Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13248. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant _optmin_B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 0.62016 -0.0646 0. C 1.77047 -0.75559 0.03171 C 3.09337 -0.08428 0.26534 C 3.09327 1.41123 -0.10433 C 1.77032 2.0824 0.12934 C 0.62007 1.39126 0.16101 H -0.34415 -0.54485 -0.14616 H 1.8038 -1.83627 -0.07928 H 3.3531 -0.20224 1.34025 H 3.89305 1.92996 0.45906 H 1.80351 3.1631 0.24023 H -0.34431 1.87141 0.30708 H 3.3529 1.52916 -1.1793 H 3.89315 -0.60289 -0.2982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,6) 1.4647 estimate D2E/DX2 ! ! R3 R(1,7) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.5018 estimate D2E/DX2 ! ! R5 R(2,8) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.5405 estimate D2E/DX2 ! ! R7 R(3,9) 1.1121 estimate D2E/DX2 ! ! R8 R(3,14) 1.1073 estimate D2E/DX2 ! ! R9 R(4,5) 1.5018 estimate D2E/DX2 ! ! R10 R(4,10) 1.1073 estimate D2E/DX2 ! ! R11 R(4,13) 1.1121 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0869 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6058 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.4061 estimate D2E/DX2 ! ! A3 A(6,1,7) 116.988 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9022 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.3931 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.6799 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.3639 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.9801 estimate D2E/DX2 ! ! A9 A(2,3,14) 110.3469 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.5677 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.4257 estimate D2E/DX2 ! ! A12 A(9,3,14) 105.8741 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.3648 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.429 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.5647 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.3496 estimate D2E/DX2 ! ! A17 A(5,4,13) 107.9776 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.8723 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.9009 estimate D2E/DX2 ! ! A20 A(4,5,11) 115.6806 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.3933 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6058 estimate D2E/DX2 ! ! A23 A(1,6,12) 116.9876 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.4065 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.5584 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.6657 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.59 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.4827 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 10.6746 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -169.1893 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -169.1848 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 10.9513 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -23.4366 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 98.1485 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -146.5706 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 158.3367 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -80.0782 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 35.2027 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 32.6834 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 156.3298 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -88.0036 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -88.0083 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 35.638 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 151.3046 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 156.3231 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -80.0306 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 35.636 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -23.4394 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 158.342 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -146.5805 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 35.2009 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 98.1407 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -80.078 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 1.5611 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -178.5825 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.6598 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.4838 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620155 -0.064599 0.000000 2 6 0 1.770470 -0.755593 0.031705 3 6 0 3.093368 -0.084279 0.265342 4 6 0 3.093274 1.411228 -0.104326 5 6 0 1.770315 2.082403 0.129337 6 6 0 0.620067 1.391264 0.161012 7 1 0 -0.344150 -0.544852 -0.146164 8 1 0 1.803796 -1.836269 -0.079276 9 1 0 3.353102 -0.202242 1.340245 10 1 0 3.893050 1.929956 0.459056 11 1 0 1.803507 3.163096 0.240225 12 1 0 -0.344313 1.871406 0.307075 13 1 0 3.352896 1.529162 -1.179298 14 1 0 3.893151 -0.602893 -0.298195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342275 0.000000 3 C 2.487484 1.501768 0.000000 4 C 2.881886 2.542327 1.540518 0.000000 5 C 2.439101 2.839675 2.542337 1.501764 0.000000 6 C 1.464740 2.439086 2.881897 2.487480 1.342292 7 H 1.087148 2.132526 3.492563 3.955235 3.383686 8 H 2.132160 1.086871 2.202550 3.494226 3.924364 9 H 3.046999 2.126781 1.112112 2.181188 3.031685 10 H 3.860159 3.449659 2.175812 1.107303 2.153592 11 H 3.446164 3.924372 3.494255 2.202557 1.086874 12 H 2.184630 3.383675 3.955262 3.492566 2.132548 13 H 3.376195 3.031618 2.181177 1.112150 2.126773 14 H 3.330343 2.153584 1.107333 2.175792 3.449642 6 7 8 9 10 6 C 0.000000 7 H 2.184632 0.000000 8 H 3.446146 2.507170 0.000000 9 H 3.376290 3.999558 2.661848 0.000000 10 H 3.330381 4.944171 4.340419 2.369453 0.000000 11 H 2.132180 4.302395 5.009564 3.864814 2.436126 12 H 1.087152 2.458400 4.302382 4.363294 4.240492 13 H 3.046933 4.363147 3.864697 3.057099 1.771047 14 H 3.860131 4.240425 2.436092 1.771062 2.643625 11 12 13 14 11 H 0.000000 12 H 2.507202 0.000000 13 H 2.661840 3.999474 0.000000 14 H 4.340413 4.944149 2.369362 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271137 -0.728009 0.080502 2 6 0 0.120820 -1.419000 0.048797 3 6 0 -1.202076 -0.747683 -0.184840 4 6 0 -1.201978 0.747824 0.184828 5 6 0 0.120983 1.418996 -0.048835 6 6 0 1.271229 0.727854 -0.080510 7 1 0 2.235441 -1.208265 0.226666 8 1 0 0.087491 -2.499676 0.159778 9 1 0 -1.461810 -0.865645 -1.259743 10 1 0 -2.001753 1.266554 -0.378554 11 1 0 0.087793 2.499689 -0.159723 12 1 0 2.235610 1.207993 -0.226573 13 1 0 -1.461600 0.865759 1.259800 14 1 0 -2.001860 -1.266295 0.378697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834140 5.0090405 2.6465173 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3776128556 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417423979 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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) 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) (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 -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17786 -0.83034 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50005 -0.47834 -0.44081 -0.41872 Alpha occ. eigenvalues -- -0.40871 -0.38391 -0.36354 -0.32911 -0.31184 Alpha occ. eigenvalues -- -0.30069 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09754 0.13410 0.13702 Alpha virt. eigenvalues -- 0.14995 0.16855 0.17485 0.19443 0.21599 Alpha virt. eigenvalues -- 0.23699 0.26268 0.26647 0.34702 0.42522 Alpha virt. eigenvalues -- 0.48708 0.50158 0.52890 0.54724 0.58424 Alpha virt. eigenvalues -- 0.58819 0.60850 0.61082 0.63702 0.64834 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71696 0.73292 0.76723 Alpha virt. eigenvalues -- 0.83290 0.85240 0.85690 0.86746 0.87674 Alpha virt. eigenvalues -- 0.90705 0.91014 0.93847 0.94478 0.96799 Alpha virt. eigenvalues -- 1.04704 1.06101 1.07626 1.16826 1.23560 Alpha virt. eigenvalues -- 1.34780 1.36559 1.41139 1.49506 1.51542 Alpha virt. eigenvalues -- 1.58337 1.62045 1.72420 1.75239 1.85140 Alpha virt. eigenvalues -- 1.87236 1.87540 1.93263 1.96215 2.00913 Alpha virt. eigenvalues -- 2.04284 2.06393 2.16612 2.19668 2.21812 Alpha virt. eigenvalues -- 2.23964 2.33844 2.36185 2.39480 2.51292 Alpha virt. eigenvalues -- 2.54003 2.56756 2.61862 2.67868 2.69157 Alpha virt. eigenvalues -- 2.74931 2.96030 3.20043 4.09494 4.16569 Alpha virt. eigenvalues -- 4.17130 4.36372 4.39076 4.62027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825973 0.670238 -0.030657 -0.028919 -0.031663 0.429193 2 C 0.670238 4.922802 0.372525 -0.028671 -0.037689 -0.031661 3 C -0.030657 0.372525 5.040153 0.362561 -0.028670 -0.028921 4 C -0.028919 -0.028671 0.362561 5.040151 0.372530 -0.030656 5 C -0.031663 -0.037689 -0.028670 0.372530 4.922807 0.670228 6 C 0.429193 -0.031661 -0.028921 -0.030656 0.670228 4.825996 7 H 0.361993 -0.049846 0.006350 -0.000089 0.006189 -0.049163 8 H -0.035670 0.361653 -0.055423 0.004287 0.000228 0.005226 9 H -0.006257 -0.041578 0.360122 -0.035413 0.001169 0.003191 10 H 0.000787 0.003501 -0.032519 0.365515 -0.030311 0.002303 11 H 0.005226 0.000228 0.004287 -0.055423 0.361654 -0.035670 12 H -0.049162 0.006190 -0.000089 0.006349 -0.049845 0.361992 13 H 0.003192 0.001170 -0.035415 0.360120 -0.041582 -0.006260 14 H 0.002302 -0.030312 0.365515 -0.032522 0.003501 0.000787 7 8 9 10 11 12 1 C 0.361993 -0.035670 -0.006257 0.000787 0.005226 -0.049162 2 C -0.049846 0.361653 -0.041578 0.003501 0.000228 0.006190 3 C 0.006350 -0.055423 0.360122 -0.032519 0.004287 -0.000089 4 C -0.000089 0.004287 -0.035413 0.365515 -0.055423 0.006349 5 C 0.006189 0.000228 0.001169 -0.030311 0.361654 -0.049845 6 C -0.049163 0.005226 0.003191 0.002303 -0.035670 0.361992 7 H 0.615751 -0.007566 -0.000180 0.000009 -0.000167 -0.005757 8 H -0.007566 0.604630 0.002235 -0.000150 0.000012 -0.000167 9 H -0.000180 0.002235 0.609763 -0.009095 -0.000052 0.000013 10 H 0.000009 -0.000150 -0.009095 0.601003 -0.004144 -0.000145 11 H -0.000167 0.000012 -0.000052 -0.004144 0.604627 -0.007566 12 H -0.005757 -0.000167 0.000013 -0.000145 -0.007566 0.615751 13 H 0.000013 -0.000052 0.006401 -0.037909 0.002235 -0.000180 14 H -0.000145 -0.004145 -0.037907 0.001295 -0.000150 0.000009 13 14 1 C 0.003192 0.002302 2 C 0.001170 -0.030312 3 C -0.035415 0.365515 4 C 0.360120 -0.032522 5 C -0.041582 0.003501 6 C -0.006260 0.000787 7 H 0.000013 -0.000145 8 H -0.000052 -0.004145 9 H 0.006401 -0.037907 10 H -0.037909 0.001295 11 H 0.002235 -0.000150 12 H -0.000180 0.000009 13 H 0.609785 -0.009098 14 H -0.009098 0.601014 Mulliken charges: 1 1 C -0.116578 2 C -0.118551 3 C -0.299820 4 C -0.299822 5 C -0.118547 6 C -0.116587 7 H 0.122608 8 H 0.124902 9 H 0.147590 10 H 0.139861 11 H 0.124903 12 H 0.122607 13 H 0.147581 14 H 0.139854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006030 2 C 0.006351 3 C -0.012377 4 C -0.012381 5 C 0.006356 6 C 0.006020 Electronic spatial extent (au): = 510.8791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4272 Y= 0.0000 Z= 0.0001 Tot= 0.4272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1717 YY= -34.7560 ZZ= -38.5374 XY= -0.0001 XZ= 0.0002 YZ= -0.4013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6500 YY= 1.0657 ZZ= -2.7157 XY= -0.0001 XZ= 0.0002 YZ= -0.4013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6501 YYY= 0.0005 ZZZ= 0.0001 XYY= -0.6974 XXY= -0.0002 XXZ= 0.0002 XZZ= -2.9687 YZZ= -0.0001 YYZ= 0.0005 XYZ= -0.4110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9271 YYYY= -298.6148 ZZZZ= -58.1663 XXXY= -0.0010 XXXZ= 0.0007 YYYX= 0.0002 YYYZ= -3.7751 ZZZX= 0.0006 ZZZY= 1.5735 XXYY= -104.0245 XXZZ= -65.0927 YYZZ= -66.6059 XXYZ= -2.9569 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.183776128556D+02 E-N=-9.765397701099D+02 KE= 2.310712311367D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001101136 0.000117850 -0.001526397 2 6 -0.001498622 -0.004615568 -0.003908901 3 6 0.008476073 -0.000126861 0.004701944 4 6 0.008467915 0.000122529 -0.004735573 5 6 -0.001515603 0.004607632 0.003904758 6 6 0.001110173 -0.000106207 0.001524910 7 1 0.001273574 -0.003319802 0.000435610 8 1 -0.004390546 -0.001348441 0.000337541 9 1 -0.000475732 0.000099840 -0.005062520 10 1 -0.004471975 -0.002321254 -0.004529961 11 1 -0.004390636 0.001344917 -0.000334562 12 1 0.001276592 0.003319690 -0.000432969 13 1 -0.000479932 -0.000100378 0.005081608 14 1 -0.004482416 0.002326054 0.004544514 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476073 RMS 0.003397871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006639607 RMS 0.002404179 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21196 0.21999 0.27774 0.31026 0.31654 Eigenvalues --- 0.32373 0.32377 0.32884 0.32887 0.35144 Eigenvalues --- 0.35144 0.35176 0.35177 0.35483 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.16770489D-03 EMin= 5.34008682D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02473601 RMS(Int)= 0.00052351 Iteration 2 RMS(Cart)= 0.00054267 RMS(Int)= 0.00025751 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 -0.00176 0.00000 -0.00271 -0.00264 2.53389 R2 2.76796 0.00394 0.00000 0.01202 0.01210 2.78006 R3 2.05441 0.00028 0.00000 0.00079 0.00079 2.05520 R4 2.83793 0.00595 0.00000 0.01767 0.01767 2.85560 R5 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R6 2.91116 0.00333 0.00000 0.01030 0.01012 2.92128 R7 2.10159 -0.00501 0.00000 -0.01539 -0.01539 2.08620 R8 2.09256 -0.00664 0.00000 -0.02006 -0.02006 2.07250 R9 2.83792 0.00596 0.00000 0.01767 0.01767 2.85559 R10 2.09250 -0.00662 0.00000 -0.02000 -0.02000 2.07250 R11 2.10166 -0.00503 0.00000 -0.01545 -0.01545 2.08621 R12 2.53656 -0.00178 0.00000 -0.00274 -0.00267 2.53389 R13 2.05389 0.00117 0.00000 0.00330 0.00330 2.05720 R14 2.05442 0.00028 0.00000 0.00078 0.00078 2.05520 A1 2.10497 0.00167 0.00000 0.00535 0.00523 2.11020 A2 2.13639 -0.00444 0.00000 -0.02485 -0.02499 2.11140 A3 2.04183 0.00277 0.00000 0.01957 0.01943 2.06125 A4 2.12759 -0.00197 0.00000 -0.01436 -0.01464 2.11295 A5 2.13616 -0.00350 0.00000 -0.02103 -0.02119 2.11498 A6 2.01900 0.00545 0.00000 0.03429 0.03405 2.05305 A7 1.97857 0.00001 0.00000 -0.00632 -0.00685 1.97173 A8 1.88461 0.00056 0.00000 0.00734 0.00768 1.89229 A9 1.92592 -0.00070 0.00000 -0.00317 -0.00316 1.92275 A10 1.91232 0.00014 0.00000 0.00585 0.00584 1.91816 A11 1.90984 0.00066 0.00000 0.00574 0.00605 1.91588 A12 1.84785 -0.00071 0.00000 -0.00963 -0.00970 1.83815 A13 1.97859 0.00001 0.00000 -0.00632 -0.00685 1.97174 A14 1.90990 0.00065 0.00000 0.00569 0.00599 1.91589 A15 1.91226 0.00014 0.00000 0.00589 0.00588 1.91814 A16 1.92596 -0.00070 0.00000 -0.00320 -0.00319 1.92277 A17 1.88457 0.00056 0.00000 0.00736 0.00771 1.89227 A18 1.84782 -0.00071 0.00000 -0.00960 -0.00967 1.83815 A19 2.12757 -0.00197 0.00000 -0.01434 -0.01463 2.11295 A20 2.01901 0.00545 0.00000 0.03429 0.03405 2.05306 A21 2.13617 -0.00350 0.00000 -0.02104 -0.02119 2.11497 A22 2.10497 0.00167 0.00000 0.00534 0.00522 2.11019 A23 2.04182 0.00277 0.00000 0.01958 0.01944 2.06126 A24 2.13640 -0.00444 0.00000 -0.02486 -0.02499 2.11140 D1 0.02720 -0.00014 0.00000 -0.00080 -0.00092 0.02628 D2 3.13576 -0.00080 0.00000 -0.04171 -0.04096 3.09480 D3 -3.11698 0.00058 0.00000 0.03049 0.02988 -3.08710 D4 -0.00842 -0.00008 0.00000 -0.01042 -0.01015 -0.01858 D5 0.18631 0.00064 0.00000 0.02396 0.02422 0.21053 D6 -2.95291 -0.00002 0.00000 -0.00553 -0.00555 -2.95846 D7 -2.95283 -0.00003 0.00000 -0.00563 -0.00565 -2.95848 D8 0.19114 -0.00069 0.00000 -0.03511 -0.03543 0.15571 D9 -0.40905 -0.00058 0.00000 -0.03984 -0.03979 -0.44883 D10 1.71301 -0.00001 0.00000 -0.03133 -0.03141 1.68160 D11 -2.55814 -0.00091 0.00000 -0.04038 -0.04036 -2.59850 D12 2.76350 0.00019 0.00000 -0.00059 -0.00018 2.76332 D13 -1.39763 0.00077 0.00000 0.00792 0.00819 -1.38943 D14 0.61440 -0.00014 0.00000 -0.00112 -0.00076 0.61364 D15 0.57043 0.00121 0.00000 0.06005 0.06033 0.63076 D16 2.72847 0.00080 0.00000 0.05568 0.05580 2.78427 D17 -1.53595 0.00039 0.00000 0.05067 0.05089 -1.48507 D18 -1.53603 0.00040 0.00000 0.05073 0.05095 -1.48509 D19 0.62200 -0.00002 0.00000 0.04636 0.04642 0.66842 D20 2.64076 -0.00042 0.00000 0.04135 0.04150 2.68227 D21 2.72835 0.00080 0.00000 0.05576 0.05588 2.78424 D22 -1.39680 0.00038 0.00000 0.05139 0.05136 -1.34544 D23 0.62197 -0.00002 0.00000 0.04638 0.04644 0.66841 D24 -0.40909 -0.00058 0.00000 -0.03981 -0.03975 -0.44885 D25 2.76359 0.00019 0.00000 -0.00070 -0.00029 2.76330 D26 -2.55831 -0.00091 0.00000 -0.04025 -0.04024 -2.59855 D27 0.61437 -0.00014 0.00000 -0.00114 -0.00078 0.61360 D28 1.71288 0.00000 0.00000 -0.03123 -0.03131 1.68157 D29 -1.39762 0.00077 0.00000 0.00788 0.00815 -1.38947 D30 0.02725 -0.00014 0.00000 -0.00084 -0.00096 0.02629 D31 -3.11685 0.00058 0.00000 0.03035 0.02974 -3.08711 D32 3.13566 -0.00080 0.00000 -0.04159 -0.04084 3.09482 D33 -0.00844 -0.00008 0.00000 -0.01041 -0.01014 -0.01858 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.089020 0.001800 NO RMS Displacement 0.024871 0.001200 NO Predicted change in Energy=-1.134516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630407 -0.065581 -0.018247 2 6 0 1.774576 -0.764212 0.009103 3 6 0 3.097198 -0.084129 0.276744 4 6 0 3.097102 1.411077 -0.115785 5 6 0 1.774410 2.091012 0.151870 6 6 0 0.630321 1.392251 0.179218 7 1 0 -0.326018 -0.563262 -0.160937 8 1 0 1.775757 -1.848000 -0.093372 9 1 0 3.333533 -0.190951 1.349817 10 1 0 3.904289 1.933261 0.412004 11 1 0 1.775465 3.174798 0.254359 12 1 0 -0.326160 1.889821 0.321925 13 1 0 3.333384 1.517913 -1.188873 14 1 0 3.904423 -0.606216 -0.251088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340879 0.000000 3 C 2.484436 1.511117 0.000000 4 C 2.876563 2.548834 1.545872 0.000000 5 C 2.447156 2.858791 2.548844 1.511114 0.000000 6 C 1.471144 2.447160 2.876577 2.484429 1.340878 7 H 1.087565 2.117024 3.484185 3.951937 3.399237 8 H 2.120021 1.088623 2.234823 3.516822 3.946639 9 H 3.032195 2.134593 1.103970 2.184121 3.012192 10 H 3.859894 3.460400 2.177052 1.096717 2.151498 11 H 3.447539 3.946638 3.516829 2.234825 1.088622 12 H 2.203255 3.399241 3.951949 3.484179 2.117023 13 H 3.344233 3.012162 2.184115 1.103975 2.134581 14 H 3.326511 2.151490 1.096719 2.177049 3.460400 6 7 8 9 10 6 C 0.000000 7 H 2.203252 0.000000 8 H 3.447544 2.464260 0.000000 9 H 3.344276 3.976595 2.693561 0.000000 10 H 3.326522 4.945340 4.368523 2.391136 0.000000 11 H 2.120018 4.308340 5.034821 3.867282 2.469445 12 H 1.087564 2.500154 4.308344 4.333535 4.231631 13 H 3.032163 4.333493 3.867259 3.060255 1.749644 14 H 3.859893 4.231619 2.469437 1.749645 2.624620 11 12 13 14 11 H 0.000000 12 H 2.464256 0.000000 13 H 2.693566 3.976567 0.000000 14 H 4.368524 4.945338 2.391118 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.264917 -0.729991 0.092418 2 6 0 0.120651 -1.428200 0.059014 3 6 0 -1.201875 -0.745640 -0.202732 4 6 0 -1.201572 0.746110 0.202731 5 6 0 0.121216 1.428154 -0.059021 6 6 0 1.265207 0.729496 -0.092414 7 1 0 2.221272 -1.229022 0.230797 8 1 0 0.119318 -2.512834 0.152100 9 1 0 -1.438219 -0.843132 -1.276691 10 1 0 -2.008684 1.272958 -0.320519 11 1 0 0.120312 2.512787 -0.152120 12 1 0 2.221758 1.228150 -0.230803 13 1 0 -1.437845 0.843682 1.276703 14 1 0 -2.009175 -1.272166 0.320555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299346 5.0256301 2.6433117 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1173071541 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001400 0.000002 0.000069 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418611226 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 -0.001300950 0.002751155 0.001191140 2 6 0.001745679 -0.000971401 -0.000033882 3 6 0.000737010 0.000817716 0.000526869 4 6 0.000739259 -0.000817189 -0.000532737 5 6 0.001745343 0.000971535 0.000035866 6 6 -0.001300541 -0.002752111 -0.001190200 7 1 0.000190198 -0.000496102 -0.000202357 8 1 -0.000936778 0.000383109 -0.000529609 9 1 -0.000795754 0.000563663 -0.000221936 10 1 0.000358966 -0.000385442 0.000031653 11 1 -0.000936070 -0.000382888 0.000529391 12 1 0.000189851 0.000495839 0.000201770 13 1 -0.000795290 -0.000564159 0.000224453 14 1 0.000359077 0.000386275 -0.000030419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752111 RMS 0.000953014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060338 RMS 0.000496161 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5682D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03920 0.05403 Eigenvalues --- 0.05905 0.09465 0.09518 0.09749 0.12182 Eigenvalues --- 0.13973 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21214 0.21999 0.28136 0.30886 0.31017 Eigenvalues --- 0.32229 0.32375 0.32886 0.33072 0.35142 Eigenvalues --- 0.35144 0.35177 0.35193 0.37432 0.53755 Eigenvalues --- 0.56293 RFO step: Lambda=-2.36013053D-04 EMin= 5.05796141D-03 Quartic linear search produced a step of 0.10553. Iteration 1 RMS(Cart)= 0.02028851 RMS(Int)= 0.00023599 Iteration 2 RMS(Cart)= 0.00026301 RMS(Int)= 0.00007406 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53605 R2 2.78006 -0.00206 0.00128 -0.00563 -0.00429 2.77577 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.85560 0.00045 0.00186 0.00089 0.00273 2.85833 R5 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R6 2.92128 -0.00138 0.00107 -0.00647 -0.00549 2.91579 R7 2.08620 -0.00044 -0.00162 -0.00128 -0.00291 2.08330 R8 2.07250 0.00010 -0.00212 0.00060 -0.00151 2.07098 R9 2.85559 0.00045 0.00186 0.00089 0.00273 2.85833 R10 2.07250 0.00010 -0.00211 0.00061 -0.00151 2.07099 R11 2.08621 -0.00044 -0.00163 -0.00129 -0.00292 2.08329 R12 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53605 R13 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 2.11020 -0.00006 0.00055 -0.00128 -0.00079 2.10940 A2 2.11140 -0.00052 -0.00264 -0.00275 -0.00538 2.10602 A3 2.06125 0.00059 0.00205 0.00425 0.00631 2.06756 A4 2.11295 0.00009 -0.00155 -0.00216 -0.00386 2.10909 A5 2.11498 -0.00108 -0.00224 -0.00561 -0.00780 2.10718 A6 2.05305 0.00099 0.00359 0.00774 0.01136 2.06441 A7 1.97173 -0.00007 -0.00072 -0.00595 -0.00697 1.96476 A8 1.89229 0.00000 0.00081 -0.00161 -0.00073 1.89156 A9 1.92275 0.00034 -0.00033 0.00654 0.00628 1.92904 A10 1.91816 -0.00011 0.00062 -0.00213 -0.00149 1.91667 A11 1.91588 -0.00042 0.00064 -0.00199 -0.00122 1.91466 A12 1.83815 0.00029 -0.00102 0.00598 0.00491 1.84306 A13 1.97174 -0.00008 -0.00072 -0.00596 -0.00698 1.96476 A14 1.91589 -0.00041 0.00063 -0.00199 -0.00123 1.91466 A15 1.91814 -0.00011 0.00062 -0.00212 -0.00147 1.91667 A16 1.92277 0.00034 -0.00034 0.00653 0.00626 1.92903 A17 1.89227 0.00000 0.00081 -0.00160 -0.00071 1.89157 A18 1.83815 0.00029 -0.00102 0.00598 0.00492 1.84306 A19 2.11295 0.00010 -0.00154 -0.00216 -0.00386 2.10909 A20 2.05306 0.00099 0.00359 0.00773 0.01136 2.06441 A21 2.11497 -0.00108 -0.00224 -0.00560 -0.00779 2.10718 A22 2.11019 -0.00006 0.00055 -0.00128 -0.00079 2.10940 A23 2.06126 0.00059 0.00205 0.00425 0.00630 2.06756 A24 2.11140 -0.00052 -0.00264 -0.00275 -0.00538 2.10602 D1 0.02628 0.00010 -0.00010 0.00964 0.00951 0.03579 D2 3.09480 0.00021 -0.00432 0.00949 0.00528 3.10008 D3 -3.08710 -0.00011 0.00315 0.00006 0.00315 -3.08395 D4 -0.01858 -0.00001 -0.00107 -0.00008 -0.00108 -0.01966 D5 0.21053 -0.00020 0.00256 -0.00028 0.00228 0.21282 D6 -2.95846 -0.00001 -0.00059 0.00890 0.00832 -2.95015 D7 -2.95848 -0.00001 -0.00060 0.00892 0.00833 -2.95016 D8 0.15571 0.00018 -0.00374 0.01810 0.01436 0.17006 D9 -0.44883 -0.00023 -0.00420 -0.02722 -0.03140 -0.48023 D10 1.68160 -0.00042 -0.00331 -0.03499 -0.03834 1.64327 D11 -2.59850 0.00011 -0.00426 -0.02526 -0.02948 -2.62799 D12 2.76332 -0.00026 -0.00002 -0.02656 -0.02651 2.73681 D13 -1.38943 -0.00044 0.00086 -0.03433 -0.03344 -1.42288 D14 0.61364 0.00008 -0.00008 -0.02460 -0.02459 0.58905 D15 0.63076 0.00006 0.00637 0.03351 0.03988 0.67064 D16 2.78427 0.00014 0.00589 0.03627 0.04214 2.82642 D17 -1.48507 0.00019 0.00537 0.04113 0.04653 -1.43853 D18 -1.48509 0.00019 0.00538 0.04115 0.04656 -1.43853 D19 0.66842 0.00027 0.00490 0.04391 0.04882 0.71724 D20 2.68227 0.00032 0.00438 0.04878 0.05321 2.73548 D21 2.78424 0.00014 0.00590 0.03629 0.04218 2.82642 D22 -1.34544 0.00022 0.00542 0.03905 0.04444 -1.30099 D23 0.66841 0.00027 0.00490 0.04392 0.04883 0.71724 D24 -0.44885 -0.00023 -0.00420 -0.02722 -0.03140 -0.48024 D25 2.76330 -0.00026 -0.00003 -0.02655 -0.02651 2.73679 D26 -2.59855 0.00011 -0.00425 -0.02524 -0.02945 -2.62800 D27 0.61360 0.00008 -0.00008 -0.02456 -0.02456 0.58904 D28 1.68157 -0.00042 -0.00330 -0.03498 -0.03831 1.64325 D29 -1.38947 -0.00044 0.00086 -0.03430 -0.03342 -1.42290 D30 0.02629 0.00010 -0.00010 0.00964 0.00951 0.03580 D31 -3.08711 -0.00011 0.00314 0.00009 0.00316 -3.08395 D32 3.09482 0.00021 -0.00431 0.00948 0.00528 3.10010 D33 -0.01858 0.00000 -0.00107 -0.00007 -0.00107 -0.01965 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066542 0.001800 NO RMS Displacement 0.020332 0.001200 NO Predicted change in Energy=-1.311815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633443 -0.063685 -0.023642 2 6 0 1.778991 -0.762389 -0.000130 3 6 0 3.097858 -0.079812 0.287139 4 6 0 3.097766 1.406762 -0.126197 5 6 0 1.778827 2.089186 0.161099 6 6 0 0.633360 1.390352 0.184620 7 1 0 -0.319343 -0.565389 -0.177529 8 1 0 1.772937 -1.844382 -0.116325 9 1 0 3.307031 -0.167761 1.365967 10 1 0 3.918800 1.930151 0.376802 11 1 0 1.772652 3.171176 0.277311 12 1 0 -0.319482 1.891945 0.338525 13 1 0 3.306907 1.494733 -1.205027 14 1 0 3.918942 -0.603104 -0.215875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342020 0.000000 3 C 2.483986 1.512562 0.000000 4 C 2.871519 2.541707 1.542968 0.000000 5 C 2.445585 2.856129 2.541708 1.512561 0.000000 6 C 1.468876 2.445587 2.871523 2.483983 1.342019 7 H 1.087746 2.115015 3.482667 3.945713 3.400552 8 H 2.116109 1.088232 2.243192 3.510728 3.943343 9 H 3.014949 2.134177 1.102433 2.179328 2.980088 10 H 3.863846 3.459860 2.173002 1.095920 2.156688 11 H 3.442775 3.943342 3.510726 2.243191 1.088231 12 H 2.205384 3.400553 3.945716 3.482664 2.115014 13 H 3.312362 2.980084 2.179324 1.102430 2.134175 14 H 3.335030 2.156689 1.095918 2.173001 3.459859 6 7 8 9 10 6 C 0.000000 7 H 2.205384 0.000000 8 H 3.442776 2.452999 0.000000 9 H 3.312372 3.961197 2.713245 0.000000 10 H 3.335031 4.949431 4.369783 2.398738 0.000000 11 H 2.116108 4.306419 5.030982 3.832492 2.481128 12 H 1.087745 2.510937 4.306419 4.295302 4.238627 13 H 3.014941 4.295293 3.832496 3.061682 1.751053 14 H 3.863846 4.238626 2.481133 1.751052 2.601663 11 12 13 14 11 H 0.000000 12 H 2.452998 0.000000 13 H 2.713251 3.961190 0.000000 14 H 4.369781 4.949430 2.398735 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.263845 -0.728331 0.094836 2 6 0 0.118315 -1.426705 0.062389 3 6 0 -1.200567 -0.740547 -0.216146 4 6 0 -1.200515 0.740626 0.216150 5 6 0 0.118409 1.426697 -0.062393 6 6 0 1.263893 0.728249 -0.094832 7 1 0 2.216643 -1.231936 0.242308 8 1 0 0.124395 -2.510095 0.164751 9 1 0 -1.409729 -0.814710 -1.296012 10 1 0 -2.021558 1.270378 -0.280129 11 1 0 0.124559 2.510084 -0.164772 12 1 0 2.216724 1.231791 -0.242307 13 1 0 -1.409667 0.814800 1.296014 14 1 0 -2.021642 -1.270243 0.280134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416480 5.0270526 2.6532148 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2676553891 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001348 0.000001 -0.000082 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418800187 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 -0.000601281 0.001276738 0.000244318 2 6 0.000965617 -0.000332553 0.000303308 3 6 -0.000488967 0.000195730 -0.000561783 4 6 -0.000486958 -0.000195316 0.000564388 5 6 0.000965904 0.000333138 -0.000303344 6 6 -0.000601333 -0.001277613 -0.000244231 7 1 0.000012736 0.000047495 -0.000117847 8 1 -0.000000385 0.000164008 -0.000298148 9 1 -0.000334975 0.000336623 0.000640483 10 1 0.000445608 0.000177349 0.000155207 11 1 -0.000000361 -0.000163705 0.000297776 12 1 0.000012415 -0.000047465 0.000117963 13 1 -0.000334708 -0.000336386 -0.000641965 14 1 0.000446687 -0.000178043 -0.000156124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277613 RMS 0.000478322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029796 RMS 0.000245819 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3693D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01275 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05906 0.09303 0.09441 0.09775 0.12118 Eigenvalues --- 0.15936 0.15951 0.15998 0.16158 0.20717 Eigenvalues --- 0.21132 0.21999 0.28053 0.31005 0.31662 Eigenvalues --- 0.32375 0.32867 0.32886 0.34526 0.35144 Eigenvalues --- 0.35150 0.35177 0.35213 0.37844 0.53720 Eigenvalues --- 0.55688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52529687D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84969 -0.84969 Iteration 1 RMS(Cart)= 0.03163257 RMS(Int)= 0.00055031 Iteration 2 RMS(Cart)= 0.00062150 RMS(Int)= 0.00017663 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.00066 0.00183 0.00104 0.00296 2.53901 R2 2.77577 -0.00103 -0.00364 -0.00067 -0.00416 2.77161 R3 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R4 2.85833 -0.00039 0.00232 -0.00236 -0.00011 2.85822 R5 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R6 2.91579 -0.00049 -0.00466 -0.00041 -0.00524 2.91054 R7 2.08330 0.00054 -0.00247 0.00294 0.00047 2.08376 R8 2.07098 0.00049 -0.00129 0.00149 0.00020 2.07119 R9 2.85833 -0.00039 0.00232 -0.00236 -0.00010 2.85822 R10 2.07099 0.00049 -0.00128 0.00148 0.00020 2.07119 R11 2.08329 0.00054 -0.00248 0.00295 0.00047 2.08376 R12 2.53605 0.00066 0.00183 0.00104 0.00296 2.53901 R13 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R14 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 A1 2.10940 -0.00005 -0.00068 -0.00101 -0.00187 2.10753 A2 2.10602 0.00005 -0.00457 0.00157 -0.00291 2.10311 A3 2.06756 0.00000 0.00536 -0.00069 0.00475 2.07231 A4 2.10909 -0.00003 -0.00328 -0.00349 -0.00716 2.10192 A5 2.10718 -0.00004 -0.00662 0.00355 -0.00287 2.10431 A6 2.06441 0.00007 0.00966 0.00014 0.00999 2.07440 A7 1.96476 0.00004 -0.00592 -0.00398 -0.01064 1.95412 A8 1.89156 0.00004 -0.00062 -0.00020 -0.00069 1.89088 A9 1.92904 0.00000 0.00534 0.00087 0.00643 1.93547 A10 1.91667 -0.00017 -0.00126 -0.00164 -0.00282 1.91385 A11 1.91466 -0.00007 -0.00104 0.00307 0.00233 1.91699 A12 1.84306 0.00017 0.00417 0.00222 0.00629 1.84935 A13 1.96476 0.00004 -0.00593 -0.00398 -0.01065 1.95411 A14 1.91466 -0.00007 -0.00104 0.00307 0.00232 1.91698 A15 1.91667 -0.00017 -0.00125 -0.00165 -0.00282 1.91385 A16 1.92903 0.00000 0.00532 0.00088 0.00643 1.93546 A17 1.89157 0.00004 -0.00060 -0.00021 -0.00068 1.89088 A18 1.84306 0.00017 0.00418 0.00222 0.00629 1.84935 A19 2.10909 -0.00003 -0.00328 -0.00349 -0.00716 2.10193 A20 2.06441 0.00007 0.00965 0.00015 0.00999 2.07440 A21 2.10718 -0.00003 -0.00662 0.00355 -0.00287 2.10431 A22 2.10940 -0.00005 -0.00067 -0.00101 -0.00187 2.10754 A23 2.06756 0.00000 0.00536 -0.00069 0.00475 2.07231 A24 2.10602 0.00005 -0.00457 0.00157 -0.00291 2.10311 D1 0.03579 -0.00006 0.00808 -0.00719 0.00088 0.03667 D2 3.10008 0.00002 0.00448 -0.00393 0.00063 3.10071 D3 -3.08395 -0.00007 0.00268 -0.00038 0.00226 -3.08170 D4 -0.01966 0.00002 -0.00092 0.00288 0.00200 -0.01766 D5 0.21282 0.00007 0.00194 0.01998 0.02184 0.23465 D6 -2.95015 0.00008 0.00707 0.01335 0.02039 -2.92976 D7 -2.95016 0.00008 0.00707 0.01334 0.02039 -2.92977 D8 0.17006 0.00009 0.01220 0.00672 0.01894 0.18901 D9 -0.48023 -0.00007 -0.02668 -0.01537 -0.04195 -0.52218 D10 1.64327 -0.00023 -0.03257 -0.02016 -0.05275 1.59052 D11 -2.62799 0.00000 -0.02505 -0.01714 -0.04206 -2.67005 D12 2.73681 -0.00014 -0.02252 -0.01871 -0.04116 2.69565 D13 -1.42288 -0.00030 -0.02842 -0.02350 -0.05196 -1.47484 D14 0.58905 -0.00008 -0.02089 -0.02048 -0.04127 0.54779 D15 0.67064 0.00012 0.03389 0.02657 0.06041 0.73106 D16 2.82642 0.00010 0.03581 0.02716 0.06291 2.88932 D17 -1.43853 0.00016 0.03954 0.03065 0.07022 -1.36831 D18 -1.43853 0.00016 0.03956 0.03064 0.07023 -1.36830 D19 0.71724 0.00014 0.04148 0.03123 0.07272 0.78997 D20 2.73548 0.00021 0.04521 0.03472 0.08004 2.81551 D21 2.82642 0.00010 0.03584 0.02714 0.06292 2.88934 D22 -1.30099 0.00007 0.03776 0.02773 0.06542 -1.23558 D23 0.71724 0.00014 0.04149 0.03122 0.07273 0.78997 D24 -0.48024 -0.00007 -0.02668 -0.01535 -0.04193 -0.52217 D25 2.73679 -0.00014 -0.02252 -0.01869 -0.04115 2.69564 D26 -2.62800 0.00000 -0.02502 -0.01713 -0.04202 -2.67002 D27 0.58904 -0.00008 -0.02087 -0.02048 -0.04124 0.54779 D28 1.64325 -0.00023 -0.03255 -0.02015 -0.05272 1.59054 D29 -1.42290 -0.00030 -0.02840 -0.02349 -0.05194 -1.47484 D30 0.03580 -0.00006 0.00808 -0.00721 0.00086 0.03666 D31 -3.08395 -0.00007 0.00269 -0.00041 0.00224 -3.08171 D32 3.10010 0.00002 0.00449 -0.00394 0.00062 3.10072 D33 -0.01965 0.00002 -0.00091 0.00287 0.00200 -0.01765 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104479 0.001800 NO RMS Displacement 0.031753 0.001200 NO Predicted change in Energy=-9.103597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639146 -0.060605 -0.036553 2 6 0 1.785902 -0.760328 -0.012795 3 6 0 3.095932 -0.073653 0.303384 4 6 0 3.095845 1.400604 -0.142448 5 6 0 1.785738 2.087125 0.173753 6 6 0 0.639065 1.387268 0.197540 7 1 0 -0.310418 -0.562555 -0.208863 8 1 0 1.778391 -1.839642 -0.149151 9 1 0 3.264494 -0.132063 1.391538 10 1 0 3.936249 1.929496 0.321527 11 1 0 1.778107 3.166437 0.310116 12 1 0 -0.310553 1.889107 0.369876 13 1 0 3.264395 1.459038 -1.230599 14 1 0 3.936394 -0.602450 -0.160587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343587 0.000000 3 C 2.480227 1.512505 0.000000 4 C 2.860370 2.530294 1.540194 0.000000 5 C 2.443695 2.853557 2.530291 1.512506 0.000000 6 C 1.466675 2.443695 2.860365 2.480229 1.343586 7 H 1.087804 2.114737 3.479173 3.932052 3.400158 8 H 2.115545 1.087919 2.249315 3.497845 3.940028 9 H 2.989483 2.133801 1.102681 2.174999 2.931640 10 H 3.867766 3.459901 2.172341 1.096028 2.161338 11 H 3.439653 3.940027 3.497840 2.249314 1.087919 12 H 2.206465 3.400157 3.932046 3.479175 2.114737 13 H 3.259907 2.931651 2.175000 1.102677 2.133805 14 H 3.343775 2.161339 1.096026 2.172343 3.459901 6 7 8 9 10 6 C 0.000000 7 H 2.206466 0.000000 8 H 3.439652 2.449008 0.000000 9 H 3.259889 3.940382 2.738257 0.000000 10 H 3.343771 4.952354 4.368556 2.417892 0.000000 11 H 2.115545 4.305422 5.027101 3.776098 2.487514 12 H 1.087803 2.519045 4.305420 4.232007 4.247269 13 H 2.989496 4.232030 3.776113 3.067117 1.755509 14 H 3.867766 4.247274 2.487519 1.755508 2.577437 11 12 13 14 11 H 0.000000 12 H 2.449008 0.000000 13 H 2.738259 3.940397 0.000000 14 H 4.368555 4.952354 2.417900 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260643 -0.725997 0.102928 2 6 0 0.113974 -1.425266 0.065536 3 6 0 -1.196138 -0.732725 -0.237227 4 6 0 -1.196238 0.732570 0.237227 5 6 0 0.113788 1.425280 -0.065531 6 6 0 1.260547 0.726160 -0.102928 7 1 0 2.210267 -1.231090 0.265441 8 1 0 0.121616 -2.507029 0.180849 9 1 0 -1.364684 -0.769956 -1.326314 10 1 0 -2.036702 1.270293 -0.216370 11 1 0 0.121287 2.507043 -0.180851 12 1 0 2.210105 1.231377 -0.265449 13 1 0 -1.364804 0.769785 1.326308 14 1 0 -2.036540 -1.270560 0.216350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529261 5.0396338 2.6713328 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5256914850 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002169 0.000001 -0.000049 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898472 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 0.000199932 -0.000502760 0.000097230 2 6 -0.000390394 0.000267771 0.000303213 3 6 -0.000414589 -0.000116542 -0.000861144 4 6 -0.000414647 0.000116734 0.000864576 5 6 -0.000389277 -0.000267567 -0.000302902 6 6 0.000199294 0.000502380 -0.000097389 7 1 -0.000146327 0.000378606 -0.000093719 8 1 0.000462679 0.000027789 -0.000111145 9 1 0.000132797 0.000191225 0.000522603 10 1 0.000155348 0.000228325 0.000057387 11 1 0.000462444 -0.000027664 0.000110827 12 1 -0.000146357 -0.000378431 0.000093575 13 1 0.000132965 -0.000190995 -0.000524635 14 1 0.000156133 -0.000228870 -0.000058476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864576 RMS 0.000334958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527258 RMS 0.000190753 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -9.83D-05 DEPred=-9.10D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 9.0300D-01 7.9402D-01 Trust test= 1.08D+00 RLast= 2.65D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09109 0.09332 0.09747 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17835 0.20518 Eigenvalues --- 0.21003 0.21999 0.27904 0.30982 0.31597 Eigenvalues --- 0.32375 0.32886 0.32921 0.35091 0.35144 Eigenvalues --- 0.35177 0.35183 0.35470 0.37393 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.64244413D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20407 -0.49935 0.29528 Iteration 1 RMS(Cart)= 0.00265931 RMS(Int)= 0.00004164 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 -0.00007 -0.00003 -0.00015 -0.00020 2.53881 R2 2.77161 0.00007 0.00042 -0.00010 0.00027 2.77189 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.85822 -0.00026 -0.00083 0.00043 -0.00037 2.85785 R5 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R6 2.91054 -0.00016 0.00055 -0.00132 -0.00073 2.90982 R7 2.08376 0.00053 0.00095 0.00043 0.00138 2.08515 R8 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R9 2.85822 -0.00026 -0.00083 0.00043 -0.00038 2.85785 R10 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R11 2.08376 0.00053 0.00096 0.00043 0.00139 2.08514 R12 2.53901 -0.00007 -0.00003 -0.00015 -0.00020 2.53881 R13 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10753 -0.00004 -0.00015 -0.00017 -0.00029 2.10725 A2 2.10311 0.00043 0.00099 0.00160 0.00258 2.10569 A3 2.07231 -0.00038 -0.00089 -0.00132 -0.00223 2.07008 A4 2.10192 0.00001 -0.00032 0.00033 0.00010 2.10202 A5 2.10431 0.00044 0.00172 0.00101 0.00267 2.10698 A6 2.07440 -0.00045 -0.00132 -0.00103 -0.00239 2.07201 A7 1.95412 0.00005 -0.00011 -0.00013 -0.00007 1.95405 A8 1.89088 0.00009 0.00007 0.00110 0.00115 1.89202 A9 1.93547 -0.00006 -0.00054 0.00046 -0.00013 1.93533 A10 1.91385 -0.00018 -0.00014 -0.00202 -0.00218 1.91166 A11 1.91699 0.00008 0.00084 0.00045 0.00122 1.91821 A12 1.84935 0.00002 -0.00017 0.00011 -0.00003 1.84932 A13 1.95411 0.00005 -0.00011 -0.00013 -0.00006 1.95405 A14 1.91698 0.00008 0.00084 0.00046 0.00122 1.91821 A15 1.91385 -0.00018 -0.00014 -0.00202 -0.00219 1.91167 A16 1.93546 -0.00006 -0.00054 0.00046 -0.00013 1.93533 A17 1.89088 0.00009 0.00007 0.00110 0.00114 1.89203 A18 1.84935 0.00002 -0.00017 0.00011 -0.00003 1.84933 A19 2.10193 0.00001 -0.00032 0.00033 0.00009 2.10202 A20 2.07440 -0.00045 -0.00132 -0.00103 -0.00239 2.07201 A21 2.10431 0.00044 0.00172 0.00101 0.00267 2.10698 A22 2.10754 -0.00004 -0.00015 -0.00017 -0.00029 2.10725 A23 2.07231 -0.00038 -0.00089 -0.00132 -0.00223 2.07008 A24 2.10311 0.00043 0.00099 0.00160 0.00258 2.10569 D1 0.03667 -0.00003 -0.00263 0.00150 -0.00112 0.03555 D2 3.10071 0.00001 -0.00143 0.00610 0.00467 3.10538 D3 -3.08170 -0.00006 -0.00047 -0.00398 -0.00445 -3.08615 D4 -0.01766 -0.00002 0.00073 0.00062 0.00133 -0.01632 D5 0.23465 0.00002 0.00378 -0.00210 0.00171 0.23636 D6 -2.92976 0.00006 0.00170 0.00332 0.00503 -2.92473 D7 -2.92977 0.00006 0.00170 0.00333 0.00503 -2.92473 D8 0.18901 0.00010 -0.00037 0.00875 0.00836 0.19736 D9 -0.52218 0.00006 0.00071 -0.00072 -0.00002 -0.52220 D10 1.59052 -0.00008 0.00056 -0.00259 -0.00203 1.58849 D11 -2.67005 -0.00004 0.00012 -0.00156 -0.00146 -2.67151 D12 2.69565 -0.00003 -0.00057 -0.00534 -0.00592 2.68973 D13 -1.47484 -0.00017 -0.00073 -0.00721 -0.00792 -1.48276 D14 0.54779 -0.00013 -0.00116 -0.00617 -0.00736 0.54043 D15 0.73106 -0.00003 0.00055 0.00002 0.00059 0.73165 D16 2.88932 -0.00002 0.00039 0.00086 0.00127 2.89059 D17 -1.36831 -0.00005 0.00059 0.00009 0.00068 -1.36764 D18 -1.36830 -0.00005 0.00058 0.00009 0.00067 -1.36763 D19 0.78997 -0.00004 0.00042 0.00092 0.00135 0.79131 D20 2.81551 -0.00007 0.00062 0.00016 0.00075 2.81627 D21 2.88934 -0.00002 0.00039 0.00086 0.00126 2.89060 D22 -1.23558 0.00000 0.00023 0.00169 0.00194 -1.23364 D23 0.78997 -0.00004 0.00042 0.00092 0.00134 0.79131 D24 -0.52217 0.00006 0.00072 -0.00074 -0.00003 -0.52220 D25 2.69564 -0.00003 -0.00057 -0.00533 -0.00591 2.68974 D26 -2.67002 -0.00004 0.00012 -0.00157 -0.00148 -2.67150 D27 0.54779 -0.00013 -0.00116 -0.00616 -0.00735 0.54044 D28 1.59054 -0.00008 0.00056 -0.00261 -0.00204 1.58849 D29 -1.47484 -0.00017 -0.00073 -0.00720 -0.00791 -1.48275 D30 0.03666 -0.00003 -0.00263 0.00151 -0.00111 0.03555 D31 -3.08171 -0.00006 -0.00048 -0.00396 -0.00444 -3.08615 D32 3.10072 0.00001 -0.00143 0.00610 0.00466 3.10537 D33 -0.01765 -0.00002 0.00072 0.00062 0.00133 -0.01632 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007548 0.001800 NO RMS Displacement 0.002661 0.001200 NO Predicted change in Energy=-7.139611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638831 -0.060683 -0.036519 2 6 0 1.785576 -0.760182 -0.011674 3 6 0 3.095321 -0.073227 0.304129 4 6 0 3.095233 1.400176 -0.143187 5 6 0 1.785413 2.086979 0.172641 6 6 0 0.638750 1.387348 0.197507 7 1 0 -0.311471 -0.559877 -0.212488 8 1 0 1.781665 -1.838990 -0.151961 9 1 0 3.263745 -0.128072 1.393231 10 1 0 3.936037 1.930588 0.318917 11 1 0 1.781380 3.165787 0.312926 12 1 0 -0.311607 1.886432 0.373491 13 1 0 3.263635 1.455044 -1.232291 14 1 0 3.936181 -0.603542 -0.157984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 2.480028 1.512307 0.000000 4 C 2.859964 2.529752 1.539808 0.000000 5 C 2.443533 2.853121 2.529751 1.512307 0.000000 6 C 1.466821 2.443533 2.859963 2.480029 1.343480 7 H 1.087766 2.116142 3.479936 3.930934 3.398690 8 H 2.117019 1.087898 2.247583 3.495387 3.939367 9 H 2.989799 2.135019 1.103412 2.173597 2.929464 10 H 3.868212 3.460350 2.173084 1.096280 2.161259 11 H 3.440587 3.939367 3.495386 2.247583 1.087898 12 H 2.205153 3.398690 3.930933 3.479937 2.116141 13 H 3.258358 2.929470 2.173598 1.103411 2.135021 14 H 3.343944 2.161260 1.096279 2.173085 3.460350 6 7 8 9 10 6 C 0.000000 7 H 2.205153 0.000000 8 H 3.440587 2.453776 0.000000 9 H 3.258351 3.942963 2.740697 0.000000 10 H 3.343943 4.952387 4.367237 2.417480 0.000000 11 H 2.117019 4.305422 5.026322 3.770142 2.483606 12 H 1.087766 2.515511 4.305422 4.228622 4.248225 13 H 2.989803 4.228628 3.770147 3.065881 1.756278 14 H 3.868213 4.248227 2.483608 1.756277 2.578614 11 12 13 14 11 H 0.000000 12 H 2.453776 0.000000 13 H 2.740696 3.942967 0.000000 14 H 4.367237 4.952387 2.417485 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260638 -0.726134 0.102907 2 6 0 0.113946 -1.425102 0.064448 3 6 0 -1.195848 -0.732231 -0.237946 4 6 0 -1.195873 0.732192 0.237947 5 6 0 0.113898 1.425106 -0.064448 6 6 0 1.260613 0.726176 -0.102907 7 1 0 2.210976 -1.228585 0.269141 8 1 0 0.117935 -2.506435 0.183723 9 1 0 -1.364258 -0.765893 -1.327911 10 1 0 -2.036714 1.271429 -0.213760 11 1 0 0.117851 2.506438 -0.183721 12 1 0 2.210935 1.228659 -0.269139 13 1 0 -1.364289 0.765851 1.327910 14 1 0 -2.036673 -1.271498 0.213755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546031 5.0394716 2.6722382 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5394791749 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000000 0.000024 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418910123 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0102 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 0.000161662 -0.000292318 -0.000133399 2 6 -0.000186735 0.000105510 0.000036202 3 6 -0.000107558 0.000008496 -0.000044455 4 6 -0.000107600 -0.000008404 0.000045597 5 6 -0.000186306 -0.000105313 -0.000036758 6 6 0.000161316 0.000292132 0.000133317 7 1 -0.000051513 0.000111169 -0.000009639 8 1 0.000147613 0.000002946 0.000011065 9 1 0.000017297 -0.000016017 0.000133068 10 1 0.000019269 0.000078377 0.000015459 11 1 0.000147565 -0.000002899 -0.000011010 12 1 -0.000051511 -0.000111179 0.000009757 13 1 0.000017190 0.000016034 -0.000133441 14 1 0.000019310 -0.000078535 -0.000015762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292318 RMS 0.000109602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149963 RMS 0.000064021 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.17D-05 DEPred=-7.14D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.3354D+00 7.4125D-02 Trust test= 1.63D+00 RLast= 2.47D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01278 0.01330 0.01633 0.01980 Eigenvalues --- 0.02215 0.02344 0.03811 0.04203 0.05462 Eigenvalues --- 0.06004 0.09204 0.09330 0.09679 0.12029 Eigenvalues --- 0.12794 0.15956 0.15980 0.15998 0.20518 Eigenvalues --- 0.20955 0.21999 0.28082 0.30981 0.31626 Eigenvalues --- 0.32375 0.32401 0.32886 0.33328 0.35144 Eigenvalues --- 0.35144 0.35177 0.35214 0.37297 0.53660 Eigenvalues --- 0.56029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.18192917D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13441 0.01902 -0.33045 0.17701 Iteration 1 RMS(Cart)= 0.00222572 RMS(Int)= 0.00002000 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00001987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.85785 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R5 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R6 2.90982 0.00005 0.00007 -0.00020 -0.00011 2.90971 R7 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R8 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R9 2.85785 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R11 2.08514 0.00013 0.00077 -0.00023 0.00055 2.08569 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A3 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A4 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A5 2.10698 0.00015 0.00130 0.00015 0.00142 2.10840 A6 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A7 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A8 1.89202 0.00001 0.00018 0.00027 0.00044 1.89246 A9 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A10 1.91166 0.00002 -0.00046 0.00052 0.00004 1.91171 A11 1.91821 0.00004 0.00074 -0.00017 0.00054 1.91875 A12 1.84932 -0.00001 0.00009 -0.00001 0.00009 1.84942 A13 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A14 1.91821 0.00004 0.00074 -0.00017 0.00054 1.91875 A15 1.91167 0.00002 -0.00046 0.00052 0.00004 1.91171 A16 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A17 1.89203 0.00001 0.00017 0.00027 0.00043 1.89246 A18 1.84933 -0.00001 0.00009 -0.00001 0.00009 1.84942 A19 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A20 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A21 2.10698 0.00015 0.00130 0.00015 0.00142 2.10840 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A23 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A24 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 D1 0.03555 -0.00003 -0.00170 -0.00006 -0.00176 0.03379 D2 3.10538 -0.00003 -0.00021 0.00000 -0.00021 3.10516 D3 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D4 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D5 0.23636 0.00007 0.00318 0.00064 0.00382 0.24018 D6 -2.92473 0.00004 0.00233 0.00085 0.00319 -2.92155 D7 -2.92473 0.00004 0.00233 0.00085 0.00318 -2.92155 D8 0.19736 0.00001 0.00149 0.00106 0.00255 0.19991 D9 -0.52220 -0.00001 -0.00088 -0.00098 -0.00187 -0.52408 D10 1.58849 0.00001 -0.00158 -0.00038 -0.00195 1.58654 D11 -2.67151 -0.00002 -0.00143 -0.00035 -0.00180 -2.67331 D12 2.68973 -0.00002 -0.00242 -0.00106 -0.00348 2.68625 D13 -1.48276 0.00000 -0.00312 -0.00045 -0.00356 -1.48632 D14 0.54043 -0.00003 -0.00297 -0.00043 -0.00341 0.53702 D15 0.73165 0.00005 0.00229 0.00137 0.00367 0.73532 D16 2.89059 0.00001 0.00236 0.00072 0.00309 2.89368 D17 -1.36764 0.00003 0.00263 0.00090 0.00353 -1.36410 D18 -1.36763 0.00003 0.00262 0.00090 0.00353 -1.36410 D19 0.79131 -0.00001 0.00270 0.00025 0.00295 0.79426 D20 2.81627 0.00001 0.00296 0.00044 0.00339 2.81966 D21 2.89060 0.00001 0.00236 0.00072 0.00308 2.89368 D22 -1.23364 -0.00003 0.00243 0.00007 0.00251 -1.23113 D23 0.79131 -0.00001 0.00270 0.00025 0.00295 0.79426 D24 -0.52220 -0.00001 -0.00088 -0.00098 -0.00187 -0.52407 D25 2.68974 -0.00002 -0.00242 -0.00106 -0.00348 2.68626 D26 -2.67150 -0.00002 -0.00143 -0.00035 -0.00180 -2.67330 D27 0.54044 -0.00003 -0.00297 -0.00043 -0.00341 0.53703 D28 1.58849 0.00001 -0.00158 -0.00038 -0.00195 1.58654 D29 -1.48275 0.00000 -0.00312 -0.00045 -0.00356 -1.48631 D30 0.03555 -0.00003 -0.00170 -0.00006 -0.00176 0.03379 D31 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D32 3.10537 -0.00003 -0.00021 0.00000 -0.00021 3.10516 D33 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006454 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-1.692858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639177 -0.060609 -0.037793 2 6 0 1.785766 -0.760083 -0.011913 3 6 0 3.094836 -0.072813 0.305390 4 6 0 3.094747 1.399762 -0.144445 5 6 0 1.785603 2.086880 0.172880 6 6 0 0.639095 1.387274 0.198780 7 1 0 -0.311493 -0.558393 -0.215720 8 1 0 1.783652 -1.838684 -0.153678 9 1 0 3.261561 -0.125763 1.395139 10 1 0 3.936207 1.931203 0.315501 11 1 0 1.783366 3.165482 0.314643 12 1 0 -0.311629 1.884948 0.376723 13 1 0 3.261449 1.452733 -1.234197 14 1 0 3.936350 -0.604157 -0.154570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.479553 1.512179 0.000000 4 C 2.859001 2.529017 1.539750 0.000000 5 C 2.443438 2.852954 2.529017 1.512179 0.000000 6 C 1.467083 2.443437 2.859000 2.479553 1.343354 7 H 1.087759 2.116769 3.480002 3.929621 3.397983 8 H 2.117735 1.087880 2.246830 3.493793 3.939124 9 H 2.989053 2.135446 1.103700 2.173792 2.927142 10 H 3.868144 3.460436 2.173497 1.096373 2.160943 11 H 3.441082 3.939124 3.493793 2.246830 1.087880 12 H 2.204779 3.397983 3.929621 3.480003 2.116769 13 H 3.255441 2.927143 2.173793 1.103700 2.135446 14 H 3.343715 2.160943 1.096373 2.173497 3.460436 6 7 8 9 10 6 C 0.000000 7 H 2.204779 0.000000 8 H 3.441082 2.456140 0.000000 9 H 3.255439 3.943190 2.741742 0.000000 10 H 3.343715 4.952094 4.366425 2.419064 0.000000 11 H 2.117735 4.305457 5.026032 3.766274 2.481566 12 H 1.087759 2.514141 4.305457 4.224668 4.248529 13 H 2.989054 4.224670 3.766275 3.066766 1.756644 14 H 3.868144 4.248529 2.481565 1.756644 2.578568 11 12 13 14 11 H 0.000000 12 H 2.456140 0.000000 13 H 2.741740 3.943191 0.000000 14 H 4.366425 4.952094 2.419066 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260296 -0.726130 0.103959 2 6 0 0.113751 -1.425029 0.064253 3 6 0 -1.195359 -0.731707 -0.239421 4 6 0 -1.195368 0.731693 0.239421 5 6 0 0.113735 1.425030 -0.064252 6 6 0 1.260287 0.726145 -0.103960 7 1 0 2.210996 -1.227272 0.272025 8 1 0 0.115933 -2.506220 0.184678 9 1 0 -1.362073 -0.763125 -1.330006 10 1 0 -2.036858 1.272064 -0.209943 11 1 0 0.115904 2.506222 -0.184676 12 1 0 2.210981 1.227298 -0.272025 13 1 0 -1.362083 0.763110 1.330005 14 1 0 -2.036843 -1.272088 0.209942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408678 2.6736367 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5575842107 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000000 0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911809 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 0.000029958 -0.000091692 -0.000009551 2 6 -0.000053519 -0.000003460 -0.000023562 3 6 0.000044933 0.000043739 0.000052873 4 6 0.000044822 -0.000043740 -0.000052961 5 6 -0.000053522 0.000003462 0.000023533 6 6 0.000029964 0.000091745 0.000009552 7 1 -0.000004208 0.000007533 -0.000002036 8 1 0.000000191 -0.000007427 0.000005725 9 1 -0.000010165 0.000001158 -0.000033454 10 1 -0.000007128 0.000006416 -0.000005643 11 1 0.000000178 0.000007412 -0.000005673 12 1 -0.000004200 -0.000007539 0.000002026 13 1 -0.000010158 -0.000001223 0.000033511 14 1 -0.000007145 -0.000006385 0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091745 RMS 0.000031679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070285 RMS 0.000013917 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.69D-06 DEPred=-1.69D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3354D+00 4.7596D-02 Trust test= 9.96D-01 RLast= 1.59D-02 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01334 0.01634 0.01975 Eigenvalues --- 0.02230 0.02345 0.03814 0.04223 0.05462 Eigenvalues --- 0.05993 0.09006 0.09324 0.09576 0.12025 Eigenvalues --- 0.12306 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28060 0.30979 0.31659 Eigenvalues --- 0.32375 0.32886 0.32975 0.33220 0.35143 Eigenvalues --- 0.35144 0.35177 0.35216 0.38139 0.53655 Eigenvalues --- 0.55699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62750525D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25718 -0.28847 0.01524 0.05231 -0.03626 Iteration 1 RMS(Cart)= 0.00075737 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R5 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R6 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R7 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R8 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.06913 -0.00001 -0.00002 -0.00004 -0.00007 2.06906 A4 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A5 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A8 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A9 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A10 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A11 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A16 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A17 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A20 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A21 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.06913 -0.00001 -0.00002 -0.00004 -0.00007 2.06906 A24 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 D1 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D2 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10505 D3 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D4 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D5 0.24018 0.00000 0.00066 -0.00005 0.00061 0.24079 D6 -2.92155 0.00000 0.00064 0.00000 0.00064 -2.92091 D7 -2.92155 0.00000 0.00064 0.00000 0.00064 -2.92091 D8 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D9 -0.52408 0.00000 -0.00095 -0.00007 -0.00102 -0.52509 D10 1.58654 0.00000 -0.00098 -0.00020 -0.00118 1.58536 D11 -2.67331 -0.00001 -0.00081 -0.00022 -0.00103 -2.67434 D12 2.68625 0.00000 -0.00101 0.00007 -0.00094 2.68532 D13 -1.48632 0.00000 -0.00105 -0.00005 -0.00110 -1.48741 D14 0.53702 0.00000 -0.00088 -0.00008 -0.00095 0.53607 D15 0.73532 0.00001 0.00140 0.00011 0.00151 0.73682 D16 2.89368 0.00000 0.00127 0.00016 0.00144 2.89512 D17 -1.36410 0.00001 0.00145 0.00019 0.00164 -1.36247 D18 -1.36410 0.00001 0.00145 0.00019 0.00164 -1.36247 D19 0.79426 0.00000 0.00132 0.00025 0.00157 0.79583 D20 2.81966 0.00000 0.00149 0.00027 0.00177 2.82143 D21 2.89368 0.00000 0.00127 0.00016 0.00144 2.89512 D22 -1.23113 0.00000 0.00115 0.00022 0.00136 -1.22977 D23 0.79426 0.00000 0.00132 0.00025 0.00157 0.79583 D24 -0.52407 0.00000 -0.00095 -0.00008 -0.00102 -0.52509 D25 2.68626 0.00000 -0.00101 0.00007 -0.00094 2.68532 D26 -2.67330 -0.00001 -0.00081 -0.00023 -0.00103 -2.67434 D27 0.53703 0.00000 -0.00088 -0.00008 -0.00095 0.53608 D28 1.58654 0.00000 -0.00098 -0.00020 -0.00118 1.58536 D29 -1.48631 0.00000 -0.00105 -0.00005 -0.00110 -1.48741 D30 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D31 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D32 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D33 -0.01586 0.00000 0.00001 -0.00015 -0.00014 -0.01601 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002535 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-4.919857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639326 -0.060612 -0.038141 2 6 0 1.785897 -0.760080 -0.012229 3 6 0 3.094790 -0.072644 0.305798 4 6 0 3.094701 1.399594 -0.144853 5 6 0 1.785734 2.086878 0.173196 6 6 0 0.639244 1.387277 0.199127 7 1 0 -0.311347 -0.558199 -0.216608 8 1 0 1.783924 -1.838639 -0.154375 9 1 0 3.260601 -0.124906 1.395668 10 1 0 3.936517 1.931271 0.314160 11 1 0 1.783638 3.165436 0.315341 12 1 0 -0.311484 1.884754 0.377610 13 1 0 3.260488 1.451875 -1.234726 14 1 0 3.936660 -0.604224 -0.153229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443486 2.852989 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087760 2.116828 3.480006 3.929283 3.397959 8 H 2.117781 1.087887 2.246968 3.493476 3.939160 9 H 2.988482 2.135502 1.103649 2.173667 2.926031 10 H 3.868227 3.460500 2.173534 1.096371 2.161007 11 H 3.441190 3.939160 3.493476 2.246968 1.087887 12 H 2.204843 3.397959 3.929283 3.480006 2.116828 13 H 3.254217 2.926032 2.173667 1.103649 2.135502 14 H 3.343826 2.161007 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204843 0.000000 8 H 3.441190 2.456331 0.000000 9 H 3.254216 3.942840 2.742278 0.000000 10 H 3.343826 4.952123 4.366394 2.419584 0.000000 11 H 2.117781 4.305507 5.026072 3.764954 2.481542 12 H 1.087760 2.514182 4.305507 4.223146 4.248729 13 H 2.988483 4.223147 3.764954 3.066792 1.756668 14 H 3.868228 4.248729 2.481542 1.756668 2.578214 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 2.742277 3.942841 0.000000 14 H 4.366394 4.952123 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260196 -0.726164 0.104181 2 6 0 0.113666 -1.425044 0.064321 3 6 0 -1.195264 -0.731482 -0.239954 4 6 0 -1.195265 0.731481 0.239954 5 6 0 0.113664 1.425044 -0.064320 6 6 0 1.260196 0.726166 -0.104181 7 1 0 2.210897 -1.227154 0.272703 8 1 0 0.115701 -2.506222 0.184940 9 1 0 -1.361063 -0.762020 -1.330650 10 1 0 -2.037108 1.272153 -0.208379 11 1 0 0.115698 2.506222 -0.184939 12 1 0 2.210895 1.227157 -0.272703 13 1 0 -1.361065 0.762019 1.330650 14 1 0 -2.037107 -1.272155 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547706 5.0411548 2.6739982 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609259023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0102 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 0.000007698 -0.000016268 -0.000001057 2 6 -0.000016585 -0.000000107 0.000000888 3 6 0.000018346 0.000010320 0.000007106 4 6 0.000018342 -0.000010305 -0.000007110 5 6 -0.000016572 0.000000121 -0.000000925 6 6 0.000007691 0.000016265 0.000001048 7 1 -0.000001288 0.000001966 0.000001824 8 1 -0.000001270 0.000000267 0.000003163 9 1 -0.000001398 -0.000001968 -0.000004152 10 1 -0.000005491 -0.000000643 -0.000000950 11 1 -0.000001261 -0.000000274 -0.000003141 12 1 -0.000001289 -0.000001977 -0.000001818 13 1 -0.000001414 0.000001947 0.000004172 14 1 -0.000005510 0.000000656 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018346 RMS 0.000007461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012347 RMS 0.000003196 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.35D-08 DEPred=-4.92D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.07D-03 DXMaxT set to 7.94D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01635 0.01963 Eigenvalues --- 0.02261 0.02345 0.03815 0.04200 0.05462 Eigenvalues --- 0.06009 0.08884 0.09322 0.09407 0.12022 Eigenvalues --- 0.12108 0.15937 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28041 0.30978 0.31343 Eigenvalues --- 0.32313 0.32375 0.32886 0.33373 0.35020 Eigenvalues --- 0.35144 0.35165 0.35177 0.35438 0.53654 Eigenvalues --- 0.54547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07253 -0.08481 0.00859 -0.00350 0.00718 Iteration 1 RMS(Cart)= 0.00021082 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R5 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R6 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R7 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R8 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A4 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A5 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A9 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A10 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A11 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A16 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A17 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A20 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A21 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A24 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 D1 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D2 3.10505 0.00000 -0.00003 0.00003 0.00000 3.10504 D3 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D4 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D5 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D6 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D7 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D8 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D9 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D10 1.58536 0.00000 0.00032 0.00002 0.00035 1.58570 D11 -2.67434 0.00000 0.00025 0.00002 0.00028 -2.67406 D12 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D13 -1.48741 0.00000 0.00037 -0.00002 0.00034 -1.48707 D14 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D15 0.73682 0.00000 -0.00037 -0.00002 -0.00039 0.73643 D16 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D17 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D18 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D19 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79537 D20 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D21 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D22 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79537 D24 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D25 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D26 -2.67434 0.00000 0.00025 0.00002 0.00028 -2.67406 D27 0.53608 0.00000 0.00030 -0.00002 0.00028 0.53635 D28 1.58536 0.00000 0.00032 0.00002 0.00034 1.58570 D29 -1.48741 0.00000 0.00037 -0.00002 0.00034 -1.48707 D30 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D31 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D32 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D33 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.729395D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7261 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4323 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.8645 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5317 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.9451 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.9451 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5317 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8645 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.4323 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4049 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6676 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.8079 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5486 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9342 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.906 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.8888 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.7961 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.3557 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.3557 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.4924 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0857 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.8344 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -153.2282 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.8574 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.2226 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 30.7148 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.2169 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 165.8781 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -78.0637 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.0636 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.5975 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 161.6557 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 165.8782 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -70.4607 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 45.5975 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0856 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.8574 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -153.2282 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 30.7149 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 90.8344 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -85.2225 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.8888 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.9059 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639326 -0.060612 -0.038141 2 6 0 1.785897 -0.760080 -0.012229 3 6 0 3.094790 -0.072644 0.305798 4 6 0 3.094701 1.399594 -0.144853 5 6 0 1.785734 2.086878 0.173196 6 6 0 0.639244 1.387277 0.199127 7 1 0 -0.311347 -0.558199 -0.216608 8 1 0 1.783924 -1.838639 -0.154375 9 1 0 3.260601 -0.124906 1.395668 10 1 0 3.936517 1.931271 0.314160 11 1 0 1.783638 3.165436 0.315341 12 1 0 -0.311484 1.884754 0.377610 13 1 0 3.260488 1.451875 -1.234726 14 1 0 3.936660 -0.604224 -0.153229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443486 2.852989 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087760 2.116828 3.480006 3.929283 3.397959 8 H 2.117781 1.087887 2.246968 3.493476 3.939160 9 H 2.988482 2.135502 1.103649 2.173667 2.926031 10 H 3.868227 3.460500 2.173534 1.096371 2.161007 11 H 3.441190 3.939160 3.493476 2.246968 1.087887 12 H 2.204843 3.397959 3.929283 3.480006 2.116828 13 H 3.254217 2.926032 2.173667 1.103649 2.135502 14 H 3.343826 2.161007 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204843 0.000000 8 H 3.441190 2.456331 0.000000 9 H 3.254216 3.942840 2.742278 0.000000 10 H 3.343826 4.952123 4.366394 2.419584 0.000000 11 H 2.117781 4.305507 5.026072 3.764954 2.481542 12 H 1.087760 2.514182 4.305507 4.223146 4.248729 13 H 2.988483 4.223147 3.764954 3.066792 1.756668 14 H 3.868228 4.248729 2.481542 1.756668 2.578214 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 2.742277 3.942841 0.000000 14 H 4.366394 4.952123 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260196 -0.726164 0.104181 2 6 0 0.113666 -1.425044 0.064321 3 6 0 -1.195264 -0.731482 -0.239954 4 6 0 -1.195265 0.731481 0.239954 5 6 0 0.113664 1.425044 -0.064320 6 6 0 1.260196 0.726166 -0.104181 7 1 0 2.210897 -1.227154 0.272703 8 1 0 0.115701 -2.506222 0.184940 9 1 0 -1.361063 -0.762020 -1.330650 10 1 0 -2.037108 1.272153 -0.208379 11 1 0 0.115698 2.506222 -0.184939 12 1 0 2.210895 1.227157 -0.272703 13 1 0 -1.361065 0.762019 1.330650 14 1 0 -2.037107 -1.272155 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547706 5.0411548 2.6739982 ********************************************************************** 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) 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) (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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.035436 -0.027372 -0.032211 0.435981 2 C 0.665112 4.934231 0.371965 -0.028050 -0.039849 -0.032211 3 C -0.035436 0.371965 5.031065 0.372943 -0.028050 -0.027372 4 C -0.027372 -0.028050 0.372943 5.031065 0.371965 -0.035436 5 C -0.032211 -0.039849 -0.028050 0.371965 4.934231 0.665112 6 C 0.435981 -0.032211 -0.027372 -0.035436 0.665112 4.826546 7 H 0.361585 -0.050021 0.006482 -0.000093 0.005827 -0.047882 8 H -0.035830 0.361438 -0.051529 0.003777 0.000278 0.005068 9 H -0.007369 -0.041263 0.359874 -0.036899 0.001472 0.003809 10 H 0.000777 0.003799 -0.032908 0.364904 -0.029602 0.003142 11 H 0.005068 0.000278 0.003777 -0.051529 0.361438 -0.035830 12 H -0.047882 0.005827 -0.000093 0.006482 -0.050021 0.361585 13 H 0.003809 0.001472 -0.036899 0.359874 -0.041263 -0.007369 14 H 0.003142 -0.029602 0.364904 -0.032908 0.003799 0.000777 7 8 9 10 11 12 1 C 0.361585 -0.035830 -0.007369 0.000777 0.005068 -0.047882 2 C -0.050021 0.361438 -0.041263 0.003799 0.000278 0.005827 3 C 0.006482 -0.051529 0.359874 -0.032908 0.003777 -0.000093 4 C -0.000093 0.003777 -0.036899 0.364904 -0.051529 0.006482 5 C 0.005827 0.000278 0.001472 -0.029602 0.361438 -0.050021 6 C -0.047882 0.005068 0.003809 0.003142 -0.035830 0.361585 7 H 0.614979 -0.008026 -0.000178 0.000009 -0.000167 -0.005102 8 H -0.008026 0.600692 0.002542 -0.000140 0.000013 -0.000167 9 H -0.000178 0.002542 0.606489 -0.006978 0.000035 0.000007 10 H 0.000009 -0.000140 -0.006978 0.599606 -0.004162 -0.000148 11 H -0.000167 0.000013 0.000035 -0.004162 0.600692 -0.008026 12 H -0.005102 -0.000167 0.000007 -0.000148 -0.008026 0.614979 13 H 0.000007 0.000035 0.006698 -0.037742 0.002542 -0.000178 14 H -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 0.000009 13 14 1 C 0.003809 0.003142 2 C 0.001472 -0.029602 3 C -0.036899 0.364904 4 C 0.359874 -0.032908 5 C -0.041263 0.003799 6 C -0.007369 0.000777 7 H 0.000007 -0.000148 8 H 0.000035 -0.004162 9 H 0.006698 -0.037742 10 H -0.037742 -0.000081 11 H 0.002542 -0.000140 12 H -0.000178 0.000009 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.298724 4 C -0.298724 5 C -0.123125 6 C -0.115919 7 H 0.122729 8 H 0.126011 9 H 0.149503 10 H 0.139525 11 H 0.126011 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C -0.009696 4 C -0.009696 5 C 0.002886 6 C 0.006810 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609259023D+02 E-N=-9.769112949782D+02 KE= 2.310703020383D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H8|YTS15|16-Nov- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.6393255049,-0.0606115122,-0.038141 1782|C,1.7858974556,-0.7600796466,-0.0122290435|C,3.0947896329,-0.0726 442917,0.3057980435|C,3.0947007137,1.3995936724,-0.1448533914|C,1.7857 342884,2.0868775239,0.173195625|C,0.6392437497,1.387276706,0.199127426 6|H,-0.3113472994,-0.5581986803,-0.2166080679|H,1.7839239957,-1.838638 5642,-0.1543751694|H,3.260601039,-0.1249063787,1.3956677276|H,3.936516 922,1.9312709033,0.3141600626|H,1.7836382528,3.16543634,0.3153408413|H ,-0.311483596,1.8847540237,0.3776100317|H,3.2604881979,1.4518754272,-1 .2347258085|H,3.936659843,-0.6042242429,-0.1532290993||Version=EM64W-G 09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.545e-009|RMSF=7.461e-006|Di pole=0.1485159,0.0000087,-0.0000015|Quadrupole=1.1522426,0.893519,-2.0 457616,0.0000177,-0.0000473,0.3571543|PG=C01 [X(C6H8)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:56:55 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6393255049,-0.0606115122,-0.0381411782 C,0,1.7858974556,-0.7600796466,-0.0122290435 C,0,3.0947896329,-0.0726442917,0.3057980435 C,0,3.0947007137,1.3995936724,-0.1448533914 C,0,1.7857342884,2.0868775239,0.173195625 C,0,0.6392437497,1.387276706,0.1991274266 H,0,-0.3113472994,-0.5581986803,-0.2166080679 H,0,1.7839239957,-1.8386385642,-0.1543751694 H,0,3.260601039,-0.1249063787,1.3956677276 H,0,3.936516922,1.9312709033,0.3141600626 H,0,1.7836382528,3.16543634,0.3153408413 H,0,-0.311483596,1.8847540237,0.3776100317 H,0,3.2604881979,1.4518754272,-1.2347258085 H,0,3.936659843,-0.6042242429,-0.1532290993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5397 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0879 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4049 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8079 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.4323 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 110.8645 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5317 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.9451 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 105.9696 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5317 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.4323 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.9696 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.4049 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.6676 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.8079 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.5486 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.7261 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.9342 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.906 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.8888 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.917 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 13.7961 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -167.3557 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -167.3557 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 11.4924 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -30.0857 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 90.8344 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -153.2282 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 153.8574 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -85.2226 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 30.7148 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 42.2169 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 165.8781 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -78.0637 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -78.0636 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 45.5975 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 161.6557 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 165.8782 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -70.4607 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 45.5975 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -30.0856 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 153.8574 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -153.2282 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 30.7149 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 90.8344 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -85.2225 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -176.8888 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 177.9059 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.917 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 0.639326 -0.060612 -0.038141 2 6 0 1.785897 -0.760080 -0.012229 3 6 0 3.094790 -0.072644 0.305798 4 6 0 3.094701 1.399594 -0.144853 5 6 0 1.785734 2.086878 0.173196 6 6 0 0.639244 1.387277 0.199127 7 1 0 -0.311347 -0.558199 -0.216608 8 1 0 1.783924 -1.838639 -0.154375 9 1 0 3.260601 -0.124906 1.395668 10 1 0 3.936517 1.931271 0.314160 11 1 0 1.783638 3.165436 0.315341 12 1 0 -0.311484 1.884754 0.377610 13 1 0 3.260488 1.451875 -1.234726 14 1 0 3.936660 -0.604224 -0.153229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858750 2.528783 1.539666 0.000000 5 C 2.443486 2.852989 2.528783 1.512252 0.000000 6 C 1.467200 2.443486 2.858750 2.479464 1.343337 7 H 1.087760 2.116828 3.480006 3.929283 3.397959 8 H 2.117781 1.087887 2.246968 3.493476 3.939160 9 H 2.988482 2.135502 1.103649 2.173667 2.926031 10 H 3.868227 3.460500 2.173534 1.096371 2.161007 11 H 3.441190 3.939160 3.493476 2.246968 1.087887 12 H 2.204843 3.397959 3.929283 3.480006 2.116828 13 H 3.254217 2.926032 2.173667 1.103649 2.135502 14 H 3.343826 2.161007 1.096371 2.173534 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.204843 0.000000 8 H 3.441190 2.456331 0.000000 9 H 3.254216 3.942840 2.742278 0.000000 10 H 3.343826 4.952123 4.366394 2.419584 0.000000 11 H 2.117781 4.305507 5.026072 3.764954 2.481542 12 H 1.087760 2.514182 4.305507 4.223146 4.248729 13 H 2.988483 4.223147 3.764954 3.066792 1.756668 14 H 3.868228 4.248729 2.481542 1.756668 2.578214 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 2.742277 3.942841 0.000000 14 H 4.366394 4.952123 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260196 -0.726164 0.104181 2 6 0 0.113666 -1.425044 0.064321 3 6 0 -1.195264 -0.731482 -0.239954 4 6 0 -1.195265 0.731481 0.239954 5 6 0 0.113664 1.425044 -0.064320 6 6 0 1.260196 0.726166 -0.104181 7 1 0 2.210897 -1.227154 0.272703 8 1 0 0.115701 -2.506222 0.184940 9 1 0 -1.361063 -0.762020 -1.330650 10 1 0 -2.037108 1.272153 -0.208379 11 1 0 0.115698 2.506222 -0.184939 12 1 0 2.210895 1.227157 -0.272703 13 1 0 -1.361065 0.762019 1.330650 14 1 0 -2.037107 -1.272155 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547706 5.0411548 2.6739982 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609259023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex2_endo\endo_reactant_optmin_B3LYP.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=17066706. 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(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.14D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) 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) (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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.665112 -0.035436 -0.027372 -0.032211 0.435981 2 C 0.665112 4.934231 0.371965 -0.028050 -0.039849 -0.032211 3 C -0.035436 0.371965 5.031065 0.372943 -0.028050 -0.027372 4 C -0.027372 -0.028050 0.372943 5.031065 0.371965 -0.035436 5 C -0.032211 -0.039849 -0.028050 0.371965 4.934231 0.665112 6 C 0.435981 -0.032211 -0.027372 -0.035436 0.665112 4.826546 7 H 0.361585 -0.050021 0.006482 -0.000093 0.005827 -0.047882 8 H -0.035830 0.361438 -0.051529 0.003777 0.000278 0.005068 9 H -0.007369 -0.041263 0.359874 -0.036899 0.001472 0.003809 10 H 0.000777 0.003799 -0.032908 0.364904 -0.029602 0.003142 11 H 0.005068 0.000278 0.003777 -0.051529 0.361438 -0.035830 12 H -0.047882 0.005827 -0.000093 0.006482 -0.050021 0.361585 13 H 0.003809 0.001472 -0.036899 0.359874 -0.041263 -0.007369 14 H 0.003142 -0.029602 0.364904 -0.032908 0.003799 0.000777 7 8 9 10 11 12 1 C 0.361585 -0.035830 -0.007369 0.000777 0.005068 -0.047882 2 C -0.050021 0.361438 -0.041263 0.003799 0.000278 0.005827 3 C 0.006482 -0.051529 0.359874 -0.032908 0.003777 -0.000093 4 C -0.000093 0.003777 -0.036899 0.364904 -0.051529 0.006482 5 C 0.005827 0.000278 0.001472 -0.029602 0.361438 -0.050021 6 C -0.047882 0.005068 0.003809 0.003142 -0.035830 0.361585 7 H 0.614979 -0.008026 -0.000178 0.000009 -0.000167 -0.005102 8 H -0.008026 0.600692 0.002542 -0.000140 0.000013 -0.000167 9 H -0.000178 0.002542 0.606489 -0.006978 0.000035 0.000007 10 H 0.000009 -0.000140 -0.006978 0.599606 -0.004162 -0.000148 11 H -0.000167 0.000013 0.000035 -0.004162 0.600692 -0.008026 12 H -0.005102 -0.000167 0.000007 -0.000148 -0.008026 0.614979 13 H 0.000007 0.000035 0.006698 -0.037742 0.002542 -0.000178 14 H -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 0.000009 13 14 1 C 0.003809 0.003142 2 C 0.001472 -0.029602 3 C -0.036899 0.364904 4 C 0.359874 -0.032908 5 C -0.041263 0.003799 6 C -0.007369 0.000777 7 H 0.000007 -0.000148 8 H 0.000035 -0.004162 9 H 0.006698 -0.037742 10 H -0.037742 -0.000081 11 H 0.002542 -0.000140 12 H -0.000178 0.000009 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.298724 4 C -0.298724 5 C -0.123125 6 C -0.115919 7 H 0.122729 8 H 0.126011 9 H 0.149503 10 H 0.139525 11 H 0.126011 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C -0.009696 4 C -0.009696 5 C 0.002886 6 C 0.006810 APT charges: 1 1 C 0.000927 2 C -0.029413 3 C 0.103924 4 C 0.103924 5 C -0.029413 6 C 0.000927 7 H 0.001357 8 H -0.002467 9 H -0.043327 10 H -0.031001 11 H -0.002467 12 H 0.001357 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C -0.031880 3 C 0.029596 4 C 0.029596 5 C -0.031880 6 C 0.002284 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609259023D+02 E-N=-9.769112936183D+02 KE= 2.310703016655D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 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 --- -12.5887 -7.8212 -4.9431 0.0005 0.0007 0.0010 Low frequencies --- 189.1873 300.9956 480.9317 Diagonal vibrational polarizability: 0.9949521 1.1421408 3.9889870 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 -- 189.1873 300.9951 480.9317 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 2 6 -0.02 0.01 0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 3 6 0.04 0.05 -0.14 0.05 0.01 -0.04 0.13 0.13 0.07 4 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 5 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 6 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 7 1 -0.04 0.04 0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 8 1 -0.06 0.03 0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 9 1 0.29 0.28 -0.18 0.34 0.08 -0.09 0.31 0.33 0.03 10 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 11 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 12 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 13 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3749 572.5834 674.7482 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 2 6 0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 0.01 0.06 3 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 4 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 5 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 6 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 7 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 8 1 0.01 0.02 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 9 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 10 1 0.13 0.05 -0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 11 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 12 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 13 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 14 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.2533 781.6815 858.7736 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 2 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 3 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 4 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 5 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 6 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 7 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 8 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 9 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 10 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 11 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 12 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 13 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 14 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.2278 971.2249 972.5733 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 2 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 3 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 4 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 5 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 6 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 7 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 8 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 9 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 10 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 11 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 12 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 13 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 14 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6113 1053.4389 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 2 6 -0.01 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 3 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 4 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 5 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 6 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 7 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 8 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 9 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 10 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 11 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 12 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 13 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 14 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0503 1182.5799 1201.1932 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 3 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 4 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 5 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 6 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 8 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 9 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 10 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 11 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 12 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4663 1280.9256 1369.8365 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 2 6 -0.04 -0.03 0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 3 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 5 6 0.04 -0.03 0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 6 6 -0.02 0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 7 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 8 1 -0.53 -0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 0.04 9 1 -0.05 0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 10 1 -0.05 -0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 11 1 0.53 -0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 0.04 12 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 13 1 0.05 0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 14 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4019 1418.5323 1456.0626 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 2 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 3 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 4 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 5 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 6 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 7 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 8 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 9 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 10 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 11 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 12 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 13 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 14 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5903 1659.4708 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 3 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 4 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 6 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 7 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 8 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 9 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 10 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 11 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 12 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 13 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 14 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2959 2979.8679 2991.0250 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 4 6 -0.04 0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 5 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.07 0.01 -0.01 0.10 0.02 0.69 0.09 0.01 0.68 10 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 11 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 14 1 0.12 -0.03 0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6366 3075.9609 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9965 0.2023 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 -0.04 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 4 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 9 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 10 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 11 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 13 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 0.02 0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2062 3187.6907 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2536 23.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 0.05 -0.02 0.01 2 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 6 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 0.05 0.02 -0.01 7 1 0.35 -0.19 0.06 0.38 -0.19 0.07 -0.50 0.27 -0.09 8 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.03 -0.02 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 11 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 12 1 0.35 0.19 -0.06 -0.38 -0.19 0.07 -0.50 -0.27 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03721 358.00155 674.92236 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328045D-43 -43.484067 -100.125765 Total V=0 0.994793D+13 12.997733 29.928385 Vib (Bot) 0.110805D-55 -55.955439 -128.842161 Vib (Bot) 1 0.105821D+01 0.024571 0.056577 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459701 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211990 Vib (V=0) 1 0.167039D+01 0.222817 0.513055 Vib (V=0) 2 0.130545D+01 0.115762 0.266552 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007729 -0.000016263 -0.000001051 2 6 -0.000016613 -0.000000089 0.000000887 3 6 0.000018332 0.000010311 0.000007104 4 6 0.000018328 -0.000010296 -0.000007109 5 6 -0.000016599 0.000000103 -0.000000925 6 6 0.000007721 0.000016259 0.000001042 7 1 -0.000001289 0.000001966 0.000001823 8 1 -0.000001267 0.000000267 0.000003162 9 1 -0.000001394 -0.000001966 -0.000004150 10 1 -0.000005486 -0.000000642 -0.000000948 11 1 -0.000001258 -0.000000274 -0.000003140 12 1 -0.000001290 -0.000001976 -0.000001816 13 1 -0.000001409 0.000001945 0.000004169 14 1 -0.000005504 0.000000655 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018332 RMS 0.000007463 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012340 RMS 0.000003196 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018570 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R7 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R8 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A4 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A5 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A9 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A10 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A11 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A16 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A17 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A20 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A21 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A24 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 D1 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D2 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D3 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D4 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D5 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D6 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D7 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D8 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D9 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D10 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D11 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D12 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D13 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D14 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D15 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73648 D16 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D17 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D18 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D19 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D20 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D21 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D22 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D25 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D26 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D27 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D28 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D29 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D30 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D31 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D32 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D33 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.602402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7261 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4323 -DE/DX = 0.0 ! ! A9 A(2,3,14) 110.8645 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5317 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.9451 -DE/DX = 0.0 ! ! A12 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.9451 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5317 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8645 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.4323 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4049 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6676 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.8079 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5486 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9342 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.906 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.8888 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.7961 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.3557 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.3557 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.4924 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0857 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.8344 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -153.2282 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.8574 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.2226 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 30.7148 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.2169 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 165.8781 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -78.0637 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.0636 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.5975 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 161.6557 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 165.8782 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -70.4607 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 45.5975 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0856 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.8574 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -153.2282 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 30.7149 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 90.8344 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -85.2225 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.8888 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.9059 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H8|YTS15|16-Nov- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.6393255049,-0.0606115122,-0.03814 11782|C,1.7858974556,-0.7600796466,-0.0122290435|C,3.0947896329,-0.072 6442917,0.3057980435|C,3.0947007137,1.3995936724,-0.1448533914|C,1.785 7342884,2.0868775239,0.173195625|C,0.6392437497,1.387276706,0.19912742 66|H,-0.3113472994,-0.5581986803,-0.2166080679|H,1.7839239957,-1.83863 85642,-0.1543751694|H,3.260601039,-0.1249063787,1.3956677276|H,3.93651 6922,1.9312709033,0.3141600626|H,1.7836382528,3.16543634,0.3153408413| H,-0.311483596,1.8847540237,0.3776100317|H,3.2604881979,1.4518754272,- 1.2347258085|H,3.936659843,-0.6042242429,-0.1532290993||Version=EM64W- 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A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:59:07 2017.