Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 608. 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 13-Oct-2015 ****************************************** %chk=L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70769 -0.58998 -1.34921 H 0.88494 -0.272 -2.3599 H 0.30209 -1.57832 -1.24954 C 1.43797 -0.0407 -0.31332 H 1.99943 0.85612 -0.50881 C 1.22549 -0.40146 1.00302 H 0.84831 -1.37923 1.23295 H 1.79751 0.06044 1.78623 C -0.70769 0.58998 1.34921 H -0.88494 0.272 2.3599 H -0.30209 1.57832 1.24954 C -1.43797 0.0407 0.31332 H -1.99943 -0.85612 0.50881 C -1.22549 0.40146 -1.00302 H -0.84831 1.37923 -1.23295 H -1.79751 -0.06044 -1.78623 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3813 estimate D2E/DX2 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.073 estimate D2E/DX2 ! ! R12 R(9,12) 1.3813 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3813 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9874 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0401 estimate D2E/DX2 ! ! A3 A(2,1,14) 99.1861 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.767 estimate D2E/DX2 ! ! A5 A(3,1,14) 93.9179 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.6339 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1028 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.969 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.105 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.7561 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0383 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.6383 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.011 estimate D2E/DX2 ! ! A14 A(7,6,9) 93.9028 estimate D2E/DX2 ! ! A15 A(8,6,9) 99.1726 estimate D2E/DX2 ! ! A16 A(6,9,10) 99.1861 estimate D2E/DX2 ! ! A17 A(6,9,11) 93.9179 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.6339 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9874 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0401 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.767 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1028 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.969 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.105 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.6383 estimate D2E/DX2 ! ! A26 A(1,14,15) 93.9028 estimate D2E/DX2 ! ! A27 A(1,14,16) 99.1726 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.7561 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.0383 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.011 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 14.4191 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.7457 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 167.6569 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -28.0165 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -92.1525 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.1742 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -177.8091 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -56.7333 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 59.3885 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 66.088 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -172.8362 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -56.7144 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -55.0018 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 66.074 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -177.8043 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 27.996 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -178.7339 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -72.1765 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -167.6777 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -14.4076 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 92.1498 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 177.8091 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -66.088 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 55.0018 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 56.7333 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 172.8362 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -66.074 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -59.3885 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 56.7144 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 177.8043 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 92.1525 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -72.1742 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -14.4191 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -178.7457 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -167.6569 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 28.0165 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 72.1765 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -27.996 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 178.7339 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -92.1498 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 167.6777 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 14.4076 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810821 0.000000 4 C 1.381333 2.132565 2.128612 0.000000 5 H 2.113312 2.437474 3.058780 1.075988 0.000000 6 C 2.415907 3.382595 2.704009 1.381318 2.113322 7 H 2.703741 3.759771 2.549660 2.128451 3.058693 8 H 3.382562 4.258368 3.760015 2.132512 2.437435 9 C 3.267572 4.127584 3.531948 2.786682 3.294168 10 H 4.127584 5.070005 4.226203 3.555250 4.109782 11 H 3.531948 4.226203 4.071213 2.844567 2.985024 12 C 2.786682 3.555250 2.844567 2.944542 3.627193 13 H 3.294168 4.109782 2.985024 3.627193 4.467464 14 C 2.199993 2.597805 2.512725 2.786609 3.294093 15 H 2.512458 2.645892 3.173448 2.844119 2.984572 16 H 2.597580 2.751256 2.645809 3.555023 4.109582 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811006 0.000000 9 C 2.199993 2.512458 2.597580 0.000000 10 H 2.597805 2.645892 2.751256 1.074261 0.000000 11 H 2.512725 3.173448 2.645809 1.072960 1.810821 12 C 2.786609 2.844119 3.555023 1.381333 2.132565 13 H 3.294093 2.984572 4.109582 2.113312 2.437474 14 C 3.267434 3.531438 4.127313 2.415907 3.382595 15 H 3.531438 4.070418 4.225522 2.703741 3.759771 16 H 4.127313 4.225522 5.069642 3.382562 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128612 0.000000 13 H 3.058780 1.075988 0.000000 14 C 2.704009 1.381318 2.113322 0.000000 15 H 2.549660 2.128451 3.058693 1.072920 0.000000 16 H 3.760015 2.132512 2.437435 1.074239 1.811006 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618999 3.6638393 2.3301439 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7215429220 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= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -231.615185609 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94005 -0.87943 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65314 -0.63692 -0.60332 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16892 0.28181 0.28804 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32720 0.32981 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41745 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58629 0.87532 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93208 0.98207 0.99652 1.06222 1.07155 Alpha virt. eigenvalues -- 1.07223 1.08350 1.11643 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24301 1.30014 1.30328 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40392 1.41087 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51061 1.60782 1.64793 1.65627 Alpha virt. eigenvalues -- 1.75792 1.86356 1.97259 2.23385 2.26195 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304120 0.389704 0.397099 0.441306 -0.040893 -0.106028 2 H 0.389704 0.470964 -0.023635 -0.046098 -0.002139 0.003065 3 H 0.397099 -0.023635 0.469749 -0.051663 0.002195 0.000585 4 C 0.441306 -0.046098 -0.051663 5.272807 0.405883 0.441283 5 H -0.040893 -0.002139 0.002195 0.405883 0.464203 -0.040892 6 C -0.106028 0.003065 0.000585 0.441283 -0.040892 5.304143 7 H 0.000588 -0.000016 0.001814 -0.051688 0.002195 0.397116 8 H 0.003064 -0.000058 -0.000016 -0.046105 -0.002137 0.389715 9 C -0.016846 0.000123 0.000322 -0.036285 0.000131 0.096386 10 H 0.000123 0.000000 -0.000005 0.000512 -0.000007 -0.006570 11 H 0.000322 -0.000005 0.000002 -0.003745 0.000266 -0.011854 12 C -0.036285 0.000512 -0.003745 -0.038457 0.000026 -0.036303 13 H 0.000131 -0.000007 0.000266 0.000026 0.000003 0.000132 14 C 0.096386 -0.006570 -0.011854 -0.036303 0.000132 -0.016850 15 H -0.011862 -0.000246 0.000524 -0.003748 0.000266 0.000323 16 H -0.006575 -0.000047 -0.000245 0.000512 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000588 0.003064 -0.016846 0.000123 0.000322 -0.036285 2 H -0.000016 -0.000058 0.000123 0.000000 -0.000005 0.000512 3 H 0.001814 -0.000016 0.000322 -0.000005 0.000002 -0.003745 4 C -0.051688 -0.046105 -0.036285 0.000512 -0.003745 -0.038457 5 H 0.002195 -0.002137 0.000131 -0.000007 0.000266 0.000026 6 C 0.397116 0.389715 0.096386 -0.006570 -0.011854 -0.036303 7 H 0.469701 -0.023605 -0.011862 -0.000246 0.000524 -0.003748 8 H -0.023605 0.470906 -0.006575 -0.000047 -0.000245 0.000512 9 C -0.011862 -0.006575 5.304120 0.389704 0.397099 0.441306 10 H -0.000246 -0.000047 0.389704 0.470964 -0.023635 -0.046098 11 H 0.000524 -0.000245 0.397099 -0.023635 0.469749 -0.051663 12 C -0.003748 0.000512 0.441306 -0.046098 -0.051663 5.272807 13 H 0.000266 -0.000007 -0.040893 -0.002139 0.002195 0.405883 14 C 0.000323 0.000124 -0.106028 0.003065 0.000585 0.441283 15 H 0.000002 -0.000005 0.000588 -0.000016 0.001814 -0.051688 16 H -0.000005 0.000000 0.003064 -0.000058 -0.000016 -0.046105 13 14 15 16 1 C 0.000131 0.096386 -0.011862 -0.006575 2 H -0.000007 -0.006570 -0.000246 -0.000047 3 H 0.000266 -0.011854 0.000524 -0.000245 4 C 0.000026 -0.036303 -0.003748 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016850 0.000323 0.000124 7 H 0.000266 0.000323 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040893 -0.106028 0.000588 0.003064 10 H -0.002139 0.003065 -0.000016 -0.000058 11 H 0.002195 0.000585 0.001814 -0.000016 12 C 0.405883 0.441283 -0.051688 -0.046105 13 H 0.464203 -0.040892 0.002195 -0.002137 14 C -0.040892 5.304143 0.397116 0.389715 15 H 0.002195 0.397116 0.469701 -0.023605 16 H -0.002137 0.389715 -0.023605 0.470906 Mulliken charges: 1 1 C -0.414354 2 H 0.214454 3 H 0.218609 4 C -0.248236 5 H 0.210776 6 C -0.414373 7 H 0.218643 8 H 0.214481 9 C -0.414354 10 H 0.214454 11 H 0.218609 12 C -0.248236 13 H 0.210776 14 C -0.414373 15 H 0.218643 16 H 0.214481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018709 4 C -0.037460 6 C 0.018751 9 C 0.018709 12 C -0.037460 14 C 0.018751 Electronic spatial extent (au): = 594.6452 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= -42.4871 YY= -37.8671 ZZ= -35.8517 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7518 YY= 0.8682 ZZ= 2.8836 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 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= -404.7630 YYYY= -107.9095 ZZZZ= -306.5177 XXXY= 53.1394 XXXZ= 10.9239 YYYX= 35.7633 YYYZ= -16.8831 ZZZX= 3.2204 ZZZY= -16.1021 XXYY= -85.9903 XXZZ= -113.3000 YYZZ= -73.3960 XXYZ= -7.7689 YYXZ= 2.0862 ZZXY= 14.0930 N-N= 2.277215429220D+02 E-N=-9.937157413852D+02 KE= 2.311156446437D+02 Symmetry AG KE= 1.142070901297D+02 Symmetry AU KE= 1.169085545140D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009907166 0.005036924 0.001784712 2 1 -0.000009920 0.000026834 0.000009220 3 1 0.000004186 0.000038174 0.000011478 4 6 -0.000013813 -0.000012638 -0.000006179 5 1 0.000000976 -0.000000341 0.000000751 6 6 -0.009942768 0.005077226 0.001740654 7 1 0.000018810 0.000010991 0.000021735 8 1 -0.000000274 -0.000002320 0.000011078 9 6 0.009907166 -0.005036924 -0.001784712 10 1 0.000009920 -0.000026834 -0.000009220 11 1 -0.000004186 -0.000038174 -0.000011478 12 6 0.000013813 0.000012638 0.000006179 13 1 -0.000000976 0.000000341 -0.000000751 14 6 0.009942768 -0.005077226 -0.001740654 15 1 -0.000018810 -0.000010991 -0.000021735 16 1 0.000000274 0.000002320 -0.000011078 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942768 RMS 0.003255626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011295110 RMS 0.001702831 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706615 -0.589420 -1.348975 2 1 0 0.883613 -0.271289 -2.359669 3 1 0 0.300972 -1.577734 -1.249322 4 6 0 1.437381 -0.040470 -0.313241 5 1 0 1.998871 0.856324 -0.508786 6 6 0 1.225371 -0.401508 1.003086 7 1 0 0.848151 -1.379260 1.233009 8 1 0 1.797669 0.060206 1.786210 9 6 0 -0.707554 0.590036 1.349212 10 1 0 -0.885100 0.272234 2.359914 11 1 0 -0.301920 1.578350 1.249522 12 6 0 -1.437394 0.040466 0.313180 13 1 0 -1.998905 -0.856336 0.508631 14 6 0 -1.224399 0.400904 -1.003171 15 1 0 -0.847187 1.378651 -1.233132 16 1 0 -1.796185 -0.061152 -1.786467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810840 0.000000 4 C 1.381343 2.132557 2.128580 0.000000 5 H 2.113295 2.437433 3.058741 1.075988 0.000000 6 C 2.415907 3.382584 2.703953 1.381309 2.113339 7 H 2.703798 3.759813 2.549660 2.128483 3.058732 8 H 3.382573 4.258368 3.759974 2.132520 2.437477 9 C 3.266681 4.126681 3.531109 2.786043 3.293600 10 H 4.126967 5.069341 4.225604 3.554920 4.109487 11 H 3.531084 4.225271 4.070451 2.843937 2.984394 12 C 2.785012 3.553644 2.842869 2.943346 3.626179 13 H 3.292687 4.108325 2.983329 3.626179 4.466605 14 C 2.197530 2.595312 2.510450 2.784939 3.292612 15 H 2.510183 2.643304 3.171552 2.842420 2.982876 16 H 2.595087 2.748461 2.643221 3.553417 4.108124 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.810988 0.000000 9 C 2.199810 2.512339 2.597658 0.000000 10 H 2.597883 2.646036 2.751607 1.074261 0.000000 11 H 2.512606 3.173389 2.645954 1.072960 1.810803 12 C 2.785970 2.843488 3.554693 1.381324 2.132572 13 H 3.293526 2.983941 4.109286 2.113329 2.437516 14 C 3.266544 3.530574 4.126696 2.415907 3.382606 15 H 3.530599 4.069655 4.224924 2.703685 3.759730 16 H 4.126409 4.224590 5.068978 3.382551 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128644 0.000000 13 H 3.058820 1.075988 0.000000 14 C 2.704066 1.381327 2.113306 0.000000 15 H 2.549660 2.128418 3.058653 1.072920 0.000000 16 H 3.760057 2.132505 2.437394 1.074239 1.811025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069657 -1.207496 0.253510 2 1 0 1.357846 -2.128640 -0.218165 3 1 0 0.894432 -1.274648 1.309933 4 6 0 1.439771 0.000583 -0.304763 5 1 0 1.803298 0.000716 -1.317480 6 6 0 1.069647 1.208411 0.253961 7 1 0 0.894092 1.275012 1.310324 8 1 0 1.357449 2.129728 -0.217563 9 6 0 -1.070741 1.207553 -0.253879 10 1 0 -1.359530 2.128613 0.217594 11 1 0 -0.895517 1.274667 -1.310305 12 6 0 -1.439771 -0.000666 0.304763 13 1 0 -1.803298 -0.000895 1.317480 14 6 0 -1.068563 -1.208353 -0.253593 15 1 0 -0.893007 -1.274992 -1.309953 16 1 0 -1.355764 -2.129754 0.218133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619654 3.6672682 2.3315134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609334022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.734119 0.661614 -0.007016 -0.152599 Ang= 85.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615241890 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010128572 0.005010865 0.001703936 2 1 0.000026500 -0.000002379 0.000002332 3 1 0.000077126 -0.000000102 -0.000013899 4 6 0.000170996 -0.000027684 0.000239481 5 1 0.000000457 0.000002476 0.000008933 6 6 -0.009773358 0.005059654 0.001560756 7 1 0.000005267 0.000020038 0.000019816 8 1 -0.000012910 0.000013466 0.000012590 9 6 0.009677631 -0.005041228 -0.001877844 10 1 0.000022545 -0.000042624 -0.000010731 11 1 0.000007640 -0.000047856 -0.000017483 12 6 -0.000051952 0.000070989 0.000301120 13 1 0.000003010 -0.000001218 0.000006790 14 6 0.010109258 -0.005071198 -0.001909456 15 1 -0.000096939 0.000025435 -0.000019850 16 1 -0.000036698 0.000031365 -0.000006491 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128572 RMS 0.003254880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011217149 RMS 0.001685225 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707554 -0.590036 -1.349212 2 1 0 0.885100 -0.272234 -2.359914 3 1 0 0.301920 -1.578350 -1.249522 4 6 0 1.437394 -0.040466 -0.313180 5 1 0 1.998905 0.856336 -0.508631 6 6 0 1.224399 -0.400904 1.003171 7 1 0 0.847187 -1.378651 1.233132 8 1 0 1.796185 0.061152 1.786467 9 6 0 -0.706615 0.589420 1.348975 10 1 0 -0.883613 0.271289 2.359669 11 1 0 -0.300972 1.577734 1.249322 12 6 0 -1.437381 0.040470 0.313241 13 1 0 -1.998871 -0.856324 0.508786 14 6 0 -1.225371 0.401508 -1.003086 15 1 0 -0.848151 1.379260 -1.233009 16 1 0 -1.797669 -0.060206 -1.786210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810803 0.000000 4 C 1.381324 2.132572 2.128644 0.000000 5 H 2.113329 2.437516 3.058820 1.075988 0.000000 6 C 2.415907 3.382606 2.704066 1.381327 2.113306 7 H 2.703685 3.759730 2.549660 2.128418 3.058653 8 H 3.382551 4.258368 3.760057 2.132505 2.437394 9 C 3.266681 4.126967 3.531084 2.785012 3.292687 10 H 4.126681 5.069341 4.225271 3.553644 4.108325 11 H 3.531109 4.225604 4.070451 2.842869 2.983329 12 C 2.786043 3.554920 2.843937 2.943346 3.626179 13 H 3.293600 4.109487 2.984394 3.626179 4.466605 14 C 2.199810 2.597883 2.512606 2.785970 3.293526 15 H 2.512339 2.646036 3.173389 2.843488 2.983941 16 H 2.597658 2.751607 2.645954 3.554693 4.109286 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811025 0.000000 9 C 2.197530 2.510183 2.595087 0.000000 10 H 2.595312 2.643304 2.748461 1.074261 0.000000 11 H 2.510450 3.171552 2.643221 1.072960 1.810840 12 C 2.784939 2.842420 3.553417 1.381343 2.132557 13 H 3.292612 2.982876 4.108124 2.113295 2.437433 14 C 3.266544 3.530599 4.126409 2.415907 3.382584 15 H 3.530574 4.069655 4.224590 2.703798 3.759813 16 H 4.126696 4.224924 5.068978 3.382573 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128580 0.000000 13 H 3.058741 1.075988 0.000000 14 C 2.703953 1.381309 2.113339 0.000000 15 H 2.549660 2.128483 3.058732 1.072920 0.000000 16 H 3.759974 2.132520 2.437477 1.074239 1.810988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070741 -1.207553 0.253879 2 1 0 1.359530 -2.128613 -0.217594 3 1 0 0.895517 -1.274667 1.310305 4 6 0 1.439771 0.000666 -0.304763 5 1 0 1.803298 0.000895 -1.317480 6 6 0 1.068563 1.208353 0.253593 7 1 0 0.893007 1.274992 1.309953 8 1 0 1.355764 2.129754 -0.218133 9 6 0 -1.069657 1.207496 -0.253510 10 1 0 -1.357846 2.128640 0.218165 11 1 0 -0.894432 1.274648 -1.309933 12 6 0 -1.439771 -0.000583 0.304763 13 1 0 -1.803298 -0.000716 1.317480 14 6 0 -1.069647 -1.208411 -0.253961 15 1 0 -0.894092 -1.275012 -1.310324 16 1 0 -1.357449 -2.129728 0.217563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619654 3.6672682 2.3315134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609334022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615241890 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009677629 0.005041230 0.001877849 2 1 -0.000022546 0.000042624 0.000010729 3 1 -0.000007638 0.000047855 0.000017481 4 6 0.000051955 -0.000070986 -0.000301118 5 1 -0.000003012 0.000001214 -0.000006789 6 6 -0.010109253 0.005071197 0.001909446 7 1 0.000096936 -0.000025435 0.000019852 8 1 0.000036700 -0.000031366 0.000006494 9 6 0.010128564 -0.005010866 -0.001703944 10 1 -0.000026502 0.000002380 -0.000002329 11 1 -0.000077123 0.000000102 0.000013900 12 6 -0.000170997 0.000027681 -0.000239477 13 1 -0.000000454 -0.000002472 -0.000008934 14 6 0.009773359 -0.005059656 -0.001560751 15 1 -0.000005270 -0.000020036 -0.000019817 16 1 0.000012910 -0.000013467 -0.000012593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128564 RMS 0.003254879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011217144 RMS 0.001685224 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04671 0.06018 0.06105 Eigenvalues --- 0.06212 0.06346 0.06740 0.07181 0.07292 Eigenvalues --- 0.07920 0.07992 0.07996 0.08309 0.08369 Eigenvalues --- 0.08962 0.09376 0.11170 0.13942 0.15172 Eigenvalues --- 0.15474 0.16911 0.22055 0.36483 0.36484 Eigenvalues --- 0.36697 0.36697 0.36700 0.36700 0.36859 Eigenvalues --- 0.36859 0.36863 0.36864 0.44549 0.48153 Eigenvalues --- 0.48861 0.48879 RFO step: Lambda=-4.99581077D-02 EMin=-4.99576875D-02 I= 1 Eig= -5.00D-02 Dot1= -8.46D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.46D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.33D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03579597 RMS(Int)= 0.02377548 Iteration 2 RMS(Cart)= 0.03301310 RMS(Int)= 0.00086852 Iteration 3 RMS(Cart)= 0.00048395 RMS(Int)= 0.00082320 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00082320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00000 0.00000 -0.00056 -0.00056 2.02950 R2 2.02760 -0.00004 0.00000 -0.00182 -0.00182 2.02578 R3 2.61034 -0.00003 0.00000 -0.05409 -0.05407 2.55628 R4 4.15738 -0.01130 0.00000 0.36579 0.36567 4.52305 R5 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 R6 2.61031 -0.00001 0.00000 0.05384 0.05383 2.66415 R7 2.02753 -0.00001 0.00000 0.00181 0.00181 2.02933 R8 2.03002 0.00001 0.00000 0.00051 0.00051 2.03052 R9 4.15738 -0.01130 0.00000 -0.37328 -0.37316 3.78423 R10 2.03006 0.00000 0.00000 0.00050 0.00050 2.03056 R11 2.02760 -0.00004 0.00000 0.00181 0.00181 2.02941 R12 2.61034 -0.00003 0.00000 0.05384 0.05383 2.66417 R13 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03332 R14 2.61031 -0.00001 0.00000 -0.05409 -0.05407 2.55625 R15 2.02753 -0.00001 0.00000 -0.00182 -0.00182 2.02570 R16 2.03002 0.00001 0.00000 -0.00056 -0.00056 2.02946 A1 2.00691 0.00001 0.00000 0.00777 0.00718 2.01409 A2 2.09510 0.00000 0.00000 0.01150 0.01066 2.10575 A3 1.73112 -0.00002 0.00000 0.02143 0.02182 1.75295 A4 2.09033 0.00000 0.00000 0.01919 0.01640 2.10673 A5 1.63918 -0.00001 0.00000 -0.03760 -0.03720 1.60198 A6 1.73894 0.00001 0.00000 -0.06769 -0.06760 1.67134 A7 2.06128 0.00000 0.00000 0.00020 -0.00014 2.06115 A8 2.12876 0.00000 0.00000 0.00054 0.00125 2.13002 A9 2.06132 0.00000 0.00000 -0.00050 -0.00087 2.06045 A10 2.09014 0.00001 0.00000 -0.01893 -0.02160 2.06854 A11 2.09506 0.00000 0.00000 -0.01092 -0.01167 2.08339 A12 1.73902 -0.00001 0.00000 0.06663 0.06683 1.80585 A13 2.00732 -0.00001 0.00000 -0.00746 -0.00803 1.99929 A14 1.63891 0.00000 0.00000 0.03668 0.03696 1.67587 A15 1.73089 0.00000 0.00000 -0.02196 -0.02165 1.70924 A16 1.73112 -0.00002 0.00000 -0.02199 -0.02167 1.70945 A17 1.63918 -0.00001 0.00000 0.03665 0.03693 1.67611 A18 1.73894 0.00001 0.00000 0.06663 0.06684 1.80578 A19 2.00691 0.00001 0.00000 -0.00746 -0.00803 1.99888 A20 2.09510 0.00000 0.00000 -0.01093 -0.01168 2.08342 A21 2.09033 0.00000 0.00000 -0.01894 -0.02161 2.06872 A22 2.06128 0.00000 0.00000 -0.00050 -0.00087 2.06042 A23 2.12876 0.00000 0.00000 0.00053 0.00124 2.13000 A24 2.06132 0.00000 0.00000 0.00021 -0.00013 2.06119 A25 1.73902 -0.00001 0.00000 -0.06768 -0.06759 1.67142 A26 1.63891 0.00000 0.00000 -0.03762 -0.03723 1.60168 A27 1.73089 0.00000 0.00000 0.02140 0.02179 1.75268 A28 2.09014 0.00001 0.00000 0.01917 0.01639 2.10652 A29 2.09506 0.00000 0.00000 0.01149 0.01065 2.10571 A30 2.00732 -0.00001 0.00000 0.00777 0.00718 2.01450 D1 0.25166 -0.00001 0.00000 -0.05275 -0.05302 0.19864 D2 3.11970 -0.00001 0.00000 -0.05180 -0.05211 3.06759 D3 2.92616 0.00001 0.00000 0.04229 0.04270 2.96886 D4 -0.48898 0.00001 0.00000 0.04324 0.04360 -0.44538 D5 -1.60836 0.00001 0.00000 -0.03837 -0.03865 -1.64702 D6 1.25968 0.00001 0.00000 -0.03742 -0.03775 1.22193 D7 -3.10335 0.00000 0.00000 -0.00236 -0.00342 -3.10677 D8 -0.99018 0.00001 0.00000 -0.00390 -0.00312 -0.99330 D9 1.03652 0.00000 0.00000 -0.00066 -0.00078 1.03575 D10 1.15345 -0.00001 0.00000 -0.00562 -0.00577 1.14769 D11 -3.01656 0.00001 0.00000 -0.00715 -0.00547 -3.02203 D12 -0.98985 -0.00001 0.00000 -0.00391 -0.00313 -0.99298 D13 -0.95996 0.00000 0.00000 -0.00407 -0.00606 -0.96603 D14 1.15321 0.00001 0.00000 -0.00561 -0.00576 1.14744 D15 -3.10327 0.00000 0.00000 -0.00237 -0.00342 -3.10669 D16 0.48862 0.00001 0.00000 0.03986 0.03929 0.52792 D17 -3.11950 0.00000 0.00000 -0.05233 -0.05200 3.11169 D18 -1.25972 0.00000 0.00000 -0.03909 -0.03880 -1.29852 D19 -2.92653 0.00000 0.00000 0.04091 0.04031 -2.88622 D20 -0.25146 0.00000 0.00000 -0.05128 -0.05098 -0.30244 D21 1.60832 0.00000 0.00000 -0.03804 -0.03779 1.57053 D22 3.10335 0.00000 0.00000 -0.00267 -0.00166 3.10170 D23 -1.15345 0.00001 0.00000 -0.00591 -0.00583 -1.15928 D24 0.95996 0.00000 0.00000 -0.00447 -0.00261 0.95735 D25 0.99018 -0.00001 0.00000 -0.00410 -0.00487 0.98531 D26 3.01656 -0.00001 0.00000 -0.00734 -0.00904 3.00752 D27 -1.15321 -0.00001 0.00000 -0.00591 -0.00582 -1.15903 D28 -1.03652 0.00000 0.00000 -0.00086 -0.00071 -1.03723 D29 0.98985 0.00001 0.00000 -0.00411 -0.00488 0.98498 D30 3.10327 0.00000 0.00000 -0.00267 -0.00166 3.10161 D31 1.60836 -0.00001 0.00000 -0.03804 -0.03779 1.57058 D32 -1.25968 -0.00001 0.00000 -0.03908 -0.03878 -1.29846 D33 -0.25166 0.00001 0.00000 -0.05126 -0.05096 -0.30262 D34 -3.11970 0.00001 0.00000 -0.05229 -0.05196 3.11153 D35 -2.92616 -0.00001 0.00000 0.04090 0.04030 -2.88587 D36 0.48898 -0.00001 0.00000 0.03987 0.03930 0.52828 D37 1.25972 0.00000 0.00000 -0.03743 -0.03776 1.22196 D38 -0.48862 -0.00001 0.00000 0.04323 0.04360 -0.44502 D39 3.11950 0.00000 0.00000 -0.05184 -0.05216 3.06734 D40 -1.60832 0.00000 0.00000 -0.03836 -0.03865 -1.64697 D41 2.92653 0.00000 0.00000 0.04230 0.04271 2.96924 D42 0.25146 0.00000 0.00000 -0.05277 -0.05304 0.19842 Item Value Threshold Converged? Maximum Force 0.011295 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.200945 0.001800 NO RMS Displacement 0.067069 0.001200 NO Predicted change in Energy=-9.069293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795041 -0.630468 -1.360236 2 1 0 0.991276 -0.323752 -2.370594 3 1 0 0.356945 -1.602827 -1.251757 4 6 0 1.435195 -0.041756 -0.324148 5 1 0 1.996812 0.855072 -0.519154 6 6 0 1.137283 -0.359145 1.016771 7 1 0 0.794872 -1.351057 1.244973 8 1 0 1.691618 0.114436 1.806073 9 6 0 -0.620440 0.547329 1.331144 10 1 0 -0.778669 0.218128 2.341688 11 1 0 -0.247586 1.550514 1.242289 12 6 0 -1.440027 0.040017 0.302307 13 1 0 -2.001426 -0.856733 0.498297 14 6 0 -1.310781 0.442709 -0.982586 15 1 0 -0.899858 1.404926 -1.215766 16 1 0 -1.900254 -0.007394 -1.759300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073967 0.000000 3 H 1.071996 1.813892 0.000000 4 C 1.352723 2.112943 2.111877 0.000000 5 H 2.087702 2.414240 3.044197 1.075984 0.000000 6 C 2.416798 3.390695 2.702202 1.409805 2.138265 7 H 2.703029 3.763809 2.547318 2.141593 3.069822 8 H 3.374055 4.257585 3.752422 2.151276 2.459342 9 C 3.261031 4.130287 3.499976 2.704190 3.219987 10 H 4.111074 5.062800 4.185492 3.474970 4.036510 11 H 3.552027 4.254477 4.065622 2.796569 2.936604 12 C 2.865158 3.631524 2.888454 2.943813 3.626427 13 H 3.365349 4.179817 3.030060 3.626426 4.466698 14 C 2.393495 2.795263 2.652920 2.865071 3.365261 15 H 2.652618 2.810399 3.259973 2.887965 3.029572 16 H 2.795011 2.972324 2.810330 3.631261 4.179585 6 7 8 9 10 6 C 0.000000 7 H 1.073877 0.000000 8 H 1.074506 1.807390 0.000000 9 C 2.002527 2.369473 2.399701 0.000000 10 H 2.399900 2.478136 2.529813 1.074528 0.000000 11 H 2.369708 3.083154 2.478040 1.073916 1.807202 12 C 2.704130 2.796155 3.474774 1.409820 2.151324 13 H 3.219923 2.936182 4.036338 2.138258 2.459381 14 C 3.260892 3.551534 4.110813 2.416787 3.374075 15 H 3.499445 4.064823 4.184809 2.701906 3.752154 16 H 4.130004 4.253797 5.062437 3.390647 4.257572 11 12 13 14 15 11 H 0.000000 12 C 2.141747 0.000000 13 H 3.069905 1.075984 0.000000 14 C 2.703273 1.352707 2.087715 0.000000 15 H 2.547291 2.111707 3.044103 1.071957 0.000000 16 H 3.764031 2.112885 2.414199 1.073944 1.814075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165889 -1.200813 0.272193 2 1 0 1.474622 -2.118395 -0.192709 3 1 0 0.955159 -1.265093 1.321306 4 6 0 1.439835 -0.008756 -0.305571 5 1 0 1.802553 -0.008077 -1.318574 6 6 0 0.973382 1.207979 0.232510 7 1 0 0.835505 1.279278 1.295109 8 1 0 1.239741 2.132370 -0.246152 9 6 0 -0.974423 1.207244 -0.232429 10 1 0 -1.241701 2.131417 0.246191 11 1 0 -0.836853 1.279023 -1.295076 12 6 0 -1.439843 -0.009940 0.305568 13 1 0 -1.802560 -0.009608 1.318573 14 6 0 -1.164855 -1.201700 -0.272277 15 1 0 -0.953769 -1.265449 -1.321310 16 1 0 -1.472611 -2.119552 0.192683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829198 3.6540671 2.3313731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0568407580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000464 0.000011 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724452. 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) = -231.625436284 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020430360 -0.003814084 0.003017966 2 1 -0.002582992 0.001663878 -0.000075524 3 1 -0.005334402 0.002401953 0.000648155 4 6 -0.002125082 0.000713245 -0.019292759 5 1 0.000549615 0.000090802 0.001327779 6 6 -0.043099066 0.015389091 0.019660273 7 1 0.006666438 -0.003541989 -0.000682098 8 1 0.005660679 -0.003518300 -0.000970437 9 6 0.047839882 -0.013608215 0.001993751 10 1 -0.005654573 0.003484896 0.000938439 11 1 -0.006454128 0.003586084 0.001593075 12 6 -0.006100366 -0.003704634 -0.018040968 13 1 0.000056448 0.000131295 0.001431352 14 6 -0.017384798 0.004868879 0.010683479 15 1 0.005173217 -0.002427833 -0.001319869 16 1 0.002358770 -0.001715070 -0.000912615 ------------------------------------------------------------------- Cartesian Forces: Max 0.047839882 RMS 0.011981159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026097760 RMS 0.004277810 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05480 0.00788 0.01527 0.01785 0.02377 Eigenvalues --- 0.02412 0.03536 0.04684 0.05812 0.06105 Eigenvalues --- 0.06225 0.06273 0.06711 0.07229 0.07261 Eigenvalues --- 0.07799 0.07925 0.07986 0.08233 0.08499 Eigenvalues --- 0.08822 0.09565 0.11319 0.13938 0.15184 Eigenvalues --- 0.15439 0.16925 0.22050 0.36483 0.36483 Eigenvalues --- 0.36694 0.36697 0.36699 0.36700 0.36852 Eigenvalues --- 0.36859 0.36862 0.36864 0.44553 0.46668 Eigenvalues --- 0.48722 0.48861 RFO step: Lambda=-7.05866941D-02 EMin=-5.47964472D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02619346 RMS(Int)= 0.00327250 Iteration 2 RMS(Cart)= 0.00433898 RMS(Int)= 0.00040583 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00040582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00007 0.00000 0.00006 0.00006 2.02957 R2 2.02578 0.00007 0.00000 -0.00048 -0.00048 2.02530 R3 2.55628 -0.00673 0.00000 -0.03446 -0.03444 2.52184 R4 4.52305 0.00389 0.00000 0.13725 0.13726 4.66031 R5 2.03331 0.00012 0.00000 0.00030 0.00030 2.03362 R6 2.66415 0.01371 0.00000 0.04806 0.04803 2.71218 R7 2.02933 0.00100 0.00000 0.00305 0.00305 2.03238 R8 2.03052 0.00066 0.00000 0.00181 0.00181 2.03233 R9 3.78423 -0.02610 0.00000 -0.23095 -0.23096 3.55326 R10 2.03056 0.00065 0.00000 0.00180 0.00180 2.03236 R11 2.02941 0.00098 0.00000 0.00303 0.00303 2.03243 R12 2.66417 0.01370 0.00000 0.04805 0.04802 2.71219 R13 2.03332 0.00012 0.00000 0.00030 0.00030 2.03362 R14 2.55625 -0.00671 0.00000 -0.03445 -0.03442 2.52182 R15 2.02570 0.00009 0.00000 -0.00046 -0.00046 2.02525 R16 2.02946 0.00008 0.00000 0.00007 0.00007 2.02953 A1 2.01409 0.00026 0.00000 0.00169 0.00148 2.01557 A2 2.10575 0.00048 0.00000 0.00591 0.00561 2.11136 A3 1.75295 0.00043 0.00000 0.01000 0.01011 1.76305 A4 2.10673 0.00119 0.00000 0.00989 0.00900 2.11573 A5 1.60198 -0.00418 0.00000 -0.02780 -0.02767 1.57431 A6 1.67134 -0.00165 0.00000 -0.03044 -0.03033 1.64101 A7 2.06115 0.00161 0.00000 0.00734 0.00725 2.06840 A8 2.13002 0.00050 0.00000 0.00058 0.00077 2.13078 A9 2.06045 -0.00195 0.00000 -0.00761 -0.00771 2.05274 A10 2.06854 -0.00253 0.00000 -0.02005 -0.02154 2.04700 A11 2.08339 -0.00145 0.00000 -0.01510 -0.01594 2.06745 A12 1.80585 0.00122 0.00000 0.03143 0.03147 1.83731 A13 1.99929 -0.00064 0.00000 -0.00665 -0.00774 1.99155 A14 1.67587 0.00552 0.00000 0.03891 0.03920 1.71506 A15 1.70924 0.00206 0.00000 0.00796 0.00826 1.71750 A16 1.70945 0.00204 0.00000 0.00789 0.00819 1.71764 A17 1.67611 0.00551 0.00000 0.03886 0.03915 1.71525 A18 1.80578 0.00124 0.00000 0.03147 0.03150 1.83728 A19 1.99888 -0.00061 0.00000 -0.00658 -0.00767 1.99121 A20 2.08342 -0.00146 0.00000 -0.01511 -0.01594 2.06747 A21 2.06872 -0.00255 0.00000 -0.02009 -0.02158 2.04713 A22 2.06042 -0.00195 0.00000 -0.00760 -0.00770 2.05272 A23 2.13000 0.00050 0.00000 0.00057 0.00075 2.13075 A24 2.06119 0.00161 0.00000 0.00735 0.00726 2.06845 A25 1.67142 -0.00166 0.00000 -0.03045 -0.03034 1.64108 A26 1.60168 -0.00417 0.00000 -0.02777 -0.02764 1.57404 A27 1.75268 0.00045 0.00000 0.01003 0.01013 1.76282 A28 2.10652 0.00120 0.00000 0.00992 0.00903 2.11556 A29 2.10571 0.00048 0.00000 0.00591 0.00562 2.11133 A30 2.01450 0.00023 0.00000 0.00161 0.00140 2.01591 D1 0.19864 -0.00307 0.00000 -0.02860 -0.02867 0.16997 D2 3.06759 -0.00269 0.00000 -0.02842 -0.02851 3.03908 D3 2.96886 0.00307 0.00000 0.02698 0.02710 2.99596 D4 -0.44538 0.00345 0.00000 0.02716 0.02726 -0.41812 D5 -1.64702 -0.00264 0.00000 -0.02254 -0.02265 -1.66966 D6 1.22193 -0.00227 0.00000 -0.02236 -0.02248 1.19945 D7 -3.10677 -0.00048 0.00000 -0.00327 -0.00361 -3.11038 D8 -0.99330 0.00001 0.00000 0.00000 0.00025 -0.99305 D9 1.03575 -0.00062 0.00000 -0.00321 -0.00324 1.03251 D10 1.14769 0.00013 0.00000 -0.00012 -0.00018 1.14750 D11 -3.02203 0.00061 0.00000 0.00315 0.00367 -3.01836 D12 -0.99298 -0.00001 0.00000 -0.00006 0.00019 -0.99279 D13 -0.96603 -0.00034 0.00000 -0.00335 -0.00399 -0.97002 D14 1.14744 0.00014 0.00000 -0.00008 -0.00014 1.14731 D15 -3.10669 -0.00048 0.00000 -0.00329 -0.00362 -3.11032 D16 0.52792 0.00361 0.00000 0.03807 0.03757 0.56548 D17 3.11169 -0.00552 0.00000 -0.04473 -0.04430 3.06739 D18 -1.29852 -0.00280 0.00000 -0.02055 -0.02042 -1.31893 D19 -2.88622 0.00451 0.00000 0.04048 0.03995 -2.84627 D20 -0.30244 -0.00461 0.00000 -0.04232 -0.04192 -0.34437 D21 1.57053 -0.00190 0.00000 -0.01814 -0.01804 1.55249 D22 3.10170 -0.00081 0.00000 -0.00220 -0.00191 3.09979 D23 -1.15928 0.00008 0.00000 0.00052 0.00054 -1.15874 D24 0.95735 -0.00040 0.00000 0.00101 0.00157 0.95892 D25 0.98531 -0.00035 0.00000 -0.00274 -0.00298 0.98233 D26 3.00752 0.00054 0.00000 -0.00001 -0.00053 3.00699 D27 -1.15903 0.00006 0.00000 0.00048 0.00050 -1.15854 D28 -1.03723 -0.00121 0.00000 -0.00540 -0.00538 -1.04260 D29 0.98498 -0.00033 0.00000 -0.00268 -0.00292 0.98205 D30 3.10161 -0.00080 0.00000 -0.00219 -0.00189 3.09972 D31 1.57058 -0.00191 0.00000 -0.01815 -0.01805 1.55252 D32 -1.29846 -0.00281 0.00000 -0.02055 -0.02042 -1.31888 D33 -0.30262 -0.00460 0.00000 -0.04227 -0.04187 -0.34450 D34 3.11153 -0.00551 0.00000 -0.04467 -0.04424 3.06728 D35 -2.88587 0.00450 0.00000 0.04042 0.03989 -2.84598 D36 0.52828 0.00360 0.00000 0.03802 0.03752 0.56580 D37 1.22196 -0.00228 0.00000 -0.02238 -0.02251 1.19945 D38 -0.44502 0.00343 0.00000 0.02710 0.02720 -0.41783 D39 3.06734 -0.00269 0.00000 -0.02841 -0.02850 3.03883 D40 -1.64697 -0.00265 0.00000 -0.02255 -0.02266 -1.66962 D41 2.96924 0.00306 0.00000 0.02693 0.02705 2.99629 D42 0.19842 -0.00306 0.00000 -0.02858 -0.02865 0.16976 Item Value Threshold Converged? Maximum Force 0.026098 0.000450 NO RMS Force 0.004278 0.000300 NO Maximum Displacement 0.106066 0.001800 NO RMS Displacement 0.029324 0.001200 NO Predicted change in Energy=-1.492872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829546 -0.642817 -1.362835 2 1 0 1.033097 -0.341636 -2.373447 3 1 0 0.367995 -1.603725 -1.252119 4 6 0 1.425982 -0.039094 -0.332945 5 1 0 1.991797 0.856925 -0.520275 6 6 0 1.081649 -0.336011 1.028355 7 1 0 0.772153 -1.341769 1.250489 8 1 0 1.646640 0.133357 1.813912 9 6 0 -0.564312 0.524371 1.321791 10 1 0 -0.733880 0.199087 2.332778 11 1 0 -0.224314 1.541374 1.239073 12 6 0 -1.435263 0.035746 0.290976 13 1 0 -1.997302 -0.858895 0.495473 14 6 0 -1.343626 0.455675 -0.972404 15 1 0 -0.910118 1.406146 -1.211676 16 1 0 -1.940045 0.011267 -1.747148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074001 0.000000 3 H 1.071743 1.814554 0.000000 4 C 1.334500 2.099890 2.100545 0.000000 5 H 2.076044 2.406220 3.037619 1.076145 0.000000 6 C 2.423937 3.402152 2.704989 1.435222 2.156321 7 H 2.705788 3.768457 2.548532 2.152142 3.075287 8 H 3.370728 4.258641 3.748725 2.165046 2.468018 9 C 3.242281 4.117823 3.467421 2.648946 3.168201 10 H 4.100080 5.056000 4.161220 3.439159 4.000247 11 H 3.556858 4.263462 4.055678 2.773554 2.911173 12 C 2.885290 3.651626 2.884571 2.929437 3.616241 13 H 3.389847 4.204946 3.033724 3.616244 4.459673 14 C 2.466130 2.871835 2.692400 2.885210 3.389759 15 H 2.692123 2.860164 3.270250 2.884138 3.033280 16 H 2.871612 3.058817 2.860123 3.651389 4.204727 6 7 8 9 10 6 C 0.000000 7 H 1.075491 0.000000 8 H 1.075463 1.805040 0.000000 9 C 1.880306 2.296454 2.298561 0.000000 10 H 2.298694 2.411166 2.437297 1.075480 0.000000 11 H 2.296632 3.050507 2.411104 1.075517 1.804878 12 C 2.648920 2.773246 3.439038 1.435231 2.165080 13 H 3.168171 2.910858 4.000144 2.156312 2.468046 14 C 3.242185 3.556484 4.099895 2.423919 3.370736 15 H 3.466984 4.055037 4.160671 2.704730 3.748494 16 H 4.117602 4.262927 5.055725 3.402103 4.258627 11 12 13 14 15 11 H 0.000000 12 C 2.152255 0.000000 13 H 3.075340 1.076145 0.000000 14 C 2.705963 1.334492 2.076066 0.000000 15 H 2.548487 2.100413 3.037554 1.071716 0.000000 16 H 3.768617 2.099846 2.406202 1.073984 1.814708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201519 -1.195838 0.278897 2 1 0 1.519416 -2.112557 -0.181588 3 1 0 0.963236 -1.262057 1.321715 4 6 0 1.432727 -0.018056 -0.304425 5 1 0 1.800185 -0.009104 -1.315851 6 6 0 0.912372 1.210193 0.225194 7 1 0 0.808145 1.281592 1.293239 8 1 0 1.191615 2.132873 -0.251572 9 6 0 -0.913212 1.209625 -0.225132 10 1 0 -1.193178 2.132126 0.251595 11 1 0 -0.809232 1.281382 -1.293204 12 6 0 -1.432741 -0.019012 0.304423 13 1 0 -1.800210 -0.010333 1.315848 14 6 0 -1.200685 -1.196584 -0.278965 15 1 0 -0.962080 -1.262357 -1.321709 16 1 0 -1.517766 -2.113537 0.181577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926486 3.6888331 2.3472841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7707421750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000724 0.000039 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724394. 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) = -231.638687319 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025752582 -0.010479673 -0.003060071 2 1 -0.002675288 0.001671549 -0.000282703 3 1 -0.006359145 0.002940888 0.000594477 4 6 0.000938597 0.003620586 -0.011708347 5 1 0.000715975 -0.000061625 0.001397399 6 6 -0.050748768 0.019250599 0.017984968 7 1 0.009008825 -0.004244665 -0.000712090 8 1 0.008530063 -0.005423389 -0.001516746 9 6 0.054217342 -0.017942417 -0.002114923 10 1 -0.008553137 0.005385273 0.001361534 11 1 -0.008614759 0.004363276 0.002444667 12 6 -0.005619512 -0.005321441 -0.009533028 13 1 -0.000071093 0.000298400 0.001539094 14 6 -0.024980197 0.010713927 0.006441900 15 1 0.006100067 -0.003010216 -0.001704909 16 1 0.002358450 -0.001761072 -0.001131222 ------------------------------------------------------------------- Cartesian Forces: Max 0.054217342 RMS 0.013640366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027148542 RMS 0.004629264 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.33D-02 DEPred=-1.49D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0097D+00 Trust test= 8.88D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02789 0.00793 0.01355 0.01732 0.02376 Eigenvalues --- 0.02412 0.03494 0.04687 0.05630 0.05659 Eigenvalues --- 0.06170 0.06351 0.06502 0.06752 0.07198 Eigenvalues --- 0.07687 0.07833 0.07989 0.08008 0.08316 Eigenvalues --- 0.08692 0.09778 0.11521 0.13877 0.15198 Eigenvalues --- 0.15457 0.16940 0.22042 0.36483 0.36483 Eigenvalues --- 0.36665 0.36697 0.36698 0.36700 0.36849 Eigenvalues --- 0.36859 0.36862 0.36864 0.41258 0.44509 Eigenvalues --- 0.48313 0.48861 RFO step: Lambda=-5.54675756D-02 EMin=-2.78924761D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03248843 RMS(Int)= 0.01548109 Iteration 2 RMS(Cart)= 0.02101644 RMS(Int)= 0.00223162 Iteration 3 RMS(Cart)= 0.00019182 RMS(Int)= 0.00222867 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00222867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00023 0.00000 0.00129 0.00129 2.03086 R2 2.02530 0.00016 0.00000 0.00019 0.00019 2.02549 R3 2.52184 -0.00026 0.00000 -0.01813 -0.01819 2.50365 R4 4.66031 0.01046 0.00000 0.28243 0.28280 4.94311 R5 2.03362 0.00008 0.00000 0.00029 0.00029 2.03391 R6 2.71218 0.01189 0.00000 0.07401 0.07396 2.78613 R7 2.03238 0.00123 0.00000 0.00765 0.00765 2.04003 R8 2.03233 0.00101 0.00000 0.00621 0.00621 2.03854 R9 3.55326 -0.02715 0.00000 -0.32862 -0.32898 3.22428 R10 2.03236 0.00100 0.00000 0.00620 0.00620 2.03856 R11 2.03243 0.00121 0.00000 0.00764 0.00764 2.04007 R12 2.71219 0.01188 0.00000 0.07401 0.07396 2.78615 R13 2.03362 0.00008 0.00000 0.00029 0.00029 2.03391 R14 2.52182 -0.00025 0.00000 -0.01813 -0.01819 2.50363 R15 2.02525 0.00018 0.00000 0.00019 0.00019 2.02544 R16 2.02953 0.00024 0.00000 0.00130 0.00130 2.03083 A1 2.01557 0.00019 0.00000 0.00229 0.00166 2.01724 A2 2.11136 0.00087 0.00000 0.01316 0.01236 2.12373 A3 1.76305 0.00092 0.00000 0.02211 0.02227 1.78532 A4 2.11573 0.00084 0.00000 0.01255 0.00901 2.12474 A5 1.57431 -0.00445 0.00000 -0.05922 -0.05870 1.51562 A6 1.64101 -0.00273 0.00000 -0.05411 -0.05376 1.58725 A7 2.06840 0.00169 0.00000 0.01523 0.01494 2.08335 A8 2.13078 0.00045 0.00000 0.00491 0.00527 2.13606 A9 2.05274 -0.00192 0.00000 -0.01621 -0.01644 2.03630 A10 2.04700 -0.00336 0.00000 -0.04835 -0.05442 1.99258 A11 2.06745 -0.00332 0.00000 -0.05171 -0.05687 2.01058 A12 1.83731 0.00243 0.00000 0.05090 0.05087 1.88818 A13 1.99155 -0.00116 0.00000 -0.02002 -0.02899 1.96256 A14 1.71506 0.00646 0.00000 0.08675 0.08760 1.80266 A15 1.71750 0.00409 0.00000 0.06017 0.06182 1.77932 A16 1.71764 0.00407 0.00000 0.06011 0.06176 1.77940 A17 1.71525 0.00645 0.00000 0.08668 0.08753 1.80278 A18 1.83728 0.00244 0.00000 0.05091 0.05087 1.88815 A19 1.99121 -0.00114 0.00000 -0.01997 -0.02893 1.96228 A20 2.06747 -0.00332 0.00000 -0.05172 -0.05687 2.01060 A21 2.04713 -0.00337 0.00000 -0.04838 -0.05444 1.99269 A22 2.05272 -0.00192 0.00000 -0.01618 -0.01641 2.03630 A23 2.13075 0.00045 0.00000 0.00491 0.00527 2.13603 A24 2.06845 0.00169 0.00000 0.01521 0.01492 2.08337 A25 1.64108 -0.00274 0.00000 -0.05410 -0.05375 1.58733 A26 1.57404 -0.00444 0.00000 -0.05918 -0.05866 1.51538 A27 1.76282 0.00093 0.00000 0.02214 0.02230 1.78512 A28 2.11556 0.00085 0.00000 0.01257 0.00904 2.12459 A29 2.11133 0.00087 0.00000 0.01316 0.01237 2.12369 A30 2.01591 0.00017 0.00000 0.00220 0.00158 2.01749 D1 0.16997 -0.00347 0.00000 -0.05283 -0.05296 0.11701 D2 3.03908 -0.00278 0.00000 -0.03848 -0.03861 3.00047 D3 2.99596 0.00379 0.00000 0.05371 0.05397 3.04993 D4 -0.41812 0.00448 0.00000 0.06806 0.06832 -0.34980 D5 -1.66966 -0.00302 0.00000 -0.04755 -0.04751 -1.71717 D6 1.19945 -0.00233 0.00000 -0.03321 -0.03316 1.16629 D7 -3.11038 -0.00026 0.00000 -0.00185 -0.00298 -3.11337 D8 -0.99305 0.00009 0.00000 0.00325 0.00424 -0.98881 D9 1.03251 -0.00061 0.00000 -0.00521 -0.00526 1.02725 D10 1.14750 0.00042 0.00000 0.00655 0.00645 1.15395 D11 -3.01836 0.00077 0.00000 0.01165 0.01367 -3.00469 D12 -0.99279 0.00007 0.00000 0.00319 0.00418 -0.98862 D13 -0.97002 0.00008 0.00000 0.00150 -0.00073 -0.97075 D14 1.14731 0.00043 0.00000 0.00660 0.00649 1.15380 D15 -3.11032 -0.00026 0.00000 -0.00186 -0.00300 -3.11332 D16 0.56548 0.00518 0.00000 0.07834 0.07512 0.64060 D17 3.06739 -0.00775 0.00000 -0.12060 -0.11688 2.95051 D18 -1.31893 -0.00267 0.00000 -0.03708 -0.03646 -1.35540 D19 -2.84627 0.00639 0.00000 0.09719 0.09367 -2.75260 D20 -0.34437 -0.00653 0.00000 -0.10175 -0.09832 -0.44269 D21 1.55249 -0.00145 0.00000 -0.01822 -0.01791 1.53458 D22 3.09979 -0.00066 0.00000 -0.00464 -0.00423 3.09555 D23 -1.15874 0.00063 0.00000 0.00913 0.00952 -1.14922 D24 0.95892 0.00041 0.00000 0.00891 0.01006 0.96898 D25 0.98233 -0.00045 0.00000 -0.00446 -0.00480 0.97753 D26 3.00699 0.00084 0.00000 0.00931 0.00896 3.01595 D27 -1.15854 0.00062 0.00000 0.00909 0.00949 -1.14904 D28 -1.04260 -0.00173 0.00000 -0.01818 -0.01850 -1.06111 D29 0.98205 -0.00044 0.00000 -0.00441 -0.00475 0.97730 D30 3.09972 -0.00066 0.00000 -0.00462 -0.00421 3.09550 D31 1.55252 -0.00146 0.00000 -0.01822 -0.01791 1.53462 D32 -1.31888 -0.00267 0.00000 -0.03707 -0.03645 -1.35533 D33 -0.34450 -0.00653 0.00000 -0.10168 -0.09825 -0.44275 D34 3.06728 -0.00774 0.00000 -0.12052 -0.11680 2.95049 D35 -2.84598 0.00638 0.00000 0.09711 0.09360 -2.75238 D36 0.56580 0.00517 0.00000 0.07827 0.07506 0.64086 D37 1.19945 -0.00234 0.00000 -0.03322 -0.03317 1.16628 D38 -0.41783 0.00446 0.00000 0.06798 0.06824 -0.34959 D39 3.03883 -0.00277 0.00000 -0.03845 -0.03858 3.00026 D40 -1.66962 -0.00302 0.00000 -0.04756 -0.04752 -1.71714 D41 2.99629 0.00378 0.00000 0.05364 0.05389 3.05018 D42 0.16976 -0.00346 0.00000 -0.05279 -0.05293 0.11684 Item Value Threshold Converged? Maximum Force 0.027149 0.000450 NO RMS Force 0.004629 0.000300 NO Maximum Displacement 0.163143 0.001800 NO RMS Displacement 0.043896 0.001200 NO Predicted change in Energy=-2.932028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898606 -0.669324 -1.376357 2 1 0 1.119429 -0.379894 -2.387502 3 1 0 0.386330 -1.604088 -1.263942 4 6 0 1.426218 -0.034680 -0.339948 5 1 0 2.005199 0.857271 -0.506154 6 6 0 1.004033 -0.300703 1.047397 7 1 0 0.774275 -1.336139 1.248604 8 1 0 1.628463 0.138293 1.809674 9 6 0 -0.484711 0.489798 1.311815 10 1 0 -0.718946 0.192924 2.322124 11 1 0 -0.226796 1.535571 1.239077 12 6 0 -1.438263 0.030338 0.285465 13 1 0 -2.003588 -0.856630 0.513745 14 6 0 -1.412870 0.482112 -0.959733 15 1 0 -0.931769 1.405320 -1.214726 16 1 0 -2.025610 0.049833 -1.729540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074684 0.000000 3 H 1.071843 1.816169 0.000000 4 C 1.324874 2.098992 2.097183 0.000000 5 H 2.076606 2.419636 3.041918 1.076299 0.000000 6 C 2.453891 3.437749 2.724456 1.474359 2.180999 7 H 2.711185 3.775553 2.556402 2.154605 3.066821 8 H 3.366858 4.259568 3.745117 2.166033 2.453959 9 C 3.237808 4.124873 3.431850 2.579738 3.104786 10 H 4.127797 5.088056 4.160620 3.426391 3.982647 11 H 3.601193 4.316643 4.061833 2.773349 2.913370 12 C 2.951633 3.722208 2.898474 2.932682 3.628761 13 H 3.468473 4.289259 3.070924 3.628769 4.477502 14 C 2.615780 3.032180 2.771623 2.951547 3.468382 15 H 2.771380 2.961386 3.285779 2.898093 3.070540 16 H 3.031990 3.241735 2.961366 3.721992 4.289061 6 7 8 9 10 6 C 0.000000 7 H 1.079537 0.000000 8 H 1.078748 1.793986 0.000000 9 C 1.706215 2.218803 2.199301 0.000000 10 H 2.199376 2.391691 2.403314 1.078760 0.000000 11 H 2.218915 3.041209 2.391643 1.079561 1.793851 12 C 2.579717 2.773125 3.426321 1.474367 2.166064 13 H 3.104775 2.913155 3.982600 2.181002 2.453998 14 C 3.237714 3.600888 4.127655 2.453869 3.366861 15 H 3.431479 4.061303 4.160186 2.724234 3.744931 16 H 4.124680 4.316203 5.087839 3.437700 4.259557 11 12 13 14 15 11 H 0.000000 12 C 2.154705 0.000000 13 H 3.066875 1.076297 0.000000 14 C 2.711331 1.324864 2.076612 0.000000 15 H 2.556384 2.097066 3.041845 1.071817 0.000000 16 H 3.775690 2.098952 2.419604 1.074671 1.816278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275764 -1.195864 0.289512 2 1 0 1.613302 -2.110339 -0.162980 3 1 0 0.981768 -1.269253 1.317631 4 6 0 1.433551 -0.024114 -0.308313 5 1 0 1.811384 0.007881 -1.315605 6 6 0 0.826416 1.215239 0.210462 7 1 0 0.808149 1.281072 1.287834 8 1 0 1.174349 2.125616 -0.251980 9 6 0 -0.827075 1.214850 -0.210411 10 1 0 -1.175524 2.125053 0.252015 11 1 0 -0.808972 1.280941 -1.287795 12 6 0 -1.433573 -0.024848 0.308306 13 1 0 -1.811434 0.006911 1.315594 14 6 0 -1.275112 -1.196471 -0.289568 15 1 0 -0.980846 -1.269485 -1.317609 16 1 0 -1.612005 -2.111146 0.162968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826264 3.6480455 2.3278026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6043575917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000259 0.000039 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724337. 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) = -231.662392993 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026814819 -0.009937058 -0.001183399 2 1 -0.000947817 0.001108796 0.000343897 3 1 -0.005632152 0.003155791 0.000520029 4 6 -0.002704605 0.003622094 -0.006441868 5 1 0.000813098 -0.000532826 0.000182476 6 6 -0.036905182 0.014048245 0.008169105 7 1 0.007300439 -0.002383211 0.000167345 8 1 0.007595506 -0.006140444 -0.001176959 9 6 0.037378804 -0.013840230 -0.005927482 10 1 -0.007588656 0.006118941 0.001171558 11 1 -0.006635862 0.002604633 0.002808210 12 6 -0.000112432 -0.004645466 -0.006332935 13 1 -0.000681785 0.000581915 0.000422902 14 6 -0.025151274 0.010505185 0.008637202 15 1 0.005422506 -0.003208960 -0.001429507 16 1 0.001034594 -0.001057407 0.000069424 ------------------------------------------------------------------- Cartesian Forces: Max 0.037378804 RMS 0.010617681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017834949 RMS 0.003606188 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.37D-02 DEPred=-2.93D-02 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 8.4853D-01 1.8192D+00 Trust test= 8.09D-01 RLast= 6.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00808 0.01665 0.02371 0.02400 Eigenvalues --- 0.02818 0.03390 0.04601 0.05445 0.05752 Eigenvalues --- 0.06102 0.06437 0.06803 0.07002 0.07035 Eigenvalues --- 0.07366 0.07971 0.08198 0.08230 0.08404 Eigenvalues --- 0.08685 0.10281 0.11996 0.14195 0.15293 Eigenvalues --- 0.15701 0.16959 0.22016 0.36483 0.36483 Eigenvalues --- 0.36668 0.36698 0.36698 0.36706 0.36858 Eigenvalues --- 0.36859 0.36864 0.36864 0.41285 0.44508 Eigenvalues --- 0.48861 0.50656 RFO step: Lambda=-1.97008010D-03 EMin= 5.28747965D-03 Quartic linear search produced a step of 0.72808. Iteration 1 RMS(Cart)= 0.04453363 RMS(Int)= 0.02659221 Iteration 2 RMS(Cart)= 0.03245566 RMS(Int)= 0.00582714 Iteration 3 RMS(Cart)= 0.00477754 RMS(Int)= 0.00475811 Iteration 4 RMS(Cart)= 0.00000582 RMS(Int)= 0.00475811 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00475811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 -0.00022 0.00094 -0.00104 -0.00010 2.03075 R2 2.02549 -0.00001 0.00014 -0.00004 0.00010 2.02559 R3 2.50365 -0.00319 -0.01324 -0.00574 -0.01915 2.48450 R4 4.94311 0.01328 0.20590 0.24756 0.45355 5.39665 R5 2.03391 -0.00003 0.00021 -0.00035 -0.00014 2.03377 R6 2.78613 0.00512 0.05385 0.01997 0.07394 2.86007 R7 2.04003 0.00076 0.00557 0.00400 0.00957 2.04960 R8 2.03854 0.00107 0.00452 0.00532 0.00984 2.04838 R9 3.22428 -0.01783 -0.23953 0.00569 -0.23394 2.99034 R10 2.03856 0.00106 0.00451 0.00531 0.00983 2.04839 R11 2.04007 0.00075 0.00556 0.00397 0.00954 2.04961 R12 2.78615 0.00511 0.05385 0.01995 0.07392 2.86007 R13 2.03391 -0.00003 0.00021 -0.00035 -0.00014 2.03377 R14 2.50363 -0.00317 -0.01325 -0.00571 -0.01913 2.48450 R15 2.02544 0.00001 0.00014 -0.00001 0.00013 2.02557 R16 2.03083 -0.00021 0.00095 -0.00103 -0.00008 2.03075 A1 2.01724 0.00051 0.00121 0.00829 0.00824 2.02548 A2 2.12373 0.00021 0.00900 0.00190 0.00918 2.13291 A3 1.78532 0.00189 0.01621 0.02414 0.04052 1.82583 A4 2.12474 0.00023 0.00656 0.00306 -0.00101 2.12374 A5 1.51562 -0.00425 -0.04274 -0.05324 -0.09452 1.42110 A6 1.58725 -0.00236 -0.03914 -0.03608 -0.07495 1.51230 A7 2.08335 0.00057 0.01088 0.00304 0.01257 2.09591 A8 2.13606 0.00007 0.00384 0.00782 0.01180 2.14785 A9 2.03630 -0.00034 -0.01197 0.00277 -0.01059 2.02572 A10 1.99258 -0.00285 -0.03962 -0.01911 -0.06757 1.92501 A11 2.01058 -0.00396 -0.04140 -0.03121 -0.08143 1.92915 A12 1.88818 0.00233 0.03704 0.00053 0.03772 1.92591 A13 1.96256 -0.00237 -0.02111 -0.01771 -0.05860 1.90396 A14 1.80266 0.00477 0.06378 0.03014 0.09415 1.89681 A15 1.77932 0.00451 0.04501 0.05616 0.10281 1.88213 A16 1.77940 0.00450 0.04497 0.05612 0.10273 1.88213 A17 1.80278 0.00477 0.06373 0.03009 0.09405 1.89683 A18 1.88815 0.00234 0.03704 0.00053 0.03773 1.92589 A19 1.96228 -0.00235 -0.02106 -0.01758 -0.05840 1.90388 A20 2.01060 -0.00396 -0.04140 -0.03122 -0.08143 1.92918 A21 1.99269 -0.00286 -0.03964 -0.01918 -0.06765 1.92504 A22 2.03630 -0.00034 -0.01195 0.00276 -0.01058 2.02572 A23 2.13603 0.00007 0.00384 0.00783 0.01180 2.14782 A24 2.08337 0.00057 0.01087 0.00305 0.01256 2.09593 A25 1.58733 -0.00236 -0.03914 -0.03608 -0.07495 1.51238 A26 1.51538 -0.00425 -0.04271 -0.05318 -0.09442 1.42097 A27 1.78512 0.00190 0.01624 0.02419 0.04060 1.82571 A28 2.12459 0.00024 0.00658 0.00314 -0.00090 2.12370 A29 2.12369 0.00022 0.00900 0.00191 0.00920 2.13289 A30 2.01749 0.00049 0.00115 0.00816 0.00805 2.02554 D1 0.11701 -0.00266 -0.03856 -0.04598 -0.08480 0.03221 D2 3.00047 -0.00131 -0.02811 0.01724 -0.01085 2.98962 D3 3.04993 0.00304 0.03929 0.03318 0.07232 3.12225 D4 -0.34980 0.00439 0.04974 0.09639 0.14627 -0.20352 D5 -1.71717 -0.00343 -0.03459 -0.05181 -0.08628 -1.80345 D6 1.16629 -0.00208 -0.02414 0.01140 -0.01233 1.15396 D7 -3.11337 -0.00013 -0.00217 0.00961 0.00401 -3.10936 D8 -0.98881 0.00031 0.00309 0.01553 0.02170 -0.96712 D9 1.02725 -0.00002 -0.00383 0.01349 0.00954 1.03679 D10 1.15395 0.00019 0.00469 0.01153 0.01601 1.16996 D11 -3.00469 0.00062 0.00995 0.01745 0.03369 -2.97099 D12 -0.98862 0.00029 0.00304 0.01541 0.02154 -0.96708 D13 -0.97075 -0.00024 -0.00053 0.00570 -0.00157 -0.97232 D14 1.15380 0.00020 0.00473 0.01162 0.01612 1.16992 D15 -3.11332 -0.00013 -0.00219 0.00958 0.00397 -3.10935 D16 0.64060 0.00358 0.05469 -0.02630 0.02122 0.66182 D17 2.95051 -0.00708 -0.08510 -0.10545 -0.18174 2.76877 D18 -1.35540 -0.00219 -0.02655 -0.05301 -0.07870 -1.43410 D19 -2.75260 0.00503 0.06820 0.03532 0.09549 -2.65711 D20 -0.44269 -0.00564 -0.07159 -0.04383 -0.10747 -0.55016 D21 1.53458 -0.00075 -0.01304 0.00861 -0.00443 1.53016 D22 3.09555 -0.00007 -0.00308 0.01956 0.01668 3.11223 D23 -1.14922 0.00075 0.00693 0.03202 0.03991 -1.10931 D24 0.96898 0.00108 0.00732 0.02602 0.03458 1.00356 D25 0.97753 -0.00041 -0.00349 0.02546 0.02188 0.99941 D26 3.01595 0.00040 0.00652 0.03792 0.04511 3.06106 D27 -1.14904 0.00074 0.00691 0.03192 0.03978 -1.10926 D28 -1.06111 -0.00122 -0.01347 0.01312 -0.00119 -1.06230 D29 0.97730 -0.00040 -0.00346 0.02558 0.02204 0.99934 D30 3.09550 -0.00007 -0.00307 0.01958 0.01671 3.11221 D31 1.53462 -0.00075 -0.01304 0.00863 -0.00440 1.53021 D32 -1.35533 -0.00219 -0.02654 -0.05299 -0.07867 -1.43400 D33 -0.44275 -0.00564 -0.07154 -0.04376 -0.10736 -0.55011 D34 2.95049 -0.00708 -0.08504 -0.10539 -0.18162 2.76886 D35 -2.75238 0.00502 0.06815 0.03525 0.09537 -2.65701 D36 0.64086 0.00358 0.05465 -0.02638 0.02111 0.66197 D37 1.16628 -0.00208 -0.02415 0.01138 -0.01236 1.15391 D38 -0.34959 0.00438 0.04968 0.09629 0.14612 -0.20347 D39 3.00026 -0.00130 -0.02809 0.01729 -0.01077 2.98948 D40 -1.71714 -0.00343 -0.03460 -0.05183 -0.08631 -1.80345 D41 3.05018 0.00303 0.03924 0.03308 0.07217 3.12235 D42 0.11684 -0.00265 -0.03853 -0.04592 -0.08472 0.03212 Item Value Threshold Converged? Maximum Force 0.017835 0.000450 NO RMS Force 0.003606 0.000300 NO Maximum Displacement 0.284940 0.001800 NO RMS Displacement 0.065794 0.001200 NO Predicted change in Energy=-2.211688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014917 -0.702683 -1.391389 2 1 0 1.270212 -0.424735 -2.397568 3 1 0 0.427629 -1.592861 -1.283529 4 6 0 1.442458 -0.026861 -0.347831 5 1 0 2.045541 0.853817 -0.485518 6 6 0 0.946306 -0.279750 1.059477 7 1 0 0.795825 -1.341773 1.220160 8 1 0 1.659626 0.091195 1.786481 9 6 0 -0.426556 0.468993 1.301725 10 1 0 -0.758460 0.236884 2.307176 11 1 0 -0.258373 1.537481 1.221591 12 6 0 -1.456046 0.021966 0.286370 13 1 0 -2.031757 -0.848712 0.548545 14 6 0 -1.525869 0.516666 -0.929749 15 1 0 -0.977176 1.392671 -1.213465 16 1 0 -2.168277 0.097701 -1.682477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074629 0.000000 3 H 1.071895 1.820865 0.000000 4 C 1.314739 2.095089 2.087526 0.000000 5 H 2.074965 2.427297 3.039851 1.076226 0.000000 6 C 2.488036 3.475212 2.735500 1.513484 2.209140 7 H 2.697522 3.762175 2.543043 2.146094 3.048236 8 H 3.338375 4.233686 3.711983 2.148578 2.427448 9 C 3.271625 4.166838 3.415320 2.541676 3.074669 10 H 4.207973 5.166031 4.200944 3.458708 4.005268 11 H 3.669776 4.391489 4.067586 2.793398 2.947818 12 C 3.073377 3.851694 2.936065 2.967477 3.680883 13 H 3.614816 4.445486 3.155761 3.680910 4.537869 14 C 2.855786 3.295269 2.896794 3.073274 3.614690 15 H 2.896653 3.123431 3.300270 2.935817 3.155485 16 H 3.295159 3.550705 3.123442 3.851520 4.445300 6 7 8 9 10 6 C 0.000000 7 H 1.084600 0.000000 8 H 1.083956 1.766428 0.000000 9 C 1.582419 2.186262 2.174827 0.000000 10 H 2.174832 2.467705 2.477799 1.083960 0.000000 11 H 2.186289 3.066176 2.467703 1.084607 1.766391 12 C 2.541658 2.793326 3.458690 1.513483 2.148598 13 H 3.074676 2.947779 4.005274 2.209140 2.427465 14 C 3.271536 3.669628 4.207886 2.488019 3.338395 15 H 3.415119 4.067339 4.200743 2.735424 3.711953 16 H 4.166703 4.391275 5.165903 3.475185 4.233709 11 12 13 14 15 11 H 0.000000 12 C 2.146124 0.000000 13 H 3.048245 1.076224 0.000000 14 C 2.697568 1.314742 2.074978 0.000000 15 H 2.543058 2.087500 3.039839 1.071888 0.000000 16 H 3.762222 2.095082 2.427302 1.074626 1.820890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397697 -1.189439 0.292912 2 1 0 1.768843 -2.092637 -0.155766 3 1 0 1.024606 -1.279813 1.293709 4 6 0 1.448128 -0.029009 -0.323042 5 1 0 1.844199 0.034971 -1.321689 6 6 0 0.764745 1.215033 0.202297 7 1 0 0.838075 1.256361 1.283626 8 1 0 1.219285 2.104767 -0.218092 9 6 0 -0.765081 1.214872 -0.202279 10 1 0 -1.219815 2.104507 0.218119 11 1 0 -0.838451 1.256268 -1.283610 12 6 0 -1.448164 -0.029346 0.323031 13 1 0 -1.844289 0.034528 1.321662 14 6 0 -1.397354 -1.189759 -0.292928 15 1 0 -1.024110 -1.279984 -1.293674 16 1 0 -1.768169 -2.093077 0.155773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133129 3.4416409 2.2501204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1538368185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000009 -0.002919 0.000067 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. 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) = -231.679103460 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013083512 -0.006825351 -0.003266465 2 1 0.001761392 -0.000729549 0.000587949 3 1 -0.002510586 0.001387142 -0.000582505 4 6 -0.004044587 0.005415093 0.005873707 5 1 0.000567235 -0.000432471 -0.000252222 6 6 -0.001023069 0.000452521 -0.005847238 7 1 0.000206223 0.000989568 0.001106955 8 1 0.000100030 -0.002452051 0.000766029 9 6 -0.001497024 -0.001360967 -0.005587550 10 1 0.000146276 0.002536259 0.000351911 11 1 0.000308926 -0.000807369 0.001220827 12 6 0.006306222 -0.004588190 0.004394838 13 1 -0.000635996 0.000408260 -0.000055429 14 6 -0.013463176 0.006668533 0.001504505 15 1 0.002077614 -0.001536729 -0.001364025 16 1 -0.001382993 0.000875300 0.001148713 ------------------------------------------------------------------- Cartesian Forces: Max 0.013463176 RMS 0.003903520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010627374 RMS 0.001637218 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.67D-02 DEPred=-2.21D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 1.4270D+00 2.3066D+00 Trust test= 7.56D-01 RLast= 7.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00774 0.01303 0.01606 0.02354 0.02367 Eigenvalues --- 0.03268 0.04344 0.04367 0.05314 0.05337 Eigenvalues --- 0.05816 0.05993 0.06580 0.06667 0.07090 Eigenvalues --- 0.07370 0.08087 0.08427 0.08713 0.08854 Eigenvalues --- 0.09478 0.10806 0.12451 0.14207 0.15599 Eigenvalues --- 0.15943 0.16822 0.21964 0.36483 0.36483 Eigenvalues --- 0.36661 0.36694 0.36698 0.36699 0.36859 Eigenvalues --- 0.36860 0.36864 0.36874 0.41439 0.44587 Eigenvalues --- 0.48861 0.50790 RFO step: Lambda=-3.29690499D-03 EMin= 7.73941654D-03 Quartic linear search produced a step of 0.32114. Iteration 1 RMS(Cart)= 0.04043678 RMS(Int)= 0.01756801 Iteration 2 RMS(Cart)= 0.02482515 RMS(Int)= 0.00168312 Iteration 3 RMS(Cart)= 0.00011506 RMS(Int)= 0.00168175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00032 -0.00003 -0.00045 -0.00049 2.03027 R2 2.02559 0.00016 0.00003 0.00084 0.00087 2.02646 R3 2.48450 0.00172 -0.00615 0.01324 0.00697 2.49147 R4 5.39665 0.01063 0.14565 0.22471 0.37016 5.76682 R5 2.03377 0.00000 -0.00004 0.00002 -0.00003 2.03374 R6 2.86007 -0.00398 0.02374 -0.00005 0.02390 2.88397 R7 2.04960 -0.00083 0.00307 -0.00129 0.00178 2.05138 R8 2.04838 -0.00026 0.00316 -0.00042 0.00274 2.05112 R9 2.99034 -0.00220 -0.07513 0.08260 0.00765 2.99798 R10 2.04839 -0.00026 0.00316 -0.00042 0.00273 2.05112 R11 2.04961 -0.00084 0.00306 -0.00129 0.00177 2.05138 R12 2.86007 -0.00398 0.02374 -0.00004 0.02390 2.88397 R13 2.03377 0.00000 -0.00004 0.00001 -0.00003 2.03374 R14 2.48450 0.00172 -0.00614 0.01321 0.00695 2.49145 R15 2.02557 0.00017 0.00004 0.00084 0.00088 2.02645 R16 2.03075 -0.00032 -0.00003 -0.00045 -0.00048 2.03027 A1 2.02548 0.00014 0.00265 -0.00477 -0.00227 2.02321 A2 2.13291 0.00018 0.00295 0.00051 0.00308 2.13599 A3 1.82583 0.00234 0.01301 0.02587 0.03870 1.86454 A4 2.12374 -0.00028 -0.00032 0.00641 -0.00076 2.12297 A5 1.42110 -0.00146 -0.03035 -0.03902 -0.06808 1.35302 A6 1.51230 -0.00168 -0.02407 -0.02723 -0.05121 1.46109 A7 2.09591 -0.00005 0.00404 0.00263 0.00559 2.10151 A8 2.14785 -0.00039 0.00379 0.00871 0.01138 2.15923 A9 2.02572 0.00062 -0.00340 -0.00334 -0.00784 2.01787 A10 1.92501 0.00086 -0.02170 0.00964 -0.01366 1.91135 A11 1.92915 -0.00087 -0.02615 0.00678 -0.02130 1.90785 A12 1.92591 0.00148 0.01211 -0.00896 0.00327 1.92918 A13 1.90396 -0.00087 -0.01882 -0.00362 -0.02735 1.87661 A14 1.89681 -0.00069 0.03023 -0.00432 0.02572 1.92252 A15 1.88213 0.00006 0.03301 0.00010 0.03340 1.91553 A16 1.88213 0.00006 0.03299 0.00012 0.03340 1.91553 A17 1.89683 -0.00070 0.03020 -0.00432 0.02568 1.92252 A18 1.92589 0.00148 0.01212 -0.00898 0.00326 1.92915 A19 1.90388 -0.00086 -0.01875 -0.00360 -0.02726 1.87662 A20 1.92918 -0.00088 -0.02615 0.00676 -0.02132 1.90786 A21 1.92504 0.00085 -0.02172 0.00964 -0.01368 1.91136 A22 2.02572 0.00062 -0.00340 -0.00332 -0.00782 2.01790 A23 2.14782 -0.00038 0.00379 0.00872 0.01139 2.15922 A24 2.09593 -0.00005 0.00403 0.00260 0.00556 2.10149 A25 1.51238 -0.00168 -0.02407 -0.02722 -0.05121 1.46117 A26 1.42097 -0.00146 -0.03032 -0.03898 -0.06800 1.35296 A27 1.82571 0.00234 0.01304 0.02592 0.03877 1.86449 A28 2.12370 -0.00028 -0.00029 0.00641 -0.00072 2.12298 A29 2.13289 0.00018 0.00296 0.00052 0.00311 2.13600 A30 2.02554 0.00014 0.00259 -0.00480 -0.00235 2.02319 D1 0.03221 0.00002 -0.02723 -0.02484 -0.05213 -0.01992 D2 2.98962 0.00133 -0.00348 0.02810 0.02483 3.01445 D3 3.12225 0.00108 0.02323 0.02697 0.04983 -3.11110 D4 -0.20352 0.00238 0.04697 0.07991 0.12680 -0.07673 D5 -1.80345 -0.00170 -0.02771 -0.03828 -0.06593 -1.86938 D6 1.15396 -0.00040 -0.00396 0.01467 0.01103 1.16499 D7 -3.10936 0.00020 0.00129 0.01928 0.01847 -3.09089 D8 -0.96712 0.00053 0.00697 0.03826 0.04728 -0.91984 D9 1.03679 0.00025 0.00306 0.02364 0.02653 1.06333 D10 1.16996 0.00048 0.00514 0.03389 0.03915 1.20910 D11 -2.97099 0.00080 0.01082 0.05286 0.06796 -2.90303 D12 -0.96708 0.00052 0.00692 0.03824 0.04721 -0.91987 D13 -0.97232 0.00016 -0.00050 0.01491 0.01037 -0.96195 D14 1.16992 0.00048 0.00518 0.03389 0.03918 1.20910 D15 -3.10935 0.00020 0.00127 0.01927 0.01843 -3.09092 D16 0.66182 -0.00042 0.00682 -0.05424 -0.04885 0.61297 D17 2.76877 -0.00152 -0.05836 -0.04802 -0.10404 2.66473 D18 -1.43410 -0.00106 -0.02527 -0.04931 -0.07413 -1.50823 D19 -2.65711 0.00077 0.03067 -0.00274 0.02595 -2.63116 D20 -0.55016 -0.00033 -0.03451 0.00348 -0.02924 -0.57940 D21 1.53016 0.00014 -0.00142 0.00219 0.00067 1.53082 D22 3.11223 0.00168 0.00536 0.03604 0.04133 -3.12963 D23 -1.10931 0.00030 0.01282 0.02947 0.04264 -1.06667 D24 1.00356 0.00183 0.01110 0.03306 0.04436 1.04792 D25 0.99941 0.00015 0.00703 0.03244 0.03956 1.03897 D26 3.06106 -0.00123 0.01449 0.02588 0.04087 3.10193 D27 -1.10926 0.00030 0.01278 0.02946 0.04259 -1.06667 D28 -1.06230 0.00153 -0.00038 0.03904 0.03833 -1.02398 D29 0.99934 0.00015 0.00708 0.03248 0.03964 1.03898 D30 3.11221 0.00168 0.00537 0.03606 0.04136 -3.12962 D31 1.53021 0.00014 -0.00141 0.00221 0.00069 1.53090 D32 -1.43400 -0.00106 -0.02526 -0.04931 -0.07412 -1.50812 D33 -0.55011 -0.00032 -0.03448 0.00349 -0.02920 -0.57931 D34 2.76886 -0.00152 -0.05833 -0.04802 -0.10401 2.66485 D35 -2.65701 0.00077 0.03063 -0.00275 0.02591 -2.63110 D36 0.66197 -0.00042 0.00678 -0.05426 -0.04890 0.61307 D37 1.15391 -0.00040 -0.00397 0.01468 0.01104 1.16495 D38 -0.20347 0.00237 0.04692 0.07988 0.12672 -0.07675 D39 2.98948 0.00133 -0.00346 0.02817 0.02492 3.01440 D40 -1.80345 -0.00170 -0.02772 -0.03828 -0.06594 -1.86939 D41 3.12235 0.00107 0.02318 0.02692 0.04974 -3.11109 D42 0.03212 0.00003 -0.02721 -0.02479 -0.05206 -0.01994 Item Value Threshold Converged? Maximum Force 0.010627 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.251671 0.001800 NO RMS Displacement 0.056973 0.001200 NO Predicted change in Energy=-4.198388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111550 -0.723843 -1.408571 2 1 0 1.403391 -0.448707 -2.405267 3 1 0 0.472064 -1.580796 -1.327081 4 6 0 1.467661 -0.023499 -0.349819 5 1 0 2.087552 0.849631 -0.457559 6 6 0 0.942590 -0.290244 1.058097 7 1 0 0.800060 -1.357548 1.195752 8 1 0 1.679867 0.037312 1.784209 9 6 0 -0.424103 0.479028 1.297344 10 1 0 -0.779598 0.290414 2.305389 11 1 0 -0.272904 1.549486 1.199038 12 6 0 -1.479635 0.019181 0.295611 13 1 0 -2.058384 -0.838917 0.590469 14 6 0 -1.621483 0.538168 -0.908033 15 1 0 -1.035358 1.375635 -1.232145 16 1 0 -2.293267 0.124699 -1.637433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074371 0.000000 3 H 1.072358 1.819747 0.000000 4 C 1.318428 2.099952 2.090796 0.000000 5 H 2.081544 2.438714 3.045135 1.076211 0.000000 6 C 2.510181 3.497476 2.752452 1.526133 2.215280 7 H 2.698353 3.762624 2.553842 2.148061 3.043470 8 H 3.331094 4.226626 3.709069 2.145416 2.419007 9 C 3.335731 4.231991 3.454504 2.558213 3.086331 10 H 4.289365 5.244237 4.273514 3.492685 4.020840 11 H 3.726173 4.449018 4.090834 2.811194 2.967468 12 C 3.189132 3.978128 3.000365 3.017442 3.739216 13 H 3.749385 4.594626 3.260453 3.739257 4.597645 14 C 3.051668 3.516460 3.008081 3.189025 3.749250 15 H 3.008014 3.263731 3.319913 3.000197 3.260250 16 H 3.516416 3.818854 3.263754 3.978001 4.594476 6 7 8 9 10 6 C 0.000000 7 H 1.085541 0.000000 8 H 1.085408 1.750993 0.000000 9 C 1.586464 2.209504 2.204278 0.000000 10 H 2.204276 2.538186 2.526788 1.085407 0.000000 11 H 2.209502 3.098727 2.538190 1.085544 1.751004 12 C 2.558184 2.811164 3.492665 1.526131 2.145420 13 H 3.086351 2.967498 4.020860 2.215294 2.419015 14 C 3.335627 3.726059 4.289282 2.510160 3.331101 15 H 3.454366 4.090689 4.273401 2.752426 3.709079 16 H 4.231883 4.448895 5.244146 3.497462 4.226642 11 12 13 14 15 11 H 0.000000 12 C 2.148072 0.000000 13 H 3.043479 1.076209 0.000000 14 C 2.698366 1.318419 2.081528 0.000000 15 H 2.553863 2.090787 3.045119 1.072353 0.000000 16 H 3.762640 2.099951 2.438704 1.074372 1.819735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498937 -1.187836 0.285887 2 1 0 1.902242 -2.074201 -0.167957 3 1 0 1.076577 -1.312465 1.263656 4 6 0 1.470653 -0.026019 -0.336716 5 1 0 1.875531 0.070114 -1.329218 6 6 0 0.764657 1.211366 0.210577 7 1 0 0.854751 1.231565 1.292185 8 1 0 1.251104 2.101963 -0.174543 9 6 0 -0.764888 1.211276 -0.210568 10 1 0 -1.251448 2.101793 0.174589 11 1 0 -0.854979 1.231494 -1.292178 12 6 0 -1.470685 -0.026230 0.336702 13 1 0 -1.875636 0.069814 1.329181 14 6 0 -1.498687 -1.188051 -0.285886 15 1 0 -1.076251 -1.312605 -1.263626 16 1 0 -1.901810 -2.074508 0.167942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6272364 3.2145165 2.1557265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6536778673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000002 -0.003286 0.000022 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724045. 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) = -231.683159079 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004120016 0.001703860 0.001910882 2 1 0.003260381 -0.000986187 0.000990406 3 1 0.000567848 -0.000549182 0.000057507 4 6 -0.004214565 -0.000668129 0.005578619 5 1 0.000150184 -0.000400728 -0.000956031 6 6 -0.000465976 0.002668747 -0.009161811 7 1 -0.003566200 0.002013744 0.000646986 8 1 -0.002889559 0.000738179 0.001242781 9 6 -0.003308902 -0.004046173 -0.008000094 10 1 0.003167647 -0.000635833 0.000019693 11 1 0.003573926 -0.002011960 -0.000602309 12 6 0.006133768 0.001363905 0.003143263 13 1 -0.000548117 0.000254743 -0.000851843 14 6 -0.002890593 -0.001252091 0.003677320 15 1 -0.000508424 0.000573205 0.000204781 16 1 -0.002581435 0.001233899 0.002099850 ------------------------------------------------------------------- Cartesian Forces: Max 0.009161811 RMS 0.002930248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010733136 RMS 0.002419137 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.06D-03 DEPred=-4.20D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 2.4000D+00 1.6009D+00 Trust test= 9.66D-01 RLast= 5.34D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01298 0.01593 0.02342 0.02349 Eigenvalues --- 0.03215 0.03996 0.04238 0.05190 0.05247 Eigenvalues --- 0.05846 0.05876 0.06264 0.06510 0.06989 Eigenvalues --- 0.07923 0.08264 0.08623 0.09130 0.09704 Eigenvalues --- 0.10783 0.11711 0.12573 0.13903 0.15830 Eigenvalues --- 0.16076 0.16577 0.21921 0.36483 0.36483 Eigenvalues --- 0.36680 0.36694 0.36698 0.36699 0.36852 Eigenvalues --- 0.36859 0.36862 0.36865 0.40855 0.44732 Eigenvalues --- 0.48861 0.52590 RFO step: Lambda=-6.93295755D-03 EMin= 5.64258194D-03 Quartic linear search produced a step of 0.44557. Iteration 1 RMS(Cart)= 0.07213709 RMS(Int)= 0.02187707 Iteration 2 RMS(Cart)= 0.03107210 RMS(Int)= 0.00147188 Iteration 3 RMS(Cart)= 0.00020016 RMS(Int)= 0.00146680 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00146680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00029 -0.00022 -0.00165 -0.00186 2.02840 R2 2.02646 0.00010 0.00039 0.00032 0.00071 2.02717 R3 2.49147 -0.00479 0.00311 -0.03064 -0.02755 2.46392 R4 5.76682 0.00598 0.16493 0.24959 0.41383 6.18064 R5 2.03374 -0.00014 -0.00001 -0.00036 -0.00038 2.03337 R6 2.88397 -0.00858 0.01065 0.01406 0.02515 2.90912 R7 2.05138 -0.00143 0.00079 -0.00315 -0.00236 2.04902 R8 2.05112 -0.00091 0.00122 -0.00090 0.00032 2.05145 R9 2.99798 -0.01073 0.00341 -0.20578 -0.20173 2.79626 R10 2.05112 -0.00091 0.00122 -0.00091 0.00030 2.05143 R11 2.05138 -0.00143 0.00079 -0.00318 -0.00240 2.04898 R12 2.88397 -0.00858 0.01065 0.01405 0.02514 2.90911 R13 2.03374 -0.00014 -0.00001 -0.00036 -0.00037 2.03337 R14 2.49145 -0.00478 0.00310 -0.03061 -0.02753 2.46392 R15 2.02645 0.00011 0.00039 0.00036 0.00075 2.02720 R16 2.03027 -0.00029 -0.00021 -0.00163 -0.00185 2.02842 A1 2.02321 0.00051 -0.00101 0.00772 0.00855 2.03176 A2 2.13599 -0.00025 0.00137 -0.00216 0.00029 2.13628 A3 1.86454 0.00366 0.01724 0.07945 0.09677 1.96131 A4 2.12297 -0.00018 -0.00034 -0.00514 -0.01075 2.11222 A5 1.35302 0.00040 -0.03033 -0.03214 -0.06045 1.29257 A6 1.46109 -0.00225 -0.02282 -0.03496 -0.05914 1.40195 A7 2.10151 -0.00068 0.00249 0.00146 0.00208 2.10359 A8 2.15923 -0.00054 0.00507 -0.00801 -0.00205 2.15718 A9 2.01787 0.00125 -0.00350 0.00917 0.00383 2.02170 A10 1.91135 0.00169 -0.00609 0.01528 0.00958 1.92093 A11 1.90785 0.00036 -0.00949 0.00030 -0.00963 1.89822 A12 1.92918 0.00266 0.00146 0.02694 0.02760 1.95678 A13 1.87661 0.00143 -0.01219 -0.00952 -0.02218 1.85443 A14 1.92252 -0.00308 0.01146 -0.00855 0.00223 1.92475 A15 1.91553 -0.00308 0.01488 -0.02540 -0.00988 1.90565 A16 1.91553 -0.00308 0.01488 -0.02544 -0.00993 1.90560 A17 1.92252 -0.00308 0.01144 -0.00858 0.00218 1.92470 A18 1.92915 0.00266 0.00145 0.02699 0.02765 1.95680 A19 1.87662 0.00143 -0.01215 -0.00943 -0.02204 1.85458 A20 1.90786 0.00036 -0.00950 0.00029 -0.00965 1.89821 A21 1.91136 0.00168 -0.00610 0.01522 0.00951 1.92087 A22 2.01790 0.00125 -0.00349 0.00916 0.00383 2.02172 A23 2.15922 -0.00054 0.00508 -0.00801 -0.00204 2.15718 A24 2.10149 -0.00068 0.00248 0.00147 0.00208 2.10357 A25 1.46117 -0.00225 -0.02282 -0.03500 -0.05917 1.40201 A26 1.35296 0.00040 -0.03030 -0.03207 -0.06034 1.29262 A27 1.86449 0.00366 0.01728 0.07954 0.09689 1.96137 A28 2.12298 -0.00018 -0.00032 -0.00508 -0.01066 2.11231 A29 2.13600 -0.00025 0.00138 -0.00214 0.00032 2.13632 A30 2.02319 0.00051 -0.00105 0.00765 0.00844 2.03163 D1 -0.01992 0.00114 -0.02323 0.00004 -0.02309 -0.04302 D2 3.01445 0.00154 0.01106 0.03113 0.04188 3.05632 D3 -3.11110 -0.00078 0.02220 -0.01051 0.01168 -3.09942 D4 -0.07673 -0.00038 0.05650 0.02059 0.07665 -0.00008 D5 -1.86938 -0.00178 -0.02938 -0.07209 -0.10111 -1.97049 D6 1.16499 -0.00138 0.00492 -0.04100 -0.03614 1.12885 D7 -3.09089 0.00007 0.00823 0.02356 0.02887 -3.06202 D8 -0.91984 0.00054 0.02107 0.03931 0.06270 -0.85714 D9 1.06333 0.00077 0.01182 0.03117 0.04289 1.10622 D10 1.20910 -0.00016 0.01744 0.03162 0.04857 1.25768 D11 -2.90303 0.00031 0.03028 0.04738 0.08240 -2.82063 D12 -0.91987 0.00054 0.02104 0.03924 0.06260 -0.85727 D13 -0.96195 -0.00062 0.00462 0.01592 0.01480 -0.94715 D14 1.20910 -0.00016 0.01746 0.03168 0.04864 1.25773 D15 -3.09092 0.00007 0.00821 0.02353 0.02883 -3.06209 D16 0.61297 -0.00198 -0.02177 -0.04129 -0.06237 0.55060 D17 2.66473 0.00095 -0.04636 -0.04377 -0.08922 2.57551 D18 -1.50823 -0.00096 -0.03303 -0.05805 -0.09038 -1.59861 D19 -2.63116 -0.00169 0.01156 -0.01193 -0.00027 -2.63143 D20 -0.57940 0.00123 -0.01303 -0.01440 -0.02712 -0.60652 D21 1.53082 -0.00068 0.00030 -0.02869 -0.02828 1.50255 D22 -3.12963 0.00194 0.01841 0.08964 0.10866 -3.02096 D23 -1.06667 -0.00004 0.01900 0.05742 0.07720 -0.98947 D24 1.04792 0.00178 0.01977 0.08851 0.10957 1.15749 D25 1.03897 0.00011 0.01763 0.05848 0.07620 1.11517 D26 3.10193 -0.00187 0.01821 0.02627 0.04473 -3.13652 D27 -1.06667 -0.00004 0.01898 0.05736 0.07711 -0.98956 D28 -1.02398 0.00209 0.01708 0.09077 0.10778 -0.91620 D29 1.03898 0.00011 0.01766 0.05856 0.07631 1.11530 D30 -3.12962 0.00194 0.01843 0.08965 0.10869 -3.02093 D31 1.53090 -0.00068 0.00031 -0.02870 -0.02827 1.50263 D32 -1.50812 -0.00096 -0.03303 -0.05807 -0.09039 -1.59852 D33 -0.57931 0.00123 -0.01301 -0.01438 -0.02707 -0.60638 D34 2.66485 0.00094 -0.04634 -0.04376 -0.08919 2.57566 D35 -2.63110 -0.00169 0.01154 -0.01198 -0.00035 -2.63144 D36 0.61307 -0.00198 -0.02179 -0.04136 -0.06247 0.55060 D37 1.16495 -0.00138 0.00492 -0.04102 -0.03616 1.12879 D38 -0.07675 -0.00038 0.05646 0.02052 0.07655 -0.00020 D39 3.01440 0.00154 0.01110 0.03119 0.04198 3.05638 D40 -1.86939 -0.00178 -0.02938 -0.07213 -0.10115 -1.97054 D41 -3.11109 -0.00078 0.02216 -0.01058 0.01156 -3.09953 D42 -0.01994 0.00114 -0.02320 0.00008 -0.02301 -0.04295 Item Value Threshold Converged? Maximum Force 0.010733 0.000450 NO RMS Force 0.002419 0.000300 NO Maximum Displacement 0.392703 0.001800 NO RMS Displacement 0.090129 0.001200 NO Predicted change in Energy=-4.546795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232469 -0.722780 -1.414121 2 1 0 1.611201 -0.467195 -2.385406 3 1 0 0.560504 -1.557732 -1.368531 4 6 0 1.491628 -0.010125 -0.353470 5 1 0 2.136533 0.848910 -0.416368 6 6 0 0.876869 -0.287590 1.030352 7 1 0 0.699069 -1.350261 1.152055 8 1 0 1.596869 -0.010606 1.794132 9 6 0 -0.375893 0.469965 1.245423 10 1 0 -0.701673 0.336429 2.272308 11 1 0 -0.199148 1.532205 1.118690 12 6 0 -1.502466 0.006205 0.304352 13 1 0 -2.085704 -0.830301 0.647702 14 6 0 -1.733574 0.540309 -0.862415 15 1 0 -1.132297 1.349568 -1.228964 16 1 0 -2.474386 0.153001 -1.535739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.072735 1.824080 0.000000 4 C 1.303849 2.086139 2.071818 0.000000 5 H 2.069554 2.425946 3.030248 1.076011 0.000000 6 C 2.508244 3.498414 2.732761 1.539440 2.229660 7 H 2.695089 3.758379 2.532902 2.165806 3.059837 8 H 3.306488 4.204427 3.670161 2.150178 2.432347 9 C 3.329060 4.243787 3.438190 2.504911 3.036023 10 H 4.295647 5.262080 4.293791 3.438805 3.942972 11 H 3.680980 4.421951 4.038694 2.721169 2.877273 12 C 3.311259 4.141718 3.082253 3.065550 3.804195 13 H 3.908062 4.795695 3.405403 3.804253 4.666828 14 C 3.270655 3.810785 3.149718 3.311183 3.907930 15 H 3.149766 3.487802 3.367113 3.082246 3.405322 16 H 3.810847 4.218838 3.487854 4.141696 4.795608 6 7 8 9 10 6 C 0.000000 7 H 1.084294 0.000000 8 H 1.085578 1.735794 0.000000 9 C 1.479716 2.116007 2.103289 0.000000 10 H 2.103247 2.462106 2.373264 1.085568 0.000000 11 H 2.115957 3.019357 2.462147 1.084276 1.735871 12 C 2.504921 2.721279 3.438838 1.539433 2.150156 13 H 3.036083 2.877446 3.943038 2.229667 2.432313 14 C 3.329024 3.681045 4.295649 2.508232 3.306490 15 H 3.438247 4.038840 4.293894 2.732844 3.670258 16 H 4.243802 4.422087 5.262122 3.498428 4.204448 11 12 13 14 15 11 H 0.000000 12 C 2.165747 0.000000 13 H 3.059797 1.076010 0.000000 14 C 2.695014 1.303849 2.069546 0.000000 15 H 2.532903 2.071885 3.030295 1.072750 0.000000 16 H 3.758311 2.086172 2.425979 1.073394 1.824031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611780 -1.163498 0.276715 2 1 0 2.102720 -2.008062 -0.168083 3 1 0 1.149122 -1.328277 1.230421 4 6 0 1.495003 -0.019661 -0.338119 5 1 0 1.929719 0.124345 -1.311815 6 6 0 0.704234 1.174269 0.226766 7 1 0 0.750223 1.171749 1.310081 8 1 0 1.182786 2.093847 -0.095482 9 6 0 -0.704258 1.174257 -0.226787 10 1 0 -1.182781 2.093827 0.095490 11 1 0 -0.750191 1.171619 -1.310086 12 6 0 -1.495034 -0.019654 0.338105 13 1 0 -1.929832 0.124374 1.311761 14 6 0 -1.611719 -1.163531 -0.276674 15 1 0 -1.149097 -1.328405 -1.230399 16 1 0 -2.102704 -2.008106 0.168075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8235887 3.0299397 2.1070792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0550782100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000008 0.001646 0.000037 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723937. 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) = -231.683175420 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005213322 -0.005802184 -0.012743217 2 1 0.002640968 -0.001430842 0.000165845 3 1 0.001812472 -0.002074479 -0.001244059 4 6 0.000455562 0.003844849 0.024241047 5 1 -0.000408862 0.000499755 0.000333866 6 6 0.040428943 -0.018532227 -0.015058652 7 1 -0.000318929 -0.001058381 -0.002612559 8 1 0.001530828 0.000135931 -0.000139983 9 6 -0.043611054 0.017351212 0.000559800 10 1 -0.001447340 -0.000089684 0.000540517 11 1 -0.000838049 0.000650618 -0.002619942 12 6 0.009834945 -0.000104161 0.022481384 13 1 0.000528642 -0.000457273 0.000204338 14 6 -0.000792298 0.003639409 -0.014490338 15 1 -0.002229242 0.001907829 -0.000660159 16 1 -0.002373264 0.001519627 0.001042112 ------------------------------------------------------------------- Cartesian Forces: Max 0.043611054 RMS 0.011289729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040467952 RMS 0.005449170 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.63D-05 DEPred=-4.55D-03 R= 3.59D-03 Trust test= 3.59D-03 RLast= 6.56D-01 DXMaxT set to 8.00D-01 ITU= -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.01334 0.01546 0.02337 0.02342 Eigenvalues --- 0.03112 0.04014 0.04446 0.05164 0.05232 Eigenvalues --- 0.05575 0.05945 0.06018 0.06200 0.07030 Eigenvalues --- 0.07651 0.08334 0.08831 0.09621 0.09978 Eigenvalues --- 0.11412 0.12823 0.13538 0.15934 0.16077 Eigenvalues --- 0.16165 0.21862 0.26694 0.36483 0.36483 Eigenvalues --- 0.36693 0.36698 0.36698 0.36729 0.36796 Eigenvalues --- 0.36861 0.36861 0.36876 0.43685 0.44951 Eigenvalues --- 0.48861 0.50880 RFO step: Lambda=-4.56306699D-03 EMin= 5.78765424D-03 Quartic linear search produced a step of -0.48055. Iteration 1 RMS(Cart)= 0.02983582 RMS(Int)= 0.00062879 Iteration 2 RMS(Cart)= 0.00027866 RMS(Int)= 0.00056585 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00044 0.00090 -0.00033 0.00057 2.02897 R2 2.02717 0.00043 -0.00034 0.00126 0.00092 2.02810 R3 2.46392 0.01377 0.01324 0.00386 0.01703 2.48095 R4 6.18064 0.00732 -0.19886 0.28263 0.08410 6.26475 R5 2.03337 0.00013 0.00018 -0.00034 -0.00016 2.03320 R6 2.90912 -0.01262 -0.01208 -0.01678 -0.02899 2.88013 R7 2.04902 0.00080 0.00113 -0.00233 -0.00120 2.04782 R8 2.05145 0.00095 -0.00015 -0.00072 -0.00088 2.05057 R9 2.79626 0.04047 0.09694 0.05106 0.14766 2.94392 R10 2.05143 0.00096 -0.00015 -0.00072 -0.00087 2.05056 R11 2.04898 0.00081 0.00115 -0.00233 -0.00118 2.04780 R12 2.90911 -0.01262 -0.01208 -0.01677 -0.02898 2.88012 R13 2.03337 0.00013 0.00018 -0.00034 -0.00016 2.03320 R14 2.46392 0.01377 0.01323 0.00388 0.01704 2.48096 R15 2.02720 0.00042 -0.00036 0.00126 0.00090 2.02811 R16 2.02842 0.00044 0.00089 -0.00033 0.00056 2.02898 A1 2.03176 -0.00087 -0.00411 0.00157 -0.00346 2.02830 A2 2.13628 0.00067 -0.00014 -0.00126 -0.00196 2.13431 A3 1.96131 -0.00116 -0.04650 0.06196 0.01539 1.97670 A4 2.11222 0.00050 0.00517 -0.00008 0.00664 2.11887 A5 1.29257 0.00282 0.02905 -0.02609 0.00230 1.29487 A6 1.40195 0.00170 0.02842 -0.02739 0.00156 1.40351 A7 2.10359 0.00096 -0.00100 -0.00066 -0.00089 2.10270 A8 2.15718 -0.00116 0.00098 0.00256 0.00272 2.15991 A9 2.02170 0.00021 -0.00184 -0.00038 -0.00145 2.02026 A10 1.92093 0.00062 -0.00460 0.01115 0.00616 1.92709 A11 1.89822 -0.00125 0.00463 0.00418 0.00887 1.90709 A12 1.95678 -0.00218 -0.01326 -0.00292 -0.01595 1.94083 A13 1.85443 0.00026 0.01066 0.00683 0.01745 1.87188 A14 1.92475 -0.00026 -0.00107 -0.01072 -0.01155 1.91320 A15 1.90565 0.00295 0.00475 -0.00795 -0.00336 1.90229 A16 1.90560 0.00296 0.00477 -0.00795 -0.00334 1.90227 A17 1.92470 -0.00026 -0.00105 -0.01072 -0.01152 1.91318 A18 1.95680 -0.00219 -0.01329 -0.00291 -0.01597 1.94083 A19 1.85458 0.00025 0.01059 0.00683 0.01738 1.87196 A20 1.89821 -0.00125 0.00464 0.00417 0.00888 1.90708 A21 1.92087 0.00062 -0.00457 0.01114 0.00618 1.92706 A22 2.02172 0.00021 -0.00184 -0.00039 -0.00146 2.02027 A23 2.15718 -0.00116 0.00098 0.00257 0.00273 2.15991 A24 2.10357 0.00096 -0.00100 -0.00066 -0.00088 2.10269 A25 1.40201 0.00170 0.02843 -0.02742 0.00154 1.40355 A26 1.29262 0.00282 0.02900 -0.02607 0.00227 1.29489 A27 1.96137 -0.00116 -0.04656 0.06200 0.01538 1.97675 A28 2.11231 0.00049 0.00512 -0.00007 0.00661 2.11892 A29 2.13632 0.00067 -0.00015 -0.00126 -0.00198 2.13434 A30 2.03163 -0.00086 -0.00406 0.00156 -0.00341 2.02822 D1 -0.04302 0.00302 0.01110 -0.00087 0.01017 -0.03285 D2 3.05632 0.00318 -0.02012 0.04395 0.02400 3.08032 D3 -3.09942 -0.00127 -0.00561 -0.00420 -0.00983 -3.10925 D4 -0.00008 -0.00111 -0.03683 0.04062 0.00400 0.00392 D5 -1.97049 0.00331 0.04859 -0.05745 -0.00891 -1.97940 D6 1.12885 0.00347 0.01737 -0.01263 0.00492 1.13377 D7 -3.06202 0.00149 -0.01387 0.04058 0.02791 -3.03411 D8 -0.85714 0.00005 -0.03013 0.06464 0.03363 -0.82351 D9 1.10622 0.00019 -0.02061 0.04921 0.02860 1.13482 D10 1.25768 0.00136 -0.02334 0.05600 0.03299 1.29066 D11 -2.82063 -0.00009 -0.03960 0.08006 0.03871 -2.78192 D12 -0.85727 0.00005 -0.03008 0.06463 0.03367 -0.82360 D13 -0.94715 0.00280 -0.00711 0.03194 0.02725 -0.91990 D14 1.25773 0.00135 -0.02337 0.05601 0.03297 1.29070 D15 -3.06209 0.00149 -0.01385 0.04058 0.02794 -3.03416 D16 0.55060 0.00079 0.02997 -0.06537 -0.03576 0.51484 D17 2.57551 0.00074 0.04287 -0.04858 -0.00590 2.56961 D18 -1.59861 0.00221 0.04343 -0.05759 -0.01433 -1.61294 D19 -2.63143 0.00097 0.00013 -0.02249 -0.02252 -2.65395 D20 -0.60652 0.00092 0.01303 -0.00570 0.00734 -0.59918 D21 1.50255 0.00238 0.01359 -0.01471 -0.00110 1.50145 D22 -3.02096 0.00026 -0.05222 0.08091 0.02848 -2.99249 D23 -0.98947 0.00215 -0.03710 0.07839 0.04095 -0.94852 D24 1.15749 0.00123 -0.05266 0.08293 0.02976 1.18725 D25 1.11517 0.00119 -0.03662 0.07637 0.03970 1.15487 D26 -3.13652 0.00308 -0.02150 0.07384 0.05217 -3.08435 D27 -0.98956 0.00216 -0.03705 0.07838 0.04099 -0.94858 D28 -0.91620 -0.00071 -0.05179 0.07889 0.02718 -0.88902 D29 1.11530 0.00118 -0.03667 0.07637 0.03965 1.15494 D30 -3.02093 0.00026 -0.05223 0.08091 0.02846 -2.99247 D31 1.50263 0.00239 0.01359 -0.01471 -0.00110 1.50153 D32 -1.59852 0.00221 0.04344 -0.05761 -0.01435 -1.61286 D33 -0.60638 0.00091 0.01301 -0.00571 0.00731 -0.59908 D34 2.57566 0.00073 0.04286 -0.04861 -0.00594 2.56972 D35 -2.63144 0.00098 0.00017 -0.02249 -0.02249 -2.65393 D36 0.55060 0.00080 0.03002 -0.06539 -0.03573 0.51487 D37 1.12879 0.00348 0.01738 -0.01262 0.00494 1.13372 D38 -0.00020 -0.00110 -0.03679 0.04062 0.00405 0.00385 D39 3.05638 0.00318 -0.02017 0.04399 0.02399 3.08037 D40 -1.97054 0.00331 0.04861 -0.05746 -0.00890 -1.97944 D41 -3.09953 -0.00127 -0.00555 -0.00421 -0.00978 -3.10932 D42 -0.04295 0.00301 0.01106 -0.00085 0.01015 -0.03280 Item Value Threshold Converged? Maximum Force 0.040468 0.000450 NO RMS Force 0.005449 0.000300 NO Maximum Displacement 0.078159 0.001800 NO RMS Displacement 0.029848 0.001200 NO Predicted change in Energy=-4.437161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256409 -0.720512 -1.422244 2 1 0 1.652560 -0.457548 -2.384905 3 1 0 0.588958 -1.560578 -1.397664 4 6 0 1.510944 -0.017264 -0.343235 5 1 0 2.159316 0.840029 -0.390980 6 6 0 0.905600 -0.314386 1.023568 7 1 0 0.700024 -1.373641 1.123732 8 1 0 1.620033 -0.050733 1.796578 9 6 0 -0.405711 0.496370 1.247273 10 1 0 -0.723038 0.377236 2.278083 11 1 0 -0.212634 1.551052 1.090222 12 6 0 -1.515966 0.015456 0.320492 13 1 0 -2.096071 -0.816922 0.678600 14 6 0 -1.758638 0.537640 -0.859360 15 1 0 -1.170373 1.348886 -1.243606 16 1 0 -2.511413 0.144913 -1.516554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073686 0.000000 3 H 1.073222 1.822792 0.000000 4 C 1.312862 2.093399 2.084154 0.000000 5 H 2.077026 2.432333 3.040124 1.075926 0.000000 6 C 2.503997 3.492296 2.741464 1.524098 2.214818 7 H 2.686659 3.749277 2.530755 2.156233 3.053558 8 H 3.307816 4.201352 3.680480 2.142854 2.422745 9 C 3.371908 4.282424 3.495153 2.543050 3.062897 10 H 4.337704 5.299414 4.357474 3.466643 3.955507 11 H 3.691961 4.426051 4.063788 2.735897 2.885421 12 C 3.356314 4.193145 3.141123 3.098999 3.833251 13 H 3.957519 4.854529 3.474662 3.833296 4.690182 14 C 3.315160 3.867035 3.194291 3.356258 3.957420 15 H 3.194306 3.540441 3.403522 3.141098 3.474584 16 H 3.867083 4.296006 3.540499 4.193130 4.854463 6 7 8 9 10 6 C 0.000000 7 H 1.083658 0.000000 8 H 1.085114 1.746203 0.000000 9 C 1.557853 2.175972 2.169031 0.000000 10 H 2.169012 2.534404 2.430017 1.085107 0.000000 11 H 2.175948 3.063967 2.534427 1.083650 1.746244 12 C 2.543049 2.735945 3.466656 1.524096 2.142844 13 H 3.062936 2.885520 3.955547 2.214824 2.422722 14 C 3.371873 3.691973 4.337696 2.504000 3.307831 15 H 3.495171 4.063844 4.357525 2.741527 3.680558 16 H 4.282424 4.426110 5.299431 3.492313 4.201373 11 12 13 14 15 11 H 0.000000 12 C 2.156204 0.000000 13 H 3.053534 1.075926 0.000000 14 C 2.686634 1.312866 2.077022 0.000000 15 H 2.530789 2.084197 3.040151 1.073229 0.000000 16 H 3.749253 2.093422 2.432353 1.073690 1.822756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636682 -1.167925 0.262573 2 1 0 2.139261 -1.999779 -0.193754 3 1 0 1.187061 -1.352598 1.219413 4 6 0 1.511848 -0.007936 -0.339464 5 1 0 1.943762 0.151438 -1.311918 6 6 0 0.739916 1.169904 0.243365 7 1 0 0.766749 1.140720 1.326297 8 1 0 1.213236 2.096238 -0.065413 9 6 0 -0.739946 1.169899 -0.243375 10 1 0 -1.213256 2.096223 0.065427 11 1 0 -0.766753 1.140660 -1.326299 12 6 0 -1.511869 -0.007944 0.339451 13 1 0 -1.943849 0.151440 1.311874 14 6 0 -1.636625 -1.167967 -0.262547 15 1 0 -1.187011 -1.352700 -1.219386 16 1 0 -2.139233 -1.999828 0.193745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8227246 2.9373190 2.0628631 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3421384023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000003 -0.001921 -0.000001 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723763. 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) = -231.687861722 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001978246 0.000180852 -0.004344621 2 1 0.001938329 -0.000647326 0.000460949 3 1 0.001665519 -0.001287778 -0.000184206 4 6 -0.000519315 -0.002153124 0.010718169 5 1 -0.000548376 0.000462525 -0.000573702 6 6 0.004402840 0.001827353 -0.005944158 7 1 -0.001303327 0.000052279 -0.001163685 8 1 -0.000478577 0.000398055 0.000423941 9 6 -0.006414487 -0.002571205 -0.003218522 10 1 0.000623517 -0.000337423 0.000243937 11 1 0.000699114 -0.000265799 -0.001570757 12 6 0.004872424 0.003737504 0.009048789 13 1 0.000274754 -0.000562680 -0.000672598 14 6 -0.000018953 -0.000896200 -0.004693890 15 1 -0.001627682 0.001294194 0.000342000 16 1 -0.001587535 0.000768771 0.001128355 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718169 RMS 0.002985333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006880197 RMS 0.001358983 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.69D-03 DEPred=-4.44D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.3462D+00 7.4028D-01 Trust test= 1.06D+00 RLast= 2.47D-01 DXMaxT set to 8.00D-01 ITU= 1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.01327 0.01550 0.02336 0.02337 Eigenvalues --- 0.03125 0.04050 0.04527 0.05223 0.05236 Eigenvalues --- 0.05650 0.05925 0.06027 0.06133 0.07027 Eigenvalues --- 0.07647 0.07837 0.08659 0.09550 0.09860 Eigenvalues --- 0.11405 0.12727 0.13473 0.15926 0.16048 Eigenvalues --- 0.16057 0.21852 0.29567 0.36483 0.36483 Eigenvalues --- 0.36689 0.36698 0.36698 0.36744 0.36816 Eigenvalues --- 0.36861 0.36861 0.36947 0.38455 0.45079 Eigenvalues --- 0.48861 0.52429 RFO step: Lambda=-2.06850966D-03 EMin= 5.40887081D-03 Quartic linear search produced a step of 0.21082. Iteration 1 RMS(Cart)= 0.06280711 RMS(Int)= 0.00120256 Iteration 2 RMS(Cart)= 0.00150211 RMS(Int)= 0.00039920 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00039920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02897 0.00014 0.00012 0.00017 0.00029 2.02926 R2 2.02810 -0.00003 0.00019 0.00034 0.00054 2.02863 R3 2.48095 0.00300 0.00359 0.00753 0.01086 2.49181 R4 6.26475 0.00324 0.01773 0.18578 0.20366 6.46841 R5 2.03320 0.00006 -0.00003 0.00007 0.00004 2.03324 R6 2.88013 -0.00688 -0.00611 -0.01277 -0.01867 2.86145 R7 2.04782 0.00009 -0.00025 -0.00008 -0.00034 2.04748 R8 2.05057 0.00008 -0.00018 0.00061 0.00042 2.05099 R9 2.94392 0.00001 0.03113 -0.02025 0.01060 2.95452 R10 2.05056 0.00009 -0.00018 0.00061 0.00043 2.05098 R11 2.04780 0.00009 -0.00025 -0.00007 -0.00032 2.04748 R12 2.88012 -0.00688 -0.00611 -0.01276 -0.01867 2.86146 R13 2.03320 0.00006 -0.00003 0.00007 0.00004 2.03324 R14 2.48096 0.00299 0.00359 0.00751 0.01084 2.49179 R15 2.02811 -0.00004 0.00019 0.00033 0.00052 2.02863 R16 2.02898 0.00014 0.00012 0.00016 0.00028 2.02926 A1 2.02830 -0.00014 -0.00073 0.00222 0.00133 2.02963 A2 2.13431 0.00048 -0.00041 -0.00238 -0.00265 2.13167 A3 1.97670 0.00128 0.00324 0.05156 0.05501 2.03171 A4 2.11887 -0.00021 0.00140 0.00162 0.00257 2.12144 A5 1.29487 0.00178 0.00048 -0.01119 -0.00990 1.28498 A6 1.40351 -0.00110 0.00033 -0.01321 -0.01404 1.38947 A7 2.10270 -0.00055 -0.00019 -0.00615 -0.00643 2.09627 A8 2.15991 0.00025 0.00057 0.00892 0.00961 2.16951 A9 2.02026 0.00029 -0.00031 -0.00263 -0.00300 2.01725 A10 1.92709 -0.00009 0.00130 -0.00443 -0.00255 1.92454 A11 1.90709 -0.00022 0.00187 0.00021 0.00202 1.90911 A12 1.94083 0.00116 -0.00336 0.00086 -0.00353 1.93730 A13 1.87188 0.00080 0.00368 0.00329 0.00683 1.87871 A14 1.91320 -0.00103 -0.00243 -0.00021 -0.00282 1.91038 A15 1.90229 -0.00063 -0.00071 0.00041 0.00044 1.90272 A16 1.90227 -0.00063 -0.00070 0.00043 0.00046 1.90272 A17 1.91318 -0.00103 -0.00243 -0.00020 -0.00280 1.91038 A18 1.94083 0.00116 -0.00337 0.00086 -0.00353 1.93730 A19 1.87196 0.00079 0.00366 0.00324 0.00676 1.87873 A20 1.90708 -0.00022 0.00187 0.00021 0.00202 1.90910 A21 1.92706 -0.00009 0.00130 -0.00440 -0.00251 1.92454 A22 2.02027 0.00029 -0.00031 -0.00263 -0.00301 2.01726 A23 2.15991 0.00025 0.00058 0.00893 0.00962 2.16952 A24 2.10269 -0.00055 -0.00019 -0.00615 -0.00643 2.09626 A25 1.40355 -0.00110 0.00033 -0.01324 -0.01407 1.38948 A26 1.29489 0.00177 0.00048 -0.01120 -0.00991 1.28497 A27 1.97675 0.00128 0.00324 0.05156 0.05501 2.03176 A28 2.11892 -0.00022 0.00139 0.00160 0.00254 2.12147 A29 2.13434 0.00048 -0.00042 -0.00240 -0.00267 2.13167 A30 2.02822 -0.00014 -0.00072 0.00226 0.00138 2.02960 D1 -0.03285 0.00141 0.00214 0.01299 0.01518 -0.01767 D2 3.08032 0.00105 0.00506 0.01958 0.02444 3.10476 D3 -3.10925 -0.00098 -0.00207 -0.01496 -0.01658 -3.12584 D4 0.00392 -0.00135 0.00084 -0.00836 -0.00732 -0.00341 D5 -1.97940 0.00054 -0.00188 -0.03985 -0.04121 -2.02061 D6 1.13377 0.00017 0.00104 -0.03325 -0.03195 1.10182 D7 -3.03411 0.00074 0.00588 0.05976 0.06562 -2.96849 D8 -0.82351 0.00027 0.00709 0.07261 0.07979 -0.74372 D9 1.13482 0.00057 0.00603 0.06446 0.07068 1.20550 D10 1.29066 0.00044 0.00695 0.06796 0.07478 1.36545 D11 -2.78192 -0.00002 0.00816 0.08080 0.08896 -2.69297 D12 -0.82360 0.00028 0.00710 0.07265 0.07984 -0.74376 D13 -0.91990 0.00091 0.00574 0.05510 0.06059 -0.85931 D14 1.29070 0.00044 0.00695 0.06794 0.07477 1.36547 D15 -3.03416 0.00074 0.00589 0.05979 0.06565 -2.96851 D16 0.51484 -0.00026 -0.00754 -0.03844 -0.04563 0.46921 D17 2.56961 0.00053 -0.00124 -0.03691 -0.03758 2.53203 D18 -1.61294 0.00033 -0.00302 -0.03571 -0.03795 -1.65089 D19 -2.65395 -0.00062 -0.00475 -0.03219 -0.03681 -2.69076 D20 -0.59918 0.00016 0.00155 -0.03066 -0.02876 -0.62794 D21 1.50145 -0.00003 -0.00023 -0.02946 -0.02913 1.47232 D22 -2.99249 0.00045 0.00600 0.08396 0.09020 -2.90229 D23 -0.94852 0.00046 0.00863 0.08800 0.09701 -0.85151 D24 1.18725 0.00042 0.00627 0.08289 0.08961 1.27686 D25 1.15487 0.00050 0.00837 0.08912 0.09765 1.25252 D26 -3.08435 0.00051 0.01100 0.09316 0.10447 -2.97988 D27 -0.94858 0.00047 0.00864 0.08805 0.09706 -0.85151 D28 -0.88902 0.00049 0.00573 0.08503 0.09078 -0.79824 D29 1.15494 0.00050 0.00836 0.08907 0.09759 1.25254 D30 -2.99247 0.00045 0.00600 0.08396 0.09019 -2.90228 D31 1.50153 -0.00003 -0.00023 -0.02948 -0.02915 1.47238 D32 -1.61286 0.00033 -0.00302 -0.03575 -0.03799 -1.65085 D33 -0.59908 0.00016 0.00154 -0.03069 -0.02880 -0.62788 D34 2.56972 0.00052 -0.00125 -0.03696 -0.03764 2.53208 D35 -2.65393 -0.00062 -0.00474 -0.03217 -0.03679 -2.69072 D36 0.51487 -0.00026 -0.00753 -0.03844 -0.04563 0.46924 D37 1.13372 0.00017 0.00104 -0.03322 -0.03192 1.10180 D38 0.00385 -0.00134 0.00085 -0.00832 -0.00727 -0.00342 D39 3.08037 0.00105 0.00506 0.01960 0.02445 3.10482 D40 -1.97944 0.00054 -0.00188 -0.03984 -0.04121 -2.02065 D41 -3.10932 -0.00098 -0.00206 -0.01493 -0.01655 -3.12587 D42 -0.03280 0.00141 0.00214 0.01298 0.01517 -0.01763 Item Value Threshold Converged? Maximum Force 0.006880 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.223590 0.001800 NO RMS Displacement 0.063044 0.001200 NO Predicted change in Energy=-9.420254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319553 -0.705029 -1.433406 2 1 0 1.770879 -0.430991 -2.368465 3 1 0 0.655707 -1.548390 -1.454965 4 6 0 1.535541 -0.025170 -0.324413 5 1 0 2.194497 0.825343 -0.332413 6 6 0 0.890208 -0.339730 1.008796 7 1 0 0.636667 -1.391671 1.064162 8 1 0 1.593299 -0.128323 1.808124 9 6 0 -0.398742 0.518651 1.223755 10 1 0 -0.696553 0.454766 2.265473 11 1 0 -0.180563 1.557713 1.007714 12 6 0 -1.530699 0.026943 0.346399 13 1 0 -2.104041 -0.792358 0.743495 14 6 0 -1.820134 0.522765 -0.840654 15 1 0 -1.254496 1.330364 -1.265213 16 1 0 -2.611124 0.125118 -1.448388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073837 0.000000 3 H 1.073506 1.823916 0.000000 4 C 1.318606 2.097193 2.091041 0.000000 5 H 2.078401 2.429677 3.043453 1.075946 0.000000 6 C 2.506418 3.491389 2.754264 1.514215 2.203952 7 H 2.678742 3.740625 2.524070 2.145563 3.048345 8 H 3.303793 4.191305 3.680139 2.135812 2.419260 9 C 3.392703 4.302687 3.544018 2.536536 3.039837 10 H 4.369384 5.324112 4.436542 3.452549 3.904422 11 H 3.650947 4.377402 4.051174 2.687953 2.823689 12 C 3.439103 4.298908 3.241444 3.139193 3.869796 13 H 4.058020 4.982960 3.608466 3.869827 4.717199 14 C 3.422934 4.017367 3.285857 3.439083 4.057971 15 H 3.285855 3.670481 3.460073 3.241432 3.608423 16 H 4.017412 4.511957 3.670540 4.298923 4.982942 6 7 8 9 10 6 C 0.000000 7 H 1.083480 0.000000 8 H 1.085337 1.750621 0.000000 9 C 1.563463 2.178731 2.174463 0.000000 10 H 2.174459 2.574870 2.406778 1.085334 0.000000 11 H 2.178725 3.061032 2.574871 1.083479 1.750628 12 C 2.536535 2.687960 3.452552 1.514219 2.135809 13 H 3.039866 2.823736 3.904447 2.203960 2.419248 14 C 3.392686 3.650927 4.369379 2.506423 3.303799 15 H 3.544021 4.051168 4.436564 2.754297 3.680179 16 H 4.302693 4.377409 5.324122 3.491397 4.191302 11 12 13 14 15 11 H 0.000000 12 C 2.145568 0.000000 13 H 3.048346 1.075946 0.000000 14 C 2.678764 1.318600 2.078384 0.000000 15 H 2.524126 2.091049 3.043449 1.073505 0.000000 16 H 3.740641 2.097192 2.429659 1.073838 1.823900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694771 -1.165628 0.238558 2 1 0 2.243717 -1.957919 -0.234790 3 1 0 1.255093 -1.394711 1.190723 4 6 0 1.534601 0.013473 -0.329588 5 1 0 1.973676 0.213286 -1.291330 6 6 0 0.732984 1.148675 0.271723 7 1 0 0.717445 1.066157 1.351945 8 1 0 1.203207 2.094125 0.020783 9 6 0 -0.732991 1.148680 -0.271723 10 1 0 -1.203213 2.094121 -0.020760 11 1 0 -0.717443 1.066175 -1.351944 12 6 0 -1.534607 0.013467 0.329578 13 1 0 -1.973727 0.213279 1.291299 14 6 0 -1.694749 -1.165640 -0.238548 15 1 0 -1.255069 -1.394755 -1.190704 16 1 0 -2.243739 -1.957918 0.234775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9113152 2.8196039 2.0163754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5027571151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000270 0.000004 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723649. 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) = -231.689194486 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304446 0.002594237 0.002182831 2 1 0.000846724 -0.000031936 0.000543152 3 1 0.000977566 -0.000617844 0.000073671 4 6 -0.000134501 -0.004521172 0.000143246 5 1 -0.000585886 0.000770553 -0.000820184 6 6 0.000517692 0.002005940 -0.002479677 7 1 -0.000975958 0.000067414 0.000074187 8 1 -0.000530588 0.000092460 0.000162015 9 6 -0.001437139 -0.002344969 -0.001705563 10 1 0.000552308 -0.000083100 -0.000060639 11 1 0.000918328 -0.000087121 -0.000329856 12 6 0.000031668 0.004481087 -0.000608550 13 1 0.000216680 -0.000905868 -0.000860676 14 6 0.000714817 -0.002212960 0.002468580 15 1 -0.000874459 0.000653842 0.000381739 16 1 -0.000541698 0.000139436 0.000835725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521172 RMS 0.001409873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004083099 RMS 0.000881887 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.33D-03 DEPred=-9.42D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 1.3462D+00 1.3543D+00 Trust test= 1.41D+00 RLast= 4.51D-01 DXMaxT set to 1.35D+00 ITU= 1 1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.01315 0.01531 0.02270 0.02336 Eigenvalues --- 0.03078 0.03983 0.04198 0.05171 0.05207 Eigenvalues --- 0.05536 0.05714 0.05979 0.06081 0.06826 Eigenvalues --- 0.07531 0.07556 0.08617 0.09569 0.09935 Eigenvalues --- 0.11479 0.12727 0.13520 0.15714 0.15983 Eigenvalues --- 0.16004 0.21818 0.29684 0.36477 0.36483 Eigenvalues --- 0.36697 0.36698 0.36700 0.36764 0.36850 Eigenvalues --- 0.36861 0.36862 0.36977 0.40965 0.45289 Eigenvalues --- 0.48861 0.56642 RFO step: Lambda=-6.65010823D-04 EMin= 3.41713409D-03 Quartic linear search produced a step of 0.73583. Iteration 1 RMS(Cart)= 0.06294361 RMS(Int)= 0.00714747 Iteration 2 RMS(Cart)= 0.01004444 RMS(Int)= 0.00077291 Iteration 3 RMS(Cart)= 0.00002394 RMS(Int)= 0.00077277 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02926 -0.00013 0.00021 -0.00082 -0.00061 2.02865 R2 2.02863 -0.00012 0.00039 -0.00021 0.00018 2.02882 R3 2.49181 -0.00408 0.00799 -0.01798 -0.01048 2.48133 R4 6.46841 0.00184 0.14986 0.11998 0.26993 6.73834 R5 2.03324 0.00026 0.00003 0.00113 0.00116 2.03440 R6 2.86145 -0.00246 -0.01374 0.00172 -0.01149 2.84996 R7 2.04748 0.00017 -0.00025 0.00088 0.00064 2.04812 R8 2.05099 -0.00021 0.00031 -0.00066 -0.00035 2.05064 R9 2.95452 -0.00166 0.00780 0.00065 0.00804 2.96256 R10 2.05098 -0.00020 0.00031 -0.00066 -0.00035 2.05064 R11 2.04748 0.00017 -0.00024 0.00087 0.00064 2.04812 R12 2.86146 -0.00246 -0.01373 0.00171 -0.01149 2.84997 R13 2.03324 0.00026 0.00003 0.00113 0.00116 2.03440 R14 2.49179 -0.00408 0.00797 -0.01794 -0.01046 2.48134 R15 2.02863 -0.00012 0.00038 -0.00020 0.00019 2.02882 R16 2.02926 -0.00013 0.00021 -0.00082 -0.00061 2.02865 A1 2.02963 0.00006 0.00098 0.00329 0.00382 2.03345 A2 2.13167 -0.00008 -0.00195 -0.00381 -0.00493 2.12674 A3 2.03171 0.00087 0.04048 0.01772 0.05842 2.09013 A4 2.12144 0.00005 0.00189 0.00052 0.00151 2.12295 A5 1.28498 0.00075 -0.00728 -0.00176 -0.00739 1.27759 A6 1.38947 -0.00065 -0.01033 -0.01305 -0.02549 1.36397 A7 2.09627 -0.00072 -0.00473 -0.00582 -0.01078 2.08549 A8 2.16951 0.00026 0.00707 0.00523 0.01269 2.18220 A9 2.01725 0.00046 -0.00221 0.00044 -0.00196 2.01529 A10 1.92454 0.00010 -0.00187 0.00664 0.00591 1.93045 A11 1.90911 0.00013 0.00149 0.00113 0.00233 1.91144 A12 1.93730 0.00085 -0.00260 0.00334 -0.00076 1.93654 A13 1.87871 0.00035 0.00503 0.00020 0.00499 1.88370 A14 1.91038 -0.00067 -0.00207 -0.00497 -0.00751 1.90288 A15 1.90272 -0.00079 0.00032 -0.00658 -0.00497 1.89775 A16 1.90272 -0.00079 0.00034 -0.00659 -0.00497 1.89775 A17 1.91038 -0.00067 -0.00206 -0.00497 -0.00749 1.90288 A18 1.93730 0.00085 -0.00260 0.00336 -0.00074 1.93656 A19 1.87873 0.00035 0.00498 0.00023 0.00497 1.88370 A20 1.90910 0.00013 0.00149 0.00113 0.00233 1.91143 A21 1.92454 0.00010 -0.00185 0.00660 0.00590 1.93045 A22 2.01726 0.00046 -0.00221 0.00043 -0.00198 2.01528 A23 2.16952 0.00026 0.00708 0.00522 0.01269 2.18221 A24 2.09626 -0.00072 -0.00473 -0.00580 -0.01077 2.08549 A25 1.38948 -0.00066 -0.01035 -0.01306 -0.02552 1.36396 A26 1.28497 0.00075 -0.00729 -0.00177 -0.00740 1.27757 A27 2.03176 0.00087 0.04048 0.01772 0.05841 2.09017 A28 2.12147 0.00004 0.00187 0.00052 0.00149 2.12296 A29 2.13167 -0.00008 -0.00196 -0.00380 -0.00494 2.12673 A30 2.02960 0.00006 0.00102 0.00328 0.00385 2.03345 D1 -0.01767 0.00062 0.01117 0.01379 0.02511 0.00745 D2 3.10476 0.00008 0.01799 0.00383 0.02158 3.12634 D3 -3.12584 -0.00044 -0.01220 0.01376 0.00244 -3.12340 D4 -0.00341 -0.00098 -0.00539 0.00380 -0.00110 -0.00450 D5 -2.02061 -0.00001 -0.03033 0.00106 -0.02824 -2.04885 D6 1.10182 -0.00055 -0.02351 -0.00890 -0.03178 1.07004 D7 -2.96849 0.00019 0.04828 0.02017 0.06843 -2.90006 D8 -0.74372 0.00023 0.05871 0.02824 0.08728 -0.65643 D9 1.20550 0.00051 0.05201 0.02908 0.08188 1.28737 D10 1.36545 -0.00009 0.05503 0.01931 0.07386 1.43930 D11 -2.69297 -0.00005 0.06546 0.02739 0.09271 -2.60026 D12 -0.74376 0.00023 0.05875 0.02823 0.08730 -0.65645 D13 -0.85931 -0.00013 0.04459 0.01125 0.05500 -0.80430 D14 1.36547 -0.00009 0.05501 0.01933 0.07386 1.43932 D15 -2.96851 0.00019 0.04831 0.02017 0.06845 -2.90005 D16 0.46921 -0.00034 -0.03358 -0.01779 -0.05065 0.41856 D17 2.53203 0.00023 -0.02765 -0.01290 -0.03951 2.49252 D18 -1.65089 -0.00013 -0.02792 -0.01824 -0.04465 -1.69554 D19 -2.69076 -0.00087 -0.02709 -0.02741 -0.05415 -2.74492 D20 -0.62794 -0.00030 -0.02116 -0.02252 -0.04302 -0.67096 D21 1.47232 -0.00066 -0.02143 -0.02786 -0.04816 1.42416 D22 -2.90229 0.00022 0.06637 0.02334 0.09023 -2.81206 D23 -0.85151 -0.00021 0.07138 0.01696 0.08912 -0.76239 D24 1.27686 0.00003 0.06594 0.02412 0.09101 1.36787 D25 1.25252 -0.00002 0.07186 0.01615 0.08834 1.34086 D26 -2.97988 -0.00044 0.07687 0.00977 0.08723 -2.89266 D27 -0.85151 -0.00021 0.07142 0.01693 0.08912 -0.76239 D28 -0.79824 0.00040 0.06680 0.02255 0.08943 -0.70881 D29 1.25254 -0.00002 0.07181 0.01618 0.08832 1.34086 D30 -2.90228 0.00022 0.06637 0.02333 0.09022 -2.81206 D31 1.47238 -0.00066 -0.02145 -0.02788 -0.04819 1.42419 D32 -1.65085 -0.00013 -0.02795 -0.01825 -0.04469 -1.69554 D33 -0.62788 -0.00030 -0.02119 -0.02253 -0.04306 -0.67094 D34 2.53208 0.00023 -0.02770 -0.01290 -0.03956 2.49252 D35 -2.69072 -0.00087 -0.02707 -0.02744 -0.05416 -2.74488 D36 0.46924 -0.00034 -0.03358 -0.01781 -0.05066 0.41857 D37 1.10180 -0.00055 -0.02349 -0.00891 -0.03177 1.07003 D38 -0.00342 -0.00098 -0.00535 0.00380 -0.00106 -0.00448 D39 3.10482 0.00007 0.01799 0.00380 0.02155 3.12637 D40 -2.02065 -0.00001 -0.03032 0.00106 -0.02824 -2.04889 D41 -3.12587 -0.00044 -0.01218 0.01377 0.00247 -3.12340 D42 -0.01763 0.00061 0.01116 0.01377 0.02509 0.00746 Item Value Threshold Converged? Maximum Force 0.004083 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.262035 0.001800 NO RMS Displacement 0.068674 0.001200 NO Predicted change in Energy=-5.393823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399882 -0.695254 -1.438333 2 1 0 1.909542 -0.409966 -2.339049 3 1 0 0.740596 -1.539734 -1.507754 4 6 0 1.563505 -0.039967 -0.312298 5 1 0 2.220534 0.812438 -0.285841 6 6 0 0.871281 -0.365782 0.987374 7 1 0 0.566757 -1.405750 1.007107 8 1 0 1.555624 -0.202375 1.813524 9 6 0 -0.391360 0.540486 1.192690 10 1 0 -0.662565 0.527486 2.243324 11 1 0 -0.141365 1.560605 0.925261 12 6 0 -1.551531 0.044329 0.366667 13 1 0 -2.108657 -0.771680 0.794126 14 6 0 -1.894834 0.515065 -0.810064 15 1 0 -1.353332 1.316642 -1.275762 16 1 0 -2.724079 0.113459 -1.360971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.073603 1.825886 0.000000 4 C 1.313061 2.089106 2.087006 0.000000 5 H 2.067569 2.409700 3.035786 1.076560 0.000000 6 C 2.504401 3.484972 2.760598 1.508136 2.197671 7 H 2.679380 3.740510 2.524420 2.144690 3.054021 8 H 3.292683 4.172795 3.672014 2.132031 2.424723 9 C 3.414364 4.320959 3.591801 2.534445 3.013635 10 H 4.393561 5.337855 4.506976 3.436363 3.845793 11 H 3.612606 4.329560 4.038504 2.645745 2.757732 12 C 3.537775 4.416595 3.358058 3.189287 3.904386 13 H 4.159275 5.108184 3.742566 3.904402 4.734728 14 C 3.565774 4.203184 3.413862 3.537788 4.159265 15 H 3.413846 3.841628 3.549259 3.358064 3.742550 16 H 4.203220 4.764562 3.841687 4.416631 5.108196 6 7 8 9 10 6 C 0.000000 7 H 1.083816 0.000000 8 H 1.085151 1.753932 0.000000 9 C 1.567717 2.177214 2.174402 0.000000 10 H 2.174401 2.603241 2.374402 1.085151 0.000000 11 H 2.177217 3.050802 2.603244 1.083816 1.753931 12 C 2.534459 2.645758 3.436375 1.508139 2.132028 13 H 3.013657 2.757761 3.845808 2.197668 2.424704 14 C 3.414391 3.612626 4.393586 2.504417 3.292692 15 H 3.591829 4.038520 4.507009 2.760627 3.672042 16 H 4.320996 4.329594 5.337886 3.484984 4.172793 11 12 13 14 15 11 H 0.000000 12 C 2.144688 0.000000 13 H 3.054012 1.076560 0.000000 14 C 2.679395 1.313067 2.067573 0.000000 15 H 2.524457 2.087016 3.035794 1.073604 0.000000 16 H 3.740521 2.089110 2.409701 1.073514 1.825885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769901 -1.153087 0.214683 2 1 0 2.366152 -1.898570 -0.276409 3 1 0 1.342607 -1.427869 1.160483 4 6 0 1.562796 0.029467 -0.317110 5 1 0 1.994421 0.262553 -1.275417 6 6 0 0.724466 1.121100 0.299344 7 1 0 0.662769 0.993900 1.373900 8 1 0 1.182762 2.084894 0.102831 9 6 0 -0.724433 1.121107 -0.299346 10 1 0 -1.182716 2.084908 -0.102835 11 1 0 -0.662742 0.993904 -1.373902 12 6 0 -1.562795 0.029493 0.317105 13 1 0 -1.994439 0.262610 1.275396 14 6 0 -1.769929 -1.153068 -0.214675 15 1 0 -1.342624 -1.427890 -1.160460 16 1 0 -2.366230 -1.898515 0.276411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0539567 2.6785114 1.9633419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7880925940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000038 0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723424. 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) = -231.689780929 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604872 -0.002492146 -0.002896541 2 1 -0.000352537 0.000204747 -0.000208927 3 1 0.000755954 -0.000709363 -0.000237911 4 6 0.001793223 0.001203017 0.003152135 5 1 -0.000287837 0.000490334 0.000189839 6 6 -0.003098555 0.002264876 0.000300757 7 1 0.000266289 0.000039660 0.000146349 8 1 0.000061390 -0.000353907 -0.000175753 9 6 0.003013558 -0.002293945 -0.000679948 10 1 -0.000141045 0.000325077 -0.000185579 11 1 -0.000178518 -0.000008162 0.000248372 12 6 -0.000274152 -0.000647533 0.003750316 13 1 0.000356755 -0.000465087 0.000123579 14 6 -0.000740993 0.001999475 -0.003219153 15 1 -0.000809305 0.000689506 -0.000004271 16 1 0.000240644 -0.000246549 -0.000303262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750316 RMS 0.001388717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958974 RMS 0.000723240 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -5.86D-04 DEPred=-5.39D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 2.2640D+00 1.4708D+00 Trust test= 1.09D+00 RLast= 4.90D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00282 0.01303 0.01514 0.02171 0.02336 Eigenvalues --- 0.03025 0.03877 0.03896 0.05012 0.05129 Eigenvalues --- 0.05422 0.05542 0.05985 0.06196 0.07127 Eigenvalues --- 0.07329 0.07794 0.08604 0.09554 0.10088 Eigenvalues --- 0.11716 0.12759 0.13542 0.15427 0.16001 Eigenvalues --- 0.16088 0.21781 0.30217 0.36459 0.36483 Eigenvalues --- 0.36697 0.36698 0.36701 0.36758 0.36858 Eigenvalues --- 0.36861 0.36863 0.37070 0.40567 0.45519 Eigenvalues --- 0.48861 0.65136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.00187900D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03474 -0.03474 Iteration 1 RMS(Cart)= 0.01464356 RMS(Int)= 0.00006503 Iteration 2 RMS(Cart)= 0.00007173 RMS(Int)= 0.00003900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00006 -0.00002 0.00006 0.00004 2.02869 R2 2.02882 0.00011 0.00001 0.00036 0.00037 2.02918 R3 2.48133 0.00396 -0.00036 0.00687 0.00649 2.48781 R4 6.73834 0.00100 0.00938 0.05714 0.06652 6.80485 R5 2.03440 0.00022 0.00004 0.00083 0.00087 2.03527 R6 2.84996 0.00009 -0.00040 -0.00055 -0.00092 2.84904 R7 2.04812 -0.00011 0.00002 0.00000 0.00002 2.04813 R8 2.05064 -0.00015 -0.00001 -0.00025 -0.00026 2.05037 R9 2.96256 -0.00271 0.00028 -0.01210 -0.01184 2.95072 R10 2.05064 -0.00015 -0.00001 -0.00025 -0.00026 2.05038 R11 2.04812 -0.00011 0.00002 0.00000 0.00002 2.04814 R12 2.84997 0.00009 -0.00040 -0.00055 -0.00093 2.84905 R13 2.03440 0.00022 0.00004 0.00083 0.00087 2.03527 R14 2.48134 0.00395 -0.00036 0.00686 0.00647 2.48781 R15 2.02882 0.00011 0.00001 0.00036 0.00036 2.02918 R16 2.02865 0.00006 -0.00002 0.00006 0.00004 2.02869 A1 2.03345 -0.00035 0.00013 -0.00024 -0.00018 2.03327 A2 2.12674 -0.00001 -0.00017 -0.00115 -0.00127 2.12547 A3 2.09013 -0.00036 0.00203 0.00649 0.00851 2.09864 A4 2.12295 0.00036 0.00005 0.00146 0.00150 2.12445 A5 1.27759 0.00096 -0.00026 0.00757 0.00737 1.28496 A6 1.36397 -0.00030 -0.00089 -0.00604 -0.00700 1.35698 A7 2.08549 0.00040 -0.00037 0.00082 0.00040 2.08590 A8 2.18220 -0.00016 0.00044 0.00057 0.00105 2.18325 A9 2.01529 -0.00024 -0.00007 -0.00157 -0.00168 2.01361 A10 1.93045 -0.00015 0.00021 -0.00115 -0.00089 1.92956 A11 1.91144 -0.00019 0.00008 -0.00358 -0.00353 1.90791 A12 1.93654 0.00033 -0.00003 0.00338 0.00329 1.93984 A13 1.88370 -0.00014 0.00017 -0.00377 -0.00361 1.88009 A14 1.90288 0.00009 -0.00026 0.00202 0.00173 1.90461 A15 1.89775 0.00005 -0.00017 0.00300 0.00288 1.90064 A16 1.89775 0.00005 -0.00017 0.00300 0.00289 1.90064 A17 1.90288 0.00009 -0.00026 0.00202 0.00173 1.90462 A18 1.93656 0.00033 -0.00003 0.00337 0.00329 1.93984 A19 1.88370 -0.00014 0.00017 -0.00378 -0.00363 1.88008 A20 1.91143 -0.00019 0.00008 -0.00358 -0.00353 1.90790 A21 1.93045 -0.00015 0.00020 -0.00114 -0.00088 1.92956 A22 2.01528 -0.00024 -0.00007 -0.00157 -0.00168 2.01361 A23 2.18221 -0.00017 0.00044 0.00057 0.00105 2.18326 A24 2.08549 0.00040 -0.00037 0.00082 0.00040 2.08589 A25 1.36396 -0.00030 -0.00089 -0.00603 -0.00699 1.35697 A26 1.27757 0.00096 -0.00026 0.00756 0.00736 1.28494 A27 2.09017 -0.00036 0.00203 0.00647 0.00849 2.09867 A28 2.12296 0.00036 0.00005 0.00144 0.00148 2.12444 A29 2.12673 -0.00001 -0.00017 -0.00115 -0.00127 2.12546 A30 2.03345 -0.00035 0.00013 -0.00022 -0.00017 2.03328 D1 0.00745 -0.00008 0.00087 0.00765 0.00854 0.01598 D2 3.12634 -0.00036 0.00075 -0.00252 -0.00177 3.12457 D3 -3.12340 -0.00027 0.00008 -0.00048 -0.00034 -3.12374 D4 -0.00450 -0.00056 -0.00004 -0.01064 -0.01065 -0.01515 D5 -2.04885 0.00053 -0.00098 0.00366 0.00273 -2.04612 D6 1.07004 0.00024 -0.00110 -0.00650 -0.00758 1.06246 D7 -2.90006 -0.00006 0.00238 0.00991 0.01230 -2.88776 D8 -0.65643 0.00004 0.00303 0.01107 0.01412 -0.64232 D9 1.28737 0.00015 0.00284 0.01392 0.01684 1.30421 D10 1.43930 -0.00016 0.00257 0.00709 0.00960 1.44890 D11 -2.60026 -0.00006 0.00322 0.00825 0.01142 -2.58884 D12 -0.65645 0.00004 0.00303 0.01109 0.01414 -0.64231 D13 -0.80430 -0.00026 0.00191 0.00590 0.00776 -0.79654 D14 1.43932 -0.00016 0.00257 0.00707 0.00958 1.44891 D15 -2.90005 -0.00006 0.00238 0.00991 0.01230 -2.88775 D16 0.41856 0.00025 -0.00176 -0.00259 -0.00432 0.41424 D17 2.49252 -0.00013 -0.00137 -0.01017 -0.01149 2.48103 D18 -1.69554 0.00001 -0.00155 -0.00663 -0.00812 -1.70367 D19 -2.74492 -0.00002 -0.00188 -0.01236 -0.01422 -2.75914 D20 -0.67096 -0.00040 -0.00149 -0.01994 -0.02140 -0.69236 D21 1.42416 -0.00026 -0.00167 -0.01641 -0.01803 1.40614 D22 -2.81206 0.00004 0.00313 0.01585 0.01902 -2.79304 D23 -0.76239 -0.00005 0.00310 0.01415 0.01729 -0.74510 D24 1.36787 0.00005 0.00316 0.01626 0.01948 1.38736 D25 1.34086 -0.00005 0.00307 0.01376 0.01684 1.35770 D26 -2.89266 -0.00013 0.00303 0.01206 0.01511 -2.87755 D27 -0.76239 -0.00004 0.00310 0.01416 0.01730 -0.74509 D28 -0.70881 0.00004 0.00311 0.01544 0.01856 -0.69025 D29 1.34086 -0.00005 0.00307 0.01374 0.01683 1.35769 D30 -2.81206 0.00004 0.00313 0.01585 0.01902 -2.79304 D31 1.42419 -0.00026 -0.00167 -0.01641 -0.01803 1.40615 D32 -1.69554 0.00001 -0.00155 -0.00664 -0.00813 -1.70367 D33 -0.67094 -0.00040 -0.00150 -0.01995 -0.02141 -0.69234 D34 2.49252 -0.00013 -0.00137 -0.01018 -0.01150 2.48102 D35 -2.74488 -0.00002 -0.00188 -0.01237 -0.01423 -2.75911 D36 0.41857 0.00025 -0.00176 -0.00259 -0.00432 0.41425 D37 1.07003 0.00024 -0.00110 -0.00649 -0.00757 1.06246 D38 -0.00448 -0.00056 -0.00004 -0.01064 -0.01064 -0.01513 D39 3.12637 -0.00036 0.00075 -0.00252 -0.00178 3.12459 D40 -2.04889 0.00053 -0.00098 0.00367 0.00274 -2.04615 D41 -3.12340 -0.00027 0.00009 -0.00047 -0.00034 -3.12374 D42 0.00746 -0.00008 0.00087 0.00764 0.00853 0.01599 Item Value Threshold Converged? Maximum Force 0.003959 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.051458 0.001800 NO RMS Displacement 0.014643 0.001200 NO Predicted change in Energy=-1.017476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417539 -0.697982 -1.440353 2 1 0 1.936773 -0.410165 -2.334803 3 1 0 0.765126 -1.547371 -1.517390 4 6 0 1.570595 -0.043102 -0.308601 5 1 0 2.221625 0.814242 -0.275571 6 6 0 0.864794 -0.368444 0.983296 7 1 0 0.554482 -1.406815 0.996369 8 1 0 1.547330 -0.217249 1.813075 9 6 0 -0.387265 0.542285 1.185926 10 1 0 -0.655725 0.541847 2.237203 11 1 0 -0.134739 1.559624 0.910365 12 6 0 -1.556532 0.048221 0.372463 13 1 0 -2.105297 -0.771875 0.804051 14 6 0 -1.911801 0.518041 -0.804910 15 1 0 -1.379877 1.323544 -1.275291 16 1 0 -2.747029 0.115199 -1.345828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073537 0.000000 3 H 1.073797 1.825967 0.000000 4 C 1.316494 2.091486 2.091118 0.000000 5 H 2.071253 2.412622 3.039854 1.077019 0.000000 6 C 2.507628 3.487213 2.766447 1.507648 2.196471 7 H 2.680472 3.741757 2.526482 2.143629 3.054553 8 H 3.291314 4.170584 3.670567 2.128939 2.425096 9 C 3.419492 4.324794 3.605910 2.531701 3.002706 10 H 4.400002 5.341405 4.525551 3.432169 3.829801 11 H 3.610017 4.324620 4.044399 2.638706 2.741257 12 C 3.562053 4.443262 3.392278 3.201736 3.909118 13 H 4.177701 5.130455 3.772242 3.909129 4.733245 14 C 3.600973 4.244250 3.455357 3.562062 4.177696 15 H 3.455336 3.889534 3.591908 3.392270 3.772220 16 H 4.244270 4.815815 3.889576 4.443284 5.130461 6 7 8 9 10 6 C 0.000000 7 H 1.083825 0.000000 8 H 1.085012 1.751520 0.000000 9 C 1.561454 2.172973 2.170914 0.000000 10 H 2.170919 2.607978 2.368452 1.085013 0.000000 11 H 2.172977 3.046667 2.607973 1.083827 1.751512 12 C 2.531708 2.638706 3.432171 1.507650 2.128937 13 H 3.002720 2.741270 3.829808 2.196470 2.425087 14 C 3.419505 3.610018 4.400010 2.507633 3.291313 15 H 3.605910 4.044384 4.525549 2.766448 3.670567 16 H 4.324811 4.324626 5.341415 3.487215 4.170574 11 12 13 14 15 11 H 0.000000 12 C 2.143635 0.000000 13 H 3.054553 1.077019 0.000000 14 C 2.680487 1.316493 2.071251 0.000000 15 H 2.526498 2.091112 3.039849 1.073795 0.000000 16 H 3.741768 2.091480 2.412612 1.073536 1.825973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787993 -1.151671 0.211681 2 1 0 2.391121 -1.888798 -0.283659 3 1 0 1.370794 -1.432786 1.160342 4 6 0 1.569242 0.034152 -0.316643 5 1 0 1.991789 0.272744 -1.278151 6 6 0 0.719950 1.115335 0.302023 7 1 0 0.654735 0.980531 1.375453 8 1 0 1.178366 2.081326 0.117724 9 6 0 -0.719935 1.115338 -0.302021 10 1 0 -1.178354 2.081329 -0.117724 11 1 0 -0.654725 0.980546 -1.375454 12 6 0 -1.569239 0.034158 0.316641 13 1 0 -1.991801 0.272762 1.278140 14 6 0 -1.788006 -1.151663 -0.211680 15 1 0 -1.370789 -1.432785 -1.160330 16 1 0 -2.391161 -1.888768 0.283656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0773421 2.6470819 1.9504369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5206460365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000359 -0.000003 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723424. 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) = -231.689905122 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661673 -0.000649669 0.001140098 2 1 -0.000471520 0.000309160 -0.000202591 3 1 0.000557580 -0.000345030 -0.000029189 4 6 0.000181718 -0.000065963 -0.001411023 5 1 -0.000215849 -0.000004378 -0.000009781 6 6 -0.000787967 -0.000059252 0.000368856 7 1 0.000169058 -0.000077441 0.000045280 8 1 0.000028629 -0.000076831 0.000148870 9 6 0.000866349 0.000090185 -0.000006771 10 1 0.000034028 0.000098139 0.000133191 11 1 -0.000137172 0.000087726 0.000098055 12 6 -0.000756240 -0.000143163 -0.001195389 13 1 0.000191996 -0.000004484 -0.000099551 14 6 -0.000145776 0.000836659 0.001199696 15 1 -0.000530797 0.000355983 0.000152911 16 1 0.000354290 -0.000351640 -0.000332663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411023 RMS 0.000493589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806560 RMS 0.000263025 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.24D-04 DEPred=-1.02D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.4736D+00 3.3178D-01 Trust test= 1.22D+00 RLast= 1.11D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00268 0.01203 0.01498 0.01989 0.02336 Eigenvalues --- 0.03017 0.03487 0.03853 0.04993 0.05112 Eigenvalues --- 0.05397 0.05586 0.05989 0.06000 0.07155 Eigenvalues --- 0.07264 0.07894 0.08575 0.09595 0.10118 Eigenvalues --- 0.10659 0.12786 0.13900 0.15361 0.16002 Eigenvalues --- 0.16059 0.21775 0.30436 0.36483 0.36541 Eigenvalues --- 0.36697 0.36698 0.36701 0.36812 0.36861 Eigenvalues --- 0.36861 0.36877 0.37240 0.42722 0.45578 Eigenvalues --- 0.48861 0.73752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.23829136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26633 -0.17526 -0.09107 Iteration 1 RMS(Cart)= 0.01445332 RMS(Int)= 0.00008350 Iteration 2 RMS(Cart)= 0.00007143 RMS(Int)= 0.00006871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 0.00002 -0.00004 0.00013 0.00008 2.02877 R2 2.02918 -0.00006 0.00011 -0.00011 0.00000 2.02919 R3 2.48781 -0.00081 0.00077 -0.00098 -0.00024 2.48757 R4 6.80485 0.00070 0.04230 0.03965 0.08193 6.88679 R5 2.03527 -0.00013 0.00034 -0.00026 0.00008 2.03535 R6 2.84904 0.00041 -0.00129 0.00277 0.00152 2.85056 R7 2.04813 0.00003 0.00006 0.00014 0.00020 2.04834 R8 2.05037 0.00012 -0.00010 0.00037 0.00027 2.05064 R9 2.95072 -0.00011 -0.00242 -0.00176 -0.00419 2.94653 R10 2.05038 0.00012 -0.00010 0.00037 0.00027 2.05064 R11 2.04814 0.00003 0.00006 0.00014 0.00020 2.04834 R12 2.84905 0.00041 -0.00129 0.00276 0.00152 2.85056 R13 2.03527 -0.00013 0.00034 -0.00026 0.00008 2.03535 R14 2.48781 -0.00080 0.00077 -0.00098 -0.00024 2.48757 R15 2.02918 -0.00006 0.00011 -0.00011 0.00000 2.02918 R16 2.02869 0.00002 -0.00004 0.00013 0.00008 2.02877 A1 2.03327 -0.00019 0.00030 -0.00017 0.00001 2.03328 A2 2.12547 -0.00010 -0.00079 0.00012 -0.00057 2.12490 A3 2.09864 -0.00038 0.00759 -0.00467 0.00291 2.10155 A4 2.12445 0.00029 0.00054 0.00004 0.00056 2.12501 A5 1.28496 0.00060 0.00129 0.01098 0.01238 1.29734 A6 1.35698 -0.00020 -0.00419 -0.00857 -0.01292 1.34406 A7 2.08590 0.00004 -0.00087 0.00119 0.00026 2.08616 A8 2.18325 0.00001 0.00144 -0.00038 0.00113 2.18438 A9 2.01361 -0.00005 -0.00063 -0.00082 -0.00149 2.01212 A10 1.92956 -0.00021 0.00030 -0.00208 -0.00169 1.92787 A11 1.90791 0.00020 -0.00073 -0.00005 -0.00081 1.90709 A12 1.93984 -0.00002 0.00081 0.00263 0.00334 1.94318 A13 1.88009 -0.00008 -0.00051 -0.00078 -0.00131 1.87878 A14 1.90461 0.00033 -0.00022 0.00187 0.00161 1.90622 A15 1.90064 -0.00022 0.00032 -0.00170 -0.00129 1.89935 A16 1.90064 -0.00022 0.00032 -0.00171 -0.00129 1.89935 A17 1.90462 0.00033 -0.00022 0.00187 0.00161 1.90623 A18 1.93984 -0.00002 0.00081 0.00263 0.00333 1.94318 A19 1.88008 -0.00008 -0.00051 -0.00078 -0.00131 1.87877 A20 1.90790 0.00020 -0.00073 -0.00005 -0.00081 1.90709 A21 1.92956 -0.00021 0.00030 -0.00208 -0.00169 1.92788 A22 2.01361 -0.00005 -0.00063 -0.00082 -0.00149 2.01212 A23 2.18326 0.00001 0.00143 -0.00039 0.00113 2.18438 A24 2.08589 0.00004 -0.00087 0.00119 0.00027 2.08616 A25 1.35697 -0.00020 -0.00419 -0.00856 -0.01292 1.34405 A26 1.28494 0.00061 0.00129 0.01098 0.01238 1.29732 A27 2.09867 -0.00038 0.00758 -0.00468 0.00289 2.10156 A28 2.12444 0.00029 0.00053 0.00004 0.00056 2.12500 A29 2.12546 -0.00010 -0.00079 0.00012 -0.00057 2.12489 A30 2.03328 -0.00019 0.00031 -0.00017 0.00001 2.03329 D1 0.01598 -0.00033 0.00456 -0.00224 0.00234 0.01833 D2 3.12457 -0.00037 0.00149 -0.00261 -0.00113 3.12344 D3 -3.12374 -0.00021 0.00013 0.00093 0.00116 -3.12258 D4 -0.01515 -0.00025 -0.00294 0.00056 -0.00231 -0.01746 D5 -2.04612 0.00024 -0.00185 0.00828 0.00648 -2.03965 D6 1.06246 0.00021 -0.00491 0.00791 0.00301 1.06547 D7 -2.88776 -0.00014 0.00951 -0.00695 0.00259 -2.88517 D8 -0.64232 0.00000 0.01171 -0.00783 0.00390 -0.63841 D9 1.30421 0.00012 0.01194 -0.00201 0.01008 1.31429 D10 1.44890 -0.00026 0.00928 -0.01277 -0.00358 1.44532 D11 -2.58884 -0.00012 0.01148 -0.01364 -0.00226 -2.59110 D12 -0.64231 0.00000 0.01172 -0.00783 0.00391 -0.63840 D13 -0.79654 -0.00040 0.00708 -0.01190 -0.00491 -0.80145 D14 1.44891 -0.00026 0.00928 -0.01277 -0.00359 1.44532 D15 -2.88775 -0.00014 0.00951 -0.00696 0.00258 -2.88517 D16 0.41424 -0.00005 -0.00576 -0.00538 -0.01108 0.40316 D17 2.48103 -0.00015 -0.00666 -0.00762 -0.01420 2.46683 D18 -1.70367 -0.00031 -0.00623 -0.00812 -0.01423 -1.71790 D19 -2.75914 -0.00009 -0.00872 -0.00571 -0.01440 -2.77354 D20 -0.69236 -0.00019 -0.00962 -0.00795 -0.01751 -0.70986 D21 1.40614 -0.00035 -0.00919 -0.00844 -0.01754 1.38859 D22 -2.79304 -0.00011 0.01328 -0.00492 0.00842 -2.78462 D23 -0.74510 -0.00015 0.01272 -0.00577 0.00702 -0.73808 D24 1.38736 -0.00021 0.01348 -0.00540 0.00818 1.39554 D25 1.35770 -0.00006 0.01253 -0.00530 0.00726 1.36496 D26 -2.87755 -0.00010 0.01197 -0.00614 0.00586 -2.87169 D27 -0.74509 -0.00015 0.01272 -0.00577 0.00702 -0.73807 D28 -0.69025 -0.00002 0.01309 -0.00445 0.00865 -0.68160 D29 1.35769 -0.00006 0.01253 -0.00529 0.00726 1.36494 D30 -2.79304 -0.00011 0.01328 -0.00492 0.00841 -2.78462 D31 1.40615 -0.00035 -0.00919 -0.00845 -0.01755 1.38860 D32 -1.70367 -0.00031 -0.00624 -0.00811 -0.01423 -1.71790 D33 -0.69234 -0.00019 -0.00962 -0.00795 -0.01752 -0.70986 D34 2.48102 -0.00015 -0.00667 -0.00762 -0.01420 2.46682 D35 -2.75911 -0.00009 -0.00872 -0.00572 -0.01441 -2.77352 D36 0.41425 -0.00005 -0.00577 -0.00539 -0.01109 0.40316 D37 1.06246 0.00021 -0.00491 0.00791 0.00301 1.06547 D38 -0.01513 -0.00025 -0.00293 0.00056 -0.00231 -0.01744 D39 3.12459 -0.00037 0.00149 -0.00262 -0.00114 3.12345 D40 -2.04615 0.00024 -0.00184 0.00829 0.00649 -2.03966 D41 -3.12374 -0.00022 0.00014 0.00094 0.00117 -3.12257 D42 0.01599 -0.00033 0.00456 -0.00224 0.00234 0.01832 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.055672 0.001800 NO RMS Displacement 0.014463 0.001200 NO Predicted change in Energy=-6.284462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437637 -0.707570 -1.439540 2 1 0 1.961662 -0.418828 -2.330943 3 1 0 0.794586 -1.563946 -1.517956 4 6 0 1.575644 -0.045980 -0.309907 5 1 0 2.216829 0.818774 -0.276119 6 6 0 0.861867 -0.369597 0.978978 7 1 0 0.550490 -1.407791 0.989284 8 1 0 1.541773 -0.221802 1.811709 9 6 0 -0.386453 0.542673 1.180663 10 1 0 -0.651401 0.545957 2.232971 11 1 0 -0.134107 1.559379 0.902199 12 6 0 -1.561761 0.051034 0.372968 13 1 0 -2.101016 -0.776604 0.802246 14 6 0 -1.930033 0.528310 -0.797244 15 1 0 -1.407418 1.340822 -1.266006 16 1 0 -2.768299 0.125169 -1.333304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073580 0.000000 3 H 1.073799 1.826009 0.000000 4 C 1.316366 2.091080 2.091329 0.000000 5 H 2.071331 2.412274 3.040113 1.077060 0.000000 6 C 2.508978 3.488202 2.768697 1.508453 2.196227 7 H 2.678904 3.740771 2.523930 2.143214 3.055409 8 H 3.288988 4.168536 3.666921 2.129158 2.428482 9 C 3.428685 4.332379 3.621498 2.533404 2.995917 10 H 4.407124 5.346795 4.540047 3.431668 3.820563 11 H 3.618450 4.331139 4.058915 2.640005 2.732001 12 C 3.585674 4.466142 3.425804 3.212326 3.910049 13 H 4.189563 5.142979 3.793120 3.910054 4.727778 14 C 3.644330 4.288892 3.510059 3.585677 4.189558 15 H 3.510037 3.947298 3.653763 3.425785 3.793096 16 H 4.288897 4.864540 3.947323 4.466147 5.142978 6 7 8 9 10 6 C 0.000000 7 H 1.083933 0.000000 8 H 1.085153 1.750884 0.000000 9 C 1.559235 2.172279 2.168109 0.000000 10 H 2.168113 2.609297 2.361552 1.085154 0.000000 11 H 2.172282 3.046368 2.609289 1.083934 1.750877 12 C 2.533407 2.640004 3.431667 1.508453 2.129158 13 H 2.995924 2.732007 3.820567 2.196228 2.428482 14 C 3.428689 3.618448 4.407124 2.508977 3.288984 15 H 3.621483 4.058893 4.540028 2.768683 3.666908 16 H 4.332383 4.331136 5.346795 3.488199 4.168529 11 12 13 14 15 11 H 0.000000 12 C 2.143219 0.000000 13 H 3.055411 1.077060 0.000000 14 C 2.678910 1.316364 2.071329 0.000000 15 H 2.523926 2.091319 3.040106 1.073798 0.000000 16 H 3.740775 2.091074 2.412268 1.073579 1.826017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809904 -1.147101 0.211020 2 1 0 2.415176 -1.880159 -0.287823 3 1 0 1.406634 -1.428099 1.165722 4 6 0 1.573916 0.033958 -0.320232 5 1 0 1.982054 0.271758 -1.288185 6 6 0 0.719236 1.110630 0.300840 7 1 0 0.657038 0.972915 1.374188 8 1 0 1.174738 2.078667 0.119239 9 6 0 -0.719235 1.110628 -0.300837 10 1 0 -1.174742 2.078665 -0.119242 11 1 0 -0.657037 0.972923 -1.374188 12 6 0 -1.573916 0.033955 0.320232 13 1 0 -1.982061 0.271757 1.288182 14 6 0 -1.809906 -1.147100 -0.211022 15 1 0 -1.406616 -1.428092 -1.165717 16 1 0 -2.415184 -1.880153 0.287820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1051465 2.6105605 1.9361388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2341930065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001182 -0.000002 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723424. 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) = -231.690004358 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703544 -0.000667999 0.001125190 2 1 -0.000507655 0.000247645 -0.000197093 3 1 0.000464131 -0.000335717 -0.000002657 4 6 -0.000550503 0.000482294 -0.001017077 5 1 -0.000075776 -0.000107893 -0.000047338 6 6 0.000182770 -0.000868711 0.000032816 7 1 0.000044395 -0.000044713 0.000088736 8 1 0.000124674 -0.000076058 0.000042593 9 6 -0.000181681 0.000870724 -0.000025090 10 1 -0.000097662 0.000084512 0.000078189 11 1 -0.000004985 0.000058089 0.000090034 12 6 0.000091755 -0.000649668 -0.001064481 13 1 0.000045580 0.000096815 -0.000090249 14 6 -0.000190369 0.000853659 0.001199627 15 1 -0.000435082 0.000347793 0.000138818 16 1 0.000386865 -0.000290771 -0.000352017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199627 RMS 0.000470110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698454 RMS 0.000242798 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -9.92D-05 DEPred=-6.28D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4736D+00 3.1453D-01 Trust test= 1.58D+00 RLast= 1.05D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00233 0.00598 0.01464 0.01970 0.02337 Eigenvalues --- 0.03016 0.03077 0.03832 0.04896 0.05106 Eigenvalues --- 0.05401 0.05545 0.05935 0.06036 0.07171 Eigenvalues --- 0.07299 0.08470 0.08677 0.09626 0.10033 Eigenvalues --- 0.10161 0.12811 0.13761 0.15311 0.16001 Eigenvalues --- 0.16195 0.21775 0.33661 0.36483 0.36542 Eigenvalues --- 0.36698 0.36698 0.36710 0.36812 0.36861 Eigenvalues --- 0.36861 0.36881 0.37883 0.42749 0.45623 Eigenvalues --- 0.48861 0.76535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.94379473D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.48438 -2.49563 -0.06844 0.07969 Iteration 1 RMS(Cart)= 0.04114253 RMS(Int)= 0.00284057 Iteration 2 RMS(Cart)= 0.00402914 RMS(Int)= 0.00030133 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00030132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02877 -0.00002 0.00025 -0.00020 0.00005 2.02882 R2 2.02919 -0.00001 -0.00001 0.00033 0.00032 2.02951 R3 2.48757 -0.00070 0.00016 0.00071 0.00114 2.48871 R4 6.88679 0.00035 0.18130 0.04614 0.22732 7.11411 R5 2.03535 -0.00013 0.00009 0.00010 0.00019 2.03554 R6 2.85056 0.00004 0.00470 -0.00124 0.00324 2.85380 R7 2.04834 0.00003 0.00045 0.00006 0.00051 2.04885 R8 2.05064 0.00010 0.00069 -0.00017 0.00053 2.05117 R9 2.94653 0.00067 -0.01092 0.00291 -0.00775 2.93878 R10 2.05064 0.00010 0.00069 -0.00017 0.00053 2.05117 R11 2.04834 0.00003 0.00045 0.00006 0.00051 2.04885 R12 2.85056 0.00004 0.00470 -0.00124 0.00323 2.85379 R13 2.03535 -0.00013 0.00009 0.00010 0.00019 2.03554 R14 2.48757 -0.00070 0.00015 0.00072 0.00114 2.48871 R15 2.02918 -0.00001 -0.00001 0.00033 0.00032 2.02951 R16 2.02877 -0.00002 0.00025 -0.00020 0.00005 2.02882 A1 2.03328 -0.00019 -0.00028 -0.00022 -0.00053 2.03274 A2 2.12490 -0.00007 -0.00101 0.00068 -0.00095 2.12395 A3 2.10155 -0.00042 0.00248 -0.00696 -0.00439 2.09716 A4 2.12501 0.00025 0.00126 -0.00045 0.00148 2.12649 A5 1.29734 0.00057 0.03127 0.02159 0.05240 1.34974 A6 1.34406 -0.00018 -0.02999 -0.01395 -0.04397 1.30009 A7 2.08616 -0.00002 0.00151 0.00022 0.00173 2.08789 A8 2.18438 -0.00003 0.00180 -0.00177 0.00004 2.18442 A9 2.01212 0.00005 -0.00353 0.00168 -0.00188 2.01023 A10 1.92787 -0.00005 -0.00465 0.00281 -0.00217 1.92570 A11 1.90709 0.00013 -0.00217 -0.00156 -0.00346 1.90363 A12 1.94318 -0.00018 0.00831 -0.00044 0.00788 1.95105 A13 1.87878 -0.00008 -0.00361 0.00019 -0.00342 1.87536 A14 1.90622 0.00027 0.00458 -0.00097 0.00387 1.91009 A15 1.89935 -0.00009 -0.00285 -0.00005 -0.00316 1.89619 A16 1.89935 -0.00009 -0.00285 -0.00005 -0.00316 1.89619 A17 1.90623 0.00027 0.00457 -0.00096 0.00387 1.91009 A18 1.94318 -0.00018 0.00830 -0.00044 0.00787 1.95105 A19 1.87877 -0.00008 -0.00360 0.00019 -0.00341 1.87536 A20 1.90709 0.00013 -0.00216 -0.00156 -0.00344 1.90364 A21 1.92788 -0.00005 -0.00465 0.00281 -0.00218 1.92570 A22 2.01212 0.00005 -0.00352 0.00168 -0.00188 2.01024 A23 2.18438 -0.00003 0.00178 -0.00177 0.00002 2.18441 A24 2.08616 -0.00002 0.00152 0.00022 0.00174 2.08790 A25 1.34405 -0.00018 -0.02998 -0.01394 -0.04395 1.30010 A26 1.29732 0.00057 0.03127 0.02160 0.05241 1.34972 A27 2.10156 -0.00042 0.00244 -0.00697 -0.00444 2.09712 A28 2.12500 0.00025 0.00125 -0.00045 0.00148 2.12648 A29 2.12489 -0.00007 -0.00100 0.00068 -0.00094 2.12395 A30 2.03329 -0.00019 -0.00028 -0.00023 -0.00053 2.03276 D1 0.01833 -0.00040 0.00373 -0.00330 0.00041 0.01874 D2 3.12344 -0.00026 -0.00449 0.00119 -0.00337 3.12007 D3 -3.12258 -0.00025 0.00269 -0.00428 -0.00163 -3.12421 D4 -0.01746 -0.00011 -0.00553 0.00021 -0.00542 -0.02288 D5 -2.03965 0.00021 0.01832 0.01291 0.03042 -2.00922 D6 1.06547 0.00035 0.01009 0.01741 0.02664 1.09211 D7 -2.88517 -0.00013 0.00083 -0.01229 -0.01140 -2.89657 D8 -0.63841 -0.00004 0.00259 -0.01647 -0.01418 -0.65259 D9 1.31429 0.00007 0.01832 -0.00505 0.01298 1.32727 D10 1.44532 -0.00024 -0.01489 -0.02372 -0.03855 1.40677 D11 -2.59110 -0.00014 -0.01314 -0.02790 -0.04134 -2.63244 D12 -0.63840 -0.00004 0.00260 -0.01647 -0.01417 -0.65258 D13 -0.80145 -0.00033 -0.01666 -0.01955 -0.03579 -0.83724 D14 1.44532 -0.00024 -0.01491 -0.02372 -0.03857 1.40674 D15 -2.88517 -0.00013 0.00082 -0.01230 -0.01141 -2.89658 D16 0.40316 -0.00021 -0.02345 -0.01683 -0.04051 0.36264 D17 2.46683 -0.00026 -0.03199 -0.01587 -0.04807 2.41876 D18 -1.71790 -0.00039 -0.03170 -0.01724 -0.04931 -1.76720 D19 -2.77354 -0.00007 -0.03129 -0.01253 -0.04408 -2.81762 D20 -0.70986 -0.00013 -0.03983 -0.01157 -0.05164 -0.76150 D21 1.38859 -0.00026 -0.03954 -0.01294 -0.05287 1.33572 D22 -2.78462 -0.00011 0.01351 -0.00930 0.00395 -2.78067 D23 -0.73808 -0.00010 0.01015 -0.00965 0.00024 -0.73784 D24 1.39554 -0.00010 0.01286 -0.00706 0.00539 1.40093 D25 1.36496 -0.00011 0.01080 -0.01190 -0.00122 1.36374 D26 -2.87169 -0.00010 0.00745 -0.01224 -0.00494 -2.87662 D27 -0.73807 -0.00010 0.01015 -0.00965 0.00022 -0.73785 D28 -0.68160 -0.00012 0.01415 -0.01155 0.00250 -0.67910 D29 1.36494 -0.00011 0.01080 -0.01189 -0.00121 1.36373 D30 -2.78462 -0.00011 0.01350 -0.00931 0.00395 -2.78068 D31 1.38860 -0.00026 -0.03956 -0.01294 -0.05290 1.33570 D32 -1.71790 -0.00039 -0.03170 -0.01723 -0.04930 -1.76720 D33 -0.70986 -0.00013 -0.03985 -0.01157 -0.05166 -0.76152 D34 2.46682 -0.00026 -0.03199 -0.01586 -0.04806 2.41876 D35 -2.77352 -0.00008 -0.03133 -0.01253 -0.04412 -2.81765 D36 0.40316 -0.00021 -0.02347 -0.01682 -0.04052 0.36264 D37 1.06547 0.00035 0.01010 0.01740 0.02664 1.09211 D38 -0.01744 -0.00011 -0.00554 0.00020 -0.00544 -0.02288 D39 3.12345 -0.00026 -0.00454 0.00118 -0.00342 3.12003 D40 -2.03966 0.00021 0.01835 0.01292 0.03046 -2.00920 D41 -3.12257 -0.00025 0.00270 -0.00428 -0.00162 -3.12419 D42 0.01832 -0.00040 0.00371 -0.00330 0.00039 0.01872 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.171556 0.001800 NO RMS Displacement 0.044251 0.001200 NO Predicted change in Energy=-1.672966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489738 -0.745936 -1.433174 2 1 0 2.016210 -0.457439 -2.323247 3 1 0 0.885370 -1.631178 -1.500228 4 6 0 1.582422 -0.050782 -0.318463 5 1 0 2.186399 0.840828 -0.295582 6 6 0 0.857823 -0.369117 0.967702 7 1 0 0.551015 -1.408933 0.979866 8 1 0 1.535128 -0.219803 1.802643 9 6 0 -0.387485 0.540361 1.168955 10 1 0 -0.649080 0.542396 2.222391 11 1 0 -0.138568 1.559099 0.893799 12 6 0 -1.571658 0.054702 0.367421 13 1 0 -2.080758 -0.802385 0.775463 14 6 0 -1.975971 0.568920 -0.775608 15 1 0 -1.484708 1.412981 -1.222410 16 1 0 -2.815877 0.166285 -1.309528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073607 0.000000 3 H 1.073970 1.825876 0.000000 4 C 1.316971 2.091100 2.092870 0.000000 5 H 2.072986 2.413687 3.042148 1.077163 0.000000 6 C 2.511078 3.489986 2.772045 1.510166 2.196581 7 H 2.672738 3.736668 2.512379 2.143369 3.059849 8 H 3.278626 4.160634 3.650085 2.128354 2.439598 9 C 3.456820 4.355322 3.668825 2.538188 2.976580 10 H 4.426907 5.363419 4.575681 3.433278 3.803840 11 H 3.657782 4.365647 4.117970 2.650113 2.708508 12 C 3.640785 4.513843 3.516716 3.229518 3.896224 13 H 4.198775 5.148411 3.829306 3.896213 4.696373 14 C 3.764623 4.402966 3.681410 3.640766 4.198772 15 H 3.681396 4.119070 3.867991 3.516676 3.829281 16 H 4.402926 4.976517 4.119037 4.513797 5.148385 6 7 8 9 10 6 C 0.000000 7 H 1.084203 0.000000 8 H 1.085432 1.749134 0.000000 9 C 1.555136 2.171701 2.162372 0.000000 10 H 2.162374 2.606105 2.351149 1.085433 0.000000 11 H 2.171699 3.048302 2.606098 1.084203 1.749133 12 C 2.538177 2.650106 3.433269 1.510162 2.128359 13 H 2.976565 2.708489 3.803832 2.196583 2.439619 14 C 3.456795 3.657766 4.426881 2.511061 3.278619 15 H 3.668776 4.117935 4.575624 2.772001 3.650048 16 H 4.355285 4.365616 5.363387 3.489971 4.160640 11 12 13 14 15 11 H 0.000000 12 C 2.143369 0.000000 13 H 3.059855 1.077163 0.000000 14 C 2.672718 1.316968 2.072988 0.000000 15 H 2.512327 2.092856 3.042141 1.073969 0.000000 16 H 3.736652 2.091098 2.413692 1.073606 1.825884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870190 -1.131694 0.213402 2 1 0 2.470921 -1.862944 -0.293576 3 1 0 1.521258 -1.395597 1.194224 4 6 0 1.578760 0.027739 -0.339044 5 1 0 1.934185 0.249047 -1.331504 6 6 0 0.721343 1.099843 0.290264 7 1 0 0.677800 0.964788 1.365140 8 1 0 1.171117 2.069599 0.102009 9 6 0 -0.721377 1.099834 -0.290261 10 1 0 -1.171163 2.069586 -0.102013 11 1 0 -0.677828 0.964778 -1.365138 12 6 0 -1.578767 0.027715 0.339050 13 1 0 -1.934178 0.249000 1.331519 14 6 0 -1.870160 -1.131717 -0.213409 15 1 0 -1.521211 -1.395579 -1.194236 16 1 0 -2.470837 -1.863007 0.293572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1773775 2.5177689 1.9013481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4821905674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000001 -0.004789 -0.000005 Ang= -0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723224. 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) = -231.690261765 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970650 0.000115698 0.001898567 2 1 -0.000417222 0.000058566 -0.000164977 3 1 0.000220166 -0.000112988 0.000101353 4 6 -0.002487069 0.000346721 -0.001242333 5 1 0.000051698 -0.000285137 -0.000157004 6 6 0.002282137 -0.002009808 -0.000440873 7 1 -0.000243581 0.000067777 -0.000036813 8 1 0.000228503 -0.000037180 0.000058458 9 6 -0.002321793 0.001994696 0.000253863 10 1 -0.000184342 0.000052568 0.000141734 11 1 0.000207481 -0.000080847 -0.000124634 12 6 0.001752292 -0.000615052 -0.002096811 13 1 -0.000122241 0.000259644 -0.000161921 14 6 -0.000084030 0.000205263 0.002120759 15 1 -0.000163308 0.000135224 0.000163864 16 1 0.000310660 -0.000095143 -0.000313231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487069 RMS 0.000964910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899050 RMS 0.000417295 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.57D-04 DEPred=-1.67D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 2.4736D+00 9.4506D-01 Trust test= 1.54D+00 RLast= 3.15D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00152 0.00450 0.01446 0.02005 0.02337 Eigenvalues --- 0.03032 0.03089 0.03792 0.05016 0.05078 Eigenvalues --- 0.05358 0.05425 0.06101 0.06221 0.06964 Eigenvalues --- 0.07349 0.08657 0.09128 0.09699 0.10265 Eigenvalues --- 0.10442 0.12876 0.13732 0.15185 0.16000 Eigenvalues --- 0.16314 0.21783 0.35067 0.36483 0.36543 Eigenvalues --- 0.36698 0.36698 0.36714 0.36827 0.36861 Eigenvalues --- 0.36861 0.36883 0.39279 0.42559 0.45718 Eigenvalues --- 0.48861 0.80775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.59999548D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.93785 -3.74744 1.35759 0.48872 -0.03673 Iteration 1 RMS(Cart)= 0.06423080 RMS(Int)= 0.01105370 Iteration 2 RMS(Cart)= 0.01561942 RMS(Int)= 0.00101879 Iteration 3 RMS(Cart)= 0.00004994 RMS(Int)= 0.00101836 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00005 -0.00009 0.00015 0.00006 2.02888 R2 2.02951 -0.00004 0.00046 -0.00023 0.00023 2.02974 R3 2.48871 -0.00165 -0.00066 0.00086 0.00096 2.48967 R4 7.11411 -0.00044 0.27210 0.03582 0.30764 7.42175 R5 2.03554 -0.00021 -0.00012 -0.00014 -0.00026 2.03529 R6 2.85380 -0.00076 0.00352 -0.00209 0.00078 2.85458 R7 2.04885 0.00000 0.00064 -0.00040 0.00024 2.04909 R8 2.05117 0.00018 0.00065 0.00047 0.00111 2.05228 R9 2.93878 0.00190 -0.00178 -0.00048 -0.00161 2.93717 R10 2.05117 0.00018 0.00064 0.00047 0.00111 2.05228 R11 2.04885 0.00000 0.00063 -0.00039 0.00024 2.04909 R12 2.85379 -0.00076 0.00351 -0.00208 0.00078 2.85457 R13 2.03554 -0.00021 -0.00012 -0.00014 -0.00026 2.03529 R14 2.48871 -0.00165 -0.00066 0.00085 0.00095 2.48966 R15 2.02951 -0.00004 0.00046 -0.00023 0.00023 2.02974 R16 2.02882 -0.00005 -0.00009 0.00015 0.00006 2.02888 A1 2.03274 -0.00011 -0.00082 -0.00050 -0.00056 2.03218 A2 2.12395 0.00008 -0.00042 0.00177 -0.00102 2.12293 A3 2.09716 -0.00034 -0.01548 -0.00582 -0.02036 2.07680 A4 2.12649 0.00003 0.00123 -0.00127 0.00159 2.12808 A5 1.34974 0.00040 0.07553 0.02047 0.09491 1.44464 A6 1.30009 -0.00024 -0.05959 -0.01482 -0.07539 1.22469 A7 2.08789 -0.00026 0.00230 -0.00088 0.00195 2.08984 A8 2.18442 0.00013 -0.00198 0.00207 -0.00086 2.18356 A9 2.01023 0.00014 -0.00026 -0.00108 -0.00090 2.00933 A10 1.92570 0.00006 -0.00054 -0.00192 -0.00327 1.92243 A11 1.90363 0.00019 -0.00354 0.00238 0.00009 1.90372 A12 1.95105 -0.00041 0.00771 -0.00088 0.00617 1.95722 A13 1.87536 -0.00001 -0.00245 0.00116 -0.00137 1.87400 A14 1.91009 0.00018 0.00353 -0.00133 0.00308 1.91318 A15 1.89619 -0.00001 -0.00527 0.00073 -0.00506 1.89113 A16 1.89619 -0.00001 -0.00527 0.00074 -0.00506 1.89113 A17 1.91009 0.00018 0.00352 -0.00133 0.00308 1.91317 A18 1.95105 -0.00041 0.00770 -0.00088 0.00615 1.95720 A19 1.87536 -0.00001 -0.00243 0.00114 -0.00136 1.87400 A20 1.90364 0.00019 -0.00353 0.00238 0.00010 1.90374 A21 1.92570 0.00006 -0.00055 -0.00190 -0.00327 1.92243 A22 2.01024 0.00014 -0.00026 -0.00108 -0.00089 2.00935 A23 2.18441 0.00013 -0.00200 0.00208 -0.00087 2.18353 A24 2.08790 -0.00026 0.00231 -0.00089 0.00195 2.08985 A25 1.30010 -0.00024 -0.05957 -0.01483 -0.07538 1.22472 A26 1.34972 0.00040 0.07555 0.02047 0.09493 1.44465 A27 2.09712 -0.00034 -0.01554 -0.00581 -0.02041 2.07670 A28 2.12648 0.00003 0.00123 -0.00127 0.00159 2.12806 A29 2.12395 0.00008 -0.00041 0.00177 -0.00102 2.12293 A30 2.03276 -0.00011 -0.00084 -0.00050 -0.00056 2.03219 D1 0.01874 -0.00044 -0.00638 0.00156 -0.00493 0.01381 D2 3.12007 0.00003 -0.00290 0.00485 0.00156 3.12163 D3 -3.12421 -0.00022 -0.00502 0.00090 -0.00431 -3.12852 D4 -0.02288 0.00024 -0.00154 0.00419 0.00218 -0.02070 D5 -2.00922 0.00009 0.04496 0.01659 0.05919 -1.95003 D6 1.09211 0.00056 0.04843 0.01987 0.06568 1.15779 D7 -2.89657 -0.00005 -0.02981 -0.01194 -0.04153 -2.93810 D8 -0.65259 -0.00010 -0.03772 -0.01681 -0.05559 -0.70817 D9 1.32727 -0.00002 0.00232 -0.00645 -0.00596 1.32131 D10 1.40677 -0.00013 -0.06986 -0.02229 -0.09116 1.31561 D11 -2.63244 -0.00019 -0.07776 -0.02715 -0.10521 -2.73765 D12 -0.65258 -0.00010 -0.03772 -0.01680 -0.05559 -0.70817 D13 -0.83724 -0.00008 -0.06197 -0.01743 -0.07712 -0.91436 D14 1.40674 -0.00013 -0.06987 -0.02229 -0.09118 1.31557 D15 -2.89658 -0.00005 -0.02984 -0.01194 -0.04155 -2.93813 D16 0.36264 -0.00059 -0.05836 -0.01998 -0.07896 0.28368 D17 2.41876 -0.00045 -0.06372 -0.01827 -0.08248 2.33628 D18 -1.76720 -0.00058 -0.06777 -0.01633 -0.08484 -1.85205 D19 -2.81762 -0.00015 -0.05493 -0.01682 -0.07268 -2.89030 D20 -0.76150 -0.00001 -0.06029 -0.01511 -0.07620 -0.83770 D21 1.33572 -0.00015 -0.06434 -0.01317 -0.07856 1.25716 D22 -2.78067 -0.00018 -0.01286 -0.01276 -0.02673 -2.80740 D23 -0.73784 -0.00009 -0.01680 -0.01171 -0.02952 -0.76737 D24 1.40093 -0.00016 -0.00982 -0.01565 -0.02734 1.37359 D25 1.36374 -0.00011 -0.01986 -0.00880 -0.02893 1.33481 D26 -2.87662 -0.00002 -0.02380 -0.00775 -0.03172 -2.90834 D27 -0.73785 -0.00009 -0.01682 -0.01169 -0.02953 -0.76738 D28 -0.67910 -0.00020 -0.01590 -0.00986 -0.02613 -0.70523 D29 1.36373 -0.00011 -0.01984 -0.00881 -0.02892 1.33481 D30 -2.78068 -0.00018 -0.01286 -0.01275 -0.02674 -2.80741 D31 1.33570 -0.00015 -0.06437 -0.01317 -0.07859 1.25711 D32 -1.76720 -0.00058 -0.06775 -0.01633 -0.08483 -1.85203 D33 -0.76152 -0.00001 -0.06032 -0.01511 -0.07622 -0.83775 D34 2.41876 -0.00044 -0.06370 -0.01827 -0.08246 2.33630 D35 -2.81765 -0.00015 -0.05498 -0.01681 -0.07272 -2.89037 D36 0.36264 -0.00059 -0.05836 -0.01997 -0.07896 0.28368 D37 1.09211 0.00056 0.04843 0.01988 0.06568 1.15780 D38 -0.02288 0.00024 -0.00158 0.00420 0.00214 -0.02074 D39 3.12003 0.00003 -0.00297 0.00486 0.00151 3.12154 D40 -2.00920 0.00009 0.04500 0.01659 0.05924 -1.94996 D41 -3.12419 -0.00022 -0.00501 0.00090 -0.00430 -3.12850 D42 0.01872 -0.00044 -0.00640 0.00157 -0.00494 0.01378 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.260750 0.001800 NO RMS Displacement 0.073157 0.001200 NO Predicted change in Energy=-7.603467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555053 -0.813882 -1.416189 2 1 0 2.071316 -0.531087 -2.314072 3 1 0 1.023353 -1.746728 -1.443943 4 6 0 1.575367 -0.055204 -0.339275 5 1 0 2.110026 0.879623 -0.354330 6 6 0 0.859059 -0.363673 0.954404 7 1 0 0.567634 -1.407791 0.980172 8 1 0 1.538412 -0.196042 1.784959 9 6 0 -0.393987 0.533017 1.158396 10 1 0 -0.658643 0.516356 2.211544 11 1 0 -0.153506 1.558584 0.901190 12 6 0 -1.574091 0.055674 0.345175 13 1 0 -2.034610 -0.852201 0.696843 14 6 0 -2.030465 0.640803 -0.743439 15 1 0 -1.590399 1.540303 -1.131918 16 1 0 -2.864519 0.242250 -1.289518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073637 0.000000 3 H 1.074093 1.825688 0.000000 4 C 1.317478 2.090994 2.094341 0.000000 5 H 2.074488 2.414993 3.043983 1.077028 0.000000 6 C 2.511335 3.490061 2.773427 1.510580 2.196244 7 H 2.658998 3.725818 2.489757 2.141484 3.064658 8 H 3.260268 4.147083 3.618800 2.129217 2.461778 9 C 3.498769 4.389541 3.738750 2.543103 2.945939 10 H 4.453137 5.388044 4.616627 3.438627 3.792256 11 H 3.730685 4.433336 4.220157 2.670593 2.675985 12 C 3.694601 4.550261 3.632672 3.224880 3.839390 13 H 4.165579 5.101701 3.838525 3.839359 4.613262 14 C 3.927421 4.545857 3.939138 3.694563 4.165586 15 H 3.939145 4.369931 4.211131 3.632629 3.838526 16 H 4.545776 5.100023 4.369831 4.550168 5.101659 6 7 8 9 10 6 C 0.000000 7 H 1.084331 0.000000 8 H 1.086021 1.748836 0.000000 9 C 1.554282 2.173295 2.158304 0.000000 10 H 2.158304 2.592754 2.348732 1.086021 0.000000 11 H 2.173291 3.053794 2.592749 1.084331 1.748837 12 C 2.543076 2.670569 3.438607 1.510573 2.129227 13 H 2.945899 2.675935 3.792233 2.196248 2.461819 14 C 3.498713 3.730642 4.453087 2.511305 3.260261 15 H 3.738677 4.220105 4.616548 2.773367 3.618753 16 H 4.389460 4.433261 5.387978 3.490037 4.147102 11 12 13 14 15 11 H 0.000000 12 C 2.141484 0.000000 13 H 3.064669 1.077027 0.000000 14 C 2.658966 1.317471 2.074486 0.000000 15 H 2.489683 2.094323 3.043972 1.074092 0.000000 16 H 3.725792 2.090989 2.414995 1.073636 1.825695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951603 -1.104459 0.217961 2 1 0 2.532740 -1.845940 -0.296997 3 1 0 1.701430 -1.318244 1.240402 4 6 0 1.568143 0.007617 -0.375330 5 1 0 1.828593 0.180511 -1.405991 6 6 0 0.730608 1.089574 0.264793 7 1 0 0.727218 0.970721 1.342585 8 1 0 1.173401 2.056933 0.046633 9 6 0 -0.730671 1.089565 -0.264788 10 1 0 -1.173478 2.056916 -0.046626 11 1 0 -0.727274 0.970714 -1.342580 12 6 0 -1.568153 0.007578 0.375338 13 1 0 -1.828564 0.180418 1.406017 14 6 0 -1.951549 -1.104500 -0.217976 15 1 0 -1.701377 -1.318218 -1.240430 16 1 0 -2.532575 -1.846063 0.296987 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2786984 2.4101443 1.8633664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6704854805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000002 -0.009126 -0.000004 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722986. 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) = -231.690648253 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026780 0.001348314 0.002310877 2 1 -0.000294159 -0.000171731 -0.000101819 3 1 0.000013760 0.000019481 0.000181969 4 6 -0.003208416 -0.000522025 -0.001345962 5 1 0.000132761 -0.000210503 -0.000298806 6 6 0.002555497 -0.001637103 -0.000517714 7 1 -0.000559914 0.000077506 0.000067277 8 1 0.000357599 -0.000081819 -0.000204969 9 6 -0.002587926 0.001622163 0.000355682 10 1 -0.000413348 0.000061251 -0.000046828 11 1 0.000538003 -0.000084694 -0.000161655 12 6 0.002337242 0.000201648 -0.002621149 13 1 -0.000252550 0.000167015 -0.000242907 14 6 0.000075851 -0.000945881 0.002695305 15 1 0.000062313 0.000009541 0.000170020 16 1 0.000216507 0.000146838 -0.000239322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208416 RMS 0.001133616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394556 RMS 0.000515555 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -3.86D-04 DEPred=-7.60D-05 R= 5.08D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.4736D+00 1.5484D+00 Trust test= 5.08D+00 RLast= 5.16D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00058 0.00356 0.01412 0.02042 0.02336 Eigenvalues --- 0.03076 0.03195 0.03746 0.04492 0.04964 Eigenvalues --- 0.05064 0.05436 0.05991 0.06098 0.07338 Eigenvalues --- 0.07347 0.08348 0.09138 0.09756 0.10378 Eigenvalues --- 0.10889 0.12948 0.13073 0.15040 0.15999 Eigenvalues --- 0.16233 0.21801 0.33333 0.36483 0.36535 Eigenvalues --- 0.36698 0.36698 0.36709 0.36826 0.36861 Eigenvalues --- 0.36861 0.36886 0.37659 0.42768 0.45787 Eigenvalues --- 0.48861 0.75967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.04162441D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.78485 0.00000 0.00052 0.00242 0.21220 Iteration 1 RMS(Cart)= 0.14125234 RMS(Int)= 0.04696343 Iteration 2 RMS(Cart)= 0.04045477 RMS(Int)= 0.02099551 Iteration 3 RMS(Cart)= 0.02917665 RMS(Int)= 0.00376844 Iteration 4 RMS(Cart)= 0.00017650 RMS(Int)= 0.00376701 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00376701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 -0.00010 -0.00005 -0.00013 -0.00018 2.02870 R2 2.02974 -0.00003 -0.00020 0.00068 0.00048 2.03022 R3 2.48967 -0.00239 -0.00178 0.00156 0.00247 2.49215 R4 7.42175 -0.00096 -0.14680 0.79195 0.64377 8.06552 R5 2.03529 -0.00011 -0.00019 -0.00005 -0.00024 2.03505 R6 2.85458 -0.00109 -0.00100 -0.00123 -0.00370 2.85088 R7 2.04909 0.00008 -0.00021 0.00108 0.00087 2.04996 R8 2.05228 0.00005 -0.00035 0.00219 0.00184 2.05412 R9 2.93717 0.00158 0.00543 -0.00487 0.00264 2.93981 R10 2.05228 0.00005 -0.00035 0.00219 0.00184 2.05412 R11 2.04909 0.00008 -0.00021 0.00108 0.00087 2.04996 R12 2.85457 -0.00109 -0.00099 -0.00123 -0.00371 2.85086 R13 2.03529 -0.00011 -0.00019 -0.00005 -0.00024 2.03505 R14 2.48966 -0.00239 -0.00177 0.00156 0.00248 2.49214 R15 2.02974 -0.00003 -0.00020 0.00068 0.00048 2.03022 R16 2.02888 -0.00010 -0.00005 -0.00013 -0.00018 2.02870 A1 2.03218 -0.00005 0.00027 -0.00213 -0.00074 2.03144 A2 2.12293 0.00022 0.00082 0.00089 -0.00660 2.11633 A3 2.07680 -0.00008 0.00289 -0.05900 -0.05140 2.02540 A4 2.12808 -0.00017 -0.00110 0.00123 0.00734 2.13542 A5 1.44464 0.00016 -0.03591 0.26152 0.22003 1.66467 A6 1.22469 -0.00030 0.02994 -0.20873 -0.18167 1.04303 A7 2.08984 -0.00048 -0.00094 0.00192 0.00255 2.09239 A8 2.18356 0.00026 -0.00029 -0.00045 -0.00398 2.17958 A9 2.00933 0.00023 0.00128 -0.00091 0.00182 2.01116 A10 1.92243 0.00022 0.00172 -0.00392 -0.00494 1.91749 A11 1.90372 0.00002 0.00165 -0.00384 0.00203 1.90575 A12 1.95722 -0.00036 -0.00444 0.01178 0.00503 1.96226 A13 1.87400 0.00004 0.00208 -0.00260 -0.00081 1.87319 A14 1.91318 -0.00005 -0.00221 0.00359 0.00419 1.91737 A15 1.89113 0.00015 0.00143 -0.00570 -0.00578 1.88535 A16 1.89113 0.00015 0.00143 -0.00570 -0.00578 1.88535 A17 1.91317 -0.00005 -0.00221 0.00359 0.00420 1.91737 A18 1.95720 -0.00036 -0.00443 0.01175 0.00501 1.96221 A19 1.87400 0.00004 0.00208 -0.00259 -0.00080 1.87320 A20 1.90374 0.00002 0.00164 -0.00382 0.00204 1.90578 A21 1.92243 0.00022 0.00172 -0.00392 -0.00494 1.91750 A22 2.00935 0.00022 0.00127 -0.00091 0.00182 2.01117 A23 2.18353 0.00027 -0.00028 -0.00045 -0.00397 2.17957 A24 2.08985 -0.00048 -0.00094 0.00192 0.00254 2.09240 A25 1.22472 -0.00030 0.02993 -0.20872 -0.18166 1.04306 A26 1.44465 0.00017 -0.03592 0.26158 0.22008 1.66473 A27 2.07670 -0.00008 0.00292 -0.05907 -0.05144 2.02526 A28 2.12806 -0.00017 -0.00109 0.00125 0.00736 2.13542 A29 2.12293 0.00022 0.00081 0.00089 -0.00661 2.11632 A30 2.03219 -0.00005 0.00027 -0.00214 -0.00075 2.03145 D1 0.01381 -0.00039 -0.00134 -0.01123 -0.01256 0.00125 D2 3.12163 0.00016 0.00101 0.00987 0.00966 3.13129 D3 -3.12852 -0.00019 0.00110 -0.01234 -0.01177 -3.14029 D4 -0.02070 0.00035 0.00345 0.00876 0.01044 -0.01026 D5 -1.95003 -0.00011 -0.02125 0.16664 0.13735 -1.81268 D6 1.15779 0.00044 -0.01890 0.18773 0.15957 1.31736 D7 -2.93810 0.00000 0.00822 -0.12848 -0.11751 -3.05562 D8 -0.70817 -0.00015 0.01118 -0.18027 -0.17355 -0.88173 D9 1.32131 -0.00013 -0.00725 -0.04530 -0.05828 1.26303 D10 1.31561 -0.00002 0.02664 -0.26348 -0.23282 1.08278 D11 -2.73765 -0.00017 0.02959 -0.31527 -0.28886 -3.02651 D12 -0.70817 -0.00015 0.01117 -0.18029 -0.17359 -0.88175 D13 -0.91436 0.00013 0.02370 -0.21170 -0.17679 -1.09115 D14 1.31557 -0.00002 0.02665 -0.26349 -0.23283 1.08274 D15 -2.93813 0.00000 0.00823 -0.12852 -0.11755 -3.05568 D16 0.28368 -0.00080 0.02900 -0.22318 -0.19613 0.08755 D17 2.33628 -0.00061 0.03357 -0.23090 -0.19877 2.13751 D18 -1.85205 -0.00064 0.03364 -0.23313 -0.20145 -2.05350 D19 -2.89030 -0.00029 0.03123 -0.20290 -0.17481 -3.06511 D20 -0.83770 -0.00010 0.03580 -0.21062 -0.17746 -1.01516 D21 1.25716 -0.00013 0.03587 -0.21285 -0.18014 1.07702 D22 -2.80740 -0.00022 -0.00094 -0.10313 -0.10801 -2.91541 D23 -0.76737 -0.00011 0.00112 -0.10749 -0.10994 -0.87730 D24 1.37359 -0.00011 -0.00117 -0.10190 -0.10980 1.26379 D25 1.33481 -0.00022 0.00136 -0.10874 -0.10815 1.22666 D26 -2.90834 -0.00011 0.00342 -0.11309 -0.11008 -3.01842 D27 -0.76738 -0.00011 0.00113 -0.10751 -0.10995 -0.87733 D28 -0.70523 -0.00032 -0.00071 -0.10437 -0.10621 -0.81144 D29 1.33481 -0.00022 0.00135 -0.10872 -0.10814 1.22667 D30 -2.80741 -0.00022 -0.00094 -0.10314 -0.10801 -2.91542 D31 1.25711 -0.00013 0.03588 -0.21289 -0.18016 1.07695 D32 -1.85203 -0.00064 0.03364 -0.23310 -0.20143 -2.05346 D33 -0.83775 -0.00010 0.03582 -0.21065 -0.17747 -1.01522 D34 2.33630 -0.00061 0.03357 -0.23086 -0.19874 2.13756 D35 -2.89037 -0.00029 0.03125 -0.20295 -0.17485 -3.06521 D36 0.28368 -0.00080 0.02901 -0.22316 -0.19611 0.08757 D37 1.15780 0.00044 -0.01890 0.18773 0.15957 1.31736 D38 -0.02074 0.00035 0.00346 0.00869 0.01038 -0.01036 D39 3.12154 0.00016 0.00103 0.00978 0.00959 3.13113 D40 -1.94996 -0.00011 -0.02127 0.16671 0.13740 -1.81256 D41 -3.12850 -0.00019 0.00110 -0.01234 -0.01178 -3.14028 D42 0.01378 -0.00039 -0.00133 -0.01125 -0.01257 0.00121 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.611793 0.001800 NO RMS Displacement 0.174540 0.001200 NO Predicted change in Energy=-4.002727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687520 -0.965819 -1.361553 2 1 0 2.165208 -0.705704 -2.287104 3 1 0 1.347099 -1.980549 -1.268488 4 6 0 1.532845 -0.078449 -0.398304 5 1 0 1.888412 0.928888 -0.534559 6 6 0 0.864316 -0.350776 0.926400 7 1 0 0.610909 -1.402841 1.002011 8 1 0 1.560431 -0.126861 1.730665 9 6 0 -0.410019 0.516205 1.137478 10 1 0 -0.698967 0.440495 2.182624 11 1 0 -0.183530 1.558469 0.939590 12 6 0 -1.560891 0.068251 0.271025 13 1 0 -1.906901 -0.935660 0.450354 14 6 0 -2.133045 0.803620 -0.662285 15 1 0 -1.819048 1.808772 -0.875120 16 1 0 -2.944338 0.421960 -1.252735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073541 0.000000 3 H 1.074348 1.825407 0.000000 4 C 1.318787 2.088276 2.099930 0.000000 5 H 2.077063 2.412451 3.049015 1.076903 0.000000 6 C 2.508121 3.484953 2.776107 1.508620 2.195612 7 H 2.633726 3.704068 2.455787 2.136554 3.070834 8 H 3.206527 4.104057 3.532222 2.129698 2.520598 9 C 3.583465 4.455628 3.887149 2.546952 2.872073 10 H 4.498247 5.430998 4.685938 3.451301 3.783668 11 H 3.894626 4.588529 4.443319 2.723124 2.619624 12 C 3.779787 4.585504 3.876093 3.168711 3.645183 13 H 4.025391 4.912090 3.825536 3.645117 4.341773 14 C 4.268091 4.836639 4.497831 3.779746 4.025435 15 H 4.497887 4.918393 4.953603 3.876099 3.825630 16 H 4.836515 5.333761 4.918204 4.585371 4.912049 6 7 8 9 10 6 C 0.000000 7 H 1.084791 0.000000 8 H 1.086994 1.749472 0.000000 9 C 1.555681 2.177931 2.155940 0.000000 10 H 2.155937 2.550982 2.372980 1.086992 0.000000 11 H 2.177929 3.066657 2.550987 1.084790 1.749478 12 C 2.546907 2.723080 3.451271 1.508612 2.129716 13 H 2.871995 2.619532 3.783615 2.195611 2.520649 14 C 3.583396 3.894564 4.498196 2.508101 3.206548 15 H 3.887103 4.443283 4.685901 2.776084 3.532218 16 H 4.455513 4.588415 5.430913 3.484935 4.104111 11 12 13 14 15 11 H 0.000000 12 C 2.136551 0.000000 13 H 3.070836 1.076902 0.000000 14 C 2.633706 1.318785 2.077065 0.000000 15 H 2.455756 2.099930 3.049016 1.074348 0.000000 16 H 3.704051 2.088272 2.412451 1.073541 1.825408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123845 -1.029553 0.208660 2 1 0 2.648678 -1.808010 -0.311962 3 1 0 2.119657 -1.091094 1.281236 4 6 0 1.520673 -0.055613 -0.444656 5 1 0 1.549042 -0.033453 -1.520958 6 6 0 0.751211 1.069613 0.201664 7 1 0 0.843075 1.006816 1.280732 8 1 0 1.181791 2.019360 -0.105154 9 6 0 -0.751279 1.069620 -0.201656 10 1 0 -1.181850 2.019365 0.105175 11 1 0 -0.843140 1.006827 -1.280725 12 6 0 -1.520682 -0.055637 0.444661 13 1 0 -1.548973 -0.033542 1.520965 14 6 0 -2.123794 -1.029600 -0.208673 15 1 0 -2.119664 -1.091083 -1.281252 16 1 0 -2.648467 -1.808168 0.311943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5852706 2.2181161 1.7933306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4586017962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.000000 -0.021900 0.000000 Ang= -2.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722763. 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) = -231.691303070 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963302 0.004400999 0.002069252 2 1 0.000060147 -0.000767587 -0.000220771 3 1 -0.000443705 0.000433762 0.000546622 4 6 -0.002249865 -0.003442885 -0.002071789 5 1 -0.000009517 -0.000231861 -0.000541945 6 6 0.000753602 0.000656203 0.000459076 7 1 -0.000936423 0.000311397 0.000371525 8 1 0.000300970 -0.000020968 -0.000372988 9 6 -0.000466725 -0.000555541 0.000825235 10 1 -0.000430653 -0.000025837 -0.000211550 11 1 0.001014964 -0.000281786 -0.000009954 12 6 0.001064708 0.003012476 -0.003323207 13 1 -0.000226227 0.000146409 -0.000523675 14 6 0.000135316 -0.004003448 0.002920602 15 1 0.000646016 -0.000360401 0.000370050 16 1 -0.000175909 0.000729068 -0.000286483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400999 RMS 0.001443824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003701437 RMS 0.000713398 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -6.55D-04 DEPred=-4.00D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 2.6041D+00 3.6982D+00 Trust test= 1.64D+00 RLast= 1.23D+00 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00037 0.00330 0.01341 0.02086 0.02336 Eigenvalues --- 0.03155 0.03347 0.03580 0.04187 0.04287 Eigenvalues --- 0.04459 0.05396 0.05692 0.05986 0.07173 Eigenvalues --- 0.08306 0.08955 0.09869 0.10178 0.10560 Eigenvalues --- 0.11196 0.12236 0.13114 0.14681 0.16000 Eigenvalues --- 0.16181 0.21833 0.34030 0.36483 0.36533 Eigenvalues --- 0.36698 0.36698 0.36715 0.36826 0.36861 Eigenvalues --- 0.36861 0.36890 0.38008 0.42798 0.45919 Eigenvalues --- 0.48861 0.73855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.12377670D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24576 0.80817 -1.97436 1.83106 -0.91062 Iteration 1 RMS(Cart)= 0.11470567 RMS(Int)= 0.02347103 Iteration 2 RMS(Cart)= 0.03295335 RMS(Int)= 0.00537811 Iteration 3 RMS(Cart)= 0.00026958 RMS(Int)= 0.00537561 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00537561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02870 0.00003 0.00004 0.00019 0.00024 2.02894 R2 2.03022 -0.00022 0.00007 -0.00040 -0.00033 2.02990 R3 2.49215 -0.00370 0.00035 -0.00313 0.00125 2.49339 R4 8.06552 -0.00117 0.34783 0.06935 0.41441 8.47994 R5 2.03505 -0.00015 -0.00043 -0.00005 -0.00049 2.03457 R6 2.85088 -0.00007 -0.00168 0.00187 -0.00096 2.84992 R7 2.04996 -0.00006 0.00018 0.00012 0.00030 2.05026 R8 2.05412 -0.00009 0.00138 -0.00042 0.00096 2.05508 R9 2.93981 -0.00086 0.00226 -0.00762 -0.00200 2.93781 R10 2.05412 -0.00009 0.00138 -0.00042 0.00096 2.05508 R11 2.04996 -0.00006 0.00018 0.00012 0.00030 2.05026 R12 2.85086 -0.00006 -0.00168 0.00187 -0.00096 2.84991 R13 2.03505 -0.00015 -0.00044 -0.00005 -0.00049 2.03456 R14 2.49214 -0.00370 0.00034 -0.00313 0.00124 2.49339 R15 2.03022 -0.00022 0.00007 -0.00040 -0.00033 2.02989 R16 2.02870 0.00003 0.00004 0.00019 0.00024 2.02894 A1 2.03144 0.00004 -0.00028 -0.00061 -0.00193 2.02951 A2 2.11633 0.00074 -0.00234 0.00765 -0.00597 2.11036 A3 2.02540 0.00061 -0.02740 -0.01244 -0.03365 1.99175 A4 2.13542 -0.00077 0.00262 -0.00703 0.00789 2.14330 A5 1.66467 -0.00057 0.11715 0.03790 0.14506 1.80973 A6 1.04303 -0.00028 -0.09541 -0.03395 -0.13158 0.91144 A7 2.09239 -0.00102 0.00133 -0.00451 -0.00202 2.09037 A8 2.17958 0.00094 -0.00089 0.00366 0.00007 2.17965 A9 2.01116 0.00009 -0.00012 0.00090 0.00199 2.01315 A10 1.91749 0.00029 -0.00420 0.00499 -0.00307 1.91442 A11 1.90575 -0.00007 0.00303 -0.00457 0.00356 1.90930 A12 1.96226 0.00015 0.00352 0.00084 0.00242 1.96468 A13 1.87319 0.00017 0.00032 0.00006 0.00016 1.87335 A14 1.91737 -0.00057 0.00218 -0.00601 -0.00048 1.91689 A15 1.88535 0.00004 -0.00502 0.00463 -0.00263 1.88272 A16 1.88535 0.00004 -0.00502 0.00463 -0.00263 1.88272 A17 1.91737 -0.00057 0.00218 -0.00600 -0.00047 1.91689 A18 1.96221 0.00015 0.00351 0.00086 0.00242 1.96463 A19 1.87320 0.00017 0.00032 0.00006 0.00016 1.87336 A20 1.90578 -0.00007 0.00304 -0.00459 0.00355 1.90933 A21 1.91750 0.00029 -0.00419 0.00499 -0.00307 1.91443 A22 2.01117 0.00008 -0.00012 0.00089 0.00198 2.01315 A23 2.17957 0.00094 -0.00089 0.00369 0.00009 2.17966 A24 2.09240 -0.00102 0.00133 -0.00452 -0.00203 2.09036 A25 1.04306 -0.00028 -0.09540 -0.03397 -0.13160 0.91146 A26 1.66473 -0.00057 0.11717 0.03790 0.14508 1.80981 A27 2.02526 0.00062 -0.02743 -0.01238 -0.03363 1.99162 A28 2.13542 -0.00077 0.00263 -0.00703 0.00790 2.14332 A29 2.11632 0.00074 -0.00235 0.00764 -0.00598 2.11034 A30 2.03145 0.00004 -0.00028 -0.00061 -0.00193 2.02952 D1 0.00125 -0.00016 -0.00652 -0.00009 -0.00623 -0.00497 D2 3.13129 0.00019 0.00610 0.00582 0.01061 -3.14128 D3 -3.14029 -0.00002 -0.00488 0.00374 -0.00139 3.14150 D4 -0.01026 0.00033 0.00774 0.00964 0.01545 0.00520 D5 -1.81268 -0.00046 0.07404 0.03527 0.09799 -1.71469 D6 1.31736 -0.00011 0.08666 0.04117 0.11483 1.43219 D7 -3.05562 0.00012 -0.05981 -0.03997 -0.09419 3.13338 D8 -0.88173 -0.00035 -0.08463 -0.06297 -0.15438 -1.03611 D9 1.26303 -0.00041 -0.02338 -0.04464 -0.07433 1.18871 D10 1.08278 0.00019 -0.12107 -0.05828 -0.17424 0.90854 D11 -3.02651 -0.00029 -0.14589 -0.08128 -0.23443 3.02224 D12 -0.88175 -0.00035 -0.08464 -0.06295 -0.15438 -1.03613 D13 -1.09115 0.00066 -0.09625 -0.03527 -0.11405 -1.20519 D14 1.08274 0.00019 -0.12107 -0.05827 -0.17424 0.90850 D15 -3.05568 0.00012 -0.05983 -0.03994 -0.09418 3.13332 D16 0.08755 -0.00091 -0.10423 -0.03405 -0.14068 -0.05312 D17 2.13751 -0.00058 -0.10446 -0.03378 -0.14018 1.99733 D18 -2.05350 -0.00048 -0.10650 -0.03051 -0.13952 -2.19302 D19 -3.06511 -0.00057 -0.09210 -0.02843 -0.12452 3.09355 D20 -1.01516 -0.00024 -0.09234 -0.02815 -0.12403 -1.13919 D21 1.07702 -0.00015 -0.09438 -0.02489 -0.12337 0.95365 D22 -2.91541 -0.00028 -0.05069 -0.05706 -0.11269 -3.02810 D23 -0.87730 -0.00037 -0.05196 -0.05764 -0.11425 -0.99156 D24 1.26379 -0.00031 -0.05331 -0.05498 -0.11685 1.14694 D25 1.22666 -0.00034 -0.04934 -0.05972 -0.11008 1.11658 D26 -3.01842 -0.00043 -0.05060 -0.06030 -0.11164 -3.13006 D27 -0.87733 -0.00037 -0.05196 -0.05764 -0.11424 -0.99157 D28 -0.81144 -0.00024 -0.04807 -0.05914 -0.10851 -0.91995 D29 1.22667 -0.00034 -0.04933 -0.05972 -0.11008 1.11659 D30 -2.91542 -0.00028 -0.05069 -0.05705 -0.11268 -3.02810 D31 1.07695 -0.00015 -0.09439 -0.02487 -0.12336 0.95359 D32 -2.05346 -0.00048 -0.10649 -0.03053 -0.13953 -2.19298 D33 -1.01522 -0.00024 -0.09235 -0.02813 -0.12402 -1.13924 D34 2.13756 -0.00058 -0.10444 -0.03379 -0.14018 1.99738 D35 -3.06521 -0.00057 -0.09212 -0.02839 -0.12451 3.09347 D36 0.08757 -0.00091 -0.10422 -0.03405 -0.14067 -0.05311 D37 1.31736 -0.00011 0.08666 0.04118 0.11485 1.43221 D38 -0.01036 0.00033 0.00771 0.00967 0.01545 0.00509 D39 3.13113 0.00019 0.00606 0.00588 0.01065 -3.14141 D40 -1.81256 -0.00047 0.07407 0.03523 0.09799 -1.71457 D41 -3.14028 -0.00002 -0.00488 0.00372 -0.00141 3.14150 D42 0.00121 -0.00016 -0.00653 -0.00006 -0.00621 -0.00500 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.439094 0.001800 NO RMS Displacement 0.126712 0.001200 NO Predicted change in Energy=-2.145114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773367 -1.061158 -1.315593 2 1 0 2.214926 -0.825745 -2.265523 3 1 0 1.579458 -2.100480 -1.125694 4 6 0 1.487854 -0.110323 -0.446492 5 1 0 1.703304 0.916608 -0.687656 6 6 0 0.868846 -0.338818 0.909612 7 1 0 0.646538 -1.393082 1.036996 8 1 0 1.581450 -0.062160 1.683121 9 6 0 -0.420729 0.501990 1.126142 10 1 0 -0.735732 0.370042 2.158625 11 1 0 -0.200947 1.555336 0.987303 12 6 0 -1.541201 0.090918 0.204218 13 1 0 -1.803099 -0.952961 0.234049 14 6 0 -2.195015 0.907651 -0.599776 15 1 0 -1.974509 1.956703 -0.668451 16 1 0 -2.984510 0.545479 -1.230880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073667 0.000000 3 H 1.074175 1.824274 0.000000 4 C 1.319447 2.085506 2.104859 0.000000 5 H 2.076240 2.405663 3.051235 1.076646 0.000000 6 C 2.508280 3.482888 2.784042 1.508111 2.196287 7 H 2.629561 3.699776 2.459264 2.134015 3.070153 8 H 3.166561 4.071381 3.470474 2.132213 2.567765 9 C 3.635871 4.495881 3.980498 2.547704 2.823701 10 H 4.518197 5.450630 4.717026 3.458572 3.788000 11 H 4.005906 4.699666 4.582530 2.771685 2.615269 12 C 3.824064 4.587851 4.038490 3.104689 3.464681 13 H 3.899257 4.733769 3.821962 3.464613 4.079177 14 C 4.487389 5.022644 4.855109 3.824041 3.899320 15 H 4.855189 5.276743 5.412992 4.038542 3.822104 16 H 5.022535 5.475845 5.276549 4.587742 4.733755 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 H 1.087502 1.750111 0.000000 9 C 1.554621 2.176764 2.153418 0.000000 10 H 2.153413 2.505460 2.404628 1.087500 0.000000 11 H 2.176766 3.068202 2.505473 1.084950 1.750117 12 C 2.547662 2.771639 3.458546 1.508106 2.132228 13 H 2.823623 2.615177 3.787942 2.196283 2.567801 14 C 3.635819 4.005848 4.518168 2.508276 3.166592 15 H 3.980498 4.582521 4.717048 2.784060 3.470507 16 H 4.495780 4.699553 5.450561 3.482875 4.071428 11 12 13 14 15 11 H 0.000000 12 C 2.134016 0.000000 13 H 3.070152 1.076645 0.000000 14 C 2.629568 1.319443 2.076232 0.000000 15 H 2.459297 2.104865 3.051235 1.074174 0.000000 16 H 3.699780 2.085491 2.405634 1.073667 1.824275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235781 -0.969989 0.188463 2 1 0 2.719064 -1.781859 -0.321503 3 1 0 2.401592 -0.907763 1.247938 4 6 0 1.479981 -0.110804 -0.468431 5 1 0 1.347239 -0.219294 -1.531339 6 6 0 0.761512 1.059034 0.155812 7 1 0 0.917513 1.053141 1.229473 8 1 0 1.180593 1.986483 -0.227425 9 6 0 -0.761558 1.059051 -0.155803 10 1 0 -1.180617 1.986496 0.227461 11 1 0 -0.917561 1.053178 -1.229463 12 6 0 -1.479984 -0.110815 0.468425 13 1 0 -1.347167 -0.219364 1.531318 14 6 0 -2.235750 -0.970023 -0.188471 15 1 0 -2.401650 -0.907761 -1.247928 16 1 0 -2.718899 -1.781975 0.321493 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8730005 2.1139133 1.7468794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9089046538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000000 -0.014312 0.000003 Ang= 1.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722929. 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) = -231.691456661 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115543 0.005957793 0.000774634 2 1 0.000305277 -0.001067899 -0.000171143 3 1 -0.000680537 0.000463097 0.001153520 4 6 -0.000274905 -0.004424580 -0.001558404 5 1 -0.000044776 -0.000167894 -0.000481797 6 6 -0.000636203 0.001016017 0.000667187 7 1 -0.000813318 0.000258617 0.000503003 8 1 0.000319701 -0.000107305 -0.000611934 9 6 0.000892814 -0.000925804 0.000484557 10 1 -0.000550414 0.000023995 -0.000430734 11 1 0.000956508 -0.000205673 0.000150918 12 6 -0.000545254 0.004124115 -0.002184910 13 1 -0.000166395 0.000090775 -0.000474773 14 6 0.000623455 -0.005771569 0.001546603 15 1 0.001116757 -0.000305145 0.000819554 16 1 -0.000387166 0.001041461 -0.000186281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957793 RMS 0.001646630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004023943 RMS 0.000818820 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.54D-04 DEPred=-2.15D-04 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 4.3796D+00 2.7177D+00 Trust test= 7.16D-01 RLast= 9.06D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00065 0.00313 0.01276 0.02085 0.02336 Eigenvalues --- 0.03086 0.03140 0.03434 0.03569 0.03949 Eigenvalues --- 0.04290 0.05316 0.05602 0.06014 0.07024 Eigenvalues --- 0.08329 0.09235 0.09992 0.10571 0.11087 Eigenvalues --- 0.11245 0.12232 0.13277 0.14468 0.16000 Eigenvalues --- 0.16065 0.21868 0.33574 0.36483 0.36532 Eigenvalues --- 0.36698 0.36698 0.36714 0.36824 0.36861 Eigenvalues --- 0.36861 0.36897 0.37817 0.42721 0.46029 Eigenvalues --- 0.48861 0.69954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.06557026D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59192 -1.34817 -0.53133 1.23439 0.05318 Iteration 1 RMS(Cart)= 0.11200794 RMS(Int)= 0.04807421 Iteration 2 RMS(Cart)= 0.03404530 RMS(Int)= 0.02540422 Iteration 3 RMS(Cart)= 0.03055488 RMS(Int)= 0.01215905 Iteration 4 RMS(Cart)= 0.00094595 RMS(Int)= 0.01214086 Iteration 5 RMS(Cart)= 0.00000852 RMS(Int)= 0.01214086 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.01214086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00004 0.00020 0.00011 0.00031 2.02925 R2 2.02990 -0.00012 -0.00087 0.00018 -0.00070 2.02920 R3 2.49339 -0.00402 -0.00243 -0.00267 -0.01490 2.47849 R4 8.47994 -0.00141 -0.64975 0.00326 -0.64071 7.83923 R5 2.03457 -0.00006 0.00021 -0.00027 -0.00006 2.03450 R6 2.84992 0.00042 0.00105 0.00060 0.00630 2.85621 R7 2.05026 -0.00003 -0.00082 0.00000 -0.00082 2.04944 R8 2.05508 -0.00025 -0.00228 -0.00010 -0.00238 2.05270 R9 2.93781 -0.00123 -0.00069 0.00058 -0.00806 2.92974 R10 2.05508 -0.00025 -0.00228 -0.00010 -0.00238 2.05270 R11 2.05026 -0.00003 -0.00082 0.00000 -0.00082 2.04944 R12 2.84991 0.00042 0.00106 0.00060 0.00630 2.85621 R13 2.03456 -0.00006 0.00021 -0.00027 -0.00006 2.03450 R14 2.49339 -0.00402 -0.00243 -0.00267 -0.01490 2.47849 R15 2.02989 -0.00012 -0.00088 0.00018 -0.00070 2.02920 R16 2.02894 0.00004 0.00020 0.00011 0.00031 2.02925 A1 2.02951 0.00016 0.00017 0.00211 0.00388 2.03340 A2 2.11036 0.00107 0.00283 0.00741 0.03726 2.14762 A3 1.99175 0.00102 0.04540 -0.00591 0.02587 2.01762 A4 2.14330 -0.00123 -0.00300 -0.00949 -0.04113 2.10217 A5 1.80973 -0.00109 -0.20552 0.01405 -0.17012 1.63961 A6 0.91144 -0.00004 0.15891 -0.00730 0.15772 1.06917 A7 2.09037 -0.00102 -0.00573 0.00081 -0.00795 2.08243 A8 2.17965 0.00110 0.00416 -0.00178 0.00861 2.18826 A9 2.01315 -0.00008 0.00106 0.00098 -0.00069 2.01246 A10 1.91442 0.00038 0.00625 0.00143 0.01687 1.93129 A11 1.90930 -0.00043 0.00064 -0.00225 -0.01380 1.89550 A12 1.96468 0.00040 -0.01073 -0.00217 -0.00802 1.95665 A13 1.87335 0.00014 0.00264 -0.00142 0.00189 1.87524 A14 1.91689 -0.00066 -0.00763 0.00183 -0.01446 1.90243 A15 1.88272 0.00015 0.00950 0.00259 0.01800 1.90072 A16 1.88272 0.00015 0.00950 0.00259 0.01800 1.90072 A17 1.91689 -0.00066 -0.00762 0.00183 -0.01446 1.90243 A18 1.96463 0.00041 -0.01070 -0.00217 -0.00799 1.95665 A19 1.87336 0.00014 0.00262 -0.00141 0.00189 1.87525 A20 1.90933 -0.00043 0.00061 -0.00225 -0.01383 1.89550 A21 1.91443 0.00038 0.00624 0.00142 0.01686 1.93129 A22 2.01315 -0.00008 0.00105 0.00099 -0.00070 2.01245 A23 2.17966 0.00111 0.00418 -0.00179 0.00861 2.18827 A24 2.09036 -0.00102 -0.00574 0.00082 -0.00795 2.08242 A25 0.91146 -0.00004 0.15888 -0.00730 0.15769 1.06916 A26 1.80981 -0.00110 -0.20557 0.01404 -0.17018 1.63963 A27 1.99162 0.00102 0.04552 -0.00591 0.02598 2.01760 A28 2.14332 -0.00123 -0.00301 -0.00949 -0.04115 2.10217 A29 2.11034 0.00107 0.00282 0.00742 0.03729 2.14762 A30 2.02952 0.00016 0.00018 0.00210 0.00387 2.03339 D1 -0.00497 0.00002 0.01213 -0.00307 0.00983 0.00486 D2 -3.14128 0.00016 -0.00285 -0.00694 -0.00580 3.13611 D3 3.14150 -0.00003 0.01372 -0.00974 0.00521 -3.13647 D4 0.00520 0.00011 -0.00127 -0.01361 -0.01041 -0.00522 D5 -1.71469 -0.00059 -0.12370 0.01376 -0.08448 -1.79917 D6 1.43219 -0.00045 -0.13868 0.00989 -0.10011 1.33208 D7 3.13338 0.00021 0.08720 -0.02144 0.05553 -3.09428 D8 -1.03611 -0.00053 0.11219 -0.04288 0.08483 -0.95129 D9 1.18871 -0.00048 0.00706 -0.03351 -0.01171 1.17700 D10 0.90854 0.00016 0.19236 -0.03083 0.15208 1.06062 D11 3.02224 -0.00058 0.21735 -0.05227 0.18138 -3.07957 D12 -1.03613 -0.00053 0.11222 -0.04290 0.08484 -0.95128 D13 -1.20519 0.00090 0.16739 -0.00938 0.12281 -1.08239 D14 0.90850 0.00016 0.19238 -0.03083 0.15211 1.06061 D15 3.13332 0.00021 0.08726 -0.02146 0.05557 -3.09429 D16 -0.05312 -0.00062 0.16887 -0.00626 0.16898 0.11586 D17 1.99733 -0.00048 0.17610 -0.00847 0.17287 2.17019 D18 -2.19302 -0.00033 0.18162 -0.00814 0.18102 -2.01200 D19 3.09355 -0.00048 0.15442 -0.00998 0.15393 -3.03571 D20 -1.13919 -0.00034 0.16165 -0.01219 0.15782 -0.98137 D21 0.95365 -0.00019 0.16717 -0.01186 0.16597 1.11962 D22 -3.02810 -0.00010 0.04919 -0.01447 0.04626 -2.98184 D23 -0.99156 -0.00020 0.05351 -0.01370 0.05068 -0.94087 D24 1.14694 0.00010 0.04878 -0.01205 0.05646 1.20340 D25 1.11658 -0.00039 0.05394 -0.01612 0.04050 1.15708 D26 -3.13006 -0.00050 0.05827 -0.01535 0.04492 -3.08514 D27 -0.99157 -0.00020 0.05354 -0.01371 0.05070 -0.94087 D28 -0.91995 -0.00029 0.04960 -0.01688 0.03607 -0.88388 D29 1.11659 -0.00039 0.05393 -0.01611 0.04049 1.15709 D30 -3.02810 -0.00010 0.04920 -0.01446 0.04627 -2.98183 D31 0.95359 -0.00020 0.16723 -0.01187 0.16602 1.11960 D32 -2.19298 -0.00033 0.18158 -0.00815 0.18097 -2.01201 D33 -1.13924 -0.00034 0.16169 -0.01220 0.15786 -0.98138 D34 1.99738 -0.00048 0.17605 -0.00848 0.17281 2.17019 D35 3.09347 -0.00048 0.15451 -0.00999 0.15400 -3.03572 D36 -0.05311 -0.00062 0.16886 -0.00627 0.16895 0.11585 D37 1.43221 -0.00045 -0.13868 0.00989 -0.10011 1.33210 D38 0.00509 0.00012 -0.00118 -0.01361 -0.01032 -0.00522 D39 -3.14141 0.00016 -0.00271 -0.00696 -0.00568 3.13610 D40 -1.71457 -0.00059 -0.12380 0.01376 -0.08458 -1.79915 D41 3.14150 -0.00002 0.01370 -0.00974 0.00521 -3.13648 D42 -0.00500 0.00002 0.01217 -0.00308 0.00985 0.00485 Item Value Threshold Converged? Maximum Force 0.004024 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.586151 0.001800 NO RMS Displacement 0.145368 0.001200 NO Predicted change in Energy=-6.298753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629409 -0.943574 -1.369879 2 1 0 2.082410 -0.711767 -2.315486 3 1 0 1.269280 -1.947361 -1.244274 4 6 0 1.508135 -0.067883 -0.401038 5 1 0 1.871309 0.934863 -0.548346 6 6 0 0.875117 -0.334479 0.945318 7 1 0 0.633751 -1.386299 1.053019 8 1 0 1.592701 -0.083945 1.721352 9 6 0 -0.411355 0.503319 1.161375 10 1 0 -0.730743 0.397739 2.194220 11 1 0 -0.182399 1.550623 0.997321 12 6 0 -1.539213 0.056569 0.259816 13 1 0 -1.896944 -0.944208 0.431765 14 6 0 -2.083012 0.778437 -0.690648 15 1 0 -1.737152 1.777050 -0.880932 16 1 0 -2.881293 0.420914 -1.313580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073833 0.000000 3 H 1.073805 1.826299 0.000000 4 C 1.311562 2.099879 2.073773 0.000000 5 H 2.064451 2.424611 3.025552 1.076611 0.000000 6 C 2.509998 3.497534 2.747920 1.511443 2.198785 7 H 2.656647 3.728328 2.448722 2.148732 3.079563 8 H 3.208741 4.114613 3.517365 2.124135 2.503421 9 C 3.558857 4.447906 3.823286 2.540049 2.884429 10 H 4.480205 5.429759 4.617664 3.459009 3.818487 11 H 3.886812 4.606784 4.400910 2.726330 2.643097 12 C 3.700859 4.509842 3.763729 3.120665 3.613334 13 H 3.959935 4.841144 3.720268 3.613319 4.323338 14 C 4.148342 4.712913 4.355954 3.700875 3.959972 15 H 4.355984 4.779248 4.800197 3.763770 3.720334 16 H 4.712900 5.188943 4.779203 4.509849 4.841172 6 7 8 9 10 6 C 0.000000 7 H 1.084519 0.000000 8 H 1.086243 1.749966 0.000000 9 C 1.550354 2.162092 2.162104 0.000000 10 H 2.162102 2.519320 2.419508 1.086243 0.000000 11 H 2.162095 3.048723 2.519328 1.084519 1.749968 12 C 2.540043 2.726318 3.459005 1.511442 2.124132 13 H 2.884411 2.643069 3.818470 2.198782 2.503416 14 C 3.558862 3.886806 4.480214 2.510004 3.208742 15 H 3.823309 4.400923 4.617695 2.747935 3.517373 16 H 4.447904 4.606771 5.429762 3.497540 4.114616 11 12 13 14 15 11 H 0.000000 12 C 2.148733 0.000000 13 H 3.079562 1.076612 0.000000 14 C 2.656660 1.311561 2.064446 0.000000 15 H 2.448746 2.073774 3.025550 1.073805 0.000000 16 H 3.728342 2.099881 2.424609 1.073833 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063118 -1.047551 0.213790 2 1 0 2.580058 -1.853050 -0.273102 3 1 0 2.026189 -1.080773 1.286445 4 6 0 1.496872 -0.061910 -0.440482 5 1 0 1.540857 -0.049247 -1.516120 6 6 0 0.751716 1.092475 0.189279 7 1 0 0.843848 1.063527 1.269489 8 1 0 1.200296 2.021403 -0.151003 9 6 0 -0.751711 1.092481 -0.189275 10 1 0 -1.200286 2.021404 0.151027 11 1 0 -0.843849 1.063549 -1.269485 12 6 0 -1.496865 -0.061910 0.440476 13 1 0 -1.540830 -0.049261 1.516115 14 6 0 -2.063129 -1.047543 -0.213791 15 1 0 -2.026231 -1.080756 -1.286447 16 1 0 -2.580057 -1.853050 0.273100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4405400 2.3146770 1.8365194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4370829991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.000002 0.016064 0.000006 Ang= 1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722935. 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) = -231.691118644 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022105 -0.006476735 -0.000612995 2 1 -0.000228600 0.001066649 0.001165327 3 1 0.000296998 -0.001539676 -0.002046753 4 6 -0.000845653 0.005411271 0.002281273 5 1 -0.000265395 0.000861101 0.000967904 6 6 0.001342006 -0.001749415 -0.001279155 7 1 0.001054950 -0.000661541 -0.001196471 8 1 -0.000822293 0.000292726 0.001052917 9 6 -0.001811115 0.001578535 -0.000852373 10 1 0.001195974 -0.000156160 0.000644821 11 1 -0.001479381 0.000507212 -0.000732079 12 6 0.001900065 -0.005029360 0.002513584 13 1 0.000674155 -0.000712556 0.000887218 14 6 0.000455370 0.006272752 -0.001961375 15 1 -0.001174600 0.001220065 -0.001943570 16 1 0.000729624 -0.000884868 0.001111726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006476735 RMS 0.002050338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005091382 RMS 0.001209535 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 3.38D-04 DEPred=-6.30D-04 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.02D+00 DXMaxT set to 1.36D+00 ITU= -1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00285 0.01335 0.02087 0.02336 Eigenvalues --- 0.03150 0.03191 0.03671 0.04137 0.04328 Eigenvalues --- 0.04509 0.05474 0.05700 0.05803 0.06774 Eigenvalues --- 0.08177 0.08786 0.09657 0.09799 0.10550 Eigenvalues --- 0.10919 0.12420 0.13055 0.14900 0.16000 Eigenvalues --- 0.16367 0.21845 0.33840 0.36483 0.36540 Eigenvalues --- 0.36698 0.36698 0.36760 0.36815 0.36861 Eigenvalues --- 0.36861 0.36951 0.38195 0.42951 0.45721 Eigenvalues --- 0.48861 0.70104 RFO step: Lambda=-7.66012452D-05 EMin= 7.32783405D-04 Quartic linear search produced a step of -0.67005. Iteration 1 RMS(Cart)= 0.10183557 RMS(Int)= 0.02799012 Iteration 2 RMS(Cart)= 0.03360208 RMS(Int)= 0.00467513 Iteration 3 RMS(Cart)= 0.00665456 RMS(Int)= 0.00034619 Iteration 4 RMS(Cart)= 0.00000893 RMS(Int)= 0.00034615 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02925 -0.00089 -0.00021 -0.00062 -0.00083 2.02842 R2 2.02920 0.00110 0.00047 0.00067 0.00114 2.03034 R3 2.47849 0.00509 0.00998 -0.00205 0.00780 2.48629 R4 7.83923 0.00013 0.42930 0.04335 0.47278 8.31201 R5 2.03450 0.00058 0.00004 0.00030 0.00035 2.03485 R6 2.85621 -0.00209 -0.00422 -0.00052 -0.00473 2.85148 R7 2.04944 0.00029 0.00055 0.00027 0.00082 2.05026 R8 2.05270 0.00028 0.00159 -0.00014 0.00145 2.05415 R9 2.92974 0.00077 0.00540 -0.00497 0.00030 2.93004 R10 2.05270 0.00028 0.00159 -0.00014 0.00145 2.05415 R11 2.04944 0.00029 0.00055 0.00027 0.00082 2.05026 R12 2.85621 -0.00209 -0.00422 -0.00051 -0.00473 2.85148 R13 2.03450 0.00058 0.00004 0.00030 0.00035 2.03485 R14 2.47849 0.00509 0.00998 -0.00204 0.00780 2.48629 R15 2.02920 0.00110 0.00047 0.00067 0.00114 2.03034 R16 2.02925 -0.00089 -0.00021 -0.00062 -0.00083 2.02842 A1 2.03340 -0.00059 -0.00260 -0.00018 -0.00259 2.03081 A2 2.14762 -0.00138 -0.02497 0.00220 -0.02310 2.12452 A3 2.01762 -0.00106 -0.01733 -0.00802 -0.02426 1.99335 A4 2.10217 0.00197 0.02756 -0.00202 0.02567 2.12784 A5 1.63961 0.00185 0.11399 0.02847 0.14212 1.78173 A6 1.06917 -0.00049 -0.10568 -0.02455 -0.13060 0.93856 A7 2.08243 0.00201 0.00532 0.00076 0.00663 2.08906 A8 2.18826 -0.00163 -0.00577 -0.00133 -0.00819 2.18007 A9 2.01246 -0.00038 0.00046 0.00059 0.00159 2.01405 A10 1.93129 -0.00083 -0.01130 0.00011 -0.01130 1.91999 A11 1.89550 0.00086 0.00925 0.00115 0.01069 1.90620 A12 1.95665 -0.00047 0.00538 -0.00246 0.00262 1.95927 A13 1.87524 -0.00003 -0.00127 0.00087 -0.00046 1.87479 A14 1.90243 0.00135 0.00969 0.00003 0.00980 1.91223 A15 1.90072 -0.00088 -0.01206 0.00045 -0.01153 1.88919 A16 1.90072 -0.00088 -0.01206 0.00045 -0.01154 1.88918 A17 1.90243 0.00135 0.00969 0.00003 0.00981 1.91224 A18 1.95665 -0.00047 0.00535 -0.00245 0.00261 1.95925 A19 1.87525 -0.00003 -0.00126 0.00087 -0.00045 1.87479 A20 1.89550 0.00086 0.00927 0.00114 0.01070 1.90620 A21 1.93129 -0.00083 -0.01130 0.00011 -0.01130 1.91999 A22 2.01245 -0.00038 0.00047 0.00058 0.00159 2.01405 A23 2.18827 -0.00163 -0.00577 -0.00132 -0.00819 2.18008 A24 2.08242 0.00201 0.00532 0.00076 0.00663 2.08905 A25 1.06916 -0.00049 -0.10566 -0.02456 -0.13060 0.93856 A26 1.63963 0.00185 0.11403 0.02846 0.14215 1.78178 A27 2.01760 -0.00106 -0.01740 -0.00798 -0.02430 1.99330 A28 2.10217 0.00197 0.02757 -0.00202 0.02568 2.12786 A29 2.14762 -0.00138 -0.02498 0.00220 -0.02311 2.12451 A30 2.03339 -0.00059 -0.00259 -0.00018 -0.00258 2.03080 D1 0.00486 0.00002 -0.00659 0.00288 -0.00404 0.00082 D2 3.13611 0.00024 0.00388 0.00563 0.00903 -3.13804 D3 -3.13647 0.00030 -0.00349 0.00510 0.00148 -3.13499 D4 -0.00522 0.00051 0.00698 0.00784 0.01455 0.00934 D5 -1.79917 0.00106 0.05661 0.02711 0.08391 -1.71526 D6 1.33208 0.00127 0.06708 0.02986 0.09698 1.42906 D7 -3.09428 -0.00039 -0.03721 -0.02607 -0.06293 3.12598 D8 -0.95129 0.00093 -0.05684 -0.03909 -0.09605 -1.04734 D9 1.17700 0.00095 0.00784 -0.02503 -0.01741 1.15959 D10 1.06062 -0.00042 -0.10190 -0.04012 -0.14156 0.91906 D11 -3.07957 0.00090 -0.12153 -0.05313 -0.17469 3.02893 D12 -0.95128 0.00093 -0.05685 -0.03908 -0.09605 -1.04733 D13 -1.08239 -0.00174 -0.08229 -0.02710 -0.10845 -1.19084 D14 1.06061 -0.00042 -0.10192 -0.04011 -0.14158 0.91903 D15 -3.09429 -0.00039 -0.03724 -0.02606 -0.06294 3.12596 D16 0.11586 0.00046 -0.11322 -0.02692 -0.14017 -0.02432 D17 2.17019 0.00046 -0.11583 -0.02510 -0.14090 2.02929 D18 -2.01200 -0.00036 -0.12129 -0.02532 -0.14650 -2.15850 D19 -3.03571 0.00067 -0.10314 -0.02427 -0.12757 3.11990 D20 -0.98137 0.00068 -0.10574 -0.02246 -0.12830 -1.10967 D21 1.11962 -0.00014 -0.11121 -0.02267 -0.13390 0.98572 D22 -2.98184 0.00022 -0.03100 -0.03161 -0.06292 -3.04475 D23 -0.94087 0.00045 -0.03396 -0.03031 -0.06452 -1.00539 D24 1.20340 0.00003 -0.03783 -0.03179 -0.07020 1.13319 D25 1.15708 0.00064 -0.02714 -0.03012 -0.05724 1.09984 D26 -3.08514 0.00086 -0.03010 -0.02881 -0.05883 3.13921 D27 -0.94087 0.00045 -0.03397 -0.03030 -0.06452 -1.00539 D28 -0.88388 0.00041 -0.02417 -0.03143 -0.05564 -0.93951 D29 1.15709 0.00063 -0.02713 -0.03012 -0.05723 1.09985 D30 -2.98183 0.00022 -0.03100 -0.03161 -0.06292 -3.04475 D31 1.11960 -0.00014 -0.11124 -0.02266 -0.13392 0.98568 D32 -2.01201 -0.00036 -0.12126 -0.02534 -0.14649 -2.15851 D33 -0.98138 0.00068 -0.10577 -0.02245 -0.12832 -1.10970 D34 2.17019 0.00046 -0.11579 -0.02513 -0.14088 2.02930 D35 -3.03572 0.00067 -0.10319 -0.02425 -0.12760 3.11987 D36 0.11585 0.00046 -0.11321 -0.02693 -0.14017 -0.02432 D37 1.33210 0.00127 0.06708 0.02986 0.09698 1.42908 D38 -0.00522 0.00051 0.00691 0.00787 0.01452 0.00929 D39 3.13610 0.00024 0.00380 0.00567 0.00900 -3.13809 D40 -1.79915 0.00106 0.05667 0.02708 0.08394 -1.71521 D41 -3.13648 0.00030 -0.00349 0.00509 0.00148 -3.13500 D42 0.00485 0.00002 -0.00660 0.00289 -0.00404 0.00081 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.450561 0.001800 NO RMS Displacement 0.119843 0.001200 NO Predicted change in Energy=-4.369450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730920 -1.042486 -1.323717 2 1 0 2.167040 -0.819256 -2.278777 3 1 0 1.507707 -2.075638 -1.131032 4 6 0 1.478399 -0.099971 -0.441144 5 1 0 1.711146 0.925216 -0.674186 6 6 0 0.872417 -0.332482 0.921069 7 1 0 0.653581 -1.386664 1.054974 8 1 0 1.591595 -0.049795 1.685571 9 6 0 -0.418962 0.497578 1.138836 10 1 0 -0.743522 0.358531 2.166902 11 1 0 -0.199610 1.551950 1.007304 12 6 0 -1.530024 0.081183 0.206606 13 1 0 -1.804323 -0.959156 0.250698 14 6 0 -2.159240 0.886554 -0.621948 15 1 0 -1.910728 1.928951 -0.699438 16 1 0 -2.946397 0.535483 -1.261718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074409 1.824975 0.000000 4 C 1.315688 2.090094 2.092861 0.000000 5 H 2.072229 2.413656 3.042240 1.076795 0.000000 6 C 2.506032 3.485974 2.766461 1.508941 2.197751 7 H 2.633873 3.704916 2.445984 2.138755 3.074610 8 H 3.171855 4.079126 3.470495 2.130317 2.556050 9 C 3.613579 4.483474 3.935199 2.540351 2.829714 10 H 4.502236 5.442666 4.676492 3.456742 3.797144 11 H 3.986440 4.692758 4.543876 2.764518 2.621296 12 C 3.773364 4.544909 3.958404 3.082695 3.463144 13 H 3.870874 4.710577 3.758357 3.463107 4.094482 14 C 4.398525 4.936757 4.741334 3.773372 3.870931 15 H 4.741389 5.164799 5.282869 3.958462 3.758469 16 H 4.936712 5.386740 5.164695 4.544884 4.710604 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 H 1.087011 1.750641 0.000000 9 C 1.550510 2.169735 2.154269 0.000000 10 H 2.154265 2.496795 2.418922 1.087011 0.000000 11 H 2.169739 3.060337 2.496808 1.084950 1.750645 12 C 2.540334 2.764495 3.456732 1.508939 2.130321 13 H 2.829673 2.621243 3.797112 2.197746 2.556058 14 C 3.613571 3.986420 4.502239 2.506039 3.171868 15 H 3.935228 4.543891 4.676534 2.766486 3.470517 16 H 4.483443 4.692713 5.442650 3.485976 4.079143 11 12 13 14 15 11 H 0.000000 12 C 2.138755 0.000000 13 H 3.074607 1.076795 0.000000 14 C 2.633887 1.315689 2.072226 0.000000 15 H 2.446021 2.092869 3.042243 1.074409 0.000000 16 H 3.704930 2.090090 2.413645 1.073394 1.824972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190716 -0.985741 0.193685 2 1 0 2.676432 -1.804728 -0.301808 3 1 0 2.322412 -0.926600 1.258351 4 6 0 1.468661 -0.107011 -0.467758 5 1 0 1.355558 -0.204024 -1.534193 6 6 0 0.759867 1.071263 0.153677 7 1 0 0.913293 1.072471 1.227725 8 1 0 1.186029 1.991817 -0.236913 9 6 0 -0.759876 1.071273 -0.153671 10 1 0 -1.186025 1.991821 0.236944 11 1 0 -0.913308 1.072500 -1.227717 12 6 0 -1.468656 -0.107015 0.467750 13 1 0 -1.355510 -0.204060 1.534178 14 6 0 -2.190717 -0.985744 -0.193688 15 1 0 -2.322472 -0.926584 -1.258345 16 1 0 -2.676382 -1.804761 0.301808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556363 2.1752996 1.7783469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5884907567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.001806 0.000004 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.000001 -0.014381 -0.000002 Ang= -1.65 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691656994 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105811 0.000465665 -0.000325377 2 1 0.000008921 -0.000220327 0.000005302 3 1 0.000096682 -0.000083149 0.000074503 4 6 -0.000419000 -0.000362566 0.000424105 5 1 -0.000061497 0.000032113 0.000104728 6 6 0.000336196 0.000091161 -0.000092991 7 1 -0.000024974 0.000005419 -0.000118251 8 1 0.000101833 -0.000076208 -0.000044623 9 6 -0.000340596 -0.000093080 0.000069874 10 1 -0.000114148 0.000072441 -0.000008826 11 1 -0.000026333 -0.000023845 -0.000115172 12 6 0.000545072 0.000408255 0.000147907 13 1 0.000100478 -0.000017783 0.000073052 14 6 -0.000024968 -0.000513579 -0.000265042 15 1 -0.000057898 0.000096315 0.000094744 16 1 -0.000013956 0.000219169 -0.000023932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545072 RMS 0.000211084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339677 RMS 0.000099277 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 DE= -2.00D-04 DEPred=-4.37D-05 R= 4.58D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.2853D+00 6.5742D-01 Trust test= 4.58D+00 RLast= 2.19D-01 DXMaxT set to 1.36D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00287 0.01257 0.02097 0.02336 Eigenvalues --- 0.03142 0.03149 0.03486 0.03683 0.03899 Eigenvalues --- 0.04299 0.05366 0.05617 0.05728 0.06602 Eigenvalues --- 0.08157 0.09284 0.09331 0.09957 0.11010 Eigenvalues --- 0.11045 0.12358 0.13222 0.14577 0.16000 Eigenvalues --- 0.16484 0.21865 0.34079 0.36483 0.36539 Eigenvalues --- 0.36698 0.36698 0.36760 0.36823 0.36861 Eigenvalues --- 0.36861 0.36941 0.38400 0.42947 0.45910 Eigenvalues --- 0.48861 0.69408 RFO step: Lambda=-1.19315908D-05 EMin= 6.15819426D-04 Quartic linear search produced a step of 0.07119. Iteration 1 RMS(Cart)= 0.00859712 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00004794 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 -0.00005 -0.00004 -0.00012 -0.00016 2.02826 R2 2.03034 0.00007 0.00003 0.00016 0.00020 2.03053 R3 2.48629 0.00011 -0.00051 0.00014 -0.00037 2.48592 R4 8.31201 -0.00019 -0.01196 0.01739 0.00543 8.31744 R5 2.03485 -0.00001 0.00002 -0.00004 -0.00002 2.03483 R6 2.85148 -0.00034 0.00011 -0.00108 -0.00097 2.85052 R7 2.05026 -0.00001 0.00000 -0.00003 -0.00003 2.05023 R8 2.05415 0.00002 -0.00007 0.00007 0.00000 2.05415 R9 2.93004 0.00020 -0.00055 -0.00003 -0.00058 2.92946 R10 2.05415 0.00002 -0.00007 0.00007 0.00000 2.05415 R11 2.05026 -0.00001 0.00000 -0.00003 -0.00003 2.05023 R12 2.85148 -0.00034 0.00011 -0.00108 -0.00097 2.85051 R13 2.03485 -0.00001 0.00002 -0.00004 -0.00002 2.03483 R14 2.48629 0.00011 -0.00051 0.00013 -0.00037 2.48592 R15 2.03034 0.00007 0.00003 0.00016 0.00020 2.03053 R16 2.02842 -0.00005 -0.00004 -0.00012 -0.00016 2.02826 A1 2.03081 -0.00009 0.00009 -0.00060 -0.00052 2.03029 A2 2.12452 0.00018 0.00101 0.00161 0.00260 2.12711 A3 1.99335 0.00005 0.00011 -0.00356 -0.00344 1.98992 A4 2.12784 -0.00009 -0.00110 -0.00100 -0.00206 2.12578 A5 1.78173 0.00007 -0.00199 0.01282 0.01082 1.79254 A6 0.93856 -0.00001 0.00193 -0.00838 -0.00645 0.93212 A7 2.08906 0.00008 -0.00009 0.00034 0.00025 2.08931 A8 2.18007 0.00009 0.00003 0.00049 0.00052 2.18059 A9 2.01405 -0.00017 0.00006 -0.00083 -0.00077 2.01328 A10 1.91999 -0.00004 0.00040 -0.00095 -0.00056 1.91943 A11 1.90620 -0.00004 -0.00022 0.00047 0.00024 1.90644 A12 1.95927 -0.00006 -0.00038 -0.00115 -0.00153 1.95775 A13 1.87479 0.00000 0.00010 0.00020 0.00030 1.87509 A14 1.91223 0.00003 -0.00033 0.00028 -0.00006 1.91217 A15 1.88919 0.00011 0.00046 0.00125 0.00170 1.89089 A16 1.88918 0.00011 0.00046 0.00125 0.00171 1.89089 A17 1.91224 0.00003 -0.00033 0.00028 -0.00006 1.91218 A18 1.95925 -0.00006 -0.00038 -0.00114 -0.00152 1.95774 A19 1.87479 0.00000 0.00010 0.00020 0.00030 1.87509 A20 1.90620 -0.00004 -0.00022 0.00046 0.00024 1.90644 A21 1.91999 -0.00004 0.00040 -0.00095 -0.00056 1.91944 A22 2.01405 -0.00017 0.00006 -0.00083 -0.00077 2.01328 A23 2.18008 0.00009 0.00003 0.00048 0.00052 2.18060 A24 2.08905 0.00008 -0.00009 0.00035 0.00025 2.08930 A25 0.93856 -0.00001 0.00193 -0.00838 -0.00645 0.93211 A26 1.78178 0.00007 -0.00200 0.01281 0.01081 1.79259 A27 1.99330 0.00005 0.00012 -0.00354 -0.00342 1.98988 A28 2.12786 -0.00009 -0.00110 -0.00101 -0.00207 2.12579 A29 2.12451 0.00018 0.00101 0.00161 0.00260 2.12711 A30 2.03080 -0.00008 0.00009 -0.00059 -0.00052 2.03029 D1 0.00082 0.00002 0.00041 -0.00005 0.00036 0.00118 D2 -3.13804 0.00008 0.00023 -0.00042 -0.00020 -3.13824 D3 -3.13499 -0.00010 0.00048 -0.00303 -0.00255 -3.13753 D4 0.00934 -0.00004 0.00029 -0.00341 -0.00310 0.00623 D5 -1.71526 0.00008 -0.00004 0.01011 0.01006 -1.70520 D6 1.42906 0.00014 -0.00022 0.00974 0.00950 1.43857 D7 3.12598 0.00007 -0.00053 -0.00816 -0.00867 3.11731 D8 -1.04734 -0.00010 -0.00080 -0.01714 -0.01796 -1.06529 D9 1.15959 -0.00012 -0.00207 -0.01081 -0.01289 1.14670 D10 0.91906 0.00010 0.00075 -0.01448 -0.01373 0.90533 D11 3.02893 -0.00007 0.00048 -0.02346 -0.02302 3.00591 D12 -1.04733 -0.00010 -0.00080 -0.01713 -0.01795 -1.06528 D13 -1.19084 0.00026 0.00102 -0.00550 -0.00444 -1.19528 D14 0.91903 0.00010 0.00075 -0.01448 -0.01373 0.90531 D15 3.12596 0.00007 -0.00052 -0.00815 -0.00866 3.11730 D16 -0.02432 -0.00006 0.00205 -0.01030 -0.00825 -0.03257 D17 2.02929 -0.00011 0.00228 -0.01034 -0.00806 2.02123 D18 -2.15850 -0.00004 0.00246 -0.00919 -0.00673 -2.16524 D19 3.11990 0.00000 0.00188 -0.01066 -0.00879 3.11112 D20 -1.10967 -0.00005 0.00210 -0.01070 -0.00860 -1.11827 D21 0.98572 0.00002 0.00228 -0.00955 -0.00727 0.97845 D22 -3.04475 -0.00004 -0.00119 -0.00943 -0.01062 -3.05537 D23 -1.00539 0.00004 -0.00098 -0.00834 -0.00932 -1.01471 D24 1.13319 -0.00003 -0.00098 -0.01013 -0.01111 1.12209 D25 1.09984 0.00002 -0.00119 -0.00763 -0.00883 1.09102 D26 3.13921 0.00010 -0.00099 -0.00654 -0.00753 3.13168 D27 -1.00539 0.00004 -0.00098 -0.00833 -0.00932 -1.01471 D28 -0.93951 -0.00005 -0.00139 -0.00873 -0.01012 -0.94964 D29 1.09985 0.00002 -0.00119 -0.00764 -0.00883 1.09102 D30 -3.04475 -0.00004 -0.00119 -0.00943 -0.01061 -3.05536 D31 0.98568 0.00002 0.00228 -0.00955 -0.00727 0.97841 D32 -2.15851 -0.00004 0.00245 -0.00920 -0.00675 -2.16526 D33 -1.10970 -0.00005 0.00210 -0.01070 -0.00860 -1.11829 D34 2.02930 -0.00011 0.00227 -0.01035 -0.00808 2.02122 D35 3.11987 0.00000 0.00188 -0.01066 -0.00878 3.11109 D36 -0.02432 -0.00006 0.00205 -0.01031 -0.00826 -0.03258 D37 1.42908 0.00014 -0.00022 0.00974 0.00951 1.43859 D38 0.00929 -0.00004 0.00030 -0.00339 -0.00308 0.00621 D39 -3.13809 0.00008 0.00024 -0.00041 -0.00017 -3.13826 D40 -1.71521 0.00008 -0.00005 0.01010 0.01004 -1.70516 D41 -3.13500 -0.00010 0.00048 -0.00303 -0.00254 -3.13754 D42 0.00081 0.00002 0.00041 -0.00005 0.00036 0.00117 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.031966 0.001800 NO RMS Displacement 0.008596 0.001200 NO Predicted change in Energy=-6.932277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730967 -1.046472 -1.321485 2 1 0 2.161728 -0.827264 -2.279811 3 1 0 1.519849 -2.080433 -1.119172 4 6 0 1.472420 -0.101539 -0.443544 5 1 0 1.694230 0.924573 -0.683035 6 6 0 0.873157 -0.331175 0.921559 7 1 0 0.656955 -1.385450 1.058846 8 1 0 1.595023 -0.044994 1.682218 9 6 0 -0.419384 0.496383 1.139774 10 1 0 -0.747882 0.353399 2.166048 11 1 0 -0.201016 1.551450 1.012356 12 6 0 -1.525645 0.082162 0.201713 13 1 0 -1.792680 -0.960434 0.235607 14 6 0 -2.158484 0.890832 -0.620535 15 1 0 -1.916951 1.935892 -0.684472 16 1 0 -2.942286 0.543069 -1.266067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073311 0.000000 3 H 1.074512 1.824698 0.000000 4 C 1.315495 2.091340 2.091589 0.000000 5 H 2.072194 2.416027 3.041494 1.076783 0.000000 6 C 2.505741 3.486444 2.764542 1.508428 2.196767 7 H 2.633322 3.704395 2.443634 2.137893 3.073483 8 H 3.169176 4.078085 3.463589 2.130045 2.558188 9 C 3.614168 4.484166 3.937441 2.538371 2.823711 10 H 4.501913 5.442927 4.675341 3.456396 3.795711 11 H 3.991061 4.698852 4.549215 2.766298 2.619023 12 C 3.768218 4.536710 3.961892 3.072213 3.443839 13 H 3.853314 4.688540 3.750023 3.443809 4.068869 14 C 4.401398 4.936526 4.754702 3.768234 3.853369 15 H 4.754743 5.178393 5.303906 3.961944 3.750119 16 H 4.936497 5.381120 5.178319 4.536705 4.688577 6 7 8 9 10 6 C 0.000000 7 H 1.084936 0.000000 8 H 1.087011 1.750825 0.000000 9 C 1.550204 2.169413 2.155266 0.000000 10 H 2.155264 2.494606 2.425286 1.087011 0.000000 11 H 2.169417 3.060009 2.494615 1.084936 1.750826 12 C 2.538361 2.766280 3.456390 1.508427 2.130046 13 H 2.823682 2.618983 3.795688 2.196765 2.558194 14 C 3.614167 3.991050 4.501917 2.505743 3.169176 15 H 3.937465 4.549226 4.675371 2.764555 3.463592 16 H 4.484151 4.698823 5.442920 3.486443 4.078087 11 12 13 14 15 11 H 0.000000 12 C 2.137894 0.000000 13 H 3.073482 1.076784 0.000000 14 C 2.633331 1.315494 2.072191 0.000000 15 H 2.443656 2.091592 3.041495 1.074512 0.000000 16 H 3.704404 2.091336 2.416017 1.073311 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192340 -0.983626 0.191591 2 1 0 2.673773 -1.807255 -0.300194 3 1 0 2.336719 -0.912581 1.253986 4 6 0 1.462849 -0.110506 -0.468735 5 1 0 1.337527 -0.216069 -1.532978 6 6 0 0.760416 1.072247 0.150165 7 1 0 0.918701 1.077305 1.223480 8 1 0 1.187356 1.989907 -0.246339 9 6 0 -0.760419 1.072252 -0.150157 10 1 0 -1.187355 1.989904 0.246369 11 1 0 -0.918710 1.077329 -1.223471 12 6 0 -1.462840 -0.110515 0.468729 13 1 0 -1.337484 -0.216108 1.532965 14 6 0 -2.192347 -0.983621 -0.191596 15 1 0 -2.336771 -0.912552 -1.253983 16 1 0 -2.673749 -1.807269 0.300188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7633073 2.1776445 1.7797996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6709154660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001034 0.000001 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691664640 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009554 -0.000150849 -0.000090799 2 1 0.000001979 0.000001322 0.000044222 3 1 0.000005000 -0.000097500 -0.000106608 4 6 -0.000171199 0.000185192 0.000116923 5 1 -0.000059859 0.000051186 0.000023423 6 6 0.000312643 -0.000128590 0.000027649 7 1 -0.000018483 -0.000017980 -0.000034443 8 1 -0.000007295 -0.000028320 0.000023265 9 6 -0.000276404 0.000141368 0.000135474 10 1 0.000015296 0.000031520 0.000013570 11 1 0.000001870 0.000011911 -0.000041366 12 6 0.000210826 -0.000171669 0.000061377 13 1 0.000065937 -0.000048867 0.000003772 14 6 -0.000035476 0.000135253 -0.000109225 15 1 -0.000051516 0.000080037 -0.000108270 16 1 0.000016235 0.000005984 0.000041036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312643 RMS 0.000103376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284329 RMS 0.000063507 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 DE= -7.65D-06 DEPred=-6.93D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 2.2853D+00 1.9704D-01 Trust test= 1.10D+00 RLast= 6.57D-02 DXMaxT set to 1.36D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00064 0.00265 0.01253 0.01962 0.02336 Eigenvalues --- 0.03139 0.03141 0.03482 0.03584 0.03654 Eigenvalues --- 0.04163 0.05356 0.05613 0.05896 0.06648 Eigenvalues --- 0.08044 0.09288 0.09930 0.09953 0.11089 Eigenvalues --- 0.11094 0.12484 0.13222 0.14576 0.16000 Eigenvalues --- 0.16378 0.21866 0.33687 0.36483 0.36547 Eigenvalues --- 0.36698 0.36698 0.36760 0.36824 0.36861 Eigenvalues --- 0.36861 0.36940 0.38088 0.43572 0.45901 Eigenvalues --- 0.48861 0.71020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-7.07416685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13007 -0.13007 Iteration 1 RMS(Cart)= 0.00219645 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 -0.00004 -0.00002 -0.00010 -0.00012 2.02815 R2 2.03053 0.00007 0.00003 0.00016 0.00018 2.03072 R3 2.48592 0.00028 -0.00005 0.00021 0.00017 2.48609 R4 8.31744 -0.00007 0.00071 -0.01117 -0.01046 8.30697 R5 2.03483 0.00003 0.00000 0.00007 0.00007 2.03489 R6 2.85052 -0.00002 -0.00013 -0.00011 -0.00023 2.85028 R7 2.05023 0.00002 0.00000 0.00002 0.00001 2.05024 R8 2.05415 0.00000 0.00000 -0.00005 -0.00005 2.05410 R9 2.92946 0.00020 -0.00008 0.00034 0.00027 2.92973 R10 2.05415 0.00000 0.00000 -0.00005 -0.00005 2.05410 R11 2.05023 0.00002 0.00000 0.00002 0.00001 2.05024 R12 2.85051 -0.00002 -0.00013 -0.00011 -0.00023 2.85028 R13 2.03483 0.00003 0.00000 0.00007 0.00006 2.03489 R14 2.48592 0.00028 -0.00005 0.00022 0.00017 2.48609 R15 2.03053 0.00007 0.00003 0.00016 0.00018 2.03072 R16 2.02826 -0.00004 -0.00002 -0.00010 -0.00012 2.02815 A1 2.03029 -0.00004 -0.00007 -0.00043 -0.00050 2.02979 A2 2.12711 -0.00002 0.00034 -0.00021 0.00012 2.12724 A3 1.98992 -0.00006 -0.00045 -0.00104 -0.00148 1.98843 A4 2.12578 0.00006 -0.00027 0.00064 0.00038 2.12616 A5 1.79254 0.00008 0.00141 -0.00018 0.00122 1.79377 A6 0.93212 0.00001 -0.00084 0.00145 0.00061 0.93273 A7 2.08931 0.00008 0.00003 0.00018 0.00021 2.08952 A8 2.18059 -0.00005 0.00007 0.00007 0.00014 2.18073 A9 2.01328 -0.00003 -0.00010 -0.00025 -0.00035 2.01293 A10 1.91943 0.00001 -0.00007 0.00013 0.00006 1.91949 A11 1.90644 0.00004 0.00003 0.00080 0.00083 1.90727 A12 1.95775 -0.00009 -0.00020 -0.00096 -0.00116 1.95659 A13 1.87509 -0.00001 0.00004 0.00028 0.00032 1.87541 A14 1.91217 0.00003 -0.00001 -0.00023 -0.00024 1.91194 A15 1.89089 0.00002 0.00022 0.00004 0.00026 1.89115 A16 1.89089 0.00002 0.00022 0.00004 0.00026 1.89115 A17 1.91218 0.00003 -0.00001 -0.00023 -0.00024 1.91194 A18 1.95774 -0.00009 -0.00020 -0.00096 -0.00115 1.95658 A19 1.87509 -0.00001 0.00004 0.00028 0.00031 1.87541 A20 1.90644 0.00004 0.00003 0.00080 0.00083 1.90727 A21 1.91944 0.00001 -0.00007 0.00013 0.00006 1.91949 A22 2.01328 -0.00003 -0.00010 -0.00025 -0.00035 2.01293 A23 2.18060 -0.00005 0.00007 0.00007 0.00014 2.18074 A24 2.08930 0.00008 0.00003 0.00018 0.00022 2.08952 A25 0.93211 0.00001 -0.00084 0.00144 0.00060 0.93271 A26 1.79259 0.00008 0.00141 -0.00019 0.00121 1.79380 A27 1.98988 -0.00006 -0.00044 -0.00103 -0.00147 1.98841 A28 2.12579 0.00006 -0.00027 0.00064 0.00037 2.12616 A29 2.12711 -0.00002 0.00034 -0.00021 0.00013 2.12724 A30 2.03029 -0.00004 -0.00007 -0.00043 -0.00050 2.02979 D1 0.00118 0.00002 0.00005 0.00096 0.00100 0.00218 D2 -3.13824 0.00005 -0.00003 0.00028 0.00026 -3.13798 D3 -3.13753 0.00000 -0.00033 0.00121 0.00088 -3.13665 D4 0.00623 0.00003 -0.00040 0.00054 0.00014 0.00637 D5 -1.70520 0.00008 0.00131 0.00146 0.00277 -1.70243 D6 1.43857 0.00010 0.00124 0.00079 0.00203 1.44059 D7 3.11731 0.00001 -0.00113 0.00066 -0.00047 3.11684 D8 -1.06529 0.00002 -0.00234 0.00136 -0.00098 -1.06627 D9 1.14670 -0.00001 -0.00168 0.00004 -0.00164 1.14507 D10 0.90533 0.00004 -0.00179 0.00198 0.00019 0.90552 D11 3.00591 0.00006 -0.00299 0.00267 -0.00032 3.00559 D12 -1.06528 0.00002 -0.00233 0.00136 -0.00098 -1.06626 D13 -1.19528 0.00003 -0.00058 0.00128 0.00071 -1.19457 D14 0.90531 0.00004 -0.00179 0.00198 0.00019 0.90550 D15 3.11730 0.00001 -0.00113 0.00066 -0.00046 3.11684 D16 -0.03257 -0.00004 -0.00107 0.00062 -0.00046 -0.03302 D17 2.02123 -0.00002 -0.00105 0.00151 0.00046 2.02169 D18 -2.16524 -0.00002 -0.00088 0.00148 0.00060 -2.16464 D19 3.11112 -0.00001 -0.00114 -0.00003 -0.00117 3.10994 D20 -1.11827 0.00001 -0.00112 0.00086 -0.00026 -1.11853 D21 0.97845 0.00001 -0.00095 0.00083 -0.00012 0.97833 D22 -3.05537 -0.00001 -0.00138 -0.00079 -0.00217 -3.05754 D23 -1.01471 0.00001 -0.00121 -0.00057 -0.00178 -1.01649 D24 1.12209 -0.00002 -0.00144 -0.00121 -0.00266 1.11943 D25 1.09102 0.00002 -0.00115 -0.00014 -0.00129 1.08973 D26 3.13168 0.00004 -0.00098 0.00008 -0.00090 3.13078 D27 -1.01471 0.00001 -0.00121 -0.00057 -0.00178 -1.01649 D28 -0.94964 0.00001 -0.00132 -0.00037 -0.00168 -0.95132 D29 1.09102 0.00002 -0.00115 -0.00014 -0.00129 1.08973 D30 -3.05536 -0.00001 -0.00138 -0.00079 -0.00217 -3.05754 D31 0.97841 0.00001 -0.00095 0.00083 -0.00011 0.97830 D32 -2.16526 -0.00002 -0.00088 0.00147 0.00059 -2.16466 D33 -1.11829 0.00001 -0.00112 0.00086 -0.00026 -1.11856 D34 2.02122 -0.00002 -0.00105 0.00150 0.00045 2.02167 D35 3.11109 -0.00001 -0.00114 -0.00003 -0.00117 3.10992 D36 -0.03258 -0.00004 -0.00107 0.00061 -0.00046 -0.03305 D37 1.43859 0.00010 0.00124 0.00079 0.00202 1.44061 D38 0.00621 0.00003 -0.00040 0.00055 0.00015 0.00636 D39 -3.13826 0.00005 -0.00002 0.00029 0.00027 -3.13799 D40 -1.70516 0.00008 0.00131 0.00145 0.00276 -1.70240 D41 -3.13754 0.00001 -0.00033 0.00122 0.00088 -3.13666 D42 0.00117 0.00002 0.00005 0.00096 0.00100 0.00217 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008512 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-1.270730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728006 -1.046069 -1.321642 2 1 0 2.157223 -0.826840 -2.280586 3 1 0 1.517763 -2.080312 -1.119339 4 6 0 1.470446 -0.101178 -0.443233 5 1 0 1.690622 0.925212 -0.683197 6 6 0 0.873663 -0.330851 0.922813 7 1 0 0.657723 -1.385132 1.060518 8 1 0 1.595915 -0.044023 1.682823 9 6 0 -0.419308 0.496267 1.141153 10 1 0 -0.748409 0.352566 2.167105 11 1 0 -0.201002 1.551411 1.014214 12 6 0 -1.523711 0.081783 0.201218 13 1 0 -1.789454 -0.961212 0.234052 14 6 0 -2.155848 0.890312 -0.621851 15 1 0 -1.915113 1.935675 -0.685476 16 1 0 -2.938514 0.542389 -1.268571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073249 0.000000 3 H 1.074610 1.824444 0.000000 4 C 1.315583 2.091439 2.091968 0.000000 5 H 2.072428 2.416414 3.041919 1.076818 0.000000 6 C 2.505796 3.486445 2.765115 1.508304 2.196449 7 H 2.633468 3.704479 2.444324 2.137831 3.073290 8 H 3.169914 4.078784 3.464779 2.130522 2.558601 9 C 3.613186 4.483015 3.937109 2.537398 2.822065 10 H 4.501129 5.442026 4.674948 3.455874 3.794867 11 H 3.990513 4.698192 4.549243 2.765672 2.617550 12 C 3.763616 4.531470 3.958419 3.068186 3.438822 13 H 3.847064 4.681636 3.744560 3.438796 4.063357 14 C 4.395862 4.929767 4.750528 3.763637 3.847118 15 H 4.750559 5.172986 5.301040 3.958466 3.744644 16 H 4.929749 5.372663 5.172933 4.531478 4.681679 6 7 8 9 10 6 C 0.000000 7 H 1.084942 0.000000 8 H 1.086984 1.751012 0.000000 9 C 1.550345 2.169368 2.155562 0.000000 10 H 2.155560 2.494260 2.426452 1.086984 0.000000 11 H 2.169371 3.059875 2.494266 1.084942 1.751012 12 C 2.537393 2.765662 3.455871 1.508304 2.130523 13 H 2.822045 2.617523 3.794851 2.196447 2.558609 14 C 3.613193 3.990512 4.501137 2.505798 3.169910 15 H 3.937131 4.549256 4.674972 2.765122 3.464772 16 H 4.483013 4.698182 5.442027 3.486445 4.078782 11 12 13 14 15 11 H 0.000000 12 C 2.137832 0.000000 13 H 3.073289 1.076818 0.000000 14 C 2.633473 1.315583 2.072428 0.000000 15 H 2.444336 2.091970 3.041920 1.074610 0.000000 16 H 3.704484 2.091437 2.416409 1.073249 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189576 -0.984494 0.191386 2 1 0 2.669511 -1.809056 -0.300167 3 1 0 2.335253 -0.913294 1.253692 4 6 0 1.460682 -0.110710 -0.468898 5 1 0 1.333452 -0.217063 -1.532870 6 6 0 0.760603 1.073492 0.149598 7 1 0 0.919454 1.079012 1.222834 8 1 0 1.187631 1.990652 -0.247892 9 6 0 -0.760600 1.073494 -0.149590 10 1 0 -1.187626 1.990649 0.247915 11 1 0 -0.919455 1.079029 -1.222826 12 6 0 -1.460672 -0.110718 0.468893 13 1 0 -1.333413 -0.217098 1.532859 14 6 0 -2.189588 -0.984483 -0.191391 15 1 0 -2.335299 -0.913258 -1.253691 16 1 0 -2.669507 -1.809057 0.300158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7547998 2.1825281 1.7821662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7168435772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000139 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666321 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016825 -0.000152762 -0.000000785 2 1 -0.000011803 0.000055336 -0.000007857 3 1 0.000024270 -0.000015951 -0.000048822 4 6 -0.000042097 0.000101423 0.000034331 5 1 -0.000004363 0.000005550 0.000002194 6 6 0.000138597 -0.000108880 0.000033899 7 1 0.000014766 -0.000016013 -0.000016315 8 1 0.000025848 -0.000030850 -0.000011764 9 6 -0.000115222 0.000117344 0.000071794 10 1 -0.000029528 0.000029630 -0.000004496 11 1 -0.000020656 0.000013825 -0.000010969 12 6 0.000055750 -0.000096279 0.000028229 13 1 0.000005030 -0.000005248 0.000000924 14 6 0.000009866 0.000149695 -0.000030930 15 1 -0.000042634 0.000009074 -0.000036087 16 1 0.000009001 -0.000055896 -0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152762 RMS 0.000056996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203257 RMS 0.000034999 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 DE= -1.68D-06 DEPred=-1.27D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.2853D+00 4.1435D-02 Trust test= 1.32D+00 RLast= 1.38D-02 DXMaxT set to 1.36D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00068 0.00276 0.01139 0.01586 0.02336 Eigenvalues --- 0.03131 0.03143 0.03426 0.03485 0.03656 Eigenvalues --- 0.04134 0.05360 0.05615 0.05835 0.06617 Eigenvalues --- 0.08668 0.09290 0.09945 0.09988 0.11008 Eigenvalues --- 0.11087 0.12396 0.13215 0.14582 0.16000 Eigenvalues --- 0.16470 0.21866 0.31849 0.36483 0.36548 Eigenvalues --- 0.36698 0.36698 0.36768 0.36837 0.36861 Eigenvalues --- 0.36861 0.37275 0.37455 0.44258 0.45892 Eigenvalues --- 0.48861 0.67459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-2.55466811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48244 -0.48905 0.00661 Iteration 1 RMS(Cart)= 0.00161010 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00001 -0.00006 0.00008 0.00003 2.02817 R2 2.03072 0.00000 0.00009 -0.00006 0.00003 2.03075 R3 2.48609 0.00011 0.00008 0.00006 0.00014 2.48623 R4 8.30697 -0.00001 -0.00508 -0.00286 -0.00794 8.29903 R5 2.03489 0.00000 0.00003 -0.00001 0.00002 2.03491 R6 2.85028 0.00002 -0.00011 -0.00003 -0.00013 2.85015 R7 2.05024 0.00001 0.00001 0.00001 0.00002 2.05026 R8 2.05410 0.00000 -0.00002 -0.00002 -0.00004 2.05406 R9 2.92973 0.00020 0.00013 0.00051 0.00064 2.93037 R10 2.05410 0.00000 -0.00002 -0.00002 -0.00004 2.05406 R11 2.05024 0.00001 0.00001 0.00001 0.00002 2.05026 R12 2.85028 0.00002 -0.00011 -0.00003 -0.00013 2.85015 R13 2.03489 0.00000 0.00003 -0.00001 0.00002 2.03491 R14 2.48609 0.00011 0.00008 0.00006 0.00014 2.48623 R15 2.03072 0.00000 0.00009 -0.00006 0.00003 2.03075 R16 2.02815 0.00001 -0.00006 0.00008 0.00003 2.02817 A1 2.02979 0.00000 -0.00024 0.00006 -0.00018 2.02961 A2 2.12724 -0.00003 0.00004 -0.00041 -0.00036 2.12688 A3 1.98843 -0.00006 -0.00069 -0.00052 -0.00121 1.98722 A4 2.12616 0.00003 0.00020 0.00034 0.00054 2.12670 A5 1.79377 0.00004 0.00052 -0.00013 0.00039 1.79415 A6 0.93273 0.00002 0.00034 0.00096 0.00129 0.93402 A7 2.08952 0.00002 0.00010 -0.00016 -0.00006 2.08946 A8 2.18073 -0.00003 0.00006 0.00021 0.00028 2.18101 A9 2.01293 0.00001 -0.00016 -0.00006 -0.00022 2.01271 A10 1.91949 0.00000 0.00003 -0.00004 -0.00001 1.91948 A11 1.90727 0.00000 0.00040 -0.00018 0.00022 1.90749 A12 1.95659 -0.00005 -0.00055 -0.00039 -0.00094 1.95565 A13 1.87541 -0.00002 0.00015 -0.00003 0.00012 1.87552 A14 1.91194 0.00003 -0.00011 0.00023 0.00011 1.91205 A15 1.89115 0.00004 0.00011 0.00044 0.00055 1.89170 A16 1.89115 0.00004 0.00011 0.00044 0.00055 1.89170 A17 1.91194 0.00003 -0.00012 0.00023 0.00011 1.91205 A18 1.95658 -0.00005 -0.00055 -0.00039 -0.00094 1.95565 A19 1.87541 -0.00002 0.00015 -0.00003 0.00012 1.87552 A20 1.90727 0.00000 0.00040 -0.00018 0.00022 1.90749 A21 1.91949 0.00000 0.00003 -0.00004 -0.00001 1.91948 A22 2.01293 0.00001 -0.00016 -0.00005 -0.00022 2.01271 A23 2.18074 -0.00003 0.00006 0.00021 0.00028 2.18101 A24 2.08952 0.00002 0.00010 -0.00016 -0.00006 2.08946 A25 0.93271 0.00002 0.00033 0.00096 0.00129 0.93400 A26 1.79380 0.00004 0.00051 -0.00013 0.00038 1.79418 A27 1.98841 -0.00006 -0.00069 -0.00051 -0.00120 1.98721 A28 2.12616 0.00003 0.00019 0.00034 0.00054 2.12670 A29 2.12724 -0.00003 0.00004 -0.00041 -0.00036 2.12687 A30 2.02979 0.00000 -0.00024 0.00006 -0.00018 2.02961 D1 0.00218 -0.00001 0.00048 -0.00028 0.00020 0.00238 D2 -3.13798 0.00000 0.00013 -0.00055 -0.00043 -3.13841 D3 -3.13665 -0.00001 0.00044 -0.00058 -0.00014 -3.13680 D4 0.00637 0.00000 0.00009 -0.00085 -0.00077 0.00560 D5 -1.70243 0.00003 0.00127 -0.00036 0.00091 -1.70152 D6 1.44059 0.00004 0.00091 -0.00063 0.00028 1.44088 D7 3.11684 0.00001 -0.00017 0.00160 0.00143 3.11827 D8 -1.06627 0.00002 -0.00035 0.00196 0.00161 -1.06467 D9 1.14507 0.00001 -0.00070 0.00163 0.00093 1.14599 D10 0.90552 0.00002 0.00018 0.00193 0.00211 0.90763 D11 3.00559 0.00003 0.00000 0.00229 0.00229 3.00788 D12 -1.06626 0.00002 -0.00035 0.00196 0.00161 -1.06465 D13 -1.19457 0.00001 0.00037 0.00156 0.00193 -1.19264 D14 0.90550 0.00002 0.00018 0.00193 0.00211 0.90761 D15 3.11684 0.00001 -0.00016 0.00160 0.00143 3.11827 D16 -0.03302 0.00000 -0.00017 0.00047 0.00030 -0.03272 D17 2.02169 -0.00002 0.00027 0.00029 0.00057 2.02225 D18 -2.16464 0.00000 0.00033 0.00047 0.00080 -2.16383 D19 3.10994 0.00001 -0.00051 0.00021 -0.00030 3.10964 D20 -1.11853 -0.00001 -0.00007 0.00004 -0.00003 -1.11856 D21 0.97833 0.00001 -0.00001 0.00021 0.00020 0.97853 D22 -3.05754 -0.00001 -0.00098 0.00133 0.00036 -3.05718 D23 -1.01649 0.00001 -0.00080 0.00167 0.00087 -1.01562 D24 1.11943 0.00000 -0.00121 0.00151 0.00030 1.11973 D25 1.08973 0.00001 -0.00056 0.00149 0.00093 1.09066 D26 3.13078 0.00003 -0.00038 0.00182 0.00144 3.13222 D27 -1.01649 0.00001 -0.00080 0.00167 0.00087 -1.01562 D28 -0.95132 -0.00002 -0.00075 0.00116 0.00041 -0.95091 D29 1.08973 0.00001 -0.00057 0.00149 0.00093 1.09066 D30 -3.05754 -0.00001 -0.00098 0.00133 0.00036 -3.05718 D31 0.97830 0.00001 -0.00001 0.00021 0.00021 0.97850 D32 -2.16466 0.00000 0.00033 0.00047 0.00080 -2.16386 D33 -1.11856 -0.00001 -0.00007 0.00003 -0.00004 -1.11859 D34 2.02167 -0.00002 0.00027 0.00029 0.00056 2.02223 D35 3.10992 0.00001 -0.00051 0.00021 -0.00030 3.10962 D36 -0.03305 0.00000 -0.00017 0.00046 0.00029 -0.03275 D37 1.44061 0.00004 0.00091 -0.00063 0.00028 1.44090 D38 0.00636 0.00000 0.00009 -0.00085 -0.00076 0.00561 D39 -3.13799 0.00000 0.00013 -0.00055 -0.00042 -3.13841 D40 -1.70240 0.00003 0.00126 -0.00036 0.00090 -1.70150 D41 -3.13666 -0.00001 0.00044 -0.00058 -0.00014 -3.13680 D42 0.00217 -0.00001 0.00048 -0.00028 0.00020 0.00237 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005375 0.001800 NO RMS Displacement 0.001610 0.001200 NO Predicted change in Energy=-5.293040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725967 -1.045216 -1.322114 2 1 0 2.154379 -0.824883 -2.281182 3 1 0 1.515824 -2.079736 -1.121046 4 6 0 1.469789 -0.101009 -0.442453 5 1 0 1.690163 0.925510 -0.681730 6 6 0 0.873778 -0.331240 0.923759 7 1 0 0.657210 -1.385483 1.060844 8 1 0 1.596458 -0.045261 1.683651 9 6 0 -0.419031 0.496796 1.141986 10 1 0 -0.748601 0.353936 2.167881 11 1 0 -0.200410 1.551788 1.014231 12 6 0 -1.522783 0.081710 0.201665 13 1 0 -1.788419 -0.961300 0.235219 14 6 0 -2.154165 0.889329 -0.622995 15 1 0 -1.914035 1.934780 -0.687728 16 1 0 -2.936122 0.540277 -1.269990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073264 0.000000 3 H 1.074626 1.824370 0.000000 4 C 1.315659 2.091311 2.092359 0.000000 5 H 2.072470 2.416116 3.042186 1.076828 0.000000 6 C 2.505979 3.486440 2.765987 1.508233 2.196246 7 H 2.633726 3.704717 2.445373 2.137770 3.073149 8 H 3.170379 4.079092 3.465821 2.130603 2.558555 9 C 3.612562 4.481892 3.937447 2.536820 2.821069 10 H 4.501242 5.441606 4.676261 3.455730 3.794015 11 H 3.989218 4.696099 4.548937 2.764639 2.615869 12 C 3.761149 4.528572 3.956582 3.066555 3.437354 13 H 3.844897 4.679374 3.742776 3.437333 4.062189 14 C 4.391658 4.924598 4.746812 3.761171 3.844947 15 H 4.746834 5.167865 5.297927 3.956622 3.742847 16 H 4.924589 5.366504 5.167830 4.528588 4.679419 6 7 8 9 10 6 C 0.000000 7 H 1.084953 0.000000 8 H 1.086962 1.751077 0.000000 9 C 1.550685 2.169759 2.156252 0.000000 10 H 2.156252 2.495479 2.427579 1.086962 0.000000 11 H 2.169760 3.060269 2.495481 1.084953 1.751077 12 C 2.536819 2.764636 3.455730 1.508233 2.130603 13 H 2.821056 2.615853 3.794005 2.196246 2.558565 14 C 3.612572 3.989225 4.501250 2.505979 3.170370 15 H 3.937466 4.548951 4.676276 2.765987 3.465805 16 H 4.481898 4.696102 5.441611 3.486440 4.079084 11 12 13 14 15 11 H 0.000000 12 C 2.137770 0.000000 13 H 3.073149 1.076828 0.000000 14 C 2.633727 1.315658 2.072470 0.000000 15 H 2.445374 2.092359 3.042185 1.074625 0.000000 16 H 3.704718 2.091310 2.416114 1.073264 1.824371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187479 -0.985481 0.191221 2 1 0 2.666300 -1.810250 -0.301101 3 1 0 2.333556 -0.915483 1.253568 4 6 0 1.459886 -0.110234 -0.468710 5 1 0 1.332676 -0.215866 -1.532768 6 6 0 0.760685 1.074251 0.150064 7 1 0 0.919050 1.079037 1.223386 8 1 0 1.188434 1.991322 -0.246797 9 6 0 -0.760680 1.074251 -0.150056 10 1 0 -1.188430 1.991316 0.246815 11 1 0 -0.919045 1.079048 -1.223378 12 6 0 -1.459876 -0.110243 0.468707 13 1 0 -1.332642 -0.215900 1.532759 14 6 0 -2.187494 -0.985467 -0.191227 15 1 0 -2.333595 -0.915443 -1.253569 16 1 0 -2.666310 -1.810243 0.301090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7480267 2.1856063 1.7835562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7374324971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666930 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029928 -0.000060576 0.000029447 2 1 -0.000014517 0.000042334 -0.000010103 3 1 -0.000007133 0.000018916 -0.000010325 4 6 0.000003129 0.000005396 -0.000049932 5 1 0.000008492 -0.000008536 -0.000010066 6 6 0.000027359 -0.000028255 0.000036468 7 1 -0.000001101 0.000005469 0.000005348 8 1 0.000005291 -0.000003549 0.000000184 9 6 -0.000010490 0.000034357 0.000039921 10 1 -0.000004834 0.000003660 0.000001771 11 1 0.000003410 -0.000004653 0.000005113 12 6 -0.000023415 -0.000012944 -0.000042352 13 1 -0.000012218 0.000007162 -0.000006721 14 6 -0.000016894 0.000065289 0.000029399 15 1 0.000002746 -0.000020444 -0.000009468 16 1 0.000010247 -0.000043625 -0.000008685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065289 RMS 0.000023961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053178 RMS 0.000013434 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 DE= -6.09D-07 DEPred=-5.29D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.07D-02 DXMaxT set to 1.36D+00 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00067 0.00264 0.01223 0.01415 0.02336 Eigenvalues --- 0.02992 0.03145 0.03448 0.03489 0.03660 Eigenvalues --- 0.04046 0.05363 0.05615 0.05768 0.06675 Eigenvalues --- 0.08420 0.09289 0.09897 0.09940 0.11081 Eigenvalues --- 0.11194 0.12693 0.13208 0.14585 0.16000 Eigenvalues --- 0.16878 0.21866 0.30995 0.36483 0.36546 Eigenvalues --- 0.36698 0.36698 0.36778 0.36848 0.36861 Eigenvalues --- 0.36861 0.37231 0.37574 0.43578 0.45887 Eigenvalues --- 0.48861 0.71193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-3.51092393D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22038 -0.23108 -0.04347 0.05416 Iteration 1 RMS(Cart)= 0.00055307 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00001 0.00002 0.00002 0.00004 2.02821 R2 2.03075 -0.00002 -0.00001 -0.00005 -0.00005 2.03069 R3 2.48623 -0.00001 0.00005 -0.00004 0.00001 2.48624 R4 8.29903 0.00001 -0.00193 0.00013 -0.00180 8.29723 R5 2.03491 0.00000 0.00000 -0.00001 -0.00001 2.03490 R6 2.85015 0.00005 0.00003 0.00010 0.00013 2.85028 R7 2.05026 0.00000 0.00001 -0.00002 -0.00002 2.05025 R8 2.05406 0.00000 -0.00001 0.00001 0.00000 2.05406 R9 2.93037 0.00005 0.00017 0.00002 0.00019 2.93056 R10 2.05406 0.00000 -0.00001 0.00001 0.00000 2.05406 R11 2.05026 0.00000 0.00001 -0.00002 -0.00002 2.05025 R12 2.85015 0.00005 0.00003 0.00011 0.00013 2.85028 R13 2.03491 0.00000 0.00000 -0.00001 -0.00001 2.03490 R14 2.48623 -0.00001 0.00005 -0.00004 0.00001 2.48624 R15 2.03075 -0.00002 -0.00001 -0.00005 -0.00005 2.03069 R16 2.02817 0.00001 0.00002 0.00002 0.00004 2.02821 A1 2.02961 0.00002 -0.00001 0.00009 0.00009 2.02970 A2 2.12688 -0.00002 -0.00022 -0.00011 -0.00033 2.12655 A3 1.98722 -0.00003 -0.00006 -0.00041 -0.00048 1.98675 A4 2.12670 0.00000 0.00023 0.00001 0.00024 2.12694 A5 1.79415 0.00000 -0.00051 0.00028 -0.00024 1.79392 A6 0.93402 0.00001 0.00063 -0.00019 0.00044 0.93445 A7 2.08946 -0.00001 -0.00003 -0.00013 -0.00016 2.08931 A8 2.18101 0.00000 0.00003 0.00015 0.00018 2.18120 A9 2.01271 0.00001 0.00000 -0.00002 -0.00003 2.01268 A10 1.91948 0.00000 0.00003 0.00001 0.00003 1.91952 A11 1.90749 0.00000 0.00003 0.00003 0.00006 1.90755 A12 1.95565 -0.00001 -0.00011 -0.00002 -0.00013 1.95551 A13 1.87552 0.00000 0.00001 0.00003 0.00004 1.87556 A14 1.91205 0.00000 0.00003 -0.00009 -0.00006 1.91199 A15 1.89170 0.00001 0.00003 0.00004 0.00007 1.89177 A16 1.89170 0.00001 0.00003 0.00004 0.00007 1.89177 A17 1.91205 0.00000 0.00003 -0.00009 -0.00006 1.91200 A18 1.95565 -0.00001 -0.00011 -0.00002 -0.00013 1.95551 A19 1.87552 0.00000 0.00001 0.00003 0.00004 1.87556 A20 1.90749 0.00000 0.00003 0.00003 0.00006 1.90755 A21 1.91948 0.00000 0.00003 0.00001 0.00003 1.91952 A22 2.01271 0.00001 0.00000 -0.00002 -0.00003 2.01268 A23 2.18101 0.00000 0.00003 0.00015 0.00018 2.18120 A24 2.08946 -0.00001 -0.00003 -0.00013 -0.00016 2.08931 A25 0.93400 0.00001 0.00063 -0.00019 0.00044 0.93444 A26 1.79418 0.00000 -0.00051 0.00028 -0.00024 1.79394 A27 1.98721 -0.00003 -0.00006 -0.00041 -0.00047 1.98674 A28 2.12670 0.00000 0.00023 0.00001 0.00024 2.12694 A29 2.12687 -0.00002 -0.00022 -0.00011 -0.00033 2.12655 A30 2.02961 0.00002 -0.00001 0.00009 0.00008 2.02970 D1 0.00238 -0.00002 0.00001 -0.00026 -0.00025 0.00213 D2 -3.13841 -0.00002 -0.00009 -0.00016 -0.00025 -3.13866 D3 -3.13680 0.00000 0.00010 0.00008 0.00017 -3.13662 D4 0.00560 0.00000 0.00000 0.00017 0.00017 0.00577 D5 -1.70152 0.00000 -0.00037 0.00033 -0.00005 -1.70157 D6 1.44088 0.00000 -0.00047 0.00042 -0.00005 1.44082 D7 3.11827 0.00001 0.00079 -0.00011 0.00068 3.11895 D8 -1.06467 0.00001 0.00134 -0.00026 0.00108 -1.06359 D9 1.14599 0.00001 0.00092 -0.00020 0.00072 1.14672 D10 0.90763 0.00000 0.00121 -0.00017 0.00103 0.90866 D11 3.00788 0.00001 0.00175 -0.00032 0.00143 3.00931 D12 -1.06465 0.00001 0.00134 -0.00026 0.00108 -1.06357 D13 -1.19264 0.00000 0.00066 -0.00002 0.00064 -1.19200 D14 0.90761 0.00000 0.00121 -0.00017 0.00103 0.90865 D15 3.11827 0.00001 0.00079 -0.00011 0.00068 3.11895 D16 -0.03272 0.00000 0.00052 -0.00025 0.00027 -0.03245 D17 2.02225 0.00000 0.00056 -0.00019 0.00037 2.02262 D18 -2.16383 0.00000 0.00054 -0.00013 0.00041 -2.16343 D19 3.10964 0.00000 0.00042 -0.00016 0.00026 3.10991 D20 -1.11856 0.00000 0.00046 -0.00010 0.00036 -1.11820 D21 0.97853 0.00000 0.00044 -0.00004 0.00040 0.97894 D22 -3.05718 -0.00001 0.00068 -0.00061 0.00007 -3.05711 D23 -1.01562 -0.00001 0.00072 -0.00059 0.00012 -1.01550 D24 1.11973 -0.00001 0.00070 -0.00066 0.00004 1.11976 D25 1.09066 0.00000 0.00070 -0.00054 0.00016 1.09081 D26 3.13222 0.00000 0.00073 -0.00052 0.00021 3.13243 D27 -1.01562 -0.00001 0.00072 -0.00059 0.00012 -1.01549 D28 -0.95091 0.00000 0.00066 -0.00055 0.00011 -0.95080 D29 1.09066 0.00000 0.00070 -0.00054 0.00016 1.09081 D30 -3.05718 -0.00001 0.00068 -0.00061 0.00007 -3.05711 D31 0.97850 0.00000 0.00044 -0.00004 0.00040 0.97891 D32 -2.16386 0.00000 0.00054 -0.00013 0.00041 -2.16346 D33 -1.11859 0.00000 0.00046 -0.00010 0.00036 -1.11823 D34 2.02223 0.00000 0.00056 -0.00019 0.00037 2.02259 D35 3.10962 0.00000 0.00042 -0.00016 0.00026 3.10988 D36 -0.03275 0.00000 0.00052 -0.00025 0.00027 -0.03248 D37 1.44090 0.00000 -0.00047 0.00042 -0.00006 1.44084 D38 0.00561 0.00000 0.00000 0.00017 0.00017 0.00577 D39 -3.13841 -0.00002 -0.00009 -0.00016 -0.00025 -3.13866 D40 -1.70150 0.00000 -0.00038 0.00032 -0.00005 -1.70156 D41 -3.13680 0.00000 0.00010 0.00008 0.00017 -3.13662 D42 0.00237 -0.00002 0.00001 -0.00026 -0.00024 0.00213 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-6.771792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725511 -1.044978 -1.322307 2 1 0 2.153687 -0.824051 -2.281368 3 1 0 1.514977 -2.079521 -1.121918 4 6 0 1.469783 -0.101022 -0.442238 5 1 0 1.690548 0.925459 -0.681289 6 6 0 0.873844 -0.331316 0.924070 7 1 0 0.657082 -1.385519 1.061085 8 1 0 1.596577 -0.045483 1.683967 9 6 0 -0.418963 0.496920 1.142281 10 1 0 -0.748584 0.354208 2.168180 11 1 0 -0.200194 1.551854 1.014387 12 6 0 -1.522689 0.081756 0.201853 13 1 0 -1.788589 -0.961170 0.235768 14 6 0 -2.153824 0.889050 -0.623323 15 1 0 -1.913621 1.934407 -0.688832 16 1 0 -2.935545 0.539407 -1.270318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074597 1.824412 0.000000 4 C 1.315664 2.091147 2.092478 0.000000 5 H 2.072378 2.415685 3.042184 1.076823 0.000000 6 C 2.506165 3.486491 2.766467 1.508302 2.196285 7 H 2.634021 3.705005 2.446043 2.137848 3.073197 8 H 3.170694 4.079267 3.466548 2.130706 2.558515 9 C 3.612536 4.481614 3.937609 2.536848 2.821186 10 H 4.501374 5.441502 4.676696 3.455816 3.794096 11 H 3.988987 4.695496 4.548900 2.764521 2.615835 12 C 3.760770 4.527981 3.956121 3.066455 3.437538 13 H 3.844934 4.679349 3.742668 3.437518 4.062605 14 C 4.390704 4.923259 4.745641 3.760792 3.844981 15 H 4.745662 5.166068 5.296646 3.956160 3.742735 16 H 4.923253 5.364841 5.166038 4.527999 4.679393 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086961 1.751093 0.000000 9 C 1.550788 2.169802 2.156392 0.000000 10 H 2.156392 2.495637 2.427755 1.086962 0.000000 11 H 2.169803 3.060272 2.495638 1.084944 1.751093 12 C 2.536848 2.764521 3.455817 1.508302 2.130706 13 H 2.821175 2.615822 3.794089 2.196285 2.558524 14 C 3.612547 3.988996 4.501383 2.506165 3.170685 15 H 3.937628 4.548915 4.676711 2.766468 3.466534 16 H 4.481623 4.695503 5.441509 3.486491 4.079260 11 12 13 14 15 11 H 0.000000 12 C 2.137848 0.000000 13 H 3.073197 1.076823 0.000000 14 C 2.634023 1.315664 2.072378 0.000000 15 H 2.446045 2.092478 3.042184 1.074597 0.000000 16 H 3.705006 2.091147 2.415685 1.073285 1.824412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186997 -0.985803 0.191262 2 1 0 2.665417 -1.810570 -0.301501 3 1 0 2.332775 -0.916551 1.253670 4 6 0 1.459877 -0.110083 -0.468573 5 1 0 1.333066 -0.215414 -1.532703 6 6 0 0.760711 1.074508 0.150205 7 1 0 0.918828 1.079188 1.223555 8 1 0 1.188585 1.991583 -0.246511 9 6 0 -0.760704 1.074508 -0.150197 10 1 0 -1.188580 1.991578 0.246527 11 1 0 -0.918822 1.079197 -1.223547 12 6 0 -1.459868 -0.110090 0.468570 13 1 0 -1.333035 -0.215445 1.532695 14 6 0 -2.187012 -0.985789 -0.191267 15 1 0 -2.332812 -0.916513 -1.253671 16 1 0 -2.665429 -1.810560 0.301490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456827 2.1862276 1.7837380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7360612699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667014 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012215 -0.000006662 0.000000908 2 1 -0.000008105 0.000012406 -0.000001624 3 1 -0.000003167 0.000006430 0.000007863 4 6 0.000004412 -0.000010655 -0.000005316 5 1 0.000005200 -0.000000519 -0.000002353 6 6 -0.000002419 -0.000009871 -0.000000242 7 1 0.000002819 -0.000001087 0.000003625 8 1 0.000001985 -0.000000342 -0.000004908 9 6 0.000001800 0.000009696 -0.000002699 10 1 -0.000003863 -0.000000388 -0.000003637 11 1 -0.000001099 0.000001720 0.000004270 12 6 -0.000006751 0.000010014 -0.000004652 13 1 -0.000005778 0.000000338 0.000000015 14 6 -0.000010667 0.000006888 0.000005022 15 1 0.000006365 -0.000005255 0.000006673 16 1 0.000007052 -0.000012715 -0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012715 RMS 0.000006043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014635 RMS 0.000004213 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 DE= -8.47D-08 DEPred=-6.77D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.89D-03 DXMaxT set to 1.36D+00 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00063 0.00268 0.01213 0.01454 0.02336 Eigenvalues --- 0.03020 0.03146 0.03455 0.03490 0.03662 Eigenvalues --- 0.03777 0.05364 0.05616 0.05776 0.06755 Eigenvalues --- 0.08306 0.09290 0.09759 0.09939 0.11080 Eigenvalues --- 0.11145 0.12605 0.13207 0.14587 0.16000 Eigenvalues --- 0.16520 0.21866 0.30557 0.36483 0.36538 Eigenvalues --- 0.36698 0.36698 0.36778 0.36861 0.36861 Eigenvalues --- 0.36872 0.37209 0.37575 0.42857 0.45887 Eigenvalues --- 0.48861 0.70956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.53980191D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17993 -0.13838 -0.11197 0.07263 -0.00220 Iteration 1 RMS(Cart)= 0.00029050 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00002 -0.00001 0.00000 2.02822 R2 2.03069 0.00000 -0.00002 0.00001 -0.00001 2.03068 R3 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 8.29723 0.00000 0.00009 -0.00089 -0.00080 8.29643 R5 2.03490 0.00000 -0.00001 0.00001 0.00001 2.03491 R6 2.85028 0.00000 0.00003 -0.00001 0.00002 2.85030 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R9 2.93056 0.00001 0.00004 0.00001 0.00005 2.93062 R10 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.85028 0.00000 0.00003 -0.00001 0.00002 2.85030 R13 2.03490 0.00000 -0.00001 0.00001 0.00001 2.03491 R14 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R15 2.03069 0.00000 -0.00002 0.00001 -0.00001 2.03068 R16 2.02821 0.00000 0.00002 -0.00001 0.00000 2.02822 A1 2.02970 0.00001 0.00004 0.00004 0.00009 2.02978 A2 2.12655 0.00000 -0.00008 0.00001 -0.00007 2.12648 A3 1.98675 -0.00001 -0.00004 -0.00005 -0.00009 1.98666 A4 2.12694 0.00000 0.00003 -0.00005 -0.00002 2.12692 A5 1.79392 0.00000 -0.00009 -0.00020 -0.00029 1.79363 A6 0.93445 0.00000 0.00008 0.00021 0.00028 0.93474 A7 2.08931 0.00000 -0.00004 0.00001 -0.00003 2.08927 A8 2.18120 0.00000 0.00004 0.00000 0.00003 2.18123 A9 2.01268 0.00000 0.00001 -0.00001 0.00000 2.01268 A10 1.91952 0.00000 0.00000 0.00003 0.00003 1.91955 A11 1.90755 0.00000 -0.00004 -0.00001 -0.00005 1.90750 A12 1.95551 0.00000 0.00002 -0.00003 -0.00001 1.95550 A13 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A14 1.91199 0.00000 0.00001 0.00001 0.00002 1.91202 A15 1.89177 0.00000 0.00002 -0.00002 0.00001 1.89177 A16 1.89177 0.00000 0.00002 -0.00002 0.00001 1.89177 A17 1.91200 0.00000 0.00001 0.00001 0.00002 1.91202 A18 1.95551 0.00000 0.00001 -0.00003 -0.00001 1.95550 A19 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A20 1.90755 0.00000 -0.00004 -0.00001 -0.00005 1.90750 A21 1.91952 0.00000 0.00000 0.00003 0.00003 1.91955 A22 2.01268 0.00000 0.00001 -0.00001 0.00000 2.01268 A23 2.18120 0.00000 0.00004 0.00000 0.00003 2.18123 A24 2.08931 0.00000 -0.00005 0.00001 -0.00003 2.08927 A25 0.93444 0.00000 0.00008 0.00021 0.00028 0.93472 A26 1.79394 -0.00001 -0.00009 -0.00020 -0.00029 1.79365 A27 1.98674 -0.00001 -0.00004 -0.00005 -0.00009 1.98665 A28 2.12694 0.00000 0.00003 -0.00005 -0.00002 2.12692 A29 2.12655 0.00000 -0.00008 0.00001 -0.00007 2.12648 A30 2.02970 0.00001 0.00004 0.00004 0.00009 2.02978 D1 0.00213 -0.00001 -0.00011 -0.00004 -0.00014 0.00199 D2 -3.13866 -0.00001 -0.00008 -0.00008 -0.00016 -3.13883 D3 -3.13662 0.00000 -0.00004 0.00002 -0.00002 -3.13664 D4 0.00577 0.00000 -0.00002 -0.00002 -0.00004 0.00573 D5 -1.70157 0.00000 -0.00014 -0.00007 -0.00022 -1.70179 D6 1.44082 0.00000 -0.00012 -0.00012 -0.00024 1.44058 D7 3.11895 0.00000 0.00020 0.00007 0.00027 3.11922 D8 -1.06359 0.00000 0.00029 0.00012 0.00041 -1.06317 D9 1.14672 0.00000 0.00026 0.00000 0.00025 1.14697 D10 0.90866 0.00000 0.00023 0.00020 0.00043 0.90909 D11 3.00931 0.00000 0.00032 0.00025 0.00057 3.00988 D12 -1.06357 0.00000 0.00029 0.00012 0.00041 -1.06316 D13 -1.19200 0.00000 0.00013 0.00015 0.00029 -1.19172 D14 0.90865 0.00000 0.00023 0.00020 0.00043 0.90908 D15 3.11895 0.00000 0.00020 0.00007 0.00027 3.11922 D16 -0.03245 0.00000 0.00007 0.00025 0.00033 -0.03213 D17 2.02262 0.00000 0.00004 0.00027 0.00031 2.02294 D18 -2.16343 0.00000 0.00005 0.00023 0.00028 -2.16315 D19 3.10991 0.00000 0.00010 0.00021 0.00031 3.11022 D20 -1.11820 0.00000 0.00006 0.00023 0.00029 -1.11790 D21 0.97894 0.00000 0.00007 0.00019 0.00026 0.97920 D22 -3.05711 0.00000 0.00016 0.00005 0.00021 -3.05690 D23 -1.01550 0.00000 0.00016 0.00006 0.00022 -1.01527 D24 1.11976 0.00000 0.00018 0.00009 0.00027 1.12004 D25 1.09081 0.00000 0.00014 0.00002 0.00016 1.09097 D26 3.13243 0.00000 0.00014 0.00002 0.00017 3.13260 D27 -1.01549 0.00000 0.00016 0.00006 0.00022 -1.01527 D28 -0.95080 0.00000 0.00013 0.00001 0.00014 -0.95066 D29 1.09081 0.00000 0.00014 0.00002 0.00016 1.09097 D30 -3.05711 0.00000 0.00016 0.00005 0.00021 -3.05690 D31 0.97891 0.00000 0.00007 0.00019 0.00026 0.97917 D32 -2.16346 0.00000 0.00005 0.00023 0.00028 -2.16318 D33 -1.11823 0.00000 0.00006 0.00023 0.00030 -1.11793 D34 2.02259 0.00000 0.00004 0.00027 0.00031 2.02291 D35 3.10988 0.00000 0.00010 0.00021 0.00031 3.11019 D36 -0.03248 0.00000 0.00008 0.00025 0.00033 -0.03216 D37 1.44084 0.00000 -0.00012 -0.00012 -0.00024 1.44060 D38 0.00577 0.00000 -0.00002 -0.00002 -0.00004 0.00574 D39 -3.13866 -0.00001 -0.00008 -0.00008 -0.00016 -3.13882 D40 -1.70156 0.00000 -0.00014 -0.00007 -0.00022 -1.70177 D41 -3.13662 0.00000 -0.00004 0.00002 -0.00002 -3.13664 D42 0.00213 -0.00001 -0.00011 -0.00004 -0.00014 0.00199 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.274260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(1,14) 4.3907 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R10 R(9,10) 1.087 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8423 -DE/DX = 0.0 ! ! A3 A(2,1,14) 113.8323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.8645 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.784 -DE/DX = 0.0 ! ! A6 A(4,1,14) 53.5402 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.7084 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9733 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.3183 -DE/DX = 0.0 ! ! A10 A(4,6,7) 109.9802 -DE/DX = 0.0 ! ! A11 A(4,6,8) 109.2947 -DE/DX = 0.0 ! ! A12 A(4,6,9) 112.0426 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.4618 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.5492 -DE/DX = 0.0 ! ! A15 A(8,6,9) 108.3902 -DE/DX = 0.0 ! ! A16 A(6,9,10) 108.3902 -DE/DX = 0.0 ! ! A17 A(6,9,11) 109.5493 -DE/DX = 0.0 ! ! A18 A(6,9,12) 112.0426 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.4617 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.2947 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.9802 -DE/DX = 0.0 ! ! A22 A(9,12,13) 115.3183 -DE/DX = 0.0 ! ! A23 A(9,12,14) 124.9733 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.7084 -DE/DX = 0.0 ! ! A25 A(1,14,12) 53.5392 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.7852 -DE/DX = 0.0 ! ! A27 A(1,14,16) 113.8319 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.8645 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.8423 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.2931 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1221 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.832 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7153 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3306 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -97.493 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 82.5529 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 178.7027 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -60.939 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 65.702 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 52.0624 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.4206 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -60.9383 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -68.2966 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 52.0617 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 178.7027 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -1.8595 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 115.8878 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -123.9552 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 178.1846 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -64.068 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 56.089 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -175.1595 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -58.1836 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 64.1578 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 62.4991 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 179.475 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -58.1836 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -54.4768 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 62.4991 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -175.1595 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 56.0874 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -123.9569 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -64.0696 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 115.8862 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 178.1831 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -1.8612 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 82.5541 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 0.3308 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -179.8319 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -97.4919 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -179.7152 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 0.1221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725511 -1.044978 -1.322307 2 1 0 2.153687 -0.824051 -2.281368 3 1 0 1.514977 -2.079521 -1.121918 4 6 0 1.469783 -0.101022 -0.442238 5 1 0 1.690548 0.925459 -0.681289 6 6 0 0.873844 -0.331316 0.924070 7 1 0 0.657082 -1.385519 1.061085 8 1 0 1.596577 -0.045483 1.683967 9 6 0 -0.418963 0.496920 1.142281 10 1 0 -0.748584 0.354208 2.168180 11 1 0 -0.200194 1.551854 1.014387 12 6 0 -1.522689 0.081756 0.201853 13 1 0 -1.788589 -0.961170 0.235768 14 6 0 -2.153824 0.889050 -0.623323 15 1 0 -1.913621 1.934407 -0.688832 16 1 0 -2.935545 0.539407 -1.270318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074597 1.824412 0.000000 4 C 1.315664 2.091147 2.092478 0.000000 5 H 2.072378 2.415685 3.042184 1.076823 0.000000 6 C 2.506165 3.486491 2.766467 1.508302 2.196285 7 H 2.634021 3.705005 2.446043 2.137848 3.073197 8 H 3.170694 4.079267 3.466548 2.130706 2.558515 9 C 3.612536 4.481614 3.937609 2.536848 2.821186 10 H 4.501374 5.441502 4.676696 3.455816 3.794096 11 H 3.988987 4.695496 4.548900 2.764521 2.615835 12 C 3.760770 4.527981 3.956121 3.066455 3.437538 13 H 3.844934 4.679349 3.742668 3.437518 4.062605 14 C 4.390704 4.923259 4.745641 3.760792 3.844981 15 H 4.745662 5.166068 5.296646 3.956160 3.742735 16 H 4.923253 5.364841 5.166038 4.527999 4.679393 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086961 1.751093 0.000000 9 C 1.550788 2.169802 2.156392 0.000000 10 H 2.156392 2.495637 2.427755 1.086962 0.000000 11 H 2.169803 3.060272 2.495638 1.084944 1.751093 12 C 2.536848 2.764521 3.455817 1.508302 2.130706 13 H 2.821175 2.615822 3.794089 2.196285 2.558524 14 C 3.612547 3.988996 4.501383 2.506165 3.170685 15 H 3.937628 4.548915 4.676711 2.766468 3.466534 16 H 4.481623 4.695503 5.441509 3.486491 4.079260 11 12 13 14 15 11 H 0.000000 12 C 2.137848 0.000000 13 H 3.073197 1.076823 0.000000 14 C 2.634023 1.315664 2.072378 0.000000 15 H 2.446045 2.092478 3.042184 1.074597 0.000000 16 H 3.705006 2.091147 2.415685 1.073285 1.824412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186997 -0.985803 0.191262 2 1 0 2.665417 -1.810570 -0.301501 3 1 0 2.332775 -0.916551 1.253670 4 6 0 1.459877 -0.110083 -0.468573 5 1 0 1.333066 -0.215414 -1.532703 6 6 0 0.760711 1.074508 0.150205 7 1 0 0.918828 1.079188 1.223555 8 1 0 1.188585 1.991583 -0.246511 9 6 0 -0.760704 1.074508 -0.150197 10 1 0 -1.188580 1.991578 0.246527 11 1 0 -0.918822 1.079197 -1.223547 12 6 0 -1.459868 -0.110090 0.468570 13 1 0 -1.333035 -0.215445 1.532695 14 6 0 -2.187012 -0.985789 -0.191267 15 1 0 -2.332812 -0.916513 -1.253671 16 1 0 -2.665429 -1.810560 0.301490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456827 2.1862276 1.7837380 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63627 -0.59998 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35708 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44021 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90496 0.93240 Alpha virt. eigenvalues -- 0.94758 0.94783 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09198 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27925 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40430 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48696 1.62136 1.62818 1.65840 Alpha virt. eigenvalues -- 1.72969 1.76954 1.97846 2.18685 2.25552 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187644 0.396368 0.399976 0.549026 -0.040197 -0.078351 2 H 0.396368 0.467192 -0.021825 -0.051138 -0.002165 0.002631 3 H 0.399976 -0.021825 0.472014 -0.055065 0.002327 -0.001965 4 C 0.549026 -0.051138 -0.055065 5.266729 0.398148 0.267076 5 H -0.040197 -0.002165 0.002327 0.398148 0.461007 -0.041263 6 C -0.078351 0.002631 -0.001965 0.267076 -0.041263 5.458664 7 H 0.001955 0.000056 0.002358 -0.050536 0.002268 0.391221 8 H 0.000531 -0.000064 0.000080 -0.048810 -0.000153 0.387705 9 C 0.000849 -0.000071 0.000001 -0.090300 -0.000405 0.248407 10 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045027 11 H 0.000080 0.000001 0.000004 -0.001258 0.001946 -0.041204 12 C 0.000695 0.000006 0.000027 0.001765 0.000186 -0.090299 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000405 14 C -0.000064 0.000004 0.000000 0.000695 0.000060 0.000849 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001955 0.000531 0.000849 -0.000049 0.000080 0.000695 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 4 C -0.050536 -0.048810 -0.090300 0.003923 -0.001258 0.001765 5 H 0.002268 -0.000153 -0.000405 -0.000024 0.001946 0.000186 6 C 0.391221 0.387705 0.248407 -0.045027 -0.041204 -0.090299 7 H 0.501018 -0.023222 -0.041204 -0.001295 0.002909 -0.001258 8 H -0.023222 0.503800 -0.045027 -0.001408 -0.001295 0.003923 9 C -0.041204 -0.045027 5.458665 0.387705 0.391221 0.267075 10 H -0.001295 -0.001408 0.387705 0.503800 -0.023222 -0.048811 11 H 0.002909 -0.001295 0.391221 -0.023222 0.501018 -0.050536 12 C -0.001258 0.003923 0.267075 -0.048811 -0.050536 5.266728 13 H 0.001946 -0.000024 -0.041264 -0.000153 0.002268 0.398148 14 C 0.000080 -0.000049 -0.078351 0.000531 0.001955 0.549026 15 H 0.000004 0.000000 -0.001965 0.000080 0.002358 -0.055065 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051138 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000405 0.000849 0.000001 -0.000071 7 H 0.001946 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041264 -0.078351 -0.001965 0.002631 10 H -0.000153 0.000531 0.000080 -0.000064 11 H 0.002268 0.001955 0.002358 0.000056 12 C 0.398148 0.549026 -0.055065 -0.051138 13 H 0.461007 -0.040197 0.002327 -0.002165 14 C -0.040197 5.187644 0.399976 0.396368 15 H 0.002327 0.399976 0.472014 -0.021825 16 H -0.002165 0.396368 -0.021825 0.467192 Mulliken charges: 1 1 C -0.418526 2 H 0.209003 3 H 0.202039 4 C -0.190474 5 H 0.218217 6 C -0.457970 7 H 0.213698 8 H 0.224013 9 C -0.457969 10 H 0.224014 11 H 0.213698 12 C -0.190473 13 H 0.218217 14 C -0.418527 15 H 0.202039 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007485 4 C 0.027743 6 C -0.020259 9 C -0.020258 12 C 0.027743 14 C -0.007485 Electronic spatial extent (au): = 735.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7320 YY= -38.3918 ZZ= -36.3688 XY= 0.0000 XZ= 0.6214 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9011 YY= 0.4390 ZZ= 2.4621 XY= 0.0000 XZ= 0.6214 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 1.2424 ZZZ= 0.0000 XYY= 0.0001 XXY= -8.2213 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.8671 YYZ= 0.0001 XYZ= 0.3109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2443 YYYY= -250.2580 ZZZZ= -92.9455 XXXY= 0.0002 XXXZ= 8.4771 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 3.2549 ZZZY= -0.0002 XXYY= -136.6773 XXZZ= -121.0459 YYZZ= -59.6635 XXYZ= 0.0000 YYXZ= -3.8738 ZZXY= -0.0001 N-N= 2.187360612699D+02 E-N=-9.757230904398D+02 KE= 2.312792849703D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|STM13|13-Oct-2015| 0||# opt=modredundant freq hf/3-21g geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,1.725510858,-1.0449781437,-1.32230 71888|H,2.1536870946,-0.8240511678,-2.2813675193|H,1.51497678,-2.07952 07386,-1.1219176461|C,1.4697825388,-0.1010224554,-0.4422377016|H,1.690 5478478,0.9254593445,-0.6812891817|C,0.8738444777,-0.3313156776,0.9240 704594|H,0.6570820211,-1.3855190612,1.0610854816|H,1.5965766171,-0.045 4834579,1.6839673986|C,-0.4189633689,0.4969199129,1.1422809417|H,-0.74 8584357,0.354208029,2.1681799192|H,-0.2001936633,1.5518544239,1.014387 1156|C,-1.5226886592,0.0817557262,0.2018530848|H,-1.7885887293,-0.9611 703268,0.2357678357|C,-2.1538238811,0.8890503194,-0.6233232001|H,-1.91 36209217,1.934406742,-0.6888318917|H,-2.9355446545,0.5394065313,-1.270 3179071||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=1.995e -009|RMSF=6.043e-006|Dipole=0.0320928,0.0116837,0.1457816|Quadrupole=- 1.8737299,1.6119498,0.2617801,0.956484,0.4076781,-0.3135479|PG=C01 [X( C6H10)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:02:04 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.725510858,-1.0449781437,-1.3223071888 H,0,2.1536870946,-0.8240511678,-2.2813675193 H,0,1.51497678,-2.0795207386,-1.1219176461 C,0,1.4697825388,-0.1010224554,-0.4422377016 H,0,1.6905478478,0.9254593445,-0.6812891817 C,0,0.8738444777,-0.3313156776,0.9240704594 H,0,0.6570820211,-1.3855190612,1.0610854816 H,0,1.5965766171,-0.0454834579,1.6839673986 C,0,-0.4189633689,0.4969199129,1.1422809417 H,0,-0.748584357,0.354208029,2.1681799192 H,0,-0.2001936633,1.5518544239,1.0143871156 C,0,-1.5226886592,0.0817557262,0.2018530848 H,0,-1.7885887293,-0.9611703268,0.2357678357 C,0,-2.1538238811,0.8890503194,-0.6233232001 H,0,-1.9136209217,1.934406742,-0.6888318917 H,0,-2.9355446545,0.5394065313,-1.2703179071 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0746 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(1,14) 4.3907 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0768 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5083 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.087 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5508 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.087 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5083 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3157 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.293 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8423 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 113.8323 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.8645 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.784 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 53.5402 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.7084 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.9733 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 115.3183 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 109.9802 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 109.2947 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 112.0426 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 107.4618 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.5492 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 108.3902 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 108.3902 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 109.5493 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 112.0426 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.4617 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.2947 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.9802 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 115.3183 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 124.9733 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 119.7084 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 53.5392 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.7852 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 113.8319 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.8645 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.8423 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 116.2931 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1221 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.832 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.7153 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.3306 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -97.493 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 82.5529 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 178.7027 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -60.939 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 65.702 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 52.0624 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 172.4206 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -60.9383 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -68.2966 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 52.0617 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 178.7027 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -1.8595 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 115.8878 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -123.9552 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 178.1846 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -64.068 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 56.089 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -175.1595 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -58.1836 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 64.1578 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 62.4991 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 179.475 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -58.1836 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -54.4768 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 62.4991 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -175.1595 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 56.0874 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -123.9569 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -64.0696 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 115.8862 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 178.1831 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -1.8612 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 82.5541 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 0.3308 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -179.8319 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -97.4919 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -179.7152 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 0.1221 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725511 -1.044978 -1.322307 2 1 0 2.153687 -0.824051 -2.281368 3 1 0 1.514977 -2.079521 -1.121918 4 6 0 1.469783 -0.101022 -0.442238 5 1 0 1.690548 0.925459 -0.681289 6 6 0 0.873844 -0.331316 0.924070 7 1 0 0.657082 -1.385519 1.061085 8 1 0 1.596577 -0.045483 1.683967 9 6 0 -0.418963 0.496920 1.142281 10 1 0 -0.748584 0.354208 2.168180 11 1 0 -0.200194 1.551854 1.014387 12 6 0 -1.522689 0.081756 0.201853 13 1 0 -1.788589 -0.961170 0.235768 14 6 0 -2.153824 0.889050 -0.623323 15 1 0 -1.913621 1.934407 -0.688832 16 1 0 -2.935545 0.539407 -1.270318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074597 1.824412 0.000000 4 C 1.315664 2.091147 2.092478 0.000000 5 H 2.072378 2.415685 3.042184 1.076823 0.000000 6 C 2.506165 3.486491 2.766467 1.508302 2.196285 7 H 2.634021 3.705005 2.446043 2.137848 3.073197 8 H 3.170694 4.079267 3.466548 2.130706 2.558515 9 C 3.612536 4.481614 3.937609 2.536848 2.821186 10 H 4.501374 5.441502 4.676696 3.455816 3.794096 11 H 3.988987 4.695496 4.548900 2.764521 2.615835 12 C 3.760770 4.527981 3.956121 3.066455 3.437538 13 H 3.844934 4.679349 3.742668 3.437518 4.062605 14 C 4.390704 4.923259 4.745641 3.760792 3.844981 15 H 4.745662 5.166068 5.296646 3.956160 3.742735 16 H 4.923253 5.364841 5.166038 4.527999 4.679393 6 7 8 9 10 6 C 0.000000 7 H 1.084944 0.000000 8 H 1.086961 1.751093 0.000000 9 C 1.550788 2.169802 2.156392 0.000000 10 H 2.156392 2.495637 2.427755 1.086962 0.000000 11 H 2.169803 3.060272 2.495638 1.084944 1.751093 12 C 2.536848 2.764521 3.455817 1.508302 2.130706 13 H 2.821175 2.615822 3.794089 2.196285 2.558524 14 C 3.612547 3.988996 4.501383 2.506165 3.170685 15 H 3.937628 4.548915 4.676711 2.766468 3.466534 16 H 4.481623 4.695503 5.441509 3.486491 4.079260 11 12 13 14 15 11 H 0.000000 12 C 2.137848 0.000000 13 H 3.073197 1.076823 0.000000 14 C 2.634023 1.315664 2.072378 0.000000 15 H 2.446045 2.092478 3.042184 1.074597 0.000000 16 H 3.705006 2.091147 2.415685 1.073285 1.824412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186997 -0.985803 0.191262 2 1 0 2.665417 -1.810570 -0.301501 3 1 0 2.332775 -0.916551 1.253670 4 6 0 1.459877 -0.110083 -0.468573 5 1 0 1.333066 -0.215414 -1.532703 6 6 0 0.760711 1.074508 0.150205 7 1 0 0.918828 1.079188 1.223555 8 1 0 1.188585 1.991583 -0.246511 9 6 0 -0.760704 1.074508 -0.150197 10 1 0 -1.188580 1.991578 0.246527 11 1 0 -0.918822 1.079197 -1.223547 12 6 0 -1.459868 -0.110090 0.468570 13 1 0 -1.333035 -0.215445 1.532695 14 6 0 -2.187012 -0.985789 -0.191267 15 1 0 -2.332812 -0.916513 -1.253671 16 1 0 -2.665429 -1.810560 0.301490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456827 2.1862276 1.7837380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7360612699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\Chair and Boat TS\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667014 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0018 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 canonical form, NReq=4698398. 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= 1.61D+01 2.01D+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= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.57D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.76D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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= 1.75D+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 canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-02 3.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-04 8.44D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 4.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 56.07 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63627 -0.59998 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35708 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44021 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90496 0.93240 Alpha virt. eigenvalues -- 0.94758 0.94783 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09198 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27925 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40430 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48696 1.62136 1.62818 1.65840 Alpha virt. eigenvalues -- 1.72969 1.76954 1.97846 2.18685 2.25552 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187644 0.396368 0.399976 0.549026 -0.040197 -0.078351 2 H 0.396368 0.467192 -0.021825 -0.051138 -0.002165 0.002631 3 H 0.399976 -0.021825 0.472014 -0.055065 0.002327 -0.001965 4 C 0.549026 -0.051138 -0.055065 5.266729 0.398148 0.267076 5 H -0.040197 -0.002165 0.002327 0.398148 0.461007 -0.041263 6 C -0.078351 0.002631 -0.001965 0.267076 -0.041263 5.458664 7 H 0.001955 0.000056 0.002358 -0.050536 0.002268 0.391221 8 H 0.000531 -0.000064 0.000080 -0.048810 -0.000153 0.387705 9 C 0.000849 -0.000071 0.000001 -0.090300 -0.000405 0.248407 10 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045027 11 H 0.000080 0.000001 0.000004 -0.001258 0.001946 -0.041204 12 C 0.000695 0.000006 0.000027 0.001765 0.000186 -0.090299 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000405 14 C -0.000064 0.000004 0.000000 0.000695 0.000060 0.000849 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001955 0.000531 0.000849 -0.000049 0.000080 0.000695 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 4 C -0.050536 -0.048810 -0.090300 0.003923 -0.001258 0.001765 5 H 0.002268 -0.000153 -0.000405 -0.000024 0.001946 0.000186 6 C 0.391221 0.387705 0.248407 -0.045027 -0.041204 -0.090299 7 H 0.501018 -0.023222 -0.041204 -0.001295 0.002909 -0.001258 8 H -0.023222 0.503800 -0.045027 -0.001408 -0.001295 0.003923 9 C -0.041204 -0.045027 5.458665 0.387705 0.391221 0.267075 10 H -0.001295 -0.001408 0.387705 0.503800 -0.023222 -0.048811 11 H 0.002909 -0.001295 0.391221 -0.023222 0.501018 -0.050536 12 C -0.001258 0.003923 0.267075 -0.048811 -0.050536 5.266728 13 H 0.001946 -0.000024 -0.041264 -0.000153 0.002268 0.398148 14 C 0.000080 -0.000049 -0.078351 0.000531 0.001955 0.549026 15 H 0.000004 0.000000 -0.001965 0.000080 0.002358 -0.055065 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051138 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000405 0.000849 0.000001 -0.000071 7 H 0.001946 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041264 -0.078351 -0.001965 0.002631 10 H -0.000153 0.000531 0.000080 -0.000064 11 H 0.002268 0.001955 0.002358 0.000056 12 C 0.398148 0.549026 -0.055065 -0.051138 13 H 0.461007 -0.040197 0.002327 -0.002165 14 C -0.040197 5.187644 0.399976 0.396368 15 H 0.002327 0.399976 0.472014 -0.021825 16 H -0.002165 0.396368 -0.021825 0.467192 Mulliken charges: 1 1 C -0.418526 2 H 0.209003 3 H 0.202039 4 C -0.190474 5 H 0.218217 6 C -0.457970 7 H 0.213698 8 H 0.224013 9 C -0.457969 10 H 0.224014 11 H 0.213698 12 C -0.190473 13 H 0.218217 14 C -0.418527 15 H 0.202039 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007485 4 C 0.027743 6 C -0.020259 9 C -0.020258 12 C 0.027743 14 C -0.007485 APT charges: 1 1 C -0.133329 2 H 0.032785 3 H 0.035493 4 C 0.012784 5 H 0.013584 6 C 0.101880 7 H -0.020674 8 H -0.042523 9 C 0.101880 10 H -0.042524 11 H -0.020674 12 C 0.012784 13 H 0.013585 14 C -0.133329 15 H 0.035493 16 H 0.032785 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065051 4 C 0.026369 6 C 0.038682 9 C 0.038682 12 C 0.026369 14 C -0.065051 Electronic spatial extent (au): = 735.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7320 YY= -38.3918 ZZ= -36.3688 XY= 0.0000 XZ= 0.6214 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9011 YY= 0.4390 ZZ= 2.4621 XY= 0.0000 XZ= 0.6214 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 1.2424 ZZZ= 0.0000 XYY= 0.0001 XXY= -8.2213 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.8671 YYZ= 0.0001 XYZ= 0.3109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2443 YYYY= -250.2580 ZZZZ= -92.9455 XXXY= 0.0002 XXXZ= 8.4771 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 3.2549 ZZZY= -0.0002 XXYY= -136.6773 XXZZ= -121.0459 YYZZ= -59.6635 XXYZ= 0.0000 YYXZ= -3.8738 ZZXY= -0.0001 N-N= 2.187360612699D+02 E-N=-9.757230902133D+02 KE= 2.312792848898D+02 Exact polarizability: 54.755 0.000 59.704 9.377 0.000 53.748 Approx polarizability: 40.428 0.000 50.320 8.603 0.000 50.303 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0664 -0.9688 0.0002 0.0007 0.0008 2.1384 Low frequencies --- 63.8046 98.2885 113.3487 Diagonal vibrational polarizability: 4.0493874 2.1085378 0.7117936 Diagonal vibrational hyperpolarizability: 0.0062453 -88.7326518 0.0015387 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 -- 63.8046 98.2885 113.3487 Red. masses -- 2.4703 2.2025 2.1773 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0308 0.0256 0.0134 Raman Activ -- 17.1671 6.2243 4.3575 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.11 0.03 0.13 0.03 -0.05 -0.11 0.00 0.07 2 1 0.21 0.08 0.07 0.08 0.01 -0.06 -0.23 -0.13 0.16 3 1 0.41 0.29 -0.01 0.39 0.18 -0.09 0.03 0.18 0.04 4 6 -0.01 -0.08 0.03 -0.12 -0.12 0.02 -0.13 -0.07 0.00 5 1 -0.20 -0.26 0.07 -0.37 -0.27 0.07 -0.27 -0.25 0.04 6 6 0.00 -0.04 -0.02 -0.02 -0.07 0.03 0.02 0.07 -0.10 7 1 0.04 0.03 -0.03 -0.01 -0.08 0.03 0.16 0.22 -0.12 8 1 0.00 -0.06 -0.09 0.05 -0.10 0.02 0.00 -0.01 -0.29 9 6 0.00 -0.04 0.02 -0.02 0.07 0.03 -0.02 0.07 0.10 10 1 0.00 -0.06 0.09 0.05 0.10 0.02 0.00 -0.01 0.29 11 1 -0.04 0.03 0.03 -0.01 0.08 0.03 -0.16 0.22 0.12 12 6 0.01 -0.08 -0.03 -0.12 0.12 0.02 0.13 -0.07 0.00 13 1 0.20 -0.26 -0.07 -0.37 0.27 0.07 0.27 -0.25 -0.04 14 6 -0.21 0.11 -0.03 0.13 -0.03 -0.05 0.11 0.00 -0.07 15 1 -0.41 0.29 0.01 0.39 -0.18 -0.09 -0.03 0.18 -0.04 16 1 -0.21 0.08 -0.07 0.08 -0.01 -0.06 0.23 -0.13 -0.16 4 5 6 A A A Frequencies -- 289.7298 386.6072 465.5155 Red. masses -- 2.1464 1.7108 2.1419 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0332 2.8038 0.4523 Raman Activ -- 3.3597 2.1858 5.1089 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.06 -0.03 -0.02 -0.04 -0.07 0.11 0.03 2 1 -0.17 -0.04 -0.19 -0.30 -0.13 -0.12 0.05 0.07 0.23 3 1 0.25 -0.03 -0.10 0.24 0.02 -0.08 -0.20 0.31 0.03 4 6 -0.13 0.00 0.10 -0.03 0.06 0.06 -0.07 -0.01 -0.12 5 1 -0.37 -0.03 0.13 -0.27 -0.04 0.10 -0.07 -0.03 -0.11 6 6 -0.03 0.03 0.14 0.07 0.13 0.01 -0.04 -0.10 0.03 7 1 -0.21 -0.08 0.16 0.17 0.33 -0.01 -0.10 -0.37 0.04 8 1 0.10 0.03 0.27 -0.06 0.09 -0.22 0.02 -0.02 0.28 9 6 0.03 0.03 -0.14 0.07 -0.13 0.01 0.04 -0.10 -0.03 10 1 -0.10 0.03 -0.27 -0.06 -0.09 -0.22 -0.02 -0.02 -0.28 11 1 0.21 -0.08 -0.16 0.17 -0.33 -0.01 0.10 -0.37 -0.04 12 6 0.13 0.00 -0.10 -0.03 -0.06 0.06 0.07 -0.01 0.12 13 1 0.36 -0.03 -0.13 -0.27 0.04 0.10 0.07 -0.03 0.11 14 6 0.01 -0.02 0.06 -0.03 0.02 -0.04 0.07 0.11 -0.03 15 1 -0.25 -0.03 0.10 0.24 -0.02 -0.08 0.20 0.31 -0.03 16 1 0.17 -0.04 0.19 -0.30 0.13 -0.12 -0.05 0.07 -0.23 7 8 9 A A A Frequencies -- 483.7341 683.0665 729.2216 Red. masses -- 2.0144 1.4802 1.4004 Frc consts -- 0.2777 0.4069 0.4388 IR Inten -- 0.2455 8.0854 17.3694 Raman Activ -- 5.1412 22.6720 0.3645 Depolar (P) -- 0.7500 0.7080 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.10 0.03 0.00 0.03 -0.01 0.02 -0.04 0.01 2 1 -0.18 -0.09 0.26 0.38 0.33 -0.14 -0.32 -0.25 0.03 3 1 -0.05 0.39 0.00 -0.24 -0.21 0.04 0.26 0.06 -0.03 4 6 -0.02 0.02 -0.11 -0.12 -0.04 0.05 0.09 0.03 0.00 5 1 -0.19 -0.09 -0.08 0.14 0.16 0.00 -0.08 -0.16 0.04 6 6 0.12 -0.01 0.05 -0.05 -0.02 -0.01 -0.07 0.01 -0.04 7 1 0.14 -0.24 0.04 0.00 0.13 -0.02 -0.28 -0.21 0.00 8 1 0.12 0.06 0.22 0.02 -0.12 -0.17 -0.05 0.13 0.26 9 6 0.12 0.01 0.05 0.05 -0.02 0.01 -0.07 -0.01 -0.04 10 1 0.12 -0.06 0.22 -0.02 -0.12 0.17 -0.05 -0.13 0.26 11 1 0.14 0.24 0.04 0.00 0.13 0.02 -0.28 0.21 0.00 12 6 -0.02 -0.02 -0.11 0.12 -0.04 -0.05 0.09 -0.03 0.00 13 1 -0.19 0.09 -0.08 -0.14 0.16 0.00 -0.08 0.16 0.04 14 6 -0.08 -0.10 0.03 0.00 0.03 0.01 0.02 0.04 0.01 15 1 -0.05 -0.39 0.00 0.24 -0.21 -0.04 0.26 -0.06 -0.03 16 1 -0.18 0.09 0.26 -0.38 0.33 0.14 -0.32 0.25 0.03 10 11 12 A A A Frequencies -- 878.1951 928.9861 1050.9473 Red. masses -- 2.3747 1.9774 1.3512 Frc consts -- 1.0790 1.0055 0.8793 IR Inten -- 0.1835 0.4114 2.9380 Raman Activ -- 15.7815 2.9087 2.2277 Depolar (P) -- 0.2008 0.7500 0.2651 Depolar (U) -- 0.3344 0.8571 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 0.04 -0.06 -0.02 0.01 -0.02 -0.05 2 1 0.33 0.02 0.15 0.09 -0.22 0.29 0.10 -0.15 0.27 3 1 -0.17 0.02 0.03 -0.11 0.21 -0.01 -0.19 0.27 -0.03 4 6 -0.02 -0.12 -0.07 0.06 -0.06 -0.10 0.01 0.00 -0.01 5 1 0.10 -0.05 -0.09 -0.02 -0.02 -0.09 -0.15 0.24 -0.01 6 6 0.08 0.17 0.03 -0.09 0.05 0.11 0.04 -0.03 0.10 7 1 -0.02 -0.12 0.05 0.21 0.24 0.06 0.06 0.33 0.10 8 1 0.38 0.13 0.27 -0.33 0.04 -0.18 -0.04 -0.12 -0.22 9 6 -0.08 0.17 -0.03 -0.09 -0.05 0.11 -0.04 -0.03 -0.10 10 1 -0.38 0.13 -0.27 -0.33 -0.04 -0.18 0.04 -0.12 0.22 11 1 0.02 -0.12 -0.05 0.21 -0.24 0.06 -0.06 0.33 -0.10 12 6 0.02 -0.12 0.07 0.06 0.06 -0.10 -0.01 0.00 0.01 13 1 -0.10 -0.05 0.09 -0.02 0.02 -0.09 0.15 0.24 0.01 14 6 -0.04 -0.06 0.00 0.04 0.06 -0.02 -0.01 -0.02 0.05 15 1 0.17 0.02 -0.03 -0.11 -0.21 -0.01 0.19 0.27 0.03 16 1 -0.33 0.02 -0.15 0.09 0.22 0.29 -0.10 -0.15 -0.27 13 14 15 A A A Frequencies -- 1072.4891 1077.3464 1108.3586 Red. masses -- 1.8485 3.0842 1.2248 Frc consts -- 1.2527 2.1091 0.8865 IR Inten -- 13.1917 0.5970 100.8308 Raman Activ -- 1.3667 13.0207 0.4303 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.05 0.06 0.02 0.08 0.05 -0.01 2 1 -0.42 -0.17 -0.03 -0.06 0.19 -0.20 -0.19 -0.14 0.04 3 1 0.03 -0.02 0.00 0.10 -0.06 0.00 -0.48 -0.34 0.09 4 6 0.04 0.06 0.02 -0.03 0.04 0.05 -0.01 -0.01 0.00 5 1 0.05 0.09 0.01 0.02 0.09 0.05 -0.21 -0.17 0.04 6 6 -0.03 -0.17 0.02 0.27 -0.09 0.02 0.01 0.03 0.00 7 1 0.22 0.12 -0.03 0.37 -0.17 0.01 -0.02 -0.02 0.00 8 1 -0.02 -0.30 -0.30 0.35 -0.14 -0.02 0.01 0.05 0.06 9 6 -0.03 0.17 0.02 -0.27 -0.09 -0.02 0.01 -0.03 0.00 10 1 -0.02 0.30 -0.30 -0.35 -0.14 0.02 0.01 -0.05 0.06 11 1 0.22 -0.12 -0.03 -0.37 -0.17 -0.01 -0.02 0.02 0.00 12 6 0.04 -0.06 0.02 0.03 0.04 -0.05 -0.01 0.01 0.00 13 1 0.05 -0.09 0.01 -0.02 0.09 -0.05 -0.21 0.17 0.04 14 6 0.01 -0.06 0.00 0.05 0.06 -0.02 0.08 -0.05 -0.01 15 1 0.03 0.02 0.00 -0.10 -0.06 0.00 -0.48 0.34 0.09 16 1 -0.42 0.17 -0.03 0.06 0.19 0.20 -0.19 0.14 0.04 16 17 18 A A A Frequencies -- 1110.7223 1158.9200 1163.0565 Red. masses -- 1.2526 1.2154 1.1878 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.1017 0.9514 0.6490 Raman Activ -- 2.8417 0.2470 8.5818 Depolar (P) -- 0.7497 0.7500 0.6731 Depolar (U) -- 0.8570 0.8571 0.8046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.01 0.04 -0.01 -0.05 -0.04 -0.03 0.01 2 1 0.29 0.18 -0.04 -0.10 -0.25 0.24 0.32 0.21 -0.05 3 1 0.46 0.33 -0.09 -0.11 0.23 -0.04 -0.13 -0.08 0.02 4 6 0.01 0.00 0.00 -0.05 -0.02 0.04 0.06 0.04 -0.01 5 1 0.16 0.12 -0.03 0.14 0.40 -0.02 -0.46 -0.31 0.09 6 6 -0.01 0.00 0.00 0.02 0.02 -0.02 0.01 -0.01 0.01 7 1 -0.03 0.01 0.00 -0.28 0.08 0.03 0.04 0.02 0.00 8 1 -0.04 0.01 -0.01 0.17 -0.04 0.02 -0.07 0.04 0.02 9 6 0.01 0.00 0.00 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.04 0.01 0.01 0.17 0.04 0.02 0.07 0.04 -0.02 11 1 0.03 0.01 0.00 -0.28 -0.08 0.03 -0.04 0.02 0.00 12 6 -0.01 0.00 0.00 -0.05 0.02 0.04 -0.06 0.04 0.01 13 1 -0.16 0.12 0.03 0.14 -0.40 -0.02 0.46 -0.31 -0.09 14 6 0.08 -0.06 -0.01 0.04 0.01 -0.05 0.04 -0.03 -0.01 15 1 -0.46 0.33 0.09 -0.11 -0.23 -0.04 0.13 -0.08 -0.02 16 1 -0.29 0.18 0.04 -0.10 0.25 0.24 -0.32 0.21 0.05 19 20 21 A A A Frequencies -- 1181.0183 1306.2800 1376.2847 Red. masses -- 1.3554 1.9529 1.1610 Frc consts -- 1.1139 1.9634 1.2957 IR Inten -- 6.9661 0.0130 0.5804 Raman Activ -- 1.6346 1.7016 21.3667 Depolar (P) -- 0.7500 0.6006 0.3739 Depolar (U) -- 0.8571 0.7505 0.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 0.03 -0.05 -0.05 -0.02 0.01 0.00 2 1 -0.30 -0.06 -0.12 0.16 -0.15 0.25 -0.05 0.00 -0.03 3 1 0.18 -0.15 0.02 -0.18 0.23 -0.03 0.02 0.04 -0.01 4 6 -0.06 -0.07 -0.03 -0.02 0.06 0.11 0.05 0.02 -0.01 5 1 0.49 0.03 -0.11 -0.18 0.27 0.11 -0.04 -0.05 0.01 6 6 0.00 0.05 0.01 0.01 -0.01 -0.14 -0.06 0.00 -0.02 7 1 0.17 -0.11 -0.01 -0.07 -0.30 -0.12 -0.12 0.06 -0.01 8 1 -0.11 0.11 0.05 0.10 0.06 0.14 0.58 -0.34 -0.10 9 6 0.00 -0.05 0.01 -0.01 -0.01 0.14 0.06 0.00 0.02 10 1 -0.11 -0.11 0.05 -0.10 0.06 -0.14 -0.58 -0.34 0.10 11 1 0.17 0.11 -0.01 0.07 -0.30 0.12 0.12 0.06 0.01 12 6 -0.06 0.07 -0.03 0.02 0.06 -0.11 -0.05 0.02 0.01 13 1 0.49 -0.03 -0.11 0.18 0.27 -0.11 0.04 -0.05 -0.01 14 6 0.03 -0.04 0.03 -0.03 -0.05 0.05 0.02 0.01 0.00 15 1 0.18 0.15 0.02 0.18 0.23 0.03 -0.02 0.04 0.01 16 1 -0.30 0.06 -0.12 -0.16 -0.15 -0.25 0.05 0.00 0.03 22 23 24 A A A Frequencies -- 1387.0037 1464.0298 1465.1687 Red. masses -- 1.3262 1.2618 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6758 0.0427 1.3033 Raman Activ -- 11.2489 21.4641 25.8918 Depolar (P) -- 0.7500 0.3110 0.7500 Depolar (U) -- 0.8571 0.4745 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 0.02 -0.02 0.08 -0.02 0.01 -0.08 2 1 0.10 -0.10 0.16 0.00 -0.01 0.03 0.00 -0.01 -0.01 3 1 -0.07 0.09 -0.01 0.19 -0.25 0.07 -0.17 0.24 -0.08 4 6 -0.03 0.04 0.07 -0.01 0.00 -0.06 0.01 0.01 0.06 5 1 -0.01 0.09 0.07 -0.34 0.47 -0.07 0.35 -0.49 0.07 6 6 -0.02 -0.01 -0.06 -0.03 0.01 0.00 -0.01 0.01 0.02 7 1 0.45 -0.36 -0.13 0.19 -0.08 -0.03 0.01 0.05 0.02 8 1 -0.20 0.13 0.06 0.04 -0.02 0.00 0.13 -0.06 0.01 9 6 -0.02 0.01 -0.06 0.03 0.01 0.00 -0.01 -0.01 0.02 10 1 -0.20 -0.13 0.06 -0.04 -0.02 0.00 0.13 0.06 0.01 11 1 0.45 0.36 -0.13 -0.19 -0.08 0.03 0.01 -0.05 0.02 12 6 -0.03 -0.04 0.07 0.01 0.00 0.06 0.01 -0.01 0.06 13 1 -0.01 -0.09 0.07 0.34 0.47 0.07 0.35 0.49 0.07 14 6 0.02 0.04 -0.03 -0.02 -0.02 -0.08 -0.02 -0.01 -0.08 15 1 -0.07 -0.09 -0.01 -0.19 -0.25 -0.07 -0.17 -0.24 -0.08 16 1 0.10 0.10 0.16 0.00 -0.01 -0.03 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1484.1683 1511.4996 1614.4071 Red. masses -- 1.2420 1.3229 1.1718 Frc consts -- 1.6118 1.7808 1.7994 IR Inten -- 1.0459 1.4568 2.2860 Raman Activ -- 6.8591 3.4789 11.1011 Depolar (P) -- 0.4939 0.7500 0.1591 Depolar (U) -- 0.6612 0.8571 0.2745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 2 1 0.04 -0.06 0.09 -0.02 0.04 -0.06 0.18 -0.15 0.40 3 1 -0.01 0.04 -0.02 -0.09 0.09 -0.01 0.23 -0.34 -0.01 4 6 -0.01 0.03 0.03 -0.01 -0.02 0.03 -0.04 0.06 -0.02 5 1 0.13 -0.15 0.03 0.06 -0.04 0.03 0.10 -0.16 -0.02 6 6 -0.07 0.02 0.05 0.08 -0.08 -0.01 0.02 0.00 0.01 7 1 0.62 -0.20 -0.05 -0.24 0.12 0.03 -0.16 -0.09 0.03 8 1 0.04 -0.06 -0.01 -0.57 0.24 0.04 -0.01 -0.07 -0.17 9 6 0.07 0.02 -0.05 0.08 0.08 -0.01 -0.02 0.00 -0.01 10 1 -0.04 -0.06 0.01 -0.57 -0.24 0.04 0.01 -0.07 0.17 11 1 -0.62 -0.20 0.05 -0.24 -0.12 0.03 0.16 -0.09 -0.03 12 6 0.01 0.03 -0.03 -0.01 0.02 0.03 0.04 0.06 0.02 13 1 -0.13 -0.15 -0.03 0.06 0.04 0.03 -0.10 -0.16 0.02 14 6 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 0.02 15 1 0.01 0.04 0.02 -0.09 -0.09 -0.01 -0.23 -0.34 0.01 16 1 -0.04 -0.06 -0.09 -0.02 -0.04 -0.06 -0.18 -0.15 -0.40 28 29 30 A A A Frequencies -- 1617.7055 1645.5634 1650.0005 Red. masses -- 1.1927 1.0836 1.1031 Frc consts -- 1.8389 1.7287 1.7695 IR Inten -- 3.0653 15.8064 1.3084 Raman Activ -- 16.5140 17.8179 12.1486 Depolar (P) -- 0.7500 0.7500 0.6451 Depolar (U) -- 0.8571 0.8571 0.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 2 1 -0.19 0.16 -0.43 0.01 -0.01 0.02 -0.05 0.05 -0.13 3 1 -0.24 0.36 0.02 0.02 -0.02 0.00 -0.08 0.10 0.01 4 6 0.05 -0.07 0.02 -0.01 0.00 0.00 0.02 -0.01 0.00 5 1 -0.11 0.18 0.02 0.00 0.02 -0.01 -0.05 0.04 0.00 6 6 -0.02 0.02 -0.01 -0.02 -0.04 -0.03 0.01 0.05 0.03 7 1 0.11 -0.05 -0.02 0.21 0.45 -0.05 -0.14 -0.46 0.04 8 1 0.03 0.02 0.05 0.11 0.13 0.46 -0.12 -0.11 -0.44 9 6 -0.02 -0.02 -0.01 -0.02 0.04 -0.03 -0.01 0.05 -0.03 10 1 0.03 -0.02 0.05 0.11 -0.13 0.46 0.12 -0.11 0.44 11 1 0.11 0.05 -0.02 0.21 -0.45 -0.05 0.14 -0.46 -0.04 12 6 0.05 0.07 0.02 -0.01 0.00 0.00 -0.02 -0.01 0.00 13 1 -0.11 -0.18 0.02 0.00 -0.02 -0.01 0.05 0.04 0.00 14 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 -0.24 -0.36 0.02 0.02 0.02 0.00 0.08 0.10 -0.01 16 1 -0.19 -0.16 -0.43 0.01 0.01 0.02 0.05 0.05 0.13 31 32 33 A A A Frequencies -- 1858.1480 1858.6500 3184.2736 Red. masses -- 4.0298 4.0954 1.0616 Frc consts -- 8.1978 8.3357 6.3423 IR Inten -- 8.7283 6.5700 15.8706 Raman Activ -- 12.3726 31.8308 44.2264 Depolar (P) -- 0.7500 0.0253 0.7500 Depolar (U) -- 0.8571 0.0493 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.17 -0.12 0.14 -0.17 0.12 0.00 0.00 0.00 2 1 0.03 0.04 0.33 -0.03 -0.05 -0.33 0.00 0.00 0.00 3 1 0.17 -0.29 -0.17 -0.17 0.29 0.17 0.00 0.00 0.01 4 6 0.15 -0.20 0.10 -0.16 0.20 -0.10 0.00 0.00 0.00 5 1 -0.13 0.23 0.13 0.13 -0.22 -0.13 0.00 0.00 0.00 6 6 -0.02 0.02 -0.01 0.02 -0.03 0.01 0.02 0.04 0.00 7 1 0.09 -0.07 -0.02 -0.06 0.10 0.01 -0.04 0.01 -0.30 8 1 -0.05 0.06 0.05 0.06 -0.06 -0.02 -0.24 -0.54 0.24 9 6 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 0.02 -0.04 0.00 10 1 -0.05 -0.06 0.05 -0.06 -0.06 0.02 -0.24 0.54 0.24 11 1 0.09 0.08 -0.02 0.06 0.10 -0.01 -0.04 -0.01 -0.30 12 6 0.15 0.20 0.10 0.16 0.20 0.10 0.00 0.00 0.00 13 1 -0.13 -0.23 0.13 -0.13 -0.22 0.13 0.00 0.00 0.00 14 6 -0.14 -0.17 -0.12 -0.14 -0.17 -0.12 0.00 0.00 0.00 15 1 0.17 0.29 -0.17 0.17 0.29 -0.17 0.00 0.00 0.01 16 1 0.03 -0.04 0.33 0.03 -0.05 0.33 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3197.8816 3224.9155 3241.3078 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7523 6.8007 IR Inten -- 51.7606 7.0393 27.2894 Raman Activ -- 185.3631 103.8890 24.5385 Depolar (P) -- 0.0849 0.7468 0.7500 Depolar (U) -- 0.1566 0.8551 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.01 0.01 0.00 0.06 -0.02 -0.01 -0.11 6 6 -0.02 -0.04 -0.02 -0.01 -0.03 0.06 0.00 0.02 -0.06 7 1 0.05 -0.01 0.40 -0.08 0.00 -0.57 0.09 0.00 0.63 8 1 0.22 0.49 -0.22 0.16 0.34 -0.14 -0.12 -0.24 0.10 9 6 0.02 -0.04 0.02 0.01 -0.03 -0.06 0.00 -0.02 -0.06 10 1 -0.22 0.49 0.22 -0.16 0.34 0.14 -0.12 0.24 0.10 11 1 -0.05 -0.01 -0.40 0.08 0.00 0.57 0.09 0.00 0.63 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.02 0.01 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 3303.2040 3304.9038 3316.4583 Red. masses -- 1.0702 1.0687 1.0854 Frc consts -- 6.8798 6.8776 7.0337 IR Inten -- 2.0906 37.2134 6.4067 Raman Activ -- 21.0541 20.8082 6.2793 Depolar (P) -- 0.5665 0.7500 0.7500 Depolar (U) -- 0.7233 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.02 0.02 -0.01 0.02 -0.02 0.03 2 1 0.15 -0.26 -0.16 0.16 -0.28 -0.17 -0.11 0.20 0.12 3 1 0.04 0.02 0.30 0.04 0.02 0.31 -0.06 -0.03 -0.46 4 6 0.00 -0.01 -0.04 0.00 -0.01 -0.04 -0.01 0.00 -0.04 5 1 0.06 0.05 0.53 0.06 0.05 0.50 0.05 0.04 0.45 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.04 0.01 0.00 0.09 0.01 0.00 0.05 8 1 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 11 1 0.00 0.00 -0.04 0.01 0.00 0.09 0.01 0.00 0.05 12 6 0.00 -0.01 0.04 0.00 0.01 -0.04 -0.01 0.00 -0.04 13 1 -0.06 0.05 -0.53 0.06 -0.05 0.50 0.05 -0.04 0.45 14 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.03 15 1 -0.04 0.02 -0.30 0.04 -0.02 0.31 -0.06 0.03 -0.46 16 1 -0.15 -0.26 0.16 0.16 0.28 -0.17 -0.11 -0.20 0.12 40 41 42 A A A Frequencies -- 3316.5669 3385.4374 3385.8200 Red. masses -- 1.0836 1.1138 1.1138 Frc consts -- 7.0227 7.5215 7.5229 IR Inten -- 2.5889 9.9935 32.0199 Raman Activ -- 224.2666 78.1803 48.4371 Depolar (P) -- 0.1382 0.5332 0.7500 Depolar (U) -- 0.2429 0.6955 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.02 0.04 0.05 0.02 -0.04 -0.05 2 1 0.12 -0.21 -0.13 0.25 -0.42 -0.25 -0.25 0.42 0.25 3 1 0.06 0.03 0.47 -0.06 -0.02 -0.42 0.06 0.02 0.42 4 6 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 -0.05 -0.04 -0.43 -0.02 -0.01 -0.12 0.02 0.01 0.12 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 8 1 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 12 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.05 -0.04 0.43 0.02 -0.01 0.11 0.02 -0.01 0.12 14 6 0.02 0.02 0.03 0.02 0.04 -0.05 0.02 0.04 -0.05 15 1 -0.06 0.03 -0.47 0.06 -0.02 0.42 0.06 -0.02 0.42 16 1 -0.12 -0.21 0.13 -0.25 -0.42 0.25 -0.25 -0.42 0.25 ------------------- - 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 -- 314.10387 825.504721011.77480 X 0.99996 0.00000 0.00923 Y 0.00000 1.00000 0.00000 Z -0.00923 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27575 0.10492 0.08561 Rotational constants (GHZ): 5.74568 2.18623 1.78374 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.80 141.42 163.08 416.86 556.24 (Kelvin) 669.77 695.98 982.78 1049.19 1263.53 1336.60 1512.08 1543.07 1550.06 1594.68 1598.08 1667.43 1673.38 1699.22 1879.44 1980.16 1995.59 2106.41 2108.05 2135.38 2174.71 2322.77 2327.51 2367.60 2373.98 2673.46 2674.18 4581.45 4601.03 4639.93 4663.51 4752.57 4755.01 4771.64 4771.79 4870.88 4871.43 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121538 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.367 16.475 Vibration 1 0.597 1.972 4.336 Vibration 2 0.604 1.950 3.488 Vibration 3 0.607 1.938 3.211 Vibration 4 0.686 1.693 1.476 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.124828D-55 -55.903688 -128.722998 Total V=0 0.284641D+15 14.454298 33.282251 Vib (Bot) 0.232933D-68 -68.632770 -158.032793 Vib (Bot) 1 0.323501D+01 0.509876 1.174032 Vib (Bot) 2 0.208870D+01 0.319876 0.736542 Vib (Bot) 3 0.180561D+01 0.256625 0.590900 Vib (Bot) 4 0.660137D+00 -0.180366 -0.415307 Vib (Bot) 5 0.465501D+00 -0.332080 -0.764642 Vib (Bot) 6 0.363704D+00 -0.439252 -1.011414 Vib (Bot) 7 0.344632D+00 -0.462645 -1.065279 Vib (V=0) 0.531148D+02 1.725216 3.972456 Vib (V=0) 1 0.377342D+01 0.576735 1.327982 Vib (V=0) 2 0.264771D+01 0.422871 0.973696 Vib (V=0) 3 0.237356D+01 0.375401 0.864392 Vib (V=0) 4 0.132812D+01 0.123237 0.283764 Vib (V=0) 5 0.118315D+01 0.073039 0.168178 Vib (V=0) 6 0.111829D+01 0.048554 0.111800 Vib (V=0) 7 0.110727D+01 0.044252 0.101893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183352D+06 5.263285 12.119161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012213 -0.000006659 0.000000911 2 1 -0.000008107 0.000012406 -0.000001625 3 1 -0.000003166 0.000006430 0.000007863 4 6 0.000004416 -0.000010658 -0.000005320 5 1 0.000005198 -0.000000519 -0.000002353 6 6 -0.000002416 -0.000009872 -0.000000243 7 1 0.000002819 -0.000001087 0.000003626 8 1 0.000001984 -0.000000341 -0.000004906 9 6 0.000001797 0.000009697 -0.000002699 10 1 -0.000003862 -0.000000387 -0.000003635 11 1 -0.000001099 0.000001720 0.000004271 12 6 -0.000006756 0.000010016 -0.000004655 13 1 -0.000005776 0.000000338 0.000000014 14 6 -0.000010663 0.000006885 0.000005024 15 1 0.000006364 -0.000005255 0.000006674 16 1 0.000007054 -0.000012714 -0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012714 RMS 0.000006044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014639 RMS 0.000004213 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00062 0.00154 0.00213 0.00936 0.01333 Eigenvalues --- 0.01747 0.02581 0.02664 0.03036 0.03160 Eigenvalues --- 0.03192 0.03839 0.05122 0.05365 0.06941 Eigenvalues --- 0.07001 0.07440 0.07589 0.08652 0.09410 Eigenvalues --- 0.10489 0.10542 0.13171 0.13724 0.14915 Eigenvalues --- 0.14946 0.22748 0.25788 0.30565 0.30687 Eigenvalues --- 0.36205 0.36293 0.37256 0.37405 0.38759 Eigenvalues --- 0.38890 0.39304 0.39346 0.39931 0.39940 Eigenvalues --- 0.67453 0.71477 Angle between quadratic step and forces= 78.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031457 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R3 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 8.29723 0.00000 0.00000 -0.00094 -0.00094 8.29629 R5 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R6 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.93056 0.00001 0.00000 0.00006 0.00006 2.93062 R10 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R13 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R14 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R16 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02970 0.00001 0.00000 0.00011 0.00011 2.02981 A2 2.12655 0.00000 0.00000 -0.00007 -0.00007 2.12648 A3 1.98675 -0.00001 0.00000 -0.00013 -0.00013 1.98662 A4 2.12694 0.00000 0.00000 -0.00004 -0.00004 2.12690 A5 1.79392 0.00000 0.00000 -0.00032 -0.00032 1.79360 A6 0.93445 0.00000 0.00000 0.00031 0.00031 0.93476 A7 2.08931 0.00000 0.00000 -0.00004 -0.00004 2.08927 A8 2.18120 0.00000 0.00000 0.00004 0.00004 2.18124 A9 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A10 1.91952 0.00000 0.00000 0.00004 0.00004 1.91956 A11 1.90755 0.00000 0.00000 -0.00005 -0.00005 1.90751 A12 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A13 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87555 A14 1.91199 0.00000 0.00000 0.00002 0.00002 1.91201 A15 1.89177 0.00000 0.00000 -0.00001 -0.00001 1.89176 A16 1.89177 0.00000 0.00000 -0.00001 -0.00001 1.89176 A17 1.91200 0.00000 0.00000 0.00002 0.00002 1.91201 A18 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A19 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87555 A20 1.90755 0.00000 0.00000 -0.00005 -0.00005 1.90751 A21 1.91952 0.00000 0.00000 0.00004 0.00004 1.91956 A22 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A23 2.18120 0.00000 0.00000 0.00004 0.00004 2.18124 A24 2.08931 0.00000 0.00000 -0.00004 -0.00004 2.08927 A25 0.93444 0.00000 0.00000 0.00032 0.00032 0.93476 A26 1.79394 -0.00001 0.00000 -0.00034 -0.00034 1.79360 A27 1.98674 -0.00001 0.00000 -0.00012 -0.00012 1.98662 A28 2.12694 0.00000 0.00000 -0.00004 -0.00004 2.12690 A29 2.12655 0.00000 0.00000 -0.00007 -0.00007 2.12648 A30 2.02970 0.00001 0.00000 0.00011 0.00011 2.02981 D1 0.00213 -0.00001 0.00000 -0.00018 -0.00018 0.00195 D2 -3.13866 -0.00001 0.00000 -0.00020 -0.00020 -3.13886 D3 -3.13662 0.00000 0.00000 -0.00001 -0.00001 -3.13664 D4 0.00577 0.00000 0.00000 -0.00004 -0.00004 0.00573 D5 -1.70157 0.00000 0.00000 -0.00021 -0.00021 -1.70179 D6 1.44082 0.00000 0.00000 -0.00024 -0.00024 1.44058 D7 3.11895 0.00000 0.00000 0.00026 0.00026 3.11921 D8 -1.06359 0.00000 0.00000 0.00040 0.00040 -1.06319 D9 1.14672 0.00000 0.00000 0.00022 0.00022 1.14694 D10 0.90866 0.00000 0.00000 0.00043 0.00043 0.90909 D11 3.00931 0.00000 0.00000 0.00057 0.00057 3.00988 D12 -1.06357 0.00000 0.00000 0.00039 0.00039 -1.06319 D13 -1.19200 0.00000 0.00000 0.00030 0.00030 -1.19170 D14 0.90865 0.00000 0.00000 0.00044 0.00044 0.90909 D15 3.11895 0.00000 0.00000 0.00026 0.00026 3.11921 D16 -0.03245 0.00000 0.00000 0.00038 0.00038 -0.03207 D17 2.02262 0.00000 0.00000 0.00037 0.00037 2.02299 D18 -2.16343 0.00000 0.00000 0.00033 0.00033 -2.16310 D19 3.10991 0.00000 0.00000 0.00036 0.00036 3.11027 D20 -1.11820 0.00000 0.00000 0.00034 0.00034 -1.11785 D21 0.97894 0.00000 0.00000 0.00031 0.00031 0.97924 D22 -3.05711 0.00000 0.00000 0.00017 0.00017 -3.05694 D23 -1.01550 0.00000 0.00000 0.00017 0.00017 -1.01532 D24 1.11976 0.00000 0.00000 0.00024 0.00024 1.12000 D25 1.09081 0.00000 0.00000 0.00011 0.00011 1.09092 D26 3.13243 0.00000 0.00000 0.00011 0.00011 3.13254 D27 -1.01549 0.00000 0.00000 0.00017 0.00017 -1.01532 D28 -0.95080 0.00000 0.00000 0.00011 0.00011 -0.95069 D29 1.09081 0.00000 0.00000 0.00011 0.00011 1.09092 D30 -3.05711 0.00000 0.00000 0.00017 0.00017 -3.05694 D31 0.97891 0.00000 0.00000 0.00033 0.00033 0.97924 D32 -2.16346 0.00000 0.00000 0.00036 0.00036 -2.16310 D33 -1.11823 0.00000 0.00000 0.00037 0.00037 -1.11785 D34 2.02259 0.00000 0.00000 0.00040 0.00040 2.02299 D35 3.10988 0.00000 0.00000 0.00039 0.00039 3.11027 D36 -0.03248 0.00000 0.00000 0.00041 0.00041 -0.03207 D37 1.44084 0.00000 0.00000 -0.00026 -0.00026 1.44058 D38 0.00577 0.00000 0.00000 -0.00004 -0.00004 0.00573 D39 -3.13866 -0.00001 0.00000 -0.00020 -0.00020 -3.13886 D40 -1.70156 0.00000 0.00000 -0.00023 -0.00023 -1.70179 D41 -3.13662 0.00000 0.00000 -0.00001 -0.00001 -3.13664 D42 0.00213 -0.00001 0.00000 -0.00018 -0.00018 0.00195 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-8.892276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(1,14) 4.3907 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R10 R(9,10) 1.087 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8423 -DE/DX = 0.0 ! ! A3 A(2,1,14) 113.8323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.8645 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.784 -DE/DX = 0.0 ! ! A6 A(4,1,14) 53.5402 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.7084 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9733 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.3183 -DE/DX = 0.0 ! ! A10 A(4,6,7) 109.9802 -DE/DX = 0.0 ! ! A11 A(4,6,8) 109.2947 -DE/DX = 0.0 ! ! A12 A(4,6,9) 112.0426 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.4618 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.5492 -DE/DX = 0.0 ! ! A15 A(8,6,9) 108.3902 -DE/DX = 0.0 ! ! A16 A(6,9,10) 108.3902 -DE/DX = 0.0 ! ! A17 A(6,9,11) 109.5493 -DE/DX = 0.0 ! ! A18 A(6,9,12) 112.0426 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.4617 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.2947 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.9802 -DE/DX = 0.0 ! ! A22 A(9,12,13) 115.3183 -DE/DX = 0.0 ! ! A23 A(9,12,14) 124.9733 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.7084 -DE/DX = 0.0 ! ! A25 A(1,14,12) 53.5392 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.7852 -DE/DX = 0.0 ! ! A27 A(1,14,16) 113.8319 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.8645 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.8423 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.2931 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1221 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.832 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7153 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3306 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -97.493 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 82.5529 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 178.7027 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -60.939 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 65.702 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 52.0624 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 172.4206 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -60.9383 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -68.2966 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 52.0617 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 178.7027 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -1.8595 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 115.8878 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -123.9552 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 178.1846 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -64.068 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 56.089 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -175.1595 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -58.1836 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 64.1578 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 62.4991 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 179.475 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -58.1836 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -54.4768 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 62.4991 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -175.1595 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 56.0874 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -123.9569 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -64.0696 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 115.8862 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 178.1831 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -1.8612 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 82.5541 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 0.3308 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -179.8319 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -97.4919 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -179.7152 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 0.1221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RHF|3-21G|C6H10|STM13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.725510858,-1.0449781437,-1.3223071888|H,2.15 36870946,-0.8240511678,-2.2813675193|H,1.51497678,-2.0795207386,-1.121 9176461|C,1.4697825388,-0.1010224554,-0.4422377016|H,1.6905478478,0.92 54593445,-0.6812891817|C,0.8738444777,-0.3313156776,0.9240704594|H,0.6 570820211,-1.3855190612,1.0610854816|H,1.5965766171,-0.0454834579,1.68 39673986|C,-0.4189633689,0.4969199129,1.1422809417|H,-0.748584357,0.35 4208029,2.1681799192|H,-0.2001936633,1.5518544239,1.0143871156|C,-1.52 26886592,0.0817557262,0.2018530848|H,-1.7885887293,-0.9611703268,0.235 7678357|C,-2.1538238811,0.8890503194,-0.6233232001|H,-1.9136209217,1.9 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:02:13 2015.