960 -2.129553 16 1 0 1.068321 -1.173441 -1.274459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612805 3.6637604 2.3300174 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7129739953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.615185029 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17055 -11.16989 -11.16964 -11.16940 -11.15293 Alpha occ. eigenvalues -- -11.15291 -1.08952 -1.03940 -0.94003 -0.87940 Alpha occ. eigenvalues -- -0.75814 -0.74725 -0.65313 -0.63691 -0.60328 Alpha occ. eigenvalues -- -0.57876 -0.52967 -0.51248 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47968 -0.30267 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16890 0.28186 0.28802 0.31320 Alpha virt. eigenvalues -- 0.31963 0.32715 0.32981 0.37702 0.38165 Alpha virt. eigenvalues -- 0.38740 0.38756 0.41740 0.53956 0.53990 Alpha virt. eigenvalues -- 0.58235 0.58619 0.87529 0.88085 0.88567 Alpha virt. eigenvalues -- 0.93223 0.98210 0.99647 1.06221 1.07143 Alpha virt. eigenvalues -- 1.07223 1.08337 1.11644 1.13232 1.18318 Alpha virt. eigenvalues -- 1.24296 1.29994 1.30324 1.31631 1.33887 Alpha virt. eigenvalues -- 1.34736 1.38120 1.40397 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46207 1.51087 1.60775 1.64763 1.65636 Alpha virt. eigenvalues -- 1.75765 1.86341 1.97259 2.23398 2.26185 Alpha virt. eigenvalues -- 2.66260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304077 0.389691 0.397092 0.441343 -0.040883 -0.106006 2 H 0.389691 0.470875 -0.023626 -0.046040 -0.002133 0.003060 3 H 0.397092 -0.023626 0.469779 -0.051707 0.002196 0.000587 4 C 0.441343 -0.046040 -0.051707 5.272695 0.405851 0.441343 5 H -0.040883 -0.002133 0.002196 0.405851 0.464211 -0.040883 6 C -0.106006 0.003060 0.000587 0.441343 -0.040883 5.304077 7 H 0.003060 -0.000058 -0.000016 -0.046040 -0.002133 0.389691 8 H 0.000587 -0.000016 0.001817 -0.051707 0.002196 0.397092 9 C 0.096390 -0.006585 -0.011848 -0.036291 0.000131 -0.016851 10 H -0.006585 -0.000046 -0.000246 0.000511 -0.000007 0.000124 11 H -0.011848 -0.000246 0.000524 -0.003743 0.000266 0.000322 12 C -0.036291 0.000511 -0.003743 -0.038444 0.000026 -0.036291 13 H 0.000131 -0.000007 0.000266 0.000026 0.000003 0.000131 14 C -0.016851 0.000124 0.000322 -0.036291 0.000131 0.096390 15 H 0.000124 0.000000 -0.000005 0.000511 -0.000007 -0.006585 16 H 0.000322 -0.000005 0.000002 -0.003743 0.000266 -0.011848 7 8 9 10 11 12 1 C 0.003060 0.000587 0.096390 -0.006585 -0.011848 -0.036291 2 H -0.000058 -0.000016 -0.006585 -0.000046 -0.000246 0.000511 3 H -0.000016 0.001817 -0.011848 -0.000246 0.000524 -0.003743 4 C -0.046040 -0.051707 -0.036291 0.000511 -0.003743 -0.038444 5 H -0.002133 0.002196 0.000131 -0.000007 0.000266 0.000026 6 C 0.389691 0.397092 -0.016851 0.000124 0.000322 -0.036291 7 H 0.470875 -0.023626 0.000124 0.000000 -0.000005 0.000511 8 H -0.023626 0.469779 0.000322 -0.000005 0.000002 -0.003743 9 C 0.000124 0.000322 5.304077 0.389691 0.397092 0.441343 10 H 0.000000 -0.000005 0.389691 0.470875 -0.023626 -0.046040 11 H -0.000005 0.000002 0.397092 -0.023626 0.469779 -0.051707 12 C 0.000511 -0.003743 0.441343 -0.046040 -0.051707 5.272695 13 H -0.000007 0.000266 -0.040883 -0.002133 0.002196 0.405851 14 C -0.006585 -0.011848 -0.106006 0.003060 0.000587 0.441343 15 H -0.000046 -0.000246 0.003060 -0.000058 -0.000016 -0.046040 16 H -0.000246 0.000524 0.000587 -0.000016 0.001817 -0.051707 13 14 15 16 1 C 0.000131 -0.016851 0.000124 0.000322 2 H -0.000007 0.000124 0.000000 -0.000005 3 H 0.000266 0.000322 -0.000005 0.000002 4 C 0.000026 -0.036291 0.000511 -0.003743 5 H 0.000003 0.000131 -0.000007 0.000266 6 C 0.000131 0.096390 -0.006585 -0.011848 7 H -0.000007 -0.006585 -0.000046 -0.000246 8 H 0.000266 -0.011848 -0.000246 0.000524 9 C -0.040883 -0.106006 0.003060 0.000587 10 H -0.002133 0.003060 -0.000058 -0.000016 11 H 0.002196 0.000587 -0.000016 0.001817 12 C 0.405851 0.441343 -0.046040 -0.051707 13 H 0.464211 -0.040883 -0.002133 0.002196 14 C -0.040883 5.304077 0.389691 0.397092 15 H -0.002133 0.389691 0.470875 -0.023626 16 H 0.002196 0.397092 -0.023626 0.469779 Mulliken charges: 1 1 C -0.414354 2 H 0.214500 3 H 0.218607 4 C -0.248274 5 H 0.210768 6 C -0.414354 7 H 0.214500 8 H 0.218607 9 C -0.414354 10 H 0.214500 11 H 0.218607 12 C -0.248274 13 H 0.210768 14 C -0.414354 15 H 0.214500 16 H 0.218607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 4 C -0.037506 6 C 0.018753 9 C 0.018753 12 C -0.037506 14 C 0.018753 Electronic spatial extent (au): = 594.6699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1482 YY= -44.4418 ZZ= -35.6174 XY= 0.0472 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5876 YY= -5.7060 ZZ= 3.1184 XY= 0.0472 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.2744 YYYY= -431.8595 ZZZZ= -307.7130 XXXY= -30.2001 XXXZ= 0.0000 YYYX= -34.9867 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.2010 XXZZ= -69.4621 YYZZ= -115.7334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.0011 N-N= 2.277129739953D+02 E-N=-9.936974540732D+02 KE= 2.311144445555D+02 Symmetry AG KE= 7.469733492277D+01 Symmetry BG KE= 3.950918691126D+01 Symmetry AU KE= 4.126193685430D+01 Symmetry BU KE= 7.564598586719D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002620531 -0.010969830 -0.000183906 2 1 0.000031933 0.000026808 -0.000027936 3 1 -0.000009232 -0.000023290 0.000030619 4 6 -0.000089907 -0.000081058 0.000000000 5 1 0.000049052 0.000019457 0.000000000 6 6 0.002620531 -0.010969830 0.000183906 7 1 0.000031933 0.000026808 0.000027936 8 1 -0.000009232 -0.000023290 -0.000030619 9 6 -0.002620531 0.010969830 -0.000183906 10 1 -0.000031933 -0.000026808 -0.000027936 11 1 0.000009232 0.000023290 0.000030619 12 6 0.000089907 0.000081058 0.000000000 13 1 -0.000049052 -0.000019457 0.000000000 14 6 -0.002620531 0.010969830 0.000183906 15 1 -0.000031933 -0.000026808 0.000027936 16 1 0.000009232 0.000023290 -0.000030619 ------------------------------------------------------------------- Cartesian Forces: Max 0.010969830 RMS 0.003256416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011305544 RMS 0.001704888 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253375 1.069156 1.207996 2 1 0 0.218093 1.356285 2.129556 3 1 0 -1.309829 0.894211 1.274439 4 6 0 0.305152 1.439787 0.000031 5 1 0 1.317964 1.802837 0.000080 6 6 0 -0.253743 1.070240 -1.208073 7 1 0 0.217523 1.357970 -2.129550 8 1 0 -1.310200 0.895296 -1.274479 9 6 0 0.253375 -1.069156 1.207996 10 1 0 -0.218093 -1.356285 2.129556 11 1 0 1.309829 -0.894211 1.274439 12 6 0 -0.305152 -1.439787 0.000031 13 1 0 -1.317964 -1.802837 0.000080 14 6 0 0.253743 -1.070240 -1.208073 15 1 0 -0.217523 -1.357970 -2.129550 16 1 0 1.310200 -0.895296 -1.274479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.072900 1.810879 0.000000 4 C 1.381484 2.132939 2.128364 0.000000 5 H 2.113399 2.437990 3.058576 1.075915 0.000000 6 C 2.416069 3.382931 2.703548 1.381465 2.113433 7 H 3.382953 4.259107 3.759657 2.132953 2.438073 8 H 2.703661 3.759740 2.548918 2.128429 3.058656 9 C 2.197537 2.594857 2.510544 2.785077 3.292530 10 H 2.594857 2.747416 2.643453 3.553404 4.107821 11 H 2.510544 2.643453 3.171918 2.842717 2.982973 12 C 2.785077 3.553404 2.842717 2.943539 3.626171 13 H 3.292530 4.107821 2.982973 3.626171 4.466430 14 C 3.266737 4.126629 3.530821 2.786108 3.293443 15 H 4.126916 5.069214 4.225233 3.554680 4.108983 16 H 3.530796 4.224899 4.069874 2.843785 2.984038 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.072900 1.810843 0.000000 9 C 3.266737 4.126916 3.530796 0.000000 10 H 4.126629 5.069214 4.224899 1.074244 0.000000 11 H 3.530821 4.225233 4.069874 1.072900 1.810879 12 C 2.786108 3.554680 2.843785 1.381484 2.132939 13 H 3.293443 4.108983 2.984038 2.113399 2.437990 14 C 2.199817 2.597428 2.512700 2.416069 3.382931 15 H 2.597428 2.750562 2.646185 3.382953 4.259107 16 H 2.512700 2.646185 3.173754 2.703661 3.759740 11 12 13 14 15 11 H 0.000000 12 C 2.128364 0.000000 13 H 3.058576 1.075915 0.000000 14 C 2.703548 1.381465 2.113433 0.000000 15 H 3.759657 2.132953 2.438073 1.074244 0.000000 16 H 2.548918 2.128429 3.058656 1.072900 1.810843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000054 1.098769 1.208006 2 1 0 0.525036 1.269413 2.129566 3 1 0 -1.068266 1.172209 1.274449 4 6 0 0.629007 1.330584 0.000041 5 1 0 1.698248 1.450243 0.000090 6 6 0 -0.000054 1.099909 -1.208063 7 1 0 0.524870 1.271184 -2.129540 8 1 0 -1.068376 1.173351 -1.274469 9 6 0 -0.000054 -1.098769 1.208006 10 1 0 -0.525036 -1.269413 2.129566 11 1 0 1.068266 -1.172209 1.274449 12 6 0 -0.629007 -1.330584 0.000041 13 1 0 -1.698248 -1.450243 0.000090 14 6 0 0.000054 -1.099909 -1.208063 15 1 0 -0.524870 -1.271184 -2.129540 16 1 0 1.068376 -1.173351 -1.274469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613459 3.6671891 2.3313868 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7523627530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241362 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002558344 -0.011159338 -0.000055779 2 1 0.000012200 0.000069783 -0.000026737 3 1 -0.000027656 0.000059964 0.000042700 4 6 -0.000095784 0.000051657 -0.000277593 5 1 0.000050654 0.000016733 -0.000008082 6 6 0.002661906 -0.010769902 0.000324098 7 1 0.000044357 0.000010756 0.000027936 8 1 -0.000003109 -0.000037934 -0.000026543 9 6 -0.002558344 0.011159338 -0.000055779 10 1 -0.000012200 -0.000069783 -0.000026737 11 1 0.000027656 -0.000059964 0.000042700 12 6 0.000095784 -0.000051657 -0.000277593 13 1 -0.000050654 -0.000016733 -0.000008082 14 6 -0.002661906 0.010769902 0.000324098 15 1 -0.000044357 -0.000010756 0.000027936 16 1 0.000003109 0.000037934 -0.000026543 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159338 RMS 0.003255568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227569 RMS 0.001687260 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253743 1.070240 1.208073 2 1 0 0.217523 1.357970 2.129550 3 1 0 -1.310200 0.895296 1.274479 4 6 0 0.305152 1.439787 -0.000031 5 1 0 1.317964 1.802837 -0.000080 6 6 0 -0.253375 1.069156 -1.207996 7 1 0 0.218093 1.356285 -2.129556 8 1 0 -1.309829 0.894211 -1.274439 9 6 0 0.253743 -1.070240 1.208073 10 1 0 -0.217523 -1.357970 2.129550 11 1 0 1.310200 -0.895296 1.274479 12 6 0 -0.305152 -1.439787 -0.000031 13 1 0 -1.317964 -1.802837 -0.000080 14 6 0 0.253375 -1.069156 -1.207996 15 1 0 -0.218093 -1.356285 -2.129556 16 1 0 1.309829 -0.894211 -1.274439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.072900 1.810843 0.000000 4 C 1.381465 2.132953 2.128429 0.000000 5 H 2.113433 2.438073 3.058656 1.075915 0.000000 6 C 2.416069 3.382953 2.703661 1.381484 2.113399 7 H 3.382931 4.259107 3.759740 2.132939 2.437990 8 H 2.703548 3.759657 2.548918 2.128364 3.058576 9 C 2.199817 2.597428 2.512700 2.786108 3.293443 10 H 2.597428 2.750562 2.646185 3.554680 4.108983 11 H 2.512700 2.646185 3.173754 2.843785 2.984038 12 C 2.786108 3.554680 2.843785 2.943539 3.626171 13 H 3.293443 4.108983 2.984038 3.626171 4.466430 14 C 3.266737 4.126916 3.530796 2.785077 3.292530 15 H 4.126629 5.069214 4.224899 3.553404 4.107821 16 H 3.530821 4.225233 4.069874 2.842717 2.982973 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.072900 1.810879 0.000000 9 C 3.266737 4.126629 3.530821 0.000000 10 H 4.126916 5.069214 4.225233 1.074244 0.000000 11 H 3.530796 4.224899 4.069874 1.072900 1.810843 12 C 2.785077 3.553404 2.842717 1.381465 2.132953 13 H 3.292530 4.107821 2.982973 2.113433 2.438073 14 C 2.197537 2.594857 2.510544 2.416069 3.382953 15 H 2.594857 2.747416 2.643453 3.382931 4.259107 16 H 2.510544 2.643453 3.171918 2.703548 3.759657 11 12 13 14 15 11 H 0.000000 12 C 2.128429 0.000000 13 H 3.058656 1.075915 0.000000 14 C 2.703661 1.381484 2.113399 0.000000 15 H 3.759740 2.132939 2.437990 1.074244 0.000000 16 H 2.548918 2.128364 3.058576 1.072900 1.810879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000054 1.099909 1.208063 2 1 0 0.524870 1.271184 2.129540 3 1 0 -1.068376 1.173351 1.274469 4 6 0 0.629007 1.330584 -0.000041 5 1 0 1.698248 1.450243 -0.000090 6 6 0 0.000054 1.098769 -1.208006 7 1 0 0.525036 1.269413 -2.129566 8 1 0 -1.068266 1.172209 -1.274449 9 6 0 0.000054 -1.099909 1.208063 10 1 0 -0.524870 -1.271184 2.129540 11 1 0 1.068376 -1.173351 1.274469 12 6 0 -0.629007 -1.330584 -0.000041 13 1 0 -1.698248 -1.450243 -0.000090 14 6 0 -0.000054 -1.098769 -1.208006 15 1 0 -0.525036 -1.269413 -2.129566 16 1 0 1.068266 -1.172209 -1.274449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613459 3.6671891 2.3313868 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7523627530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241362 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002661908 -0.010769902 -0.000324103 2 1 0.000044357 0.000010755 -0.000027934 3 1 -0.000003110 -0.000037930 0.000026544 4 6 -0.000095781 0.000051658 0.000277590 5 1 0.000050649 0.000016732 0.000008081 6 6 0.002558345 -0.011159332 0.000055788 7 1 0.000012199 0.000069785 0.000026735 8 1 -0.000027657 0.000059961 -0.000042702 9 6 -0.002661908 0.010769902 -0.000324103 10 1 -0.000044357 -0.000010755 -0.000027934 11 1 0.000003110 0.000037930 0.000026544 12 6 0.000095781 -0.000051658 0.000277590 13 1 -0.000050649 -0.000016732 0.000008081 14 6 -0.002558345 0.011159332 0.000055788 15 1 -0.000012199 -0.000069785 0.000026735 16 1 0.000027657 -0.000059961 -0.000042702 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159332 RMS 0.003255567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227564 RMS 0.001687259 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04995 0.00790 0.01523 0.01791 0.02375 Eigenvalues --- 0.02412 0.03565 0.04669 0.06016 0.06104 Eigenvalues --- 0.06211 0.06345 0.06738 0.07181 0.07292 Eigenvalues --- 0.07919 0.07992 0.07996 0.08308 0.08369 Eigenvalues --- 0.08961 0.09374 0.11169 0.13942 0.15170 Eigenvalues --- 0.15472 0.16910 0.22055 0.36492 0.36492 Eigenvalues --- 0.36699 0.36699 0.36699 0.36700 0.36866 Eigenvalues --- 0.36866 0.36866 0.36867 0.44526 0.48129 Eigenvalues --- 0.48834 0.48852 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A12 1 -0.62212 0.60963 -0.11280 -0.11280 0.11103 A25 R3 R12 R14 R6 1 0.11103 -0.09017 -0.09017 0.08975 0.08975 RFO step: Lambda0=3.995480284D-07 Lambda=-6.94090757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03284922 RMS(Int)= 0.00120063 Iteration 2 RMS(Cart)= 0.00159704 RMS(Int)= 0.00018786 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018786 ClnCor: largest displacement from symmetrization is 2.18D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 0.00056 0.00056 2.03059 R2 2.02749 0.00001 0.00000 0.00016 0.00016 2.02765 R3 2.61061 -0.00017 0.00000 0.00178 0.00179 2.61240 R4 4.15740 -0.01131 0.00000 -0.21006 -0.21006 3.94734 R5 2.03319 0.00005 0.00000 0.00023 0.00023 2.03342 R6 2.61061 -0.00017 0.00000 0.00307 0.00306 2.61367 R7 2.03003 0.00000 0.00000 0.00058 0.00058 2.03060 R8 2.02749 0.00001 0.00000 0.00021 0.00021 2.02770 R9 4.15740 -0.01131 0.00000 -0.20440 -0.20440 3.95300 R10 2.03003 0.00000 0.00000 0.00056 0.00056 2.03059 R11 2.02749 0.00001 0.00000 0.00016 0.00016 2.02765 R12 2.61061 -0.00017 0.00000 0.00178 0.00179 2.61240 R13 2.03319 0.00005 0.00000 0.00023 0.00023 2.03342 R14 2.61061 -0.00017 0.00000 0.00307 0.00306 2.61367 R15 2.03003 0.00000 0.00000 0.00058 0.00058 2.03060 R16 2.02749 0.00001 0.00000 0.00021 0.00021 2.02770 A1 2.00709 0.00001 0.00000 -0.00622 -0.00650 2.00059 A2 2.09554 -0.00004 0.00000 -0.00782 -0.00807 2.08748 A3 1.73062 0.00002 0.00000 0.00788 0.00782 1.73845 A4 2.08984 0.00003 0.00000 -0.00539 -0.00596 2.08388 A5 1.63930 -0.00002 0.00000 0.01572 0.01572 1.65502 A6 1.73898 0.00001 0.00000 0.01957 0.01980 1.75877 A7 2.06134 0.00002 0.00000 0.00279 0.00272 2.06406 A8 2.12861 -0.00004 0.00000 -0.01492 -0.01548 2.11313 A9 2.06134 0.00002 0.00000 0.00295 0.00288 2.06422 A10 2.09554 -0.00004 0.00000 -0.00756 -0.00781 2.08773 A11 2.08984 0.00003 0.00000 -0.00599 -0.00656 2.08328 A12 1.73898 0.00001 0.00000 0.01863 0.01884 1.75782 A13 2.00709 0.00001 0.00000 -0.00647 -0.00679 2.00030 A14 1.73062 0.00002 0.00000 0.00881 0.00875 1.73937 A15 1.63930 -0.00002 0.00000 0.01706 0.01708 1.65638 A16 1.73062 0.00002 0.00000 0.00788 0.00782 1.73845 A17 1.63930 -0.00002 0.00000 0.01572 0.01572 1.65502 A18 1.73898 0.00001 0.00000 0.01957 0.01980 1.75877 A19 2.00709 0.00001 0.00000 -0.00622 -0.00650 2.00059 A20 2.09554 -0.00004 0.00000 -0.00782 -0.00807 2.08748 A21 2.08984 0.00003 0.00000 -0.00539 -0.00596 2.08388 A22 2.06134 0.00002 0.00000 0.00279 0.00272 2.06406 A23 2.12861 -0.00004 0.00000 -0.01492 -0.01548 2.11313 A24 2.06134 0.00002 0.00000 0.00295 0.00288 2.06422 A25 1.73898 0.00001 0.00000 0.01863 0.01884 1.75782 A26 1.73062 0.00002 0.00000 0.00881 0.00875 1.73937 A27 1.63930 -0.00002 0.00000 0.01706 0.01708 1.65638 A28 2.09554 -0.00004 0.00000 -0.00756 -0.00781 2.08773 A29 2.08984 0.00003 0.00000 -0.00599 -0.00656 2.08328 A30 2.00709 0.00001 0.00000 -0.00647 -0.00679 2.00030 D1 0.25159 0.00000 0.00000 0.02659 0.02651 0.27810 D2 3.11935 0.00001 0.00000 -0.01143 -0.01141 3.10794 D3 2.92648 0.00000 0.00000 -0.02208 -0.02203 2.90445 D4 -0.48894 0.00001 0.00000 -0.06010 -0.05995 -0.54890 D5 -1.60801 -0.00001 0.00000 0.00700 0.00702 -1.60099 D6 1.25975 -0.00001 0.00000 -0.03101 -0.03091 1.22884 D7 1.03562 0.00003 0.00000 -0.00440 -0.00446 1.03116 D8 -0.99089 0.00003 0.00000 -0.00261 -0.00256 -0.99345 D9 -3.10384 0.00000 0.00000 -0.00437 -0.00434 -3.10818 D10 -0.99089 0.00003 0.00000 -0.00261 -0.00256 -0.99345 D11 -3.01740 0.00002 0.00000 -0.00081 -0.00066 -3.01806 D12 1.15283 -0.00001 0.00000 -0.00257 -0.00244 1.15040 D13 -3.10384 0.00000 0.00000 -0.00437 -0.00434 -3.10818 D14 1.15283 -0.00001 0.00000 -0.00257 -0.00244 1.15040 D15 -0.96012 -0.00003 0.00000 -0.00434 -0.00421 -0.96433 D16 -3.11935 -0.00001 0.00000 0.01193 0.01192 -3.10743 D17 0.48894 -0.00001 0.00000 0.06204 0.06189 0.55083 D18 -1.25975 0.00001 0.00000 0.03211 0.03201 -1.22774 D19 -0.25159 0.00000 0.00000 -0.02611 -0.02603 -0.27762 D20 -2.92648 0.00000 0.00000 0.02400 0.02393 -2.90255 D21 1.60801 0.00001 0.00000 -0.00593 -0.00595 1.60207 D22 0.96012 0.00003 0.00000 0.00253 0.00239 0.96251 D23 3.10384 0.00000 0.00000 0.00284 0.00280 3.10664 D24 -1.15283 0.00001 0.00000 0.00121 0.00108 -1.15176 D25 3.10384 0.00000 0.00000 0.00284 0.00280 3.10664 D26 -1.03562 -0.00003 0.00000 0.00316 0.00320 -1.03243 D27 0.99089 -0.00003 0.00000 0.00152 0.00148 0.99237 D28 -1.15283 0.00001 0.00000 0.00121 0.00108 -1.15176 D29 0.99089 -0.00003 0.00000 0.00152 0.00148 0.99237 D30 3.01740 -0.00002 0.00000 -0.00011 -0.00024 3.01716 D31 -1.60801 -0.00001 0.00000 0.00700 0.00702 -1.60099 D32 1.25975 -0.00001 0.00000 -0.03101 -0.03091 1.22884 D33 0.25159 0.00000 0.00000 0.02659 0.02651 0.27810 D34 3.11935 0.00001 0.00000 -0.01143 -0.01141 3.10794 D35 2.92648 0.00000 0.00000 -0.02208 -0.02203 2.90445 D36 -0.48894 0.00001 0.00000 -0.06010 -0.05995 -0.54890 D37 -1.25975 0.00001 0.00000 0.03211 0.03201 -1.22774 D38 -3.11935 -0.00001 0.00000 0.01193 0.01192 -3.10743 D39 0.48894 -0.00001 0.00000 0.06204 0.06189 0.55083 D40 1.60801 0.00001 0.00000 -0.00593 -0.00595 1.60207 D41 -0.25159 0.00000 0.00000 -0.02611 -0.02603 -0.27762 D42 -2.92648 0.00000 0.00000 0.02400 0.02393 -2.90255 Item Value Threshold Converged? Maximum Force 0.011306 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.102963 0.001800 NO RMS Displacement 0.034323 0.001200 NO Predicted change in Energy=-3.488678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242546 1.015867 1.203688 2 1 0 0.223898 1.311577 2.125439 3 1 0 -1.301479 0.855845 1.269686 4 6 0 0.309978 1.413384 0.000449 5 1 0 1.321060 1.781579 0.000995 6 6 0 -0.242369 1.017448 -1.204168 7 1 0 0.224490 1.313992 -2.125449 8 1 0 -1.301597 0.859410 -1.270640 9 6 0 0.242546 -1.015867 1.203688 10 1 0 -0.223898 -1.311577 2.125439 11 1 0 1.301479 -0.855845 1.269686 12 6 0 -0.309978 -1.413384 0.000449 13 1 0 -1.321060 -1.781579 0.000995 14 6 0 0.242369 -1.017448 -1.204168 15 1 0 -0.224490 -1.313992 -2.125449 16 1 0 1.301597 -0.859410 -1.270640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 H 1.072987 1.807423 0.000000 4 C 1.382420 2.129168 2.125701 0.000000 5 H 2.116046 2.436787 3.056841 1.076038 0.000000 6 C 2.407856 3.374936 2.695882 1.383096 2.116749 7 H 3.374930 4.250889 3.750390 2.129937 2.437800 8 H 2.695990 3.750325 2.540328 2.125965 3.057087 9 C 2.088841 2.503392 2.427277 2.711751 3.230382 10 H 2.503392 2.661102 2.567336 3.496572 4.058051 11 H 2.427277 2.567336 3.115328 2.782703 2.926767 12 C 2.711751 3.496572 2.782703 2.893952 3.587210 13 H 3.230382 4.058051 2.926767 3.587210 4.435865 14 C 3.188618 4.063371 3.465927 2.713783 3.232730 15 H 4.063462 5.016445 4.170736 3.499097 4.061164 16 H 3.467469 4.172286 4.021363 2.786498 2.931255 6 7 8 9 10 6 C 0.000000 7 H 1.074549 0.000000 8 H 1.073014 1.807287 0.000000 9 C 3.188618 4.063462 3.467469 0.000000 10 H 4.063371 5.016445 4.172286 1.074541 0.000000 11 H 3.465927 4.170736 4.021363 1.072987 1.807423 12 C 2.713783 3.499097 2.786498 1.382420 2.129168 13 H 3.232730 4.061164 2.931255 2.116046 2.436787 14 C 2.091835 2.506929 2.431224 2.407856 3.374936 15 H 2.506929 2.666062 2.571875 3.374930 4.250889 16 H 2.431224 2.571875 3.119450 2.695990 3.750325 11 12 13 14 15 11 H 0.000000 12 C 2.125701 0.000000 13 H 3.056841 1.076038 0.000000 14 C 2.695882 1.383096 2.116749 0.000000 15 H 3.750390 2.129937 2.437800 1.074549 0.000000 16 H 2.540328 2.125965 3.057087 1.073014 1.807287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000269 1.044421 1.203695 2 1 0 0.522049 1.223859 2.125445 3 1 0 -1.067437 1.134414 1.269693 4 6 0 0.629398 1.302919 0.000456 5 1 0 1.698313 1.426520 0.001001 6 6 0 0.000269 1.045918 -1.204161 7 1 0 0.523185 1.226070 -2.125443 8 1 0 -1.066725 1.137910 -1.270633 9 6 0 0.000269 -1.044421 1.203695 10 1 0 -0.522049 -1.223859 2.125445 11 1 0 1.067437 -1.134414 1.269693 12 6 0 -0.629398 -1.302919 0.000456 13 1 0 -1.698313 -1.426520 0.001001 14 6 0 -0.000269 -1.045918 -1.204161 15 1 0 -0.523185 -1.226070 -2.125443 16 1 0 1.066725 -1.137910 -1.270633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957980 3.9012225 2.4278955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5968552817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001424 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618534225 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826686 -0.006509989 0.001906822 2 1 -0.000257369 0.000530660 0.000438273 3 1 -0.000466550 0.001061313 0.000303517 4 6 0.000737394 0.002889783 -0.000695471 5 1 -0.000080367 -0.000118855 -0.000026867 6 6 0.001168524 -0.006225173 -0.001227166 7 1 -0.000188569 0.000475120 -0.000402747 8 1 -0.000416345 0.000833901 -0.000296360 9 6 -0.000826686 0.006509989 0.001906822 10 1 0.000257369 -0.000530660 0.000438273 11 1 0.000466550 -0.001061313 0.000303517 12 6 -0.000737394 -0.002889783 -0.000695471 13 1 0.000080367 0.000118855 -0.000026867 14 6 -0.001168524 0.006225173 -0.001227166 15 1 0.000188569 -0.000475120 -0.000402747 16 1 0.000416345 -0.000833901 -0.000296360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509989 RMS 0.002052227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714546 RMS 0.000821798 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04978 0.00816 0.01444 0.01862 0.02386 Eigenvalues --- 0.02436 0.03561 0.04605 0.06027 0.06149 Eigenvalues --- 0.06265 0.06326 0.06898 0.07165 0.07306 Eigenvalues --- 0.07842 0.07999 0.08009 0.08430 0.08451 Eigenvalues --- 0.09092 0.09403 0.11326 0.14188 0.14967 Eigenvalues --- 0.15308 0.16922 0.22067 0.36492 0.36493 Eigenvalues --- 0.36699 0.36699 0.36699 0.36703 0.36866 Eigenvalues --- 0.36866 0.36867 0.36868 0.44393 0.47981 Eigenvalues --- 0.48834 0.48983 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A12 1 -0.62167 0.61156 -0.11257 -0.11257 0.11048 A25 R3 R12 R14 R6 1 0.11048 -0.09041 -0.09041 0.08975 0.08975 RFO step: Lambda0=7.688138393D-09 Lambda=-1.61087174D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01992479 RMS(Int)= 0.00036580 Iteration 2 RMS(Cart)= 0.00026460 RMS(Int)= 0.00026327 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026327 ClnCor: largest displacement from symmetrization is 3.71D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00041 0.00000 0.00242 0.00242 2.03301 R2 2.02765 0.00032 0.00000 0.00164 0.00164 2.02929 R3 2.61240 0.00291 0.00000 0.01187 0.01187 2.62426 R4 3.94734 -0.00346 0.00000 -0.14500 -0.14500 3.80233 R5 2.03342 -0.00012 0.00000 -0.00052 -0.00052 2.03290 R6 2.61367 0.00213 0.00000 0.01076 0.01076 2.62443 R7 2.03060 0.00039 0.00000 0.00236 0.00236 2.03296 R8 2.02770 0.00031 0.00000 0.00164 0.00164 2.02934 R9 3.95300 -0.00371 0.00000 -0.14733 -0.14733 3.80567 R10 2.03059 0.00041 0.00000 0.00242 0.00242 2.03301 R11 2.02765 0.00032 0.00000 0.00164 0.00164 2.02929 R12 2.61240 0.00291 0.00000 0.01187 0.01187 2.62426 R13 2.03342 -0.00012 0.00000 -0.00052 -0.00052 2.03290 R14 2.61367 0.00213 0.00000 0.01076 0.01076 2.62443 R15 2.03060 0.00039 0.00000 0.00236 0.00236 2.03296 R16 2.02770 0.00031 0.00000 0.00164 0.00164 2.02934 A1 2.00059 -0.00027 0.00000 -0.01292 -0.01350 1.98709 A2 2.08748 0.00010 0.00000 -0.00654 -0.00695 2.08053 A3 1.73845 0.00027 0.00000 0.01297 0.01295 1.75140 A4 2.08388 -0.00026 0.00000 -0.00901 -0.00983 2.07405 A5 1.65502 0.00067 0.00000 0.02513 0.02520 1.68022 A6 1.75877 -0.00005 0.00000 0.01930 0.01942 1.77819 A7 2.06406 -0.00009 0.00000 -0.00143 -0.00151 2.06255 A8 2.11313 0.00017 0.00000 -0.00810 -0.00877 2.10436 A9 2.06422 -0.00014 0.00000 -0.00199 -0.00207 2.06215 A10 2.08773 0.00002 0.00000 -0.00706 -0.00746 2.08028 A11 2.08328 -0.00018 0.00000 -0.00842 -0.00921 2.07407 A12 1.75782 0.00011 0.00000 0.01971 0.01983 1.77765 A13 2.00030 -0.00022 0.00000 -0.01238 -0.01292 1.98739 A14 1.73937 0.00021 0.00000 0.01240 0.01238 1.75176 A15 1.65638 0.00044 0.00000 0.02389 0.02394 1.68032 A16 1.73845 0.00027 0.00000 0.01297 0.01295 1.75140 A17 1.65502 0.00067 0.00000 0.02513 0.02520 1.68022 A18 1.75877 -0.00005 0.00000 0.01930 0.01942 1.77819 A19 2.00059 -0.00027 0.00000 -0.01292 -0.01350 1.98709 A20 2.08748 0.00010 0.00000 -0.00654 -0.00695 2.08053 A21 2.08388 -0.00026 0.00000 -0.00901 -0.00983 2.07405 A22 2.06406 -0.00009 0.00000 -0.00143 -0.00151 2.06255 A23 2.11313 0.00017 0.00000 -0.00810 -0.00877 2.10436 A24 2.06422 -0.00014 0.00000 -0.00199 -0.00207 2.06215 A25 1.75782 0.00011 0.00000 0.01971 0.01983 1.77765 A26 1.73937 0.00021 0.00000 0.01240 0.01238 1.75176 A27 1.65638 0.00044 0.00000 0.02389 0.02394 1.68032 A28 2.08773 0.00002 0.00000 -0.00706 -0.00746 2.08028 A29 2.08328 -0.00018 0.00000 -0.00842 -0.00921 2.07407 A30 2.00030 -0.00022 0.00000 -0.01238 -0.01292 1.98739 D1 0.27810 0.00047 0.00000 0.03317 0.03303 0.31112 D2 3.10794 0.00023 0.00000 -0.00895 -0.00902 3.09891 D3 2.90445 -0.00054 0.00000 -0.03170 -0.03153 2.87292 D4 -0.54890 -0.00078 0.00000 -0.07382 -0.07358 -0.62247 D5 -1.60099 0.00014 0.00000 0.00726 0.00723 -1.59376 D6 1.22884 -0.00010 0.00000 -0.03486 -0.03482 1.19403 D7 1.03116 -0.00010 0.00000 -0.00131 -0.00133 1.02983 D8 -0.99345 -0.00003 0.00000 0.00393 0.00401 -0.98944 D9 -3.10818 0.00007 0.00000 0.00231 0.00235 -3.10583 D10 -0.99345 -0.00003 0.00000 0.00393 0.00401 -0.98944 D11 -3.01806 0.00005 0.00000 0.00918 0.00935 -3.00871 D12 1.15040 0.00015 0.00000 0.00756 0.00769 1.15809 D13 -3.10818 0.00007 0.00000 0.00231 0.00235 -3.10583 D14 1.15040 0.00015 0.00000 0.00756 0.00769 1.15809 D15 -0.96433 0.00025 0.00000 0.00594 0.00603 -0.95830 D16 -3.10743 -0.00019 0.00000 0.00907 0.00913 -3.09830 D17 0.55083 0.00068 0.00000 0.07226 0.07203 0.62286 D18 -1.22774 0.00015 0.00000 0.03436 0.03431 -1.19343 D19 -0.27762 -0.00042 0.00000 -0.03296 -0.03281 -0.31043 D20 -2.90255 0.00045 0.00000 0.03024 0.03009 -2.87246 D21 1.60207 -0.00009 0.00000 -0.00766 -0.00763 1.59444 D22 0.96251 -0.00015 0.00000 -0.00488 -0.00498 0.95754 D23 3.10664 -0.00003 0.00000 -0.00186 -0.00189 3.10474 D24 -1.15176 -0.00012 0.00000 -0.00688 -0.00701 -1.15876 D25 3.10664 -0.00003 0.00000 -0.00186 -0.00189 3.10474 D26 -1.03243 0.00010 0.00000 0.00116 0.00119 -1.03124 D27 0.99237 0.00001 0.00000 -0.00386 -0.00393 0.98844 D28 -1.15176 -0.00012 0.00000 -0.00688 -0.00701 -1.15876 D29 0.99237 0.00001 0.00000 -0.00386 -0.00393 0.98844 D30 3.01716 -0.00008 0.00000 -0.00887 -0.00904 3.00812 D31 -1.60099 0.00014 0.00000 0.00726 0.00723 -1.59376 D32 1.22884 -0.00010 0.00000 -0.03486 -0.03482 1.19403 D33 0.27810 0.00047 0.00000 0.03317 0.03303 0.31112 D34 3.10794 0.00023 0.00000 -0.00895 -0.00902 3.09891 D35 2.90445 -0.00054 0.00000 -0.03170 -0.03153 2.87292 D36 -0.54890 -0.00078 0.00000 -0.07382 -0.07358 -0.62247 D37 -1.22774 0.00015 0.00000 0.03436 0.03431 -1.19343 D38 -3.10743 -0.00019 0.00000 0.00907 0.00913 -3.09830 D39 0.55083 0.00068 0.00000 0.07226 0.07203 0.62286 D40 1.60207 -0.00009 0.00000 -0.00766 -0.00763 1.59444 D41 -0.27762 -0.00042 0.00000 -0.03296 -0.03281 -0.31043 D42 -2.90255 0.00045 0.00000 0.03024 0.03009 -2.87246 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.072056 0.001800 NO RMS Displacement 0.019896 0.001200 NO Predicted change in Energy=-8.697128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234276 0.978397 1.206066 2 1 0 0.227579 1.287688 2.127162 3 1 0 -1.297383 0.844427 1.276934 4 6 0 0.308418 1.402375 0.000157 5 1 0 1.318099 1.773601 0.000123 6 6 0 -0.234218 0.979318 -1.206203 7 1 0 0.228221 1.288993 -2.126852 8 1 0 -1.297380 0.845740 -1.277388 9 6 0 0.234276 -0.978397 1.206066 10 1 0 -0.227579 -1.287688 2.127162 11 1 0 1.297383 -0.844427 1.276934 12 6 0 -0.308418 -1.402375 0.000157 13 1 0 -1.318099 -1.773601 0.000123 14 6 0 0.234218 -0.979318 -1.206203 15 1 0 -0.228221 -1.288993 -2.126852 16 1 0 1.297380 -0.845740 -1.277388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 H 1.073856 1.801354 0.000000 4 C 1.388701 2.131628 2.126043 0.000000 5 H 2.120499 2.439189 3.055218 1.075763 0.000000 6 C 2.412269 3.379301 2.704531 1.388789 2.120330 7 H 3.379159 4.254014 3.756443 2.131538 2.438586 8 H 2.704686 3.756565 2.554322 2.126158 3.055109 9 C 2.012109 2.446140 2.381950 2.669791 3.194129 10 H 2.446140 2.615288 2.532446 3.471006 4.035456 11 H 2.381950 2.532446 3.095971 2.767008 2.912859 12 C 2.669791 3.471006 2.767008 2.871778 3.568246 13 H 3.194129 4.035456 2.912859 3.568246 4.419523 14 C 3.141843 4.031214 3.440613 2.670818 3.195087 15 H 4.031059 4.994364 4.156964 3.472119 4.036658 16 H 3.441073 4.157757 4.014227 2.768427 2.914345 6 7 8 9 10 6 C 0.000000 7 H 1.075798 0.000000 8 H 1.073883 1.801533 0.000000 9 C 3.141843 4.031059 3.441073 0.000000 10 H 4.031214 4.994364 4.157757 1.075821 0.000000 11 H 3.440613 4.156964 4.014227 1.073856 1.801354 12 C 2.670818 3.472119 2.768427 1.388701 2.131628 13 H 3.195087 4.036658 2.914345 2.120499 2.439189 14 C 2.013873 2.448033 2.383630 2.412269 3.379301 15 H 2.448033 2.618082 2.534122 3.379159 4.254014 16 H 2.383630 2.534122 3.097399 2.704686 3.756565 11 12 13 14 15 11 H 0.000000 12 C 2.126043 0.000000 13 H 3.055218 1.075763 0.000000 14 C 2.704531 1.388789 2.120330 0.000000 15 H 3.756443 2.131538 2.438586 1.075798 0.000000 16 H 2.554322 2.126158 3.055109 1.073883 1.801533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000135 1.006054 1.206062 2 1 0 0.521020 1.199363 2.127158 3 1 0 -1.065229 1.123186 1.276930 4 6 0 0.626330 1.292086 0.000153 5 1 0 1.694684 1.418130 0.000119 6 6 0 0.000135 1.006937 -1.206208 7 1 0 0.521948 1.200483 -2.126856 8 1 0 -1.064921 1.124462 -1.277392 9 6 0 0.000135 -1.006054 1.206062 10 1 0 -0.521020 -1.199363 2.127158 11 1 0 1.065229 -1.123186 1.276930 12 6 0 -0.626330 -1.292086 0.000153 13 1 0 -1.694684 -1.418130 0.000119 14 6 0 -0.000135 -1.006937 -1.206208 15 1 0 -0.521948 -1.200483 -2.126856 16 1 0 1.064921 -1.124462 -1.277392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923414 4.0587518 2.4803588 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0633092537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000361 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619283983 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614450 -0.000457538 0.000156858 2 1 0.000014662 0.000556031 -0.000125090 3 1 -0.000377011 0.000487895 0.000181059 4 6 0.000781959 0.001558498 -0.000307560 5 1 0.000142625 -0.000032177 0.000026620 6 6 -0.000510750 -0.000181275 0.000164376 7 1 0.000013158 0.000500294 0.000095351 8 1 -0.000328426 0.000391343 -0.000191615 9 6 0.000614450 0.000457538 0.000156858 10 1 -0.000014662 -0.000556031 -0.000125090 11 1 0.000377011 -0.000487895 0.000181059 12 6 -0.000781959 -0.001558498 -0.000307560 13 1 -0.000142625 0.000032177 0.000026620 14 6 0.000510750 0.000181275 0.000164376 15 1 -0.000013158 -0.000500294 0.000095351 16 1 0.000328426 -0.000391343 -0.000191615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558498 RMS 0.000473664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476341 RMS 0.000329262 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04946 0.00832 0.01435 0.01976 0.02399 Eigenvalues --- 0.02480 0.03551 0.04525 0.06022 0.06160 Eigenvalues --- 0.06217 0.06402 0.07043 0.07094 0.07286 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08551 Eigenvalues --- 0.09243 0.09590 0.11506 0.14513 0.14758 Eigenvalues --- 0.15117 0.16980 0.22075 0.36492 0.36493 Eigenvalues --- 0.36699 0.36699 0.36699 0.36703 0.36866 Eigenvalues --- 0.36866 0.36867 0.36872 0.44330 0.47908 Eigenvalues --- 0.48834 0.48975 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A12 1 0.62028 -0.61567 0.11236 0.11236 -0.10935 A25 R3 R12 R14 R6 1 -0.10935 0.09066 0.09066 -0.08973 -0.08973 RFO step: Lambda0=2.520742115D-07 Lambda=-8.42164673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498669 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00006 0.00000 0.00007 0.00007 2.03308 R2 2.02929 0.00032 0.00000 0.00080 0.00080 2.03010 R3 2.62426 0.00063 0.00000 0.00062 0.00062 2.62488 R4 3.80233 0.00148 0.00000 0.01784 0.01784 3.82018 R5 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R6 2.62443 0.00032 0.00000 0.00047 0.00047 2.62490 R7 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R8 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 R9 3.80567 0.00147 0.00000 0.01416 0.01416 3.81983 R10 2.03301 0.00006 0.00000 0.00007 0.00007 2.03308 R11 2.02929 0.00032 0.00000 0.00080 0.00080 2.03010 R12 2.62426 0.00063 0.00000 0.00062 0.00062 2.62488 R13 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R14 2.62443 0.00032 0.00000 0.00047 0.00047 2.62490 R15 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R16 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 A1 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98639 A2 2.08053 -0.00038 0.00000 -0.00354 -0.00355 2.07698 A3 1.75140 0.00031 0.00000 0.00317 0.00317 1.75456 A4 2.07405 0.00006 0.00000 0.00080 0.00080 2.07485 A5 1.68022 0.00027 0.00000 0.00302 0.00302 1.68324 A6 1.77819 0.00009 0.00000 0.00023 0.00023 1.77842 A7 2.06255 0.00014 0.00000 0.00034 0.00034 2.06289 A8 2.10436 -0.00038 0.00000 -0.00168 -0.00168 2.10269 A9 2.06215 0.00020 0.00000 0.00067 0.00067 2.06282 A10 2.08028 -0.00038 0.00000 -0.00336 -0.00336 2.07691 A11 2.07407 0.00010 0.00000 0.00090 0.00089 2.07496 A12 1.77765 0.00014 0.00000 0.00087 0.00087 1.77852 A13 1.98739 -0.00003 0.00000 -0.00087 -0.00087 1.98651 A14 1.75176 0.00027 0.00000 0.00260 0.00260 1.75436 A15 1.68032 0.00017 0.00000 0.00273 0.00272 1.68305 A16 1.75140 0.00031 0.00000 0.00317 0.00317 1.75456 A17 1.68022 0.00027 0.00000 0.00302 0.00302 1.68324 A18 1.77819 0.00009 0.00000 0.00023 0.00023 1.77842 A19 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98639 A20 2.08053 -0.00038 0.00000 -0.00354 -0.00355 2.07698 A21 2.07405 0.00006 0.00000 0.00080 0.00080 2.07485 A22 2.06255 0.00014 0.00000 0.00034 0.00034 2.06289 A23 2.10436 -0.00038 0.00000 -0.00168 -0.00168 2.10269 A24 2.06215 0.00020 0.00000 0.00067 0.00067 2.06282 A25 1.77765 0.00014 0.00000 0.00087 0.00087 1.77852 A26 1.75176 0.00027 0.00000 0.00260 0.00260 1.75436 A27 1.68032 0.00017 0.00000 0.00273 0.00272 1.68305 A28 2.08028 -0.00038 0.00000 -0.00336 -0.00336 2.07691 A29 2.07407 0.00010 0.00000 0.00090 0.00089 2.07496 A30 1.98739 -0.00003 0.00000 -0.00087 -0.00087 1.98651 D1 0.31112 0.00035 0.00000 0.00389 0.00389 0.31502 D2 3.09891 0.00025 0.00000 0.00195 0.00195 3.10086 D3 2.87292 -0.00032 0.00000 -0.00268 -0.00268 2.87024 D4 -0.62247 -0.00042 0.00000 -0.00463 -0.00463 -0.62710 D5 -1.59376 0.00008 0.00000 0.00136 0.00136 -1.59240 D6 1.19403 -0.00002 0.00000 -0.00059 -0.00059 1.19344 D7 1.02983 0.00022 0.00000 0.00407 0.00407 1.03390 D8 -0.98944 0.00012 0.00000 0.00334 0.00334 -0.98610 D9 -3.10583 -0.00005 0.00000 0.00149 0.00149 -3.10434 D10 -0.98944 0.00012 0.00000 0.00334 0.00334 -0.98610 D11 -3.00871 0.00002 0.00000 0.00261 0.00261 -3.00610 D12 1.15809 -0.00015 0.00000 0.00076 0.00076 1.15885 D13 -3.10583 -0.00005 0.00000 0.00149 0.00149 -3.10434 D14 1.15809 -0.00015 0.00000 0.00076 0.00076 1.15885 D15 -0.95830 -0.00032 0.00000 -0.00109 -0.00109 -0.95939 D16 -3.09830 -0.00021 0.00000 -0.00232 -0.00232 -3.10061 D17 0.62286 0.00038 0.00000 0.00414 0.00414 0.62700 D18 -1.19343 0.00006 0.00000 0.00002 0.00002 -1.19341 D19 -0.31043 -0.00032 0.00000 -0.00433 -0.00433 -0.31476 D20 -2.87246 0.00027 0.00000 0.00213 0.00213 -2.87033 D21 1.59444 -0.00005 0.00000 -0.00199 -0.00199 1.59245 D22 0.95754 0.00034 0.00000 0.00171 0.00171 0.95925 D23 3.10474 0.00008 0.00000 -0.00066 -0.00066 3.10408 D24 -1.15876 0.00015 0.00000 -0.00031 -0.00031 -1.15908 D25 3.10474 0.00008 0.00000 -0.00066 -0.00066 3.10408 D26 -1.03124 -0.00018 0.00000 -0.00303 -0.00303 -1.03427 D27 0.98844 -0.00011 0.00000 -0.00268 -0.00268 0.98576 D28 -1.15876 0.00015 0.00000 -0.00031 -0.00031 -1.15908 D29 0.98844 -0.00011 0.00000 -0.00268 -0.00268 0.98576 D30 3.00812 -0.00004 0.00000 -0.00233 -0.00233 3.00579 D31 -1.59376 0.00008 0.00000 0.00136 0.00136 -1.59240 D32 1.19403 -0.00002 0.00000 -0.00059 -0.00059 1.19344 D33 0.31112 0.00035 0.00000 0.00389 0.00389 0.31502 D34 3.09891 0.00025 0.00000 0.00195 0.00195 3.10086 D35 2.87292 -0.00032 0.00000 -0.00268 -0.00268 2.87024 D36 -0.62247 -0.00042 0.00000 -0.00463 -0.00463 -0.62710 D37 -1.19343 0.00006 0.00000 0.00002 0.00002 -1.19341 D38 -3.09830 -0.00021 0.00000 -0.00232 -0.00232 -3.10061 D39 0.62286 0.00038 0.00000 0.00414 0.00414 0.62700 D40 1.59444 -0.00005 0.00000 -0.00199 -0.00199 1.59245 D41 -0.31043 -0.00032 0.00000 -0.00433 -0.00433 -0.31476 D42 -2.87246 0.00027 0.00000 0.00213 0.00213 -2.87033 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015621 0.001800 NO RMS Displacement 0.004987 0.001200 NO Predicted change in Energy=-4.200818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235541 0.982949 1.205818 2 1 0 0.227024 1.295954 2.125346 3 1 0 -1.299357 0.851989 1.278079 4 6 0 0.307748 1.407566 0.000025 5 1 0 1.317908 1.777995 0.000016 6 6 0 -0.235447 0.982876 -1.205797 7 1 0 0.227372 1.295678 -2.125258 8 1 0 -1.299223 0.851787 -1.278228 9 6 0 0.235541 -0.982949 1.205818 10 1 0 -0.227024 -1.295954 2.125346 11 1 0 1.299357 -0.851989 1.278079 12 6 0 -0.307748 -1.407566 0.000025 13 1 0 -1.317908 -1.777995 0.000016 14 6 0 0.235447 -0.982876 -1.205797 15 1 0 -0.227372 -1.295678 -2.125258 16 1 0 1.299223 -0.851787 -1.278228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 H 1.074280 1.801334 0.000000 4 C 1.389028 2.129781 2.127176 0.000000 5 H 2.121146 2.437093 3.056307 1.075937 0.000000 6 C 2.411615 3.377634 2.705305 1.389039 2.121111 7 H 3.377596 4.250605 3.756390 2.129743 2.436943 8 H 2.705385 3.756465 2.556307 2.127246 3.056328 9 C 2.021551 2.457438 2.393351 2.678378 3.201295 10 H 2.457438 2.631377 2.545863 3.480229 4.043885 11 H 2.393351 2.545863 3.107548 2.778902 2.924142 12 C 2.678378 3.480229 2.778902 2.881632 3.576389 13 H 3.201295 4.043885 2.924142 3.576389 4.426352 14 C 3.146774 4.036044 3.448477 2.678329 3.201268 15 H 4.035874 4.999067 4.164653 3.480044 4.043779 16 H 3.448512 4.164939 4.023701 2.778781 2.924040 6 7 8 9 10 6 C 0.000000 7 H 1.075851 0.000000 8 H 1.074266 1.801386 0.000000 9 C 3.146774 4.035874 3.448512 0.000000 10 H 4.036044 4.999067 4.164939 1.075858 0.000000 11 H 3.448477 4.164653 4.023701 1.074280 1.801334 12 C 2.678329 3.480044 2.778781 1.389028 2.129781 13 H 3.201268 4.043779 2.924040 2.121146 2.437093 14 C 2.021366 2.457088 2.392999 2.411615 3.377634 15 H 2.457088 2.630954 2.545178 3.377596 4.250605 16 H 2.392999 2.545178 3.107101 2.705385 3.756465 11 12 13 14 15 11 H 0.000000 12 C 2.127176 0.000000 13 H 3.056307 1.075937 0.000000 14 C 2.705305 1.389039 2.121111 0.000000 15 H 3.756390 2.129743 2.436943 1.075851 0.000000 16 H 2.556307 2.127246 3.056328 1.074266 1.801386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000037 1.010776 1.205808 2 1 0 0.522725 1.207392 2.125336 3 1 0 -1.065088 1.131283 1.278069 4 6 0 0.627233 1.297123 0.000015 5 1 0 1.695899 1.421996 0.000006 6 6 0 0.000037 1.010683 -1.205807 7 1 0 0.522999 1.207042 -2.125268 8 1 0 -1.065004 1.131055 -1.278238 9 6 0 0.000037 -1.010776 1.205808 10 1 0 -0.522725 -1.207392 2.125336 11 1 0 1.065088 -1.131283 1.278069 12 6 0 -0.627233 -1.297123 0.000015 13 1 0 -1.695899 -1.421996 0.000006 14 6 0 -0.000037 -1.010683 -1.205807 15 1 0 -0.522999 -1.207042 -2.125268 16 1 0 1.065004 -1.131055 -1.278238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931319 4.0288653 2.4703092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7351443008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320344 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142534 -0.000045697 0.000240652 2 1 0.000016680 0.000054503 0.000100805 3 1 0.000032410 -0.000080883 -0.000021400 4 6 0.000261248 -0.000334018 0.000000535 5 1 -0.000049588 -0.000035187 0.000003937 6 6 -0.000129189 -0.000073452 -0.000238494 7 1 0.000000941 0.000070737 -0.000108331 8 1 0.000022188 -0.000053399 0.000022296 9 6 0.000142534 0.000045697 0.000240652 10 1 -0.000016680 -0.000054503 0.000100805 11 1 -0.000032410 0.000080883 -0.000021400 12 6 -0.000261248 0.000334018 0.000000535 13 1 0.000049588 0.000035187 0.000003937 14 6 0.000129189 0.000073452 -0.000238494 15 1 -0.000000941 -0.000070737 -0.000108331 16 1 -0.000022188 0.000053399 0.000022296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334018 RMS 0.000126632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268298 RMS 0.000090479 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04950 0.00822 0.01442 0.01950 0.02400 Eigenvalues --- 0.02405 0.03556 0.04525 0.06034 0.06157 Eigenvalues --- 0.06178 0.06227 0.07041 0.07112 0.07289 Eigenvalues --- 0.07734 0.07997 0.08005 0.08355 0.08554 Eigenvalues --- 0.09252 0.10460 0.11522 0.14743 0.15104 Eigenvalues --- 0.15497 0.16974 0.22075 0.36492 0.36504 Eigenvalues --- 0.36699 0.36699 0.36699 0.36711 0.36866 Eigenvalues --- 0.36866 0.36867 0.36897 0.44362 0.47915 Eigenvalues --- 0.48834 0.48895 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A12 1 0.62117 -0.61471 0.11346 0.11346 -0.10810 A25 R14 R6 R3 R12 1 -0.10810 -0.09094 -0.09094 0.08943 0.08943 RFO step: Lambda0=3.201519883D-10 Lambda=-4.24112061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084567 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 4.99D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R2 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R3 2.62488 0.00026 0.00000 0.00052 0.00052 2.62541 R4 3.82018 -0.00026 0.00000 -0.00156 -0.00156 3.81862 R5 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62490 0.00027 0.00000 0.00047 0.00047 2.62538 R7 2.03306 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81983 -0.00023 0.00000 -0.00115 -0.00115 3.81868 R10 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R11 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R12 2.62488 0.00026 0.00000 0.00052 0.00052 2.62541 R13 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62490 0.00027 0.00000 0.00047 0.00047 2.62538 R15 2.03306 0.00011 0.00000 0.00028 0.00028 2.03335 R16 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 A1 1.98639 -0.00001 0.00000 0.00004 0.00004 1.98644 A2 2.07698 0.00006 0.00000 0.00007 0.00007 2.07705 A3 1.75456 0.00001 0.00000 0.00045 0.00045 1.75502 A4 2.07485 -0.00003 0.00000 0.00018 0.00018 2.07503 A5 1.68324 0.00001 0.00000 -0.00008 -0.00008 1.68316 A6 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A7 2.06289 -0.00005 0.00000 -0.00028 -0.00028 2.06261 A8 2.10269 0.00014 0.00000 0.00095 0.00095 2.10364 A9 2.06282 -0.00005 0.00000 -0.00023 -0.00023 2.06258 A10 2.07691 0.00006 0.00000 0.00017 0.00017 2.07709 A11 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77852 -0.00008 0.00000 -0.00100 -0.00100 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.75436 0.00002 0.00000 0.00060 0.00060 1.75496 A15 1.68305 0.00003 0.00000 0.00010 0.00010 1.68314 A16 1.75456 0.00001 0.00000 0.00045 0.00045 1.75502 A17 1.68324 0.00001 0.00000 -0.00008 -0.00008 1.68316 A18 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A19 1.98639 -0.00001 0.00000 0.00004 0.00004 1.98644 A20 2.07698 0.00006 0.00000 0.00007 0.00007 2.07705 A21 2.07485 -0.00003 0.00000 0.00018 0.00018 2.07503 A22 2.06289 -0.00005 0.00000 -0.00028 -0.00028 2.06261 A23 2.10269 0.00014 0.00000 0.00095 0.00095 2.10364 A24 2.06282 -0.00005 0.00000 -0.00023 -0.00023 2.06258 A25 1.77852 -0.00008 0.00000 -0.00100 -0.00100 1.77752 A26 1.75436 0.00002 0.00000 0.00060 0.00060 1.75496 A27 1.68305 0.00003 0.00000 0.00010 0.00010 1.68314 A28 2.07691 0.00006 0.00000 0.00017 0.00017 2.07709 A29 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A30 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 0.31502 -0.00002 0.00000 0.00004 0.00004 0.31505 D2 3.10086 0.00008 0.00000 0.00136 0.00136 3.10222 D3 2.87024 0.00004 0.00000 0.00059 0.00059 2.87084 D4 -0.62710 0.00014 0.00000 0.00192 0.00192 -0.62518 D5 -1.59240 -0.00001 0.00000 0.00002 0.00002 -1.59238 D6 1.19344 0.00009 0.00000 0.00135 0.00135 1.19479 D7 1.03390 0.00000 0.00000 0.00056 0.00056 1.03446 D8 -0.98610 0.00000 0.00000 0.00044 0.00044 -0.98566 D9 -3.10434 0.00004 0.00000 0.00050 0.00050 -3.10384 D10 -0.98610 0.00000 0.00000 0.00044 0.00044 -0.98566 D11 -3.00610 0.00000 0.00000 0.00032 0.00032 -3.00579 D12 1.15885 0.00004 0.00000 0.00038 0.00038 1.15923 D13 -3.10434 0.00004 0.00000 0.00050 0.00050 -3.10384 D14 1.15885 0.00004 0.00000 0.00038 0.00038 1.15923 D15 -0.95939 0.00008 0.00000 0.00044 0.00044 -0.95895 D16 -3.10061 -0.00009 0.00000 -0.00158 -0.00158 -3.10220 D17 0.62700 -0.00012 0.00000 -0.00193 -0.00193 0.62507 D18 -1.19341 -0.00009 0.00000 -0.00144 -0.00144 -1.19485 D19 -0.31476 0.00001 0.00000 -0.00027 -0.00027 -0.31503 D20 -2.87033 -0.00002 0.00000 -0.00061 -0.00061 -2.87095 D21 1.59245 0.00001 0.00000 -0.00012 -0.00012 1.59232 D22 0.95925 -0.00009 0.00000 -0.00014 -0.00014 0.95911 D23 3.10408 -0.00004 0.00000 -0.00009 -0.00009 3.10399 D24 -1.15908 -0.00004 0.00000 0.00002 0.00002 -1.15905 D25 3.10408 -0.00004 0.00000 -0.00009 -0.00009 3.10399 D26 -1.03427 0.00001 0.00000 -0.00003 -0.00003 -1.03430 D27 0.98576 0.00001 0.00000 0.00008 0.00008 0.98584 D28 -1.15908 -0.00004 0.00000 0.00002 0.00002 -1.15905 D29 0.98576 0.00001 0.00000 0.00008 0.00008 0.98584 D30 3.00579 0.00001 0.00000 0.00019 0.00019 3.00598 D31 -1.59240 -0.00001 0.00000 0.00002 0.00002 -1.59238 D32 1.19344 0.00009 0.00000 0.00135 0.00135 1.19479 D33 0.31502 -0.00002 0.00000 0.00004 0.00004 0.31505 D34 3.10086 0.00008 0.00000 0.00136 0.00136 3.10222 D35 2.87024 0.00004 0.00000 0.00059 0.00059 2.87084 D36 -0.62710 0.00014 0.00000 0.00192 0.00192 -0.62518 D37 -1.19341 -0.00009 0.00000 -0.00144 -0.00144 -1.19485 D38 -3.10061 -0.00009 0.00000 -0.00158 -0.00158 -3.10220 D39 0.62700 -0.00012 0.00000 -0.00193 -0.00193 0.62507 D40 1.59245 0.00001 0.00000 -0.00012 -0.00012 1.59232 D41 -0.31476 0.00001 0.00000 -0.00027 -0.00027 -0.31503 D42 -2.87033 -0.00002 0.00000 -0.00061 -0.00061 -2.87095 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003319 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-2.121470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235614 0.982506 1.206370 2 1 0 0.227054 1.296148 2.125798 3 1 0 -1.299357 0.851280 1.278800 4 6 0 0.307833 1.406131 -0.000020 5 1 0 1.318030 1.776239 -0.000069 6 6 0 -0.235690 0.982505 -1.206358 7 1 0 0.226903 1.296110 -2.125835 8 1 0 -1.299421 0.851179 -1.278686 9 6 0 0.235614 -0.982506 1.206370 10 1 0 -0.227054 -1.296148 2.125798 11 1 0 1.299357 -0.851280 1.278800 12 6 0 -0.307833 -1.406131 -0.000020 13 1 0 -1.318030 -1.776239 -0.000069 14 6 0 0.235690 -0.982505 -1.206358 15 1 0 -0.226903 -1.296110 -2.125835 16 1 0 1.299421 -0.851179 -1.278686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801456 0.000000 4 C 1.389305 2.130193 2.127510 0.000000 5 H 2.121159 2.437216 3.056430 1.075861 0.000000 6 C 2.412727 3.378722 2.706402 1.389290 2.121129 7 H 3.378736 4.251633 3.757510 2.130198 2.437204 8 H 2.706369 3.757477 2.557486 2.127492 3.056410 9 C 2.020725 2.457170 2.392520 2.676972 3.199655 10 H 2.457170 2.631769 2.545326 3.479585 4.043037 11 H 2.392520 2.545326 3.106770 2.777481 2.922277 12 C 2.676972 3.479585 2.777481 2.878864 3.573640 13 H 3.199655 4.043037 2.922277 3.573640 4.423675 14 C 3.147165 4.036780 3.448933 2.676945 3.199572 15 H 4.036800 5.000226 4.165690 3.479531 4.042898 16 H 3.448802 4.165512 4.024021 2.777352 2.922077 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801468 0.000000 9 C 3.147165 4.036800 3.448802 0.000000 10 H 4.036780 5.000226 4.165512 1.076002 0.000000 11 H 3.448933 4.165690 4.024021 1.074251 1.801456 12 C 2.676945 3.479531 2.777352 1.389305 2.130193 13 H 3.199572 4.042898 2.922077 2.121159 2.437216 14 C 2.020758 2.457153 2.392529 2.412727 3.378722 15 H 2.457153 2.631643 2.545350 3.378736 4.251633 16 H 2.392529 2.545350 3.106767 2.706369 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127510 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706402 1.389290 2.121129 0.000000 15 H 3.757510 2.130198 2.437204 1.076001 0.000000 16 H 2.557486 2.127492 3.056410 1.074245 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000037 1.010363 1.206371 2 1 0 0.523096 1.207444 2.125800 3 1 0 -1.064975 1.130855 1.278801 4 6 0 0.627299 1.295554 -0.000018 5 1 0 1.695957 1.419843 -0.000067 6 6 0 -0.000037 1.010379 -1.206356 7 1 0 0.522941 1.207443 -2.125833 8 1 0 -1.065061 1.130773 -1.278684 9 6 0 -0.000037 -1.010363 1.206371 10 1 0 -0.523096 -1.207444 2.125800 11 1 0 1.064975 -1.130855 1.278801 12 6 0 -0.627299 -1.295554 -0.000018 13 1 0 -1.695957 -1.419843 -0.000067 14 6 0 0.000037 -1.010379 -1.206356 15 1 0 -0.522941 -1.207443 -2.125833 16 1 0 1.065061 -1.130773 -1.278684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895632 4.0334638 2.4711550 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7447404400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000127 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322320 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009649 -0.000040209 -0.000049727 2 1 -0.000003977 0.000018296 -0.000015182 3 1 0.000007050 -0.000007506 -0.000026158 4 6 0.000017772 0.000020950 -0.000004164 5 1 0.000000396 -0.000004214 0.000002097 6 6 0.000012198 -0.000029331 0.000054297 7 1 -0.000004773 0.000020509 0.000015796 8 1 0.000003917 -0.000007164 0.000023041 9 6 -0.000009649 0.000040209 -0.000049727 10 1 0.000003977 -0.000018296 -0.000015182 11 1 -0.000007050 0.000007506 -0.000026158 12 6 -0.000017772 -0.000020950 -0.000004164 13 1 -0.000000396 0.000004214 0.000002097 14 6 -0.000012198 0.000029331 0.000054297 15 1 0.000004773 -0.000020509 0.000015796 16 1 -0.000003917 0.000007164 0.000023041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054297 RMS 0.000021981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074926 RMS 0.000021155 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04951 0.00770 0.01151 0.02161 0.02399 Eigenvalues --- 0.02500 0.03555 0.04527 0.05155 0.06036 Eigenvalues --- 0.06166 0.06229 0.07046 0.07105 0.07316 Eigenvalues --- 0.07737 0.07992 0.08000 0.08344 0.08548 Eigenvalues --- 0.09248 0.10249 0.11516 0.14752 0.15111 Eigenvalues --- 0.16466 0.16975 0.22075 0.36492 0.36501 Eigenvalues --- 0.36699 0.36699 0.36699 0.36761 0.36866 Eigenvalues --- 0.36866 0.36867 0.36891 0.44352 0.47913 Eigenvalues --- 0.48834 0.49812 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A12 1 0.62274 -0.61354 0.11175 0.11175 -0.11013 A25 R14 R6 R3 R12 1 -0.11013 -0.09108 -0.09108 0.08939 0.08939 RFO step: Lambda0=1.738805586D-09 Lambda=-3.48993783D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041191 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.09D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62522 R4 3.81862 -0.00003 0.00000 -0.00026 -0.00026 3.81836 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62538 -0.00007 0.00000 -0.00016 -0.00016 2.62522 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81868 -0.00001 0.00000 -0.00048 -0.00048 3.81820 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62522 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62538 -0.00007 0.00000 -0.00016 -0.00016 2.62522 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A2 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A3 1.75502 0.00001 0.00000 0.00028 0.00028 1.75529 A4 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07490 A5 1.68316 -0.00001 0.00000 -0.00013 -0.00013 1.68303 A6 1.77756 0.00001 0.00000 -0.00001 -0.00001 1.77755 A7 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A8 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A9 2.06258 0.00002 0.00000 0.00029 0.00029 2.06287 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A11 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07485 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00012 0.00012 1.98659 A14 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A15 1.68314 -0.00001 0.00000 -0.00005 -0.00005 1.68309 A16 1.75502 0.00001 0.00000 0.00028 0.00028 1.75529 A17 1.68316 -0.00001 0.00000 -0.00013 -0.00013 1.68303 A18 1.77756 0.00001 0.00000 -0.00001 -0.00001 1.77755 A19 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A20 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A21 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07490 A22 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A23 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A24 2.06258 0.00002 0.00000 0.00029 0.00029 2.06287 A25 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A26 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A27 1.68314 -0.00001 0.00000 -0.00005 -0.00005 1.68309 A28 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A29 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07485 A30 1.98647 0.00001 0.00000 0.00012 0.00012 1.98659 D1 0.31505 0.00001 0.00000 0.00032 0.00032 0.31538 D2 3.10222 0.00001 0.00000 0.00049 0.00049 3.10270 D3 2.87084 0.00000 0.00000 0.00023 0.00023 2.87107 D4 -0.62518 0.00000 0.00000 0.00040 0.00040 -0.62478 D5 -1.59238 -0.00001 0.00000 0.00004 0.00004 -1.59234 D6 1.19479 -0.00001 0.00000 0.00020 0.00020 1.19498 D7 1.03446 0.00001 0.00000 -0.00040 -0.00040 1.03405 D8 -0.98566 -0.00001 0.00000 -0.00059 -0.00059 -0.98625 D9 -3.10384 -0.00001 0.00000 -0.00042 -0.00042 -3.10426 D10 -0.98566 -0.00001 0.00000 -0.00059 -0.00059 -0.98625 D11 -3.00579 -0.00002 0.00000 -0.00078 -0.00078 -3.00656 D12 1.15923 -0.00002 0.00000 -0.00061 -0.00061 1.15862 D13 -3.10384 -0.00001 0.00000 -0.00042 -0.00042 -3.10426 D14 1.15923 -0.00002 0.00000 -0.00061 -0.00061 1.15862 D15 -0.95895 -0.00003 0.00000 -0.00044 -0.00044 -0.95939 D16 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D17 0.62507 0.00000 0.00000 -0.00048 -0.00048 0.62459 D18 -1.19485 0.00001 0.00000 -0.00034 -0.00034 -1.19519 D19 -0.31503 -0.00001 0.00000 -0.00051 -0.00051 -0.31554 D20 -2.87095 0.00000 0.00000 -0.00032 -0.00032 -2.87127 D21 1.59232 0.00001 0.00000 -0.00019 -0.00019 1.59214 D22 0.95911 0.00003 0.00000 0.00072 0.00072 0.95982 D23 3.10399 0.00001 0.00000 0.00075 0.00075 3.10474 D24 -1.15905 0.00002 0.00000 0.00092 0.00092 -1.15813 D25 3.10399 0.00001 0.00000 0.00075 0.00075 3.10474 D26 -1.03430 -0.00001 0.00000 0.00077 0.00077 -1.03353 D27 0.98584 0.00001 0.00000 0.00095 0.00095 0.98679 D28 -1.15905 0.00002 0.00000 0.00092 0.00092 -1.15813 D29 0.98584 0.00001 0.00000 0.00095 0.00095 0.98679 D30 3.00598 0.00002 0.00000 0.00113 0.00113 3.00710 D31 -1.59238 -0.00001 0.00000 0.00004 0.00004 -1.59234 D32 1.19479 -0.00001 0.00000 0.00020 0.00020 1.19498 D33 0.31505 0.00001 0.00000 0.00032 0.00032 0.31538 D34 3.10222 0.00001 0.00000 0.00049 0.00049 3.10270 D35 2.87084 0.00000 0.00000 0.00023 0.00023 2.87107 D36 -0.62518 0.00000 0.00000 0.00040 0.00040 -0.62478 D37 -1.19485 0.00001 0.00000 -0.00034 -0.00034 -1.19519 D38 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D39 0.62507 0.00000 0.00000 -0.00048 -0.00048 0.62459 D40 1.59232 0.00001 0.00000 -0.00019 -0.00019 1.59214 D41 -0.31503 -0.00001 0.00000 -0.00051 -0.00051 -0.31554 D42 -2.87095 0.00000 0.00000 -0.00032 -0.00032 -2.87127 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.736316D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0065 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.555 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8902 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.438 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8466 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1788 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8903 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8442 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.552 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4369 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.555 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.438 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8466 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8145 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0065 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8902 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1788 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5295 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1774 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8442 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.552 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4369 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0083 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8903 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7439 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.487 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8203 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2366 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4562 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2701 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4743 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8367 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4743 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2188 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.4188 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8367 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.4188 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9436 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7429 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8139 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4597 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0499 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.493 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2333 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9527 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8458 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.4088 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8458 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2611 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4843 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4088 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4843 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2297 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2366 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4562 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0512 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7439 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.487 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8203 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4597 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7429 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8139 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2333 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0499 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235614 0.982506 1.206370 2 1 0 0.227054 1.296148 2.125798 3 1 0 -1.299357 0.851280 1.278800 4 6 0 0.307833 1.406131 -0.000020 5 1 0 1.318030 1.776239 -0.000069 6 6 0 -0.235690 0.982505 -1.206358 7 1 0 0.226903 1.296110 -2.125835 8 1 0 -1.299421 0.851179 -1.278686 9 6 0 0.235614 -0.982506 1.206370 10 1 0 -0.227054 -1.296148 2.125798 11 1 0 1.299357 -0.851280 1.278800 12 6 0 -0.307833 -1.406131 -0.000020 13 1 0 -1.318030 -1.776239 -0.000069 14 6 0 0.235690 -0.982505 -1.206358 15 1 0 -0.226903 -1.296110 -2.125835 16 1 0 1.299421 -0.851179 -1.278686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801456 0.000000 4 C 1.389305 2.130193 2.127510 0.000000 5 H 2.121159 2.437216 3.056430 1.075861 0.000000 6 C 2.412727 3.378722 2.706402 1.389290 2.121129 7 H 3.378736 4.251633 3.757510 2.130198 2.437204 8 H 2.706369 3.757477 2.557486 2.127492 3.056410 9 C 2.020725 2.457170 2.392520 2.676972 3.199655 10 H 2.457170 2.631769 2.545326 3.479585 4.043037 11 H 2.392520 2.545326 3.106770 2.777481 2.922277 12 C 2.676972 3.479585 2.777481 2.878864 3.573640 13 H 3.199655 4.043037 2.922277 3.573640 4.423675 14 C 3.147165 4.036780 3.448933 2.676945 3.199572 15 H 4.036800 5.000226 4.165690 3.479531 4.042898 16 H 3.448802 4.165512 4.024021 2.777352 2.922077 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801468 0.000000 9 C 3.147165 4.036800 3.448802 0.000000 10 H 4.036780 5.000226 4.165512 1.076002 0.000000 11 H 3.448933 4.165690 4.024021 1.074251 1.801456 12 C 2.676945 3.479531 2.777352 1.389305 2.130193 13 H 3.199572 4.042898 2.922077 2.121159 2.437216 14 C 2.020758 2.457153 2.392529 2.412727 3.378722 15 H 2.457153 2.631643 2.545350 3.378736 4.251633 16 H 2.392529 2.545350 3.106767 2.706369 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127510 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706402 1.389290 2.121129 0.000000 15 H 3.757510 2.130198 2.437204 1.076001 0.000000 16 H 2.557486 2.127492 3.056410 1.074245 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000037 1.010363 1.206371 2 1 0 0.523096 1.207444 2.125800 3 1 0 -1.064975 1.130855 1.278801 4 6 0 0.627299 1.295554 -0.000018 5 1 0 1.695957 1.419843 -0.000067 6 6 0 -0.000037 1.010379 -1.206356 7 1 0 0.522941 1.207443 -2.125833 8 1 0 -1.065061 1.130773 -1.278684 9 6 0 -0.000037 -1.010363 1.206371 10 1 0 -0.523096 -1.207444 2.125800 11 1 0 1.064975 -1.130855 1.278801 12 6 0 -0.627299 -1.295554 -0.000018 13 1 0 -1.695957 -1.419843 -0.000067 14 6 0 0.000037 -1.010379 -1.206356 15 1 0 -0.522941 -1.207443 -2.125833 16 1 0 1.065061 -1.130773 -1.278684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895632 4.0334638 2.4711550 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48824 1.61273 1.62752 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372914 0.387630 0.397060 0.438471 -0.042396 -0.112719 2 H 0.387630 0.471788 -0.024087 -0.044486 -0.002380 0.003382 3 H 0.397060 -0.024087 0.474376 -0.049697 0.002274 0.000558 4 C 0.438471 -0.044486 -0.049697 5.303578 0.407692 0.438495 5 H -0.042396 -0.002380 0.002274 0.407692 0.468775 -0.042400 6 C -0.112719 0.003382 0.000558 0.438495 -0.042400 5.372937 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397063 9 C 0.093362 -0.010549 -0.020978 -0.055771 0.000219 -0.018447 10 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020978 -0.000563 0.000957 -0.006375 0.000397 0.000460 12 C -0.055771 0.001084 -0.006375 -0.052703 0.000010 -0.055773 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C -0.018447 0.000187 0.000460 -0.055773 0.000218 0.093316 15 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 16 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020977 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093362 -0.010549 -0.020978 -0.055771 2 H -0.000062 -0.000042 -0.010549 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020978 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049699 -0.055771 0.001084 -0.006375 -0.052703 5 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 6 C 0.387631 0.397063 -0.018447 0.000187 0.000460 -0.055773 7 H 0.471778 -0.024085 0.000187 0.000000 -0.000011 0.001084 8 H -0.024085 0.474370 0.000460 -0.000011 -0.000005 -0.006377 9 C 0.000187 0.000460 5.372914 0.387630 0.397060 0.438471 10 H 0.000000 -0.000011 0.387630 0.471788 -0.024087 -0.044486 11 H -0.000011 -0.000005 0.397060 -0.024087 0.474376 -0.049697 12 C 0.001084 -0.006377 0.438471 -0.044486 -0.049697 5.303578 13 H -0.000016 0.000397 -0.042396 -0.002380 0.002274 0.407692 14 C -0.010548 -0.020977 -0.112719 0.003382 0.000558 0.438495 15 H -0.000291 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000957 0.000558 -0.000042 0.001850 -0.049699 13 14 15 16 1 C 0.000219 -0.018447 0.000187 0.000460 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055773 0.001084 -0.006377 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093316 -0.010548 -0.020977 7 H -0.000016 -0.010548 -0.000291 -0.000563 8 H 0.000397 -0.020977 -0.000563 0.000957 9 C -0.042396 -0.112719 0.003382 0.000558 10 H -0.002380 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001850 12 C 0.407692 0.438495 -0.044485 -0.049699 13 H 0.468775 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372937 0.387631 0.397063 15 H -0.002379 0.387631 0.471778 -0.024085 16 H 0.002274 0.397063 -0.024085 0.474370 Mulliken charges: 1 1 C -0.433383 2 H 0.218416 3 H 0.223824 4 C -0.225049 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433383 10 H 0.218416 11 H 0.223824 12 C -0.225049 13 H 0.207327 14 C -0.433383 15 H 0.218421 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017722 6 C 0.008865 9 C 0.008857 12 C -0.017722 14 C 0.008865 Electronic spatial extent (au): = 569.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8881 ZZ= -35.6386 XY= -0.0803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5986 YY= -5.9240 ZZ= 3.3255 XY= -0.0803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7097 YYYY= -393.4522 ZZZZ= -308.3067 XXXY= -29.5234 XXXZ= 0.0000 YYYX= -34.8357 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9801 XXZZ= -69.6026 YYZZ= -110.7344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9824 N-N= 2.317447404400D+02 E-N=-1.001829445163D+03 KE= 2.312256922409D+02 Symmetry A KE= 1.160242348075D+02 Symmetry B KE= 1.152014574334D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|AL1913|22-Oct-2015| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-0.2356141773,0.9825062065,1. 2063697074|H,0.2270539022,1.2961475405,2.1257978055|H,-1.2993566432,0. 8512796837,1.2787995812|C,0.3078327669,1.4061306554,-0.0000199522|H,1. 3180296563,1.7762386474,-0.0000685601|C,-0.2356896872,0.9825049863,-1. 2063575901|H,0.2269027977,1.2961099317,-2.1258348939|H,-1.2994208101,0 .8511793469,-1.2786860919|C,0.2356141773,-0.982506208,1.2063697062|H,- 0.2270539022,-1.2961475432,2.1257978038|H,1.2993566432,-0.8512796853,1 .2787995801|C,-0.3078327669,-1.4061306554,-0.000019954|H,-1.3180296563 ,-1.7762386474,-0.0000685623|C,0.2356896872,-0.9825049848,-1.206357591 3|H,-0.2269027977,-1.2961099291,-2.1258348955|H,1.2994208101,-0.851179 3452,-1.2786860929||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223 |RMSD=2.549e-009|RMSF=2.198e-005|Dipole=0.,0.,-0.00005|Quadrupole=1.61 43713,-4.0867641,2.4723928,1.3838812,0.,0.|PG=C02 [X(C6H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:26:03 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2356141773,0.9825062065,1.2063697074 H,0,0.2270539022,1.2961475405,2.1257978055 H,0,-1.2993566432,0.8512796837,1.2787995812 C,0,0.3078327669,1.4061306554,-0.0000199522 H,0,1.3180296563,1.7762386474,-0.0000685601 C,0,-0.2356896872,0.9825049863,-1.2063575901 H,0,0.2269027977,1.2961099317,-2.1258348939 H,0,-1.2994208101,0.8511793469,-1.2786860919 C,0,0.2356141773,-0.982506208,1.2063697062 H,0,-0.2270539022,-1.2961475432,2.1257978038 H,0,1.2993566432,-0.8512796853,1.2787995801 C,0,-0.3078327669,-1.4061306554,-0.000019954 H,0,-1.3180296563,-1.7762386474,-0.0000685623 C,0,0.2356896872,-0.9825049848,-1.2063575913 H,0,-0.2269027977,-1.2961099291,-2.1258348955 H,0,1.2994208101,-0.8511793452,-1.2786860929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8145 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.555 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8902 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.438 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8466 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1788 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5295 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1774 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8903 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8442 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.552 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4369 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.555 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.438 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8466 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8145 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0065 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8902 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1788 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5295 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1774 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8442 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.552 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4369 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0083 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8903 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0512 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7439 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.487 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8203 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2366 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4562 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2701 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4743 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8367 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4743 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2188 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.4188 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8367 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.4188 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9436 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7429 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8139 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4597 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0499 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.493 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2333 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9527 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8458 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.4088 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8458 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2611 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4843 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.4088 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4843 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2297 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2366 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4562 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0512 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7439 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.487 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8203 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4597 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7429 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8139 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2333 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0499 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.493 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235614 0.982506 1.206370 2 1 0 0.227054 1.296148 2.125798 3 1 0 -1.299357 0.851280 1.278800 4 6 0 0.307833 1.406131 -0.000020 5 1 0 1.318030 1.776239 -0.000069 6 6 0 -0.235690 0.982505 -1.206358 7 1 0 0.226903 1.296110 -2.125835 8 1 0 -1.299421 0.851179 -1.278686 9 6 0 0.235614 -0.982506 1.206370 10 1 0 -0.227054 -1.296148 2.125798 11 1 0 1.299357 -0.851280 1.278800 12 6 0 -0.307833 -1.406131 -0.000020 13 1 0 -1.318030 -1.776239 -0.000069 14 6 0 0.235690 -0.982505 -1.206358 15 1 0 -0.226903 -1.296110 -2.125835 16 1 0 1.299421 -0.851179 -1.278686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801456 0.000000 4 C 1.389305 2.130193 2.127510 0.000000 5 H 2.121159 2.437216 3.056430 1.075861 0.000000 6 C 2.412727 3.378722 2.706402 1.389290 2.121129 7 H 3.378736 4.251633 3.757510 2.130198 2.437204 8 H 2.706369 3.757477 2.557486 2.127492 3.056410 9 C 2.020725 2.457170 2.392520 2.676972 3.199655 10 H 2.457170 2.631769 2.545326 3.479585 4.043037 11 H 2.392520 2.545326 3.106770 2.777481 2.922277 12 C 2.676972 3.479585 2.777481 2.878864 3.573640 13 H 3.199655 4.043037 2.922277 3.573640 4.423675 14 C 3.147165 4.036780 3.448933 2.676945 3.199572 15 H 4.036800 5.000226 4.165690 3.479531 4.042898 16 H 3.448802 4.165512 4.024021 2.777352 2.922077 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801468 0.000000 9 C 3.147165 4.036800 3.448802 0.000000 10 H 4.036780 5.000226 4.165512 1.076002 0.000000 11 H 3.448933 4.165690 4.024021 1.074251 1.801456 12 C 2.676945 3.479531 2.777352 1.389305 2.130193 13 H 3.199572 4.042898 2.922077 2.121159 2.437216 14 C 2.020758 2.457153 2.392529 2.412727 3.378722 15 H 2.457153 2.631643 2.545350 3.378736 4.251633 16 H 2.392529 2.545350 3.106767 2.706369 3.757477 11 12 13 14 15 11 H 0.000000 12 C 2.127510 0.000000 13 H 3.056430 1.075861 0.000000 14 C 2.706402 1.389290 2.121129 0.000000 15 H 3.757510 2.130198 2.437204 1.076001 0.000000 16 H 2.557486 2.127492 3.056410 1.074245 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000037 1.010363 1.206371 2 1 0 0.523096 1.207444 2.125800 3 1 0 -1.064975 1.130855 1.278801 4 6 0 0.627299 1.295554 -0.000018 5 1 0 1.695957 1.419843 -0.000067 6 6 0 -0.000037 1.010379 -1.206356 7 1 0 0.522941 1.207443 -2.125833 8 1 0 -1.065061 1.130773 -1.278684 9 6 0 -0.000037 -1.010363 1.206371 10 1 0 -0.523096 -1.207444 2.125800 11 1 0 1.064975 -1.130855 1.278801 12 6 0 -0.627299 -1.295554 -0.000018 13 1 0 -1.695957 -1.419843 -0.000067 14 6 0 0.000037 -1.010379 -1.206356 15 1 0 -0.522941 -1.207443 -2.125833 16 1 0 1.065061 -1.130773 -1.278684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895632 4.0334638 2.4711550 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7447404400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\Chair_GuessTS_frozen_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322320 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.46D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.12D-12 8.30D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.32D-12 3.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.80D-14 7.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-02 9.95D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.68D-03 1.53D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.13D-05 1.71D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.23D-06 2.10D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.39D-08 2.90D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D-10 2.19D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 9.00D-13 1.38D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 6.02D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48824 1.61273 1.62752 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372914 0.387630 0.397060 0.438471 -0.042396 -0.112719 2 H 0.387630 0.471788 -0.024087 -0.044486 -0.002380 0.003382 3 H 0.397060 -0.024087 0.474376 -0.049697 0.002274 0.000558 4 C 0.438471 -0.044486 -0.049697 5.303578 0.407692 0.438495 5 H -0.042396 -0.002380 0.002274 0.407692 0.468775 -0.042400 6 C -0.112719 0.003382 0.000558 0.438495 -0.042400 5.372937 7 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 8 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397063 9 C 0.093362 -0.010549 -0.020978 -0.055771 0.000219 -0.018447 10 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020978 -0.000563 0.000957 -0.006375 0.000397 0.000460 12 C -0.055771 0.001084 -0.006375 -0.052703 0.000010 -0.055773 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C -0.018447 0.000187 0.000460 -0.055773 0.000218 0.093316 15 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 16 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020977 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093362 -0.010549 -0.020978 -0.055771 2 H -0.000062 -0.000042 -0.010549 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020978 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049699 -0.055771 0.001084 -0.006375 -0.052703 5 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 6 C 0.387631 0.397063 -0.018447 0.000187 0.000460 -0.055773 7 H 0.471778 -0.024085 0.000187 0.000000 -0.000011 0.001084 8 H -0.024085 0.474370 0.000460 -0.000011 -0.000005 -0.006377 9 C 0.000187 0.000460 5.372914 0.387630 0.397060 0.438471 10 H 0.000000 -0.000011 0.387630 0.471788 -0.024087 -0.044486 11 H -0.000011 -0.000005 0.397060 -0.024087 0.474376 -0.049697 12 C 0.001084 -0.006377 0.438471 -0.044486 -0.049697 5.303578 13 H -0.000016 0.000397 -0.042396 -0.002380 0.002274 0.407692 14 C -0.010548 -0.020977 -0.112719 0.003382 0.000558 0.438495 15 H -0.000291 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000957 0.000558 -0.000042 0.001850 -0.049699 13 14 15 16 1 C 0.000219 -0.018447 0.000187 0.000460 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000397 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055773 0.001084 -0.006377 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093316 -0.010548 -0.020977 7 H -0.000016 -0.010548 -0.000291 -0.000563 8 H 0.000397 -0.020977 -0.000563 0.000957 9 C -0.042396 -0.112719 0.003382 0.000558 10 H -0.002380 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000558 -0.000042 0.001850 12 C 0.407692 0.438495 -0.044485 -0.049699 13 H 0.468775 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372937 0.387631 0.397063 15 H -0.002379 0.387631 0.471778 -0.024085 16 H 0.002274 0.397063 -0.024085 0.474370 Mulliken charges: 1 1 C -0.433383 2 H 0.218416 3 H 0.223824 4 C -0.225049 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433383 10 H 0.218416 11 H 0.223824 12 C -0.225049 13 H 0.207327 14 C -0.433383 15 H 0.218421 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017722 6 C 0.008865 9 C 0.008857 12 C -0.017722 14 C 0.008865 APT charges: 1 1 C 0.084237 2 H 0.017986 3 H -0.009715 4 C -0.212415 5 H 0.027391 6 C 0.084224 7 H 0.018002 8 H -0.009709 9 C 0.084237 10 H 0.017986 11 H -0.009715 12 C -0.212415 13 H 0.027391 14 C 0.084224 15 H 0.018002 16 H -0.009709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 4 C -0.185024 6 C 0.092517 9 C 0.092507 12 C -0.185024 14 C 0.092517 Electronic spatial extent (au): = 569.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8881 ZZ= -35.6386 XY= -0.0803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5986 YY= -5.9240 ZZ= 3.3255 XY= -0.0803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7097 YYYY= -393.4522 ZZZZ= -308.3067 XXXY= -29.5234 XXXZ= 0.0000 YYYX= -34.8357 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9801 XXZZ= -69.6026 YYZZ= -110.7344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9824 N-N= 2.317447404400D+02 E-N=-1.001829445152D+03 KE= 2.312256922366D+02 Symmetry A KE= 1.160242348068D+02 Symmetry B KE= 1.152014574299D+02 Exact polarizability: 53.545 8.581 60.380 0.000 0.000 70.958 Approx polarizability: 50.670 10.853 59.064 0.000 0.000 69.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8844 -0.0005 0.0002 0.0005 2.3123 5.8147 Low frequencies --- 8.4076 209.6358 395.8803 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0180357 7.4745710 2.5533268 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0071466 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8844 209.6358 395.8803 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8307 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9684 Depolar (P) -- 0.2454 0.3173 0.3829 Depolar (U) -- 0.3941 0.4817 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 3 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 4 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 5 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 6 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 7 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 8 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 9 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 10 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 11 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 12 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 13 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 14 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 15 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 16 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 4 5 6 B B A Frequencies -- 419.1622 421.9356 496.9439 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3643 0.0000 Raman Activ -- 17.2353 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 3 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 4 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 5 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 6 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 7 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 8 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 9 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 10 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 11 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 12 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 13 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 14 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 15 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 16 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 7 8 9 B A B Frequencies -- 527.9340 574.7003 876.1739 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2929 0.0000 171.5252 Raman Activ -- 0.0000 36.1801 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.07 0.07 -0.08 -0.05 0.02 0.04 0.02 2 1 -0.23 0.06 0.03 -0.03 -0.05 0.01 -0.02 0.38 -0.03 3 1 -0.04 -0.18 -0.27 0.06 -0.13 -0.11 -0.01 -0.14 -0.03 4 6 0.07 0.08 0.00 0.07 0.21 0.00 -0.02 -0.15 0.00 5 1 0.03 0.36 0.00 0.02 0.59 0.00 -0.09 0.36 0.00 6 6 -0.01 -0.05 0.07 0.07 -0.08 0.05 0.02 0.04 -0.02 7 1 -0.23 0.06 -0.03 -0.03 -0.05 -0.01 -0.02 0.38 0.03 8 1 -0.04 -0.18 0.27 0.06 -0.13 0.11 -0.01 -0.14 0.03 9 6 -0.01 -0.05 0.07 -0.07 0.08 -0.05 0.02 0.04 -0.02 10 1 -0.23 0.06 -0.03 0.03 0.05 0.01 -0.02 0.38 0.03 11 1 -0.04 -0.18 0.27 -0.06 0.13 -0.11 -0.01 -0.14 0.03 12 6 0.07 0.08 0.00 -0.07 -0.21 0.00 -0.02 -0.15 0.00 13 1 0.03 0.36 0.00 -0.02 -0.59 0.00 -0.09 0.36 0.00 14 6 -0.01 -0.05 -0.07 -0.07 0.08 0.05 0.02 0.04 0.02 15 1 -0.23 0.06 0.03 0.03 0.05 -0.01 -0.02 0.38 -0.03 16 1 -0.04 -0.18 -0.27 -0.06 0.13 0.11 -0.01 -0.14 -0.03 10 11 12 A A B Frequencies -- 876.6039 905.2665 909.6174 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1245 0.0000 Raman Activ -- 9.7569 0.0000 0.7361 Depolar (P) -- 0.7227 0.3297 0.7500 Depolar (U) -- 0.8390 0.4959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 2 1 0.07 -0.34 -0.02 0.05 -0.45 0.02 0.19 -0.26 -0.11 3 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 4 6 -0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 5 1 0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 6 6 -0.02 0.00 0.04 -0.01 0.03 -0.04 0.05 0.01 -0.03 7 1 0.07 -0.34 0.02 -0.05 0.45 0.02 -0.19 0.26 -0.11 8 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 9 6 0.02 0.00 -0.04 -0.01 0.03 -0.04 -0.05 -0.01 0.03 10 1 -0.07 0.34 -0.02 -0.05 0.45 0.02 0.19 -0.26 0.11 11 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 12 6 0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 13 1 -0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 14 6 0.02 0.00 0.04 0.01 -0.03 -0.04 0.05 0.01 0.03 15 1 -0.07 0.34 0.02 0.05 -0.45 0.02 -0.19 0.26 0.11 16 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 13 14 15 A A B Frequencies -- 1019.0799 1087.1272 1097.1570 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9038 IR Inten -- 3.5103 0.0000 38.4072 Raman Activ -- 0.0000 36.3203 0.0000 Depolar (P) -- 0.7479 0.1277 0.7500 Depolar (U) -- 0.8557 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.01 -0.01 0.03 -0.12 0.02 0.00 0.06 2 1 0.21 -0.07 -0.15 0.24 -0.21 -0.22 -0.17 0.16 0.14 3 1 -0.03 0.25 0.29 0.01 -0.03 0.09 -0.01 -0.25 -0.08 4 6 0.00 0.00 -0.02 -0.03 -0.10 0.00 -0.02 0.05 0.00 5 1 0.00 0.00 0.20 -0.10 0.36 0.00 0.04 -0.45 0.00 6 6 0.08 -0.02 -0.01 -0.01 0.03 0.12 0.02 0.00 -0.06 7 1 -0.21 0.07 -0.15 0.24 -0.21 0.22 -0.17 0.16 -0.14 8 1 0.03 -0.25 0.29 0.01 -0.03 -0.09 -0.01 -0.25 0.08 9 6 0.08 -0.02 -0.01 0.01 -0.03 -0.12 0.02 0.00 -0.06 10 1 -0.21 0.07 -0.15 -0.24 0.21 -0.22 -0.17 0.16 -0.14 11 1 0.03 -0.25 0.29 -0.01 0.03 0.09 -0.01 -0.25 0.08 12 6 0.00 0.00 -0.02 0.03 0.10 0.00 -0.02 0.05 0.00 13 1 0.00 0.00 0.20 0.10 -0.36 0.00 0.04 -0.45 0.00 14 6 -0.08 0.02 -0.01 0.01 -0.03 0.12 0.02 0.00 0.06 15 1 0.21 -0.07 -0.15 -0.24 0.21 0.22 -0.17 0.16 0.14 16 1 -0.03 0.25 0.29 -0.01 0.03 -0.09 -0.01 -0.25 -0.08 16 17 18 B B A Frequencies -- 1107.3601 1135.2378 1137.1325 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3497 2.7743 Raman Activ -- 3.5507 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1570 Depolar (U) -- 0.8571 0.8571 0.2713 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 2 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 3 1 0.03 0.22 -0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.26 -0.03 -0.33 0.00 0.00 0.00 0.16 6 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 7 1 0.16 0.22 0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 8 1 -0.03 -0.23 -0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 9 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 10 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 11 1 0.03 0.22 0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 12 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.26 -0.03 -0.33 0.00 0.00 0.00 0.16 14 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 15 1 0.16 0.22 -0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 16 1 -0.03 -0.23 0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 19 20 21 A A B Frequencies -- 1164.8618 1221.8267 1247.2735 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9701 12.5459 7.7204 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.06 0.04 0.02 -0.03 0.00 0.07 -0.01 2 1 0.10 0.39 -0.20 0.02 0.03 -0.02 0.00 -0.36 0.06 3 1 0.03 0.16 -0.01 0.00 -0.45 -0.03 -0.04 -0.33 0.05 4 6 -0.03 0.04 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 5 1 -0.01 -0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.06 0.04 0.02 0.03 0.00 -0.07 -0.01 7 1 0.10 0.39 0.20 0.02 0.03 0.02 0.00 0.36 0.06 8 1 0.03 0.16 0.01 0.00 -0.45 0.03 0.04 0.33 0.05 9 6 -0.01 0.03 -0.06 -0.04 -0.02 -0.03 0.00 0.07 0.01 10 1 -0.10 -0.39 -0.20 -0.02 -0.03 -0.02 0.00 -0.36 -0.06 11 1 -0.03 -0.16 -0.01 0.00 0.45 -0.03 -0.04 -0.33 -0.05 12 6 0.03 -0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 13 1 0.01 0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 14 6 -0.01 0.03 0.06 -0.04 -0.02 0.03 0.00 -0.07 0.01 15 1 -0.10 -0.39 0.20 -0.02 -0.03 0.02 0.00 0.36 -0.06 16 1 -0.03 -0.16 0.01 0.00 0.45 0.03 0.04 0.33 -0.05 22 23 24 B A A Frequencies -- 1267.0213 1367.9122 1391.3944 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2122 2.9456 0.0000 Raman Activ -- 0.0000 0.0000 23.8400 Depolar (P) -- 0.7500 0.5333 0.2107 Depolar (U) -- 0.8571 0.6956 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 2 1 -0.07 0.26 0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 3 1 0.04 0.40 -0.08 0.07 0.18 -0.19 -0.07 -0.18 0.39 4 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 5 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 6 6 0.01 -0.07 -0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 7 1 -0.07 0.26 -0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 8 1 0.04 0.40 0.08 -0.07 -0.18 -0.19 -0.07 -0.18 -0.39 9 6 0.01 -0.07 -0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 10 1 -0.07 0.26 -0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 11 1 0.04 0.40 0.08 -0.07 -0.18 -0.19 0.07 0.18 0.39 12 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 13 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 14 6 0.01 -0.07 0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 15 1 -0.07 0.26 0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 16 1 0.04 0.40 -0.08 0.07 0.18 -0.19 0.07 0.18 -0.39 25 26 27 B B A Frequencies -- 1411.9853 1414.2475 1575.2757 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9034 Raman Activ -- 26.1243 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1428 Depolar (U) -- 0.8571 0.8571 0.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.23 0.06 -0.19 3 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 4 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 5 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 6 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 7 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 8 1 -0.06 -0.06 -0.19 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 9 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 10 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.23 -0.06 -0.19 11 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 12 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 13 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 14 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 15 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 16 1 -0.06 -0.06 0.19 -0.07 -0.10 0.38 -0.03 0.01 -0.14 28 29 30 B A B Frequencies -- 1605.9820 1677.7006 1679.4339 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4849 Raman Activ -- 18.3048 0.0000 0.0000 Depolar (P) -- 0.7500 0.1685 0.7500 Depolar (U) -- 0.8571 0.2885 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 2 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 3 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 4 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.02 0.02 0.00 5 1 0.00 0.00 0.30 0.00 0.00 0.21 0.03 0.00 0.00 6 6 -0.02 0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 7 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 8 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 9 6 0.02 -0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 10 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 11 1 0.04 0.08 -0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 12 6 0.00 0.00 0.10 0.00 0.00 -0.09 0.02 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.21 0.03 0.00 0.00 14 6 -0.02 0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 15 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 16 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 31 32 33 A B B Frequencies -- 1680.7060 1731.9508 3299.1161 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4458 6.8005 IR Inten -- 0.0000 0.0000 18.9765 Raman Activ -- 18.7658 3.3491 0.0267 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.04 -0.01 0.11 0.01 -0.01 -0.03 2 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 0.19 0.06 0.33 3 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 -0.27 0.02 0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 5 1 -0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 -0.04 0.00 6 6 0.04 0.00 0.06 0.04 0.01 0.11 0.01 -0.01 0.03 7 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 0.18 0.06 -0.31 8 1 0.06 0.06 -0.32 0.07 0.02 -0.32 -0.25 0.02 -0.01 9 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 0.01 -0.01 0.03 10 1 0.33 -0.03 0.15 0.22 -0.03 0.02 0.19 0.06 -0.33 11 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 -0.27 0.02 -0.01 12 6 0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 13 1 0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 -0.04 0.00 14 6 -0.04 0.00 0.06 0.04 0.01 -0.11 0.01 -0.01 -0.03 15 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 0.18 0.06 0.31 16 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 -0.25 0.02 0.01 34 35 36 B A A Frequencies -- 3299.6203 3303.9067 3305.9894 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0102 0.0012 42.1602 Raman Activ -- 48.6278 148.5657 0.0034 Depolar (P) -- 0.7500 0.2705 0.4228 Depolar (U) -- 0.8571 0.4258 0.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.01 -0.01 -0.03 2 1 -0.19 -0.06 -0.31 -0.17 -0.06 -0.30 0.18 0.06 0.31 3 1 0.32 -0.03 -0.01 0.23 -0.02 -0.01 -0.34 0.03 0.02 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 7 1 0.19 0.06 -0.33 -0.17 -0.06 0.29 -0.19 -0.06 0.31 8 1 -0.33 0.03 -0.01 0.23 -0.02 0.01 0.34 -0.03 0.02 9 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 10 1 -0.19 -0.06 0.31 0.17 0.06 -0.30 -0.18 -0.06 0.31 11 1 0.32 -0.03 0.01 -0.23 0.02 -0.01 0.34 -0.03 0.02 12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 15 1 0.19 0.06 0.33 0.17 0.06 0.29 0.19 0.06 0.31 16 1 -0.33 0.03 0.01 -0.23 0.02 0.01 -0.34 0.03 0.02 37 38 39 B A A Frequencies -- 3316.7664 3319.3614 3372.4057 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6196 0.0000 6.2162 Raman Activ -- 0.0000 320.6452 0.0021 Depolar (P) -- 0.7500 0.1409 0.5898 Depolar (U) -- 0.8571 0.2470 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 2 1 0.04 0.01 0.07 0.07 0.02 0.12 -0.16 -0.06 -0.29 3 1 -0.22 0.02 0.01 -0.26 0.02 0.02 -0.36 0.04 0.03 4 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 1 0.62 0.08 0.00 0.56 0.07 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 7 1 0.04 0.01 -0.07 0.07 0.02 -0.12 0.16 0.06 -0.29 8 1 -0.22 0.02 -0.01 -0.27 0.02 -0.02 0.36 -0.04 0.03 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 0.16 0.06 -0.29 11 1 -0.22 0.02 -0.01 0.26 -0.02 0.02 0.36 -0.04 0.03 12 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 0.62 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 -0.16 -0.06 -0.29 16 1 -0.22 0.02 0.01 0.27 -0.02 -0.02 -0.36 0.04 0.03 40 41 42 A B B Frequencies -- 3378.0258 3378.4066 3382.9197 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3171 Raman Activ -- 124.7246 93.3469 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 3 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.36 0.04 0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 6 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 7 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 8 1 0.35 -0.03 0.03 -0.37 0.04 -0.03 -0.37 0.04 -0.03 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 11 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.36 0.04 -0.03 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 16 1 -0.35 0.03 0.03 -0.37 0.04 0.03 -0.37 0.04 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22722 447.44202 730.32293 X 0.24065 0.00000 0.97061 Y 0.97061 0.00000 -0.24065 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58956 4.03346 2.47116 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.4 (Joules/Mol) 95.76850 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.86 1260.62 1261.24 1302.48 1308.73 1466.23 1564.13 1578.56 1593.24 1633.35 1636.08 1675.97 1757.93 1794.55 1822.96 1968.12 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124765 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409445D-57 -57.387804 -132.140303 Total V=0 0.647005D+13 12.810907 29.498204 Vib (Bot) 0.218340D-69 -69.660866 -160.400071 Vib (Bot) 1 0.947573D+00 -0.023387 -0.053851 Vib (Bot) 2 0.451581D+00 -0.345264 -0.795000 Vib (Bot) 3 0.419174D+00 -0.377606 -0.869470 Vib (Bot) 4 0.415536D+00 -0.381392 -0.878186 Vib (Bot) 5 0.331624D+00 -0.479354 -1.103754 Vib (Bot) 6 0.303516D+00 -0.517818 -1.192320 Vib (Bot) 7 0.266557D+00 -0.574211 -1.322169 Vib (V=0) 0.345021D+01 0.537846 1.238436 Vib (V=0) 1 0.157140D+01 0.196286 0.451966 Vib (V=0) 2 0.117374D+01 0.069572 0.160195 Vib (V=0) 3 0.115246D+01 0.061627 0.141900 Vib (V=0) 4 0.115013D+01 0.060747 0.139876 Vib (V=0) 5 0.109998D+01 0.041384 0.095291 Vib (V=0) 6 0.108491D+01 0.035395 0.081499 Vib (V=0) 7 0.106661D+01 0.028008 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641600D+05 4.807264 11.069135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009649 -0.000040211 -0.000049726 2 1 -0.000003977 0.000018297 -0.000015182 3 1 0.000007050 -0.000007506 -0.000026158 4 6 0.000017772 0.000020950 -0.000004165 5 1 0.000000395 -0.000004214 0.000002097 6 6 0.000012198 -0.000029330 0.000054297 7 1 -0.000004773 0.000020509 0.000015796 8 1 0.000003917 -0.000007164 0.000023041 9 6 -0.000009649 0.000040211 -0.000049726 10 1 0.000003977 -0.000018297 -0.000015182 11 1 -0.000007050 0.000007506 -0.000026158 12 6 -0.000017772 -0.000020950 -0.000004165 13 1 -0.000000395 0.000004214 0.000002097 14 6 -0.000012198 0.000029330 0.000054297 15 1 0.000004773 -0.000020509 0.000015796 16 1 -0.000003917 0.000007164 0.000023041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054297 RMS 0.000021981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074926 RMS 0.000021155 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06712 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10402 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 -0.55170 0.55169 0.14749 0.14749 -0.14748 R14 D16 D38 D2 D34 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037769 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.33D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R4 3.81862 -0.00003 0.00000 -0.00055 -0.00055 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81868 -0.00001 0.00000 -0.00062 -0.00062 3.81806 R10 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A3 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A4 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A5 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A8 2.10364 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A9 2.06258 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77752 0.00001 0.00000 0.00011 0.00011 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A16 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A17 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A18 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A19 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A20 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A21 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A22 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A23 2.10364 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A24 2.06258 0.00002 0.00000 0.00024 0.00024 2.06283 A25 1.77752 0.00001 0.00000 0.00011 0.00011 1.77762 A26 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A27 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A28 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A29 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D2 3.10222 0.00001 0.00000 0.00047 0.00047 3.10268 D3 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D4 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D5 -1.59238 -0.00001 0.00000 0.00013 0.00013 -1.59224 D6 1.19479 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 1.03446 0.00001 0.00000 -0.00084 -0.00084 1.03362 D8 -0.98566 -0.00001 0.00000 -0.00098 -0.00098 -0.98664 D9 -3.10384 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D10 -0.98566 -0.00001 0.00000 -0.00098 -0.00098 -0.98664 D11 -3.00579 -0.00002 0.00000 -0.00111 -0.00111 -3.00690 D12 1.15923 -0.00002 0.00000 -0.00083 -0.00083 1.15839 D13 -3.10384 -0.00001 0.00000 -0.00070 -0.00070 -3.10453 D14 1.15923 -0.00002 0.00000 -0.00083 -0.00083 1.15839 D15 -0.95895 -0.00003 0.00000 -0.00055 -0.00055 -0.95950 D16 -3.10220 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D17 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D18 -1.19485 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D19 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D20 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D21 1.59232 0.00001 0.00000 -0.00008 -0.00008 1.59224 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 3.10399 0.00001 0.00000 0.00054 0.00054 3.10453 D24 -1.15905 0.00002 0.00000 0.00066 0.00066 -1.15839 D25 3.10399 0.00001 0.00000 0.00054 0.00054 3.10453 D26 -1.03430 -0.00001 0.00000 0.00069 0.00069 -1.03362 D27 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D28 -1.15905 0.00002 0.00000 0.00066 0.00066 -1.15839 D29 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D30 3.00598 0.00002 0.00000 0.00092 0.00092 3.00690 D31 -1.59238 -0.00001 0.00000 0.00013 0.00013 -1.59224 D32 1.19479 -0.00001 0.00000 0.00009 0.00009 1.19487 D33 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D34 3.10222 0.00001 0.00000 0.00047 0.00047 3.10268 D35 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D36 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D37 -1.19485 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D38 -3.10220 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D39 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D40 1.59232 0.00001 0.00000 -0.00008 -0.00008 1.59224 D41 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D42 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.573078D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0065 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.555 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8902 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.438 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8466 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1788 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8903 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8442 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.552 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4369 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.555 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.438 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8466 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8145 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0065 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8902 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1788 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5295 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1774 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8442 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.552 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4369 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0083 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8903 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7439 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.487 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8203 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2366 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4562 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2701 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4743 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8367 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4743 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2188 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.4188 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8367 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.4188 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9436 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7429 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8139 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4597 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0499 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.493 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2333 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9527 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8458 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.4088 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8458 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2611 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4843 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4088 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4843 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2297 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2366 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4562 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0512 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7439 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.487 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8203 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4597 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7429 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8139 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2333 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0499 -DE/DX = 0.0 ! ! 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:26:08 2015.