Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. 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 09-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.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; ------------------ PSRWCYCLOHEXAB3LYP ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.10482 0.7637 -1.26813 C 0.10482 -0.7637 -1.26813 C 0.06654 -1.45068 -0.10016 C -0.3001 -0.7097 1.19706 C 0.3001 0.7097 1.19706 C -0.06654 1.45068 -0.10016 H 0.26836 -1.28239 -2.18961 H -0.26836 1.28239 -2.18961 H -1.36689 -0.65063 1.25519 H 0.0774 -1.2401 2.04622 H -0.0774 1.2401 2.04622 H 1.36689 0.65063 1.25519 H -0.26688 2.50164 -0.08443 H 0.26688 -2.50164 -0.08443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3556 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5383 estimate D2E/DX2 ! ! R7 R(3,14) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5411 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.5383 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8834 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0688 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0436 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0688 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0436 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.3409 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.3553 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.5385 estimate D2E/DX2 ! ! A11 A(3,4,9) 108.0614 estimate D2E/DX2 ! ! A12 A(3,4,10) 110.2656 estimate D2E/DX2 ! ! A13 A(5,4,9) 109.722 estimate D2E/DX2 ! ! A14 A(5,4,10) 108.6117 estimate D2E/DX2 ! ! A15 A(9,4,10) 109.6334 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.5385 estimate D2E/DX2 ! ! A17 A(4,5,11) 108.6117 estimate D2E/DX2 ! ! A18 A(4,5,12) 109.722 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.2656 estimate D2E/DX2 ! ! A20 A(6,5,12) 108.0614 estimate D2E/DX2 ! ! A21 A(11,5,12) 109.6334 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,13) 120.3409 estimate D2E/DX2 ! ! A24 A(5,6,13) 120.3553 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 12.8327 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -167.9138 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -167.9138 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 11.3396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -176.4621 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -174.2995 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 4.2843 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 4.9542 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -176.4621 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -174.2995 estimate D2E/DX2 ! ! D12 D(7,2,3,14) 4.2843 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 82.7473 estimate D2E/DX2 ! ! D15 D(2,3,4,10) -157.4415 estimate D2E/DX2 ! ! D16 D(14,3,4,5) 144.0834 estimate D2E/DX2 ! ! D17 D(14,3,4,9) -95.8362 estimate D2E/DX2 ! ! D18 D(14,3,4,10) 23.975 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 51.5413 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 172.6366 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -67.5379 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -67.5379 estimate D2E/DX2 ! ! D23 D(9,4,5,11) 53.5574 estimate D2E/DX2 ! ! D24 D(9,4,5,12) 173.3829 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 172.6366 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -66.2681 estimate D2E/DX2 ! ! D27 D(10,4,5,12) 53.5574 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 144.0834 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -157.4415 estimate D2E/DX2 ! ! D31 D(11,5,6,13) 23.975 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 82.7473 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -95.8362 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 -0.104822 0.763700 -1.268134 2 6 0 0.104822 -0.763700 -1.268134 3 6 0 0.066536 -1.450683 -0.100160 4 6 0 -0.300104 -0.709696 1.197064 5 6 0 0.300104 0.709696 1.197064 6 6 0 -0.066536 1.450683 -0.100160 7 1 0 0.268359 -1.282391 -2.189608 8 1 0 -0.268359 1.282391 -2.189608 9 1 0 -1.366889 -0.650628 1.255195 10 1 0 0.077403 -1.240099 2.046218 11 1 0 -0.077403 1.240099 2.046218 12 1 0 1.366889 0.650628 1.255195 13 1 0 -0.266883 2.501641 -0.084431 14 1 0 0.266883 -2.501641 -0.084431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541719 0.000000 3 C 2.509386 1.355572 0.000000 4 C 2.878581 2.498816 1.538270 0.000000 5 C 2.498816 2.878581 2.530727 1.541079 0.000000 6 C 1.355572 2.509386 2.904416 2.530727 1.538270 7 H 2.274833 1.070000 2.105908 3.481476 3.929245 8 H 1.070000 2.274833 3.456536 3.929245 3.481476 9 H 3.155997 2.923338 2.128798 1.070000 2.152377 10 H 3.877285 3.348527 2.156710 1.070000 2.138308 11 H 3.348527 3.877285 3.444991 2.138308 1.070000 12 H 2.923338 3.155997 2.818405 2.152377 1.070000 13 H 2.108994 3.493103 3.966394 3.457748 2.274812 14 H 3.493103 2.108994 1.070000 2.274812 3.457748 6 7 8 9 10 6 C 0.000000 7 H 3.456536 0.000000 8 H 2.105908 2.620339 0.000000 9 H 2.818405 3.865207 4.099999 0.000000 10 H 3.444991 4.240338 4.942138 1.749050 0.000000 11 H 2.156710 4.942138 4.240338 2.421434 2.485025 12 H 2.128798 4.099999 3.865207 3.027674 2.421434 13 H 1.070000 4.363159 2.432764 3.597417 4.319585 14 H 3.966394 2.432764 4.363159 2.808925 2.483355 11 12 13 14 11 H 0.000000 12 H 1.749050 0.000000 13 H 2.483355 2.808925 0.000000 14 H 4.319585 3.597417 5.031674 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 0.769511 1.268134 2 6 0 -0.045588 -0.769511 1.268134 3 6 0 0.045588 -1.451492 0.100160 4 6 0 0.353965 -0.684427 -1.197064 5 6 0 -0.353965 0.684427 -1.197064 6 6 0 -0.045588 1.451492 0.100160 7 1 0 -0.168618 -1.299274 2.189608 8 1 0 0.168618 1.299274 2.189608 9 1 0 1.413013 -0.543227 -1.255195 10 1 0 0.018506 -1.242375 -2.046218 11 1 0 -0.018506 1.242375 -2.046218 12 1 0 -1.413013 0.543227 -1.255195 13 1 0 0.073076 2.514775 0.084431 14 1 0 -0.073076 -2.514775 0.084431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030837 2.6467008 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701763777 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.410068901 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18381 -10.18362 -10.18193 -10.18192 -10.17940 Alpha occ. eigenvalues -- -10.17920 -0.82214 -0.73218 -0.72969 -0.61469 Alpha occ. eigenvalues -- -0.57715 -0.49736 -0.49561 -0.44093 -0.41208 Alpha occ. eigenvalues -- -0.40441 -0.38406 -0.36991 -0.32699 -0.31226 Alpha occ. eigenvalues -- -0.29025 -0.20881 Alpha virt. eigenvalues -- -0.01617 0.07913 0.10772 0.14547 0.14601 Alpha virt. eigenvalues -- 0.16434 0.16929 0.17186 0.19715 0.21287 Alpha virt. eigenvalues -- 0.22137 0.24483 0.26869 0.33252 0.37307 Alpha virt. eigenvalues -- 0.45561 0.49068 0.53780 0.55739 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59217 0.61215 0.63263 0.63327 Alpha virt. eigenvalues -- 0.64273 0.66279 0.72868 0.73253 0.76589 Alpha virt. eigenvalues -- 0.82451 0.85375 0.86770 0.88288 0.89691 Alpha virt. eigenvalues -- 0.92232 0.93205 0.94313 0.96095 0.98004 Alpha virt. eigenvalues -- 1.03996 1.06318 1.11863 1.15228 1.27198 Alpha virt. eigenvalues -- 1.32781 1.40396 1.42801 1.49671 1.51051 Alpha virt. eigenvalues -- 1.54126 1.64477 1.68537 1.71332 1.83420 Alpha virt. eigenvalues -- 1.88968 1.89898 1.91478 1.95036 1.99413 Alpha virt. eigenvalues -- 2.04558 2.04817 2.14943 2.19571 2.19682 Alpha virt. eigenvalues -- 2.22805 2.30780 2.39360 2.41074 2.49749 Alpha virt. eigenvalues -- 2.51183 2.54395 2.58958 2.66925 2.67887 Alpha virt. eigenvalues -- 2.73244 2.90225 3.09371 4.07988 4.16442 Alpha virt. eigenvalues -- 4.17694 4.38393 4.38683 4.57504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854489 0.419304 -0.029821 -0.023934 -0.038249 0.657534 2 C 0.419304 4.854489 0.657534 -0.038249 -0.023934 -0.029821 3 C -0.029821 0.657534 4.945517 0.371287 -0.029715 -0.036484 4 C -0.023934 -0.038249 0.371287 5.011113 0.385140 -0.029715 5 C -0.038249 -0.023934 -0.029715 0.385140 5.011113 0.371287 6 C 0.657534 -0.029821 -0.036484 -0.029715 0.371287 4.945517 7 H -0.043633 0.361648 -0.050634 0.006188 -0.000029 0.004691 8 H 0.361648 -0.043633 0.004691 -0.000029 0.006188 -0.050634 9 H 0.003632 -0.007972 -0.039709 0.366790 -0.037955 0.001915 10 H 0.000769 0.003814 -0.029937 0.365551 -0.036108 0.004357 11 H 0.003814 0.000769 0.004357 -0.036108 0.365551 -0.029937 12 H -0.007972 0.003632 0.001915 -0.037955 0.366790 -0.039709 13 H -0.037836 0.004428 0.000302 0.003385 -0.048628 0.362918 14 H 0.004428 -0.037836 0.362918 -0.048628 0.003385 0.000302 7 8 9 10 11 12 1 C -0.043633 0.361648 0.003632 0.000769 0.003814 -0.007972 2 C 0.361648 -0.043633 -0.007972 0.003814 0.000769 0.003632 3 C -0.050634 0.004691 -0.039709 -0.029937 0.004357 0.001915 4 C 0.006188 -0.000029 0.366790 0.365551 -0.036108 -0.037955 5 C -0.000029 0.006188 -0.037955 -0.036108 0.365551 0.366790 6 C 0.004691 -0.050634 0.001915 0.004357 -0.029937 -0.039709 7 H 0.607898 -0.003168 -0.000160 -0.000158 0.000009 -0.000009 8 H -0.003168 0.607898 -0.000009 0.000009 -0.000158 -0.000160 9 H -0.000160 -0.000009 0.585732 -0.034609 -0.005168 0.006808 10 H -0.000158 0.000009 -0.034609 0.597800 -0.001509 -0.005168 11 H 0.000009 -0.000158 -0.005168 -0.001509 0.597800 -0.034609 12 H -0.000009 -0.000160 0.006808 -0.005168 -0.034609 0.585732 13 H -0.000141 -0.007605 0.000203 -0.000157 -0.004268 0.002926 14 H -0.007605 -0.000141 0.002926 -0.004268 -0.000157 0.000203 13 14 1 C -0.037836 0.004428 2 C 0.004428 -0.037836 3 C 0.000302 0.362918 4 C 0.003385 -0.048628 5 C -0.048628 0.003385 6 C 0.362918 0.000302 7 H -0.000141 -0.007605 8 H -0.007605 -0.000141 9 H 0.000203 0.002926 10 H -0.000157 -0.004268 11 H -0.004268 -0.000157 12 H 0.002926 0.000203 13 H 0.595519 0.000014 14 H 0.000014 0.595519 Mulliken charges: 1 1 C -0.124175 2 C -0.124175 3 C -0.132221 4 C -0.294837 5 C -0.294837 6 C -0.132221 7 H 0.125102 8 H 0.125102 9 H 0.157576 10 H 0.139614 11 H 0.139614 12 H 0.157576 13 H 0.128941 14 H 0.128941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 2 C 0.000928 3 C -0.003280 4 C 0.002353 5 C 0.002353 6 C -0.003280 Electronic spatial extent (au): = 511.9025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3864 Tot= 0.3864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4843 YY= -34.2862 ZZ= -34.2446 XY= 0.4106 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8126 YY= 1.3855 ZZ= 1.4271 XY= 0.4106 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9184 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1739 XYZ= 0.4686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8409 YYYY= -295.2226 ZZZZ= -302.7671 XXXY= 9.4087 XXXZ= 0.0000 YYYX= 13.6391 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.8366 XXZZ= -66.2594 YYZZ= -100.7709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8201 N-N= 2.171701763777D+02 E-N=-9.741294005460D+02 KE= 2.310560809121D+02 Symmetry A KE= 1.180432400091D+02 Symmetry B KE= 1.130128409029D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004183688 -0.032505429 0.023724250 2 6 -0.004183688 0.032505429 0.023724249 3 6 -0.004681540 0.029469631 -0.006148452 4 6 0.027132349 0.002867290 -0.025851193 5 6 -0.027132349 -0.002867290 -0.025851193 6 6 0.004681540 -0.029469631 -0.006148452 7 1 0.004002309 -0.002309571 -0.012037271 8 1 -0.004002309 0.002309571 -0.012037271 9 1 -0.020309279 0.000081955 0.004223864 10 1 0.002440062 -0.010292191 0.014875714 11 1 -0.002440062 0.010292191 0.014875714 12 1 0.020309279 -0.000081955 0.004223864 13 1 0.001495196 0.012926743 0.001213088 14 1 -0.001495196 -0.012926743 0.001213088 ------------------------------------------------------------------- Cartesian Forces: Max 0.032505429 RMS 0.015550741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037090420 RMS 0.007851152 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-1.44672781D-02 EMin= 4.85562906D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03297474 RMS(Int)= 0.00078788 Iteration 2 RMS(Cart)= 0.00070818 RMS(Int)= 0.00014761 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014761 ClnCor: largest displacement from symmetrization is 2.77D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.03709 0.00000 -0.12988 -0.12989 2.78354 R2 2.56166 -0.01360 0.00000 -0.02607 -0.02610 2.53556 R3 2.02201 0.01210 0.00000 0.03128 0.03128 2.05329 R4 2.56166 -0.01360 0.00000 -0.02607 -0.02610 2.53556 R5 2.02201 0.01210 0.00000 0.03128 0.03128 2.05329 R6 2.90691 -0.01144 0.00000 -0.03523 -0.03525 2.87165 R7 2.02201 0.01243 0.00000 0.03215 0.03215 2.05416 R8 2.91222 -0.00369 0.00000 -0.00760 -0.00750 2.90472 R9 2.02201 0.02048 0.00000 0.05296 0.05296 2.07496 R10 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R11 2.90691 -0.01144 0.00000 -0.03523 -0.03525 2.87165 R12 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R13 2.02201 0.02048 0.00000 0.05296 0.05296 2.07496 R14 2.02201 0.01243 0.00000 0.03215 0.03215 2.05416 A1 2.09236 0.00264 0.00000 0.00577 0.00541 2.09777 A2 2.09560 -0.00511 0.00000 -0.02476 -0.02466 2.07093 A3 2.09516 0.00246 0.00000 0.01876 0.01885 2.11401 A4 2.09236 0.00264 0.00000 0.00577 0.00541 2.09777 A5 2.09560 -0.00511 0.00000 -0.02476 -0.02466 2.07093 A6 2.09516 0.00246 0.00000 0.01876 0.01885 2.11401 A7 2.08198 0.00178 0.00000 0.01350 0.01316 2.09513 A8 2.10034 0.00072 0.00000 0.00240 0.00253 2.10288 A9 2.10060 -0.00253 0.00000 -0.01615 -0.01601 2.08459 A10 1.92926 -0.00438 0.00000 -0.00563 -0.00599 1.92327 A11 1.88603 0.00067 0.00000 0.00001 -0.00004 1.88599 A12 1.92450 0.00239 0.00000 0.01287 0.01279 1.93729 A13 1.91501 0.00066 0.00000 -0.00880 -0.00868 1.90633 A14 1.89563 0.00339 0.00000 0.02910 0.02903 1.92466 A15 1.91346 -0.00278 0.00000 -0.02833 -0.02822 1.88525 A16 1.92926 -0.00438 0.00000 -0.00563 -0.00599 1.92327 A17 1.89563 0.00339 0.00000 0.02910 0.02903 1.92466 A18 1.91501 0.00066 0.00000 -0.00880 -0.00868 1.90633 A19 1.92450 0.00239 0.00000 0.01287 0.01279 1.93729 A20 1.88603 0.00067 0.00000 0.00001 -0.00004 1.88599 A21 1.91346 -0.00278 0.00000 -0.02833 -0.02822 1.88525 A22 2.08198 0.00178 0.00000 0.01350 0.01316 2.09513 A23 2.10034 0.00072 0.00000 0.00240 0.00253 2.10288 A24 2.10060 -0.00253 0.00000 -0.01615 -0.01601 2.08459 D1 0.22397 0.00330 0.00000 0.06293 0.06250 0.28648 D2 -2.93065 0.00204 0.00000 0.04284 0.04269 -2.88796 D3 -2.93065 0.00204 0.00000 0.04284 0.04269 -2.88796 D4 0.19791 0.00079 0.00000 0.02275 0.02288 0.22080 D5 0.08647 -0.00133 0.00000 -0.05240 -0.05261 0.03385 D6 -3.07984 -0.00271 0.00000 -0.06460 -0.06484 3.13850 D7 -3.04210 -0.00002 0.00000 -0.03199 -0.03198 -3.07408 D8 0.07477 -0.00140 0.00000 -0.04418 -0.04421 0.03057 D9 0.08647 -0.00133 0.00000 -0.05240 -0.05261 0.03385 D10 -3.07984 -0.00271 0.00000 -0.06460 -0.06484 3.13850 D11 -3.04210 -0.00002 0.00000 -0.03199 -0.03198 -3.07408 D12 0.07477 -0.00140 0.00000 -0.04418 -0.04421 0.03057 D13 -0.65159 0.00088 0.00000 0.04390 0.04391 -0.60768 D14 1.44421 -0.00050 0.00000 0.02981 0.02981 1.47402 D15 -2.74787 -0.00207 0.00000 0.00290 0.00290 -2.74497 D16 2.51473 0.00221 0.00000 0.05583 0.05575 2.57048 D17 -1.67266 0.00083 0.00000 0.04174 0.04165 -1.63101 D18 0.41844 -0.00074 0.00000 0.01483 0.01473 0.43318 D19 0.89957 -0.00375 0.00000 -0.04797 -0.04816 0.85141 D20 3.01308 -0.00134 0.00000 -0.01692 -0.01696 2.99612 D21 -1.17876 -0.00228 0.00000 -0.03898 -0.03911 -1.21787 D22 -1.17876 -0.00228 0.00000 -0.03898 -0.03911 -1.21787 D23 0.93475 0.00013 0.00000 -0.00793 -0.00791 0.92685 D24 3.02610 -0.00081 0.00000 -0.02999 -0.03006 2.99604 D25 3.01308 -0.00134 0.00000 -0.01692 -0.01696 2.99612 D26 -1.15660 0.00106 0.00000 0.01413 0.01425 -1.14235 D27 0.93475 0.00013 0.00000 -0.00793 -0.00791 0.92685 D28 -0.65159 0.00088 0.00000 0.04390 0.04391 -0.60768 D29 2.51473 0.00221 0.00000 0.05583 0.05575 2.57048 D30 -2.74787 -0.00207 0.00000 0.00290 0.00290 -2.74497 D31 0.41844 -0.00074 0.00000 0.01483 0.01473 0.43318 D32 1.44421 -0.00050 0.00000 0.02981 0.02981 1.47402 D33 -1.67266 0.00083 0.00000 0.04174 0.04165 -1.63101 Item Value Threshold Converged? Maximum Force 0.037090 0.000450 NO RMS Force 0.007851 0.000300 NO Maximum Displacement 0.108919 0.001800 NO RMS Displacement 0.033175 0.001200 NO Predicted change in Energy=-7.903652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117313 0.727090 -1.253740 2 6 0 0.117313 -0.727090 -1.253740 3 6 0 0.061362 -1.419642 -0.105888 4 6 0 -0.288049 -0.712535 1.193011 5 6 0 0.288049 0.712535 1.193011 6 6 0 -0.061362 1.419642 -0.105888 7 1 0 0.304014 -1.224754 -2.201405 8 1 0 -0.304014 1.224754 -2.201405 9 1 0 -1.382230 -0.660181 1.268396 10 1 0 0.084326 -1.272094 2.056576 11 1 0 -0.084326 1.272094 2.056576 12 1 0 1.382230 0.660181 1.268396 13 1 0 -0.230889 2.493342 -0.100805 14 1 0 0.230889 -2.493342 -0.100805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472986 0.000000 3 C 2.440891 1.341761 0.000000 4 C 2.843987 2.480145 1.519614 0.000000 5 C 2.480145 2.843987 2.506931 1.537111 0.000000 6 C 1.341761 2.440891 2.841935 2.506931 1.519614 7 H 2.210267 1.086552 2.118502 3.483528 3.908376 8 H 1.086552 2.210267 3.393747 3.908376 3.483528 9 H 3.144155 2.935009 2.132932 1.098024 2.163299 10 H 3.872414 3.355043 2.167614 1.094310 2.173936 11 H 3.355043 3.872414 3.455853 2.173936 1.094310 12 H 2.935009 3.144155 2.821172 2.163299 1.098024 13 H 2.112299 3.438268 3.923886 3.457582 2.261533 14 H 3.438268 2.112299 1.087013 2.261533 3.457582 6 7 8 9 10 6 C 0.000000 7 H 3.393747 0.000000 8 H 2.118502 2.523844 0.000000 9 H 2.821172 3.898934 4.093294 0.000000 10 H 3.455853 4.263907 4.951309 1.773824 0.000000 11 H 2.167614 4.951309 4.263907 2.457533 2.549772 12 H 2.132932 4.093294 3.898934 3.063592 2.457533 13 H 1.087013 4.303822 2.455033 3.625604 4.351110 14 H 3.923886 2.455033 4.303822 2.799526 2.483388 11 12 13 14 11 H 0.000000 12 H 1.773824 0.000000 13 H 2.483388 2.799526 0.000000 14 H 4.351110 3.625604 5.008019 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056600 0.734315 1.254788 2 6 0 -0.056600 -0.734315 1.254788 3 6 0 0.056600 -1.419840 0.106936 4 6 0 0.346157 -0.686187 -1.191963 5 6 0 -0.346157 0.686187 -1.191963 6 6 0 -0.056600 1.419840 0.106936 7 1 0 -0.201380 -1.245750 2.202453 8 1 0 0.201380 1.245750 2.202453 9 1 0 1.432225 -0.543258 -1.267349 10 1 0 0.021477 -1.274705 -2.055528 11 1 0 -0.021477 1.274705 -2.055528 12 1 0 -1.432225 0.543258 -1.267349 13 1 0 0.023285 2.503901 0.101852 14 1 0 -0.023285 -2.503901 0.101852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0787951 5.0421684 2.7083293 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9416118395 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.08D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001516 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418157653 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001469700 -0.005361411 -0.000834866 2 6 -0.001469700 0.005361411 -0.000834866 3 6 0.000759468 -0.000852101 0.002725816 4 6 0.006728255 -0.000078257 -0.005700938 5 6 -0.006728255 0.000078257 -0.005700938 6 6 -0.000759468 0.000852101 0.002725816 7 1 0.001078434 -0.000444444 -0.000450158 8 1 -0.001078434 0.000444444 -0.000450158 9 1 -0.002762473 -0.000781745 0.002648461 10 1 -0.001183024 -0.000709208 0.000956719 11 1 0.001183024 0.000709208 0.000956719 12 1 0.002762473 0.000781745 0.002648461 13 1 0.001635767 0.000879344 0.000654967 14 1 -0.001635767 -0.000879344 0.000654967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728255 RMS 0.002596945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897323 RMS 0.001019893 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.09D-03 DEPred=-7.90D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1114D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00811 0.00876 0.01274 0.01451 Eigenvalues --- 0.01607 0.01936 0.03856 0.04174 0.05471 Eigenvalues --- 0.05948 0.08686 0.08848 0.08965 0.11683 Eigenvalues --- 0.15887 0.15987 0.15994 0.16118 0.20093 Eigenvalues --- 0.20493 0.22000 0.26950 0.27517 0.27803 Eigenvalues --- 0.28010 0.35885 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37545 0.50872 Eigenvalues --- 0.54051 RFO step: Lambda=-8.62100079D-04 EMin= 4.72675516D-03 Quartic linear search produced a step of 0.10875. Iteration 1 RMS(Cart)= 0.03388791 RMS(Int)= 0.00072599 Iteration 2 RMS(Cart)= 0.00080058 RMS(Int)= 0.00015325 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015325 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 -0.00266 -0.01413 0.00106 -0.01293 2.77061 R2 2.53556 0.00227 -0.00284 0.00672 0.00394 2.53950 R3 2.05329 0.00078 0.00340 -0.00051 0.00289 2.05617 R4 2.53556 0.00227 -0.00284 0.00672 0.00394 2.53950 R5 2.05329 0.00078 0.00340 -0.00051 0.00289 2.05617 R6 2.87165 -0.00226 -0.00383 -0.00536 -0.00927 2.86239 R7 2.05416 0.00062 0.00350 -0.00108 0.00241 2.05657 R8 2.90472 0.00026 -0.00082 0.00296 0.00207 2.90679 R9 2.07496 0.00290 0.00576 0.00380 0.00956 2.08452 R10 2.06795 0.00072 0.00500 -0.00204 0.00296 2.07091 R11 2.87165 -0.00226 -0.00383 -0.00536 -0.00927 2.86239 R12 2.06795 0.00072 0.00500 -0.00204 0.00296 2.07091 R13 2.07496 0.00290 0.00576 0.00380 0.00956 2.08452 R14 2.05416 0.00062 0.00350 -0.00108 0.00241 2.05657 A1 2.09777 0.00042 0.00059 0.00669 0.00707 2.10484 A2 2.07093 0.00005 -0.00268 0.00078 -0.00187 2.06906 A3 2.11401 -0.00046 0.00205 -0.00693 -0.00484 2.10916 A4 2.09777 0.00042 0.00059 0.00669 0.00707 2.10484 A5 2.07093 0.00005 -0.00268 0.00078 -0.00187 2.06906 A6 2.11401 -0.00046 0.00205 -0.00693 -0.00484 2.10916 A7 2.09513 -0.00090 0.00143 -0.00016 0.00078 2.09591 A8 2.10288 0.00140 0.00028 0.00514 0.00544 2.10832 A9 2.08459 -0.00051 -0.00174 -0.00592 -0.00761 2.07698 A10 1.92327 0.00077 -0.00065 0.01881 0.01753 1.94080 A11 1.88599 0.00038 0.00000 0.00596 0.00596 1.89195 A12 1.93729 -0.00025 0.00139 -0.00184 -0.00034 1.93695 A13 1.90633 -0.00040 -0.00094 -0.00032 -0.00125 1.90509 A14 1.92466 0.00059 0.00316 -0.00075 0.00245 1.92711 A15 1.88525 -0.00115 -0.00307 -0.02257 -0.02569 1.85955 A16 1.92327 0.00077 -0.00065 0.01881 0.01753 1.94080 A17 1.92466 0.00059 0.00316 -0.00075 0.00245 1.92711 A18 1.90633 -0.00040 -0.00094 -0.00032 -0.00125 1.90509 A19 1.93729 -0.00025 0.00139 -0.00184 -0.00034 1.93695 A20 1.88599 0.00038 0.00000 0.00596 0.00596 1.89195 A21 1.88525 -0.00115 -0.00307 -0.02257 -0.02569 1.85955 A22 2.09513 -0.00090 0.00143 -0.00016 0.00078 2.09591 A23 2.10288 0.00140 0.00028 0.00514 0.00544 2.10832 A24 2.08459 -0.00051 -0.00174 -0.00592 -0.00761 2.07698 D1 0.28648 -0.00020 0.00680 -0.03556 -0.02890 0.25757 D2 -2.88796 0.00012 0.00464 -0.01712 -0.01255 -2.90051 D3 -2.88796 0.00012 0.00464 -0.01712 -0.01255 -2.90051 D4 0.22080 0.00043 0.00249 0.00132 0.00379 0.22459 D5 0.03385 -0.00007 -0.00572 0.00892 0.00319 0.03705 D6 3.13850 -0.00038 -0.00705 -0.02083 -0.02801 3.11049 D7 -3.07408 -0.00041 -0.00348 -0.01014 -0.01360 -3.08767 D8 0.03057 -0.00071 -0.00481 -0.03989 -0.04480 -0.01423 D9 0.03385 -0.00007 -0.00572 0.00892 0.00319 0.03705 D10 3.13850 -0.00038 -0.00705 -0.02083 -0.02801 3.11049 D11 -3.07408 -0.00041 -0.00348 -0.01014 -0.01360 -3.08767 D12 0.03057 -0.00071 -0.00481 -0.03989 -0.04480 -0.01423 D13 -0.60768 0.00065 0.00478 0.03830 0.04311 -0.56456 D14 1.47402 0.00085 0.00324 0.05242 0.05570 1.52973 D15 -2.74497 -0.00046 0.00032 0.02754 0.02793 -2.71705 D16 2.57048 0.00091 0.00606 0.06750 0.07348 2.64396 D17 -1.63101 0.00111 0.00453 0.08163 0.08607 -1.54494 D18 0.43318 -0.00020 0.00160 0.05675 0.05830 0.49147 D19 0.85141 -0.00016 -0.00524 -0.05474 -0.06016 0.79124 D20 2.99612 0.00045 -0.00184 -0.04482 -0.04678 2.94935 D21 -1.21787 -0.00085 -0.00425 -0.07306 -0.07737 -1.29524 D22 -1.21787 -0.00085 -0.00425 -0.07306 -0.07737 -1.29524 D23 0.92685 -0.00024 -0.00086 -0.06314 -0.06398 0.86286 D24 2.99604 -0.00154 -0.00327 -0.09138 -0.09458 2.90146 D25 2.99612 0.00045 -0.00184 -0.04482 -0.04678 2.94935 D26 -1.14235 0.00105 0.00155 -0.03490 -0.03339 -1.17574 D27 0.92685 -0.00024 -0.00086 -0.06314 -0.06398 0.86286 D28 -0.60768 0.00065 0.00478 0.03830 0.04311 -0.56456 D29 2.57048 0.00091 0.00606 0.06750 0.07348 2.64396 D30 -2.74497 -0.00046 0.00032 0.02754 0.02793 -2.71705 D31 0.43318 -0.00020 0.00160 0.05675 0.05830 0.49147 D32 1.47402 0.00085 0.00324 0.05242 0.05570 1.52973 D33 -1.63101 0.00111 0.00453 0.08163 0.08607 -1.54494 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.099732 0.001800 NO RMS Displacement 0.033792 0.001200 NO Predicted change in Energy=-5.910334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105120 0.725496 -1.259835 2 6 0 0.105120 -0.725496 -1.259835 3 6 0 0.056186 -1.423775 -0.112694 4 6 0 -0.265504 -0.721822 1.190427 5 6 0 0.265504 0.721822 1.190427 6 6 0 -0.056186 1.423775 -0.112694 7 1 0 0.285683 -1.224756 -2.209600 8 1 0 -0.285683 1.224756 -2.209600 9 1 0 -1.361363 -0.704364 1.315238 10 1 0 0.137102 -1.277218 2.045055 11 1 0 -0.137102 1.277218 2.045055 12 1 0 1.361363 0.704364 1.315238 13 1 0 -0.183146 2.504635 -0.112446 14 1 0 0.183146 -2.504635 -0.112446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466143 0.000000 3 C 2.441581 1.343845 0.000000 4 C 2.850304 2.478136 1.514711 0.000000 5 C 2.478136 2.850304 2.519033 1.538206 0.000000 6 C 1.343845 2.441581 2.849767 2.519033 1.514711 7 H 2.204147 1.088080 2.118795 3.480939 3.917877 8 H 1.088080 2.204147 3.395380 3.917877 3.480939 9 H 3.202131 2.963447 2.136818 1.103082 2.167090 10 H 3.871928 3.350778 2.164234 1.095876 2.177851 11 H 3.350778 3.871928 3.462457 2.177851 1.095876 12 H 2.963447 3.202131 2.876014 2.167090 1.103082 13 H 2.118473 3.439963 3.935694 3.480559 2.253262 14 H 3.439963 2.118473 1.088291 2.253262 3.480559 6 7 8 9 10 6 C 0.000000 7 H 3.395380 0.000000 8 H 2.118795 2.515267 0.000000 9 H 2.876014 3.925309 4.159697 0.000000 10 H 3.462457 4.257571 4.953858 1.762439 0.000000 11 H 2.164234 4.953858 4.257571 2.440924 2.569111 12 H 2.136818 4.159697 3.925309 3.065575 2.440924 13 H 1.088291 4.304209 2.458995 3.704613 4.365751 14 H 3.935694 2.458995 4.304209 2.768532 2.482636 11 12 13 14 11 H 0.000000 12 H 1.762439 0.000000 13 H 2.482636 2.768532 0.000000 14 H 4.365751 3.704613 5.022645 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050528 0.731328 1.257363 2 6 0 -0.050528 -0.731328 1.257363 3 6 0 0.050528 -1.423987 0.110223 4 6 0 0.318781 -0.699927 -1.192898 5 6 0 -0.318781 0.699927 -1.192898 6 6 0 -0.050528 1.423987 0.110223 7 1 0 -0.193220 -1.242702 2.207129 8 1 0 0.193220 1.242702 2.207129 9 1 0 1.410260 -0.600503 -1.317710 10 1 0 -0.041129 -1.283897 -2.047526 11 1 0 0.041129 1.283897 -2.047526 12 1 0 -1.410260 0.600503 -1.317710 13 1 0 -0.004817 2.511318 0.109975 14 1 0 0.004817 -2.511318 0.109975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0647901 5.0458371 2.6899294 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7391207779 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.04D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004263 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418807697 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541197 0.000500795 -0.000039863 2 6 0.000541197 -0.000500795 -0.000039863 3 6 -0.000390681 -0.000066116 0.000288019 4 6 0.000543049 0.000219719 -0.001544281 5 6 -0.000543049 -0.000219719 -0.001544281 6 6 0.000390681 0.000066116 0.000288019 7 1 -0.000073522 -0.000060533 0.000229271 8 1 0.000073522 0.000060533 0.000229271 9 1 -0.000301654 -0.000657546 0.000678778 10 1 -0.000012852 0.000233102 0.000203680 11 1 0.000012852 -0.000233102 0.000203680 12 1 0.000301654 0.000657546 0.000678778 13 1 0.000306374 -0.000315049 0.000184396 14 1 -0.000306374 0.000315049 0.000184396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544281 RMS 0.000482161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790242 RMS 0.000255467 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 Update second derivatives using D2CorX and points 1 2 3 DE= -6.50D-04 DEPred=-5.91D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1095D-01 Trust test= 1.10D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00807 0.00871 0.01277 0.01504 Eigenvalues --- 0.01612 0.01931 0.03720 0.04045 0.05414 Eigenvalues --- 0.05504 0.08938 0.09041 0.09430 0.11861 Eigenvalues --- 0.15712 0.15958 0.15999 0.16109 0.20285 Eigenvalues --- 0.20728 0.21999 0.26915 0.27431 0.27826 Eigenvalues --- 0.28820 0.36067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.37856 0.50950 Eigenvalues --- 0.54133 RFO step: Lambda=-1.03210873D-04 EMin= 3.76121856D-03 Quartic linear search produced a step of 0.32263. Iteration 1 RMS(Cart)= 0.02333475 RMS(Int)= 0.00032740 Iteration 2 RMS(Cart)= 0.00034857 RMS(Int)= 0.00010558 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010558 ClnCor: largest displacement from symmetrization is 9.21D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77061 0.00065 -0.00417 0.00464 0.00058 2.77119 R2 2.53950 -0.00010 0.00127 -0.00168 -0.00035 2.53915 R3 2.05617 -0.00018 0.00093 -0.00114 -0.00021 2.05596 R4 2.53950 -0.00010 0.00127 -0.00168 -0.00035 2.53915 R5 2.05617 -0.00018 0.00093 -0.00114 -0.00021 2.05596 R6 2.86239 -0.00079 -0.00299 -0.00133 -0.00438 2.85801 R7 2.05657 -0.00035 0.00078 -0.00159 -0.00081 2.05576 R8 2.90679 -0.00010 0.00067 0.00016 0.00075 2.90754 R9 2.08452 0.00037 0.00308 -0.00074 0.00234 2.08686 R10 2.07091 0.00004 0.00095 -0.00029 0.00067 2.07157 R11 2.86239 -0.00079 -0.00299 -0.00133 -0.00438 2.85801 R12 2.07091 0.00004 0.00095 -0.00029 0.00067 2.07157 R13 2.08452 0.00037 0.00308 -0.00074 0.00234 2.08686 R14 2.05657 -0.00035 0.00078 -0.00159 -0.00081 2.05576 A1 2.10484 -0.00013 0.00228 -0.00039 0.00178 2.10662 A2 2.06906 0.00023 -0.00060 0.00091 0.00033 2.06939 A3 2.10916 -0.00010 -0.00156 -0.00069 -0.00222 2.10694 A4 2.10484 -0.00013 0.00228 -0.00039 0.00178 2.10662 A5 2.06906 0.00023 -0.00060 0.00091 0.00033 2.06939 A6 2.10916 -0.00010 -0.00156 -0.00069 -0.00222 2.10694 A7 2.09591 0.00000 0.00025 0.00306 0.00301 2.09892 A8 2.10832 0.00024 0.00176 -0.00103 0.00080 2.10913 A9 2.07698 -0.00024 -0.00246 -0.00165 -0.00402 2.07296 A10 1.94080 0.00017 0.00565 0.00469 0.00989 1.95070 A11 1.89195 -0.00008 0.00192 -0.00055 0.00134 1.89329 A12 1.93695 0.00012 -0.00011 -0.00095 -0.00089 1.93606 A13 1.90509 0.00029 -0.00040 0.00620 0.00581 1.91090 A14 1.92711 -0.00025 0.00079 -0.00785 -0.00697 1.92014 A15 1.85955 -0.00027 -0.00829 -0.00152 -0.00986 1.84970 A16 1.94080 0.00017 0.00565 0.00469 0.00989 1.95070 A17 1.92711 -0.00025 0.00079 -0.00785 -0.00697 1.92014 A18 1.90509 0.00029 -0.00040 0.00620 0.00581 1.91090 A19 1.93695 0.00012 -0.00011 -0.00095 -0.00089 1.93606 A20 1.89195 -0.00008 0.00192 -0.00055 0.00134 1.89329 A21 1.85955 -0.00027 -0.00829 -0.00152 -0.00986 1.84970 A22 2.09591 0.00000 0.00025 0.00306 0.00301 2.09892 A23 2.10832 0.00024 0.00176 -0.00103 0.00080 2.10913 A24 2.07698 -0.00024 -0.00246 -0.00165 -0.00402 2.07296 D1 0.25757 -0.00002 -0.00932 0.00159 -0.00777 0.24981 D2 -2.90051 -0.00002 -0.00405 -0.01044 -0.01452 -2.91503 D3 -2.90051 -0.00002 -0.00405 -0.01044 -0.01452 -2.91503 D4 0.22459 -0.00002 0.00122 -0.02247 -0.02127 0.20332 D5 0.03705 -0.00001 0.00103 -0.00698 -0.00595 0.03110 D6 3.11049 0.00007 -0.00904 -0.00049 -0.00957 3.10092 D7 -3.08767 -0.00001 -0.00439 0.00531 0.00093 -3.08675 D8 -0.01423 0.00007 -0.01445 0.01180 -0.00270 -0.01693 D9 0.03705 -0.00001 0.00103 -0.00698 -0.00595 0.03110 D10 3.11049 0.00007 -0.00904 -0.00049 -0.00957 3.10092 D11 -3.08767 -0.00001 -0.00439 0.00531 0.00093 -3.08675 D12 -0.01423 0.00007 -0.01445 0.01180 -0.00270 -0.01693 D13 -0.56456 0.00011 0.01391 0.01659 0.03050 -0.53406 D14 1.52973 0.00053 0.01797 0.02673 0.04469 1.57442 D15 -2.71705 0.00022 0.00901 0.02403 0.03306 -2.68398 D16 2.64396 0.00001 0.02371 0.01020 0.03388 2.67783 D17 -1.54494 0.00043 0.02777 0.02034 0.04806 -1.49688 D18 0.49147 0.00013 0.01881 0.01764 0.03644 0.52791 D19 0.79124 0.00001 -0.01941 -0.02026 -0.03975 0.75149 D20 2.94935 0.00011 -0.01509 -0.02377 -0.03893 2.91042 D21 -1.29524 -0.00019 -0.02496 -0.02647 -0.05147 -1.34671 D22 -1.29524 -0.00019 -0.02496 -0.02647 -0.05147 -1.34671 D23 0.86286 -0.00009 -0.02064 -0.02998 -0.05064 0.81222 D24 2.90146 -0.00039 -0.03052 -0.03268 -0.06318 2.83828 D25 2.94935 0.00011 -0.01509 -0.02377 -0.03893 2.91042 D26 -1.17574 0.00022 -0.01077 -0.02727 -0.03811 -1.21384 D27 0.86286 -0.00009 -0.02064 -0.02998 -0.05064 0.81222 D28 -0.56456 0.00011 0.01391 0.01659 0.03050 -0.53406 D29 2.64396 0.00001 0.02371 0.01020 0.03388 2.67783 D30 -2.71705 0.00022 0.00901 0.02403 0.03306 -2.68398 D31 0.49147 0.00013 0.01881 0.01764 0.03644 0.52791 D32 1.52973 0.00053 0.01797 0.02673 0.04469 1.57442 D33 -1.54494 0.00043 0.02777 0.02034 0.04806 -1.49688 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.075594 0.001800 NO RMS Displacement 0.023323 0.001200 NO Predicted change in Energy=-9.072630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098425 0.726589 -1.263772 2 6 0 0.098425 -0.726589 -1.263772 3 6 0 0.047883 -1.425707 -0.117431 4 6 0 -0.253729 -0.726255 1.189144 5 6 0 0.253729 0.726255 1.189144 6 6 0 -0.047883 1.425707 -0.117431 7 1 0 0.264354 -1.229116 -2.214355 8 1 0 -0.264354 1.229116 -2.214355 9 1 0 -1.346760 -0.734604 1.346423 10 1 0 0.177105 -1.274235 2.035204 11 1 0 -0.177105 1.274235 2.035204 12 1 0 1.346760 0.734604 1.346423 13 1 0 -0.156097 2.508171 -0.119068 14 1 0 0.156097 -2.508171 -0.119068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466450 0.000000 3 C 2.442924 1.343658 0.000000 4 C 2.855113 2.478065 1.512395 0.000000 5 C 2.478065 2.855113 2.525955 1.538603 0.000000 6 C 1.343658 2.442924 2.853021 2.525955 1.512395 7 H 2.204540 1.087968 2.117215 3.479236 3.925225 8 H 1.087968 2.204540 3.397450 3.925225 3.479236 9 H 3.241380 2.983578 2.136707 1.104320 2.172651 10 H 3.868133 3.345049 2.161824 1.096229 2.173396 11 H 3.345049 3.868133 3.460367 2.173396 1.096229 12 H 2.983578 3.241380 2.914943 2.172651 1.104320 13 H 2.118421 3.440756 3.939163 3.490338 2.248244 14 H 3.440756 2.118421 1.087861 2.248244 3.490338 6 7 8 9 10 6 C 0.000000 7 H 3.397450 0.000000 8 H 2.117215 2.514445 0.000000 9 H 2.914943 3.939463 4.207961 0.000000 10 H 3.460367 4.250695 4.951808 1.757209 0.000000 11 H 2.161824 4.951808 4.250695 2.424448 2.572967 12 H 2.136707 4.207961 3.939463 3.068162 2.424448 13 H 1.087861 4.305150 2.457220 3.752457 4.365605 14 H 3.939163 2.457220 4.305150 2.748050 2.482726 11 12 13 14 11 H 0.000000 12 H 1.757209 0.000000 13 H 2.482726 2.748050 0.000000 14 H 4.365605 3.752457 5.026047 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726495 0.099114 1.259038 2 6 0 0.726495 -0.099114 1.259038 3 6 0 1.425661 -0.049235 0.112697 4 6 0 0.726495 0.253040 -1.193878 5 6 0 -0.726495 -0.253040 -1.193878 6 6 0 -1.425661 0.049235 0.112697 7 1 0 1.228864 -0.265519 2.209621 8 1 0 -1.228864 0.265519 2.209621 9 1 0 0.735881 1.346063 -1.351157 10 1 0 1.274066 -0.178313 -2.039939 11 1 0 -1.274066 0.178313 -2.039939 12 1 0 -0.735881 -1.346063 -1.351157 13 1 0 -2.508022 0.158475 0.114334 14 1 0 2.508022 -0.158475 0.114334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568235 5.0455670 2.6789220 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6286036885 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.01D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733014 0.000000 0.000000 -0.680214 Ang= -85.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418904981 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248689 0.000691920 -0.000039448 2 6 -0.000248689 -0.000691920 -0.000039448 3 6 -0.000160464 0.000249299 -0.000126851 4 6 -0.000420314 -0.000276487 0.000090269 5 6 0.000420314 0.000276487 0.000090269 6 6 0.000160464 -0.000249299 -0.000126851 7 1 -0.000014651 0.000079890 0.000099566 8 1 0.000014651 -0.000079890 0.000099566 9 1 0.000348360 -0.000046633 -0.000070141 10 1 0.000114042 -0.000021446 0.000016651 11 1 -0.000114042 0.000021446 0.000016651 12 1 -0.000348360 0.000046633 -0.000070141 13 1 -0.000085979 -0.000031979 0.000029953 14 1 0.000085979 0.000031979 0.000029953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691920 RMS 0.000226297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415317 RMS 0.000103900 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= -9.73D-05 DEPred=-9.07D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.4270D+00 5.9984D-01 Trust test= 1.07D+00 RLast= 2.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00292 0.00803 0.00868 0.01277 0.01503 Eigenvalues --- 0.01717 0.01928 0.03663 0.03973 0.05379 Eigenvalues --- 0.05640 0.09038 0.09144 0.09494 0.11946 Eigenvalues --- 0.15716 0.15955 0.15997 0.16138 0.20417 Eigenvalues --- 0.20975 0.21999 0.27004 0.27502 0.27836 Eigenvalues --- 0.28847 0.36570 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37339 0.37896 0.50988 Eigenvalues --- 0.54233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.25279878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14187 -0.14187 Iteration 1 RMS(Cart)= 0.00723764 RMS(Int)= 0.00003063 Iteration 2 RMS(Cart)= 0.00003123 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001673 ClnCor: largest displacement from symmetrization is 3.67D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77119 0.00042 0.00008 0.00089 0.00099 2.77218 R2 2.53915 -0.00014 -0.00005 -0.00036 -0.00041 2.53874 R3 2.05596 -0.00013 -0.00003 -0.00028 -0.00031 2.05565 R4 2.53915 -0.00014 -0.00005 -0.00036 -0.00041 2.53874 R5 2.05596 -0.00013 -0.00003 -0.00028 -0.00031 2.05565 R6 2.85801 -0.00005 -0.00062 0.00019 -0.00044 2.85757 R7 2.05576 -0.00002 -0.00012 0.00008 -0.00004 2.05572 R8 2.90754 0.00024 0.00011 0.00119 0.00128 2.90882 R9 2.08686 -0.00036 0.00033 -0.00108 -0.00075 2.08611 R10 2.07157 0.00007 0.00009 0.00027 0.00036 2.07194 R11 2.85801 -0.00005 -0.00062 0.00019 -0.00044 2.85757 R12 2.07157 0.00007 0.00009 0.00027 0.00036 2.07194 R13 2.08686 -0.00036 0.00033 -0.00108 -0.00075 2.08611 R14 2.05576 -0.00002 -0.00012 0.00008 -0.00004 2.05572 A1 2.10662 -0.00005 0.00025 0.00034 0.00057 2.10719 A2 2.06939 0.00000 0.00005 -0.00041 -0.00036 2.06902 A3 2.10694 0.00005 -0.00032 0.00022 -0.00009 2.10685 A4 2.10662 -0.00005 0.00025 0.00034 0.00057 2.10719 A5 2.06939 0.00000 0.00005 -0.00041 -0.00036 2.06902 A6 2.10694 0.00005 -0.00032 0.00022 -0.00009 2.10685 A7 2.09892 0.00011 0.00043 0.00169 0.00207 2.10099 A8 2.10913 -0.00003 0.00011 -0.00074 -0.00061 2.10852 A9 2.07296 -0.00007 -0.00057 -0.00081 -0.00136 2.07160 A10 1.95070 -0.00002 0.00140 0.00131 0.00265 1.95335 A11 1.89329 -0.00007 0.00019 -0.00096 -0.00077 1.89252 A12 1.93606 0.00004 -0.00013 -0.00053 -0.00063 1.93543 A13 1.91090 0.00005 0.00082 -0.00030 0.00053 1.91143 A14 1.92014 -0.00002 -0.00099 -0.00018 -0.00115 1.91899 A15 1.84970 0.00002 -0.00140 0.00060 -0.00081 1.84889 A16 1.95070 -0.00002 0.00140 0.00131 0.00265 1.95335 A17 1.92014 -0.00002 -0.00099 -0.00018 -0.00115 1.91899 A18 1.91090 0.00005 0.00082 -0.00030 0.00053 1.91143 A19 1.93606 0.00004 -0.00013 -0.00053 -0.00063 1.93543 A20 1.89329 -0.00007 0.00019 -0.00096 -0.00077 1.89252 A21 1.84970 0.00002 -0.00140 0.00060 -0.00081 1.84889 A22 2.09892 0.00011 0.00043 0.00169 0.00207 2.10099 A23 2.10913 -0.00003 0.00011 -0.00074 -0.00061 2.10852 A24 2.07296 -0.00007 -0.00057 -0.00081 -0.00136 2.07160 D1 0.24981 -0.00014 -0.00110 -0.01078 -0.01188 0.23793 D2 -2.91503 -0.00004 -0.00206 -0.00338 -0.00544 -2.92047 D3 -2.91503 -0.00004 -0.00206 -0.00338 -0.00544 -2.92047 D4 0.20332 0.00007 -0.00302 0.00401 0.00099 0.20431 D5 0.03110 0.00010 -0.00084 0.00557 0.00473 0.03583 D6 3.10092 0.00014 -0.00136 0.00772 0.00637 3.10729 D7 -3.08675 -0.00001 0.00013 -0.00197 -0.00184 -3.08859 D8 -0.01693 0.00003 -0.00038 0.00018 -0.00021 -0.01713 D9 0.03110 0.00010 -0.00084 0.00557 0.00473 0.03583 D10 3.10092 0.00014 -0.00136 0.00772 0.00637 3.10729 D11 -3.08675 -0.00001 0.00013 -0.00197 -0.00184 -3.08859 D12 -0.01693 0.00003 -0.00038 0.00018 -0.00021 -0.01713 D13 -0.53406 0.00004 0.00433 0.00383 0.00816 -0.52589 D14 1.57442 0.00004 0.00634 0.00365 0.00999 1.58440 D15 -2.68398 0.00004 0.00469 0.00351 0.00821 -2.67578 D16 2.67783 0.00000 0.00481 0.00172 0.00653 2.68437 D17 -1.49688 0.00000 0.00682 0.00154 0.00835 -1.48852 D18 0.52791 0.00000 0.00517 0.00140 0.00658 0.53448 D19 0.75149 -0.00011 -0.00564 -0.00874 -0.01438 0.73711 D20 2.91042 -0.00009 -0.00552 -0.00863 -0.01416 2.89625 D21 -1.34671 -0.00004 -0.00730 -0.00818 -0.01549 -1.36219 D22 -1.34671 -0.00004 -0.00730 -0.00818 -0.01549 -1.36219 D23 0.81222 -0.00001 -0.00718 -0.00808 -0.01527 0.79695 D24 2.83828 0.00003 -0.00896 -0.00763 -0.01659 2.82169 D25 2.91042 -0.00009 -0.00552 -0.00863 -0.01416 2.89625 D26 -1.21384 -0.00006 -0.00541 -0.00852 -0.01394 -1.22778 D27 0.81222 -0.00001 -0.00718 -0.00808 -0.01527 0.79695 D28 -0.53406 0.00004 0.00433 0.00383 0.00816 -0.52589 D29 2.67783 0.00000 0.00481 0.00172 0.00653 2.68437 D30 -2.68398 0.00004 0.00469 0.00351 0.00821 -2.67578 D31 0.52791 0.00000 0.00517 0.00140 0.00658 0.53448 D32 1.57442 0.00004 0.00634 0.00365 0.00999 1.58440 D33 -1.49688 0.00000 0.00682 0.00154 0.00835 -1.48852 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.023813 0.001800 NO RMS Displacement 0.007236 0.001200 NO Predicted change in Energy=-7.640561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093117 0.727551 -1.265479 2 6 0 0.093117 -0.727551 -1.265479 3 6 0 0.044333 -1.425944 -0.118873 4 6 0 -0.250157 -0.727851 1.189783 5 6 0 0.250157 0.727851 1.189783 6 6 0 -0.044333 1.425944 -0.118873 7 1 0 0.255767 -1.230802 -2.216058 8 1 0 -0.255767 1.230802 -2.216058 9 1 0 -1.341469 -0.742757 1.355501 10 1 0 0.189706 -1.274612 2.032227 11 1 0 -0.189706 1.274612 2.032227 12 1 0 1.341469 0.742757 1.355501 13 1 0 -0.150608 2.508580 -0.120957 14 1 0 0.150608 -2.508580 -0.120957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466972 0.000000 3 C 2.443592 1.343443 0.000000 4 C 2.858526 2.479142 1.512163 0.000000 5 C 2.479142 2.858526 2.528592 1.539281 0.000000 6 C 1.343443 2.443592 2.853267 2.528592 1.512163 7 H 2.204647 1.087804 2.116830 3.479751 3.928881 8 H 1.087804 2.204647 3.398021 3.928881 3.479751 9 H 3.254186 2.987944 2.135643 1.103923 2.173345 10 H 3.868270 3.344170 2.161311 1.096421 2.173298 11 H 3.344170 3.868270 3.460492 2.173298 1.096421 12 H 2.987944 3.254186 2.925681 2.173345 1.103923 13 H 2.117852 3.441203 3.939351 3.493198 2.247141 14 H 3.441203 2.117852 1.087841 2.247141 3.493198 6 7 8 9 10 6 C 0.000000 7 H 3.398021 0.000000 8 H 2.116830 2.514193 0.000000 9 H 2.925681 3.942764 4.222525 0.000000 10 H 3.460492 4.249024 4.952118 1.756509 0.000000 11 H 2.161311 4.952118 4.249024 2.419565 2.577303 12 H 2.135643 4.222525 3.942764 3.066743 2.419565 13 H 1.087841 4.305527 2.456261 3.764209 4.366297 14 H 3.939351 2.456261 4.305527 2.743056 2.482017 11 12 13 14 11 H 0.000000 12 H 1.756509 0.000000 13 H 2.482017 2.743056 0.000000 14 H 4.366297 3.764209 5.026193 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727632 0.092481 1.260174 2 6 0 0.727632 -0.092481 1.260174 3 6 0 1.425983 -0.043086 0.113568 4 6 0 0.727632 0.250794 -1.195087 5 6 0 -0.727632 -0.250794 -1.195087 6 6 0 -1.425983 0.043086 0.113568 7 1 0 1.231026 -0.254691 2.210753 8 1 0 -1.231026 0.254691 2.210753 9 1 0 0.741583 1.342118 -1.360806 10 1 0 1.274777 -0.188591 -2.037532 11 1 0 -1.274777 0.188591 -2.037532 12 1 0 -0.741583 -1.342118 -1.360806 13 1 0 -2.508710 0.148415 0.115653 14 1 0 2.508710 -0.148415 0.115653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0549481 5.0418696 2.6741658 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5673604483 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001399 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418911712 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362695 0.000191917 0.000048255 2 6 0.000362695 -0.000191917 0.000048255 3 6 -0.000032053 0.000132713 -0.000129118 4 6 -0.000295870 -0.000137158 0.000179687 5 6 0.000295870 0.000137158 0.000179687 6 6 0.000032053 -0.000132713 -0.000129118 7 1 -0.000072504 0.000010916 0.000006564 8 1 0.000072504 -0.000010916 0.000006564 9 1 0.000136577 -0.000012411 -0.000055369 10 1 0.000036428 0.000005257 -0.000058709 11 1 -0.000036428 -0.000005257 -0.000058709 12 1 -0.000136577 0.000012411 -0.000055369 13 1 0.000046991 0.000023132 0.000008691 14 1 -0.000046991 -0.000023132 0.000008691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362695 RMS 0.000134443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143976 RMS 0.000049420 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= -6.73D-06 DEPred=-7.64D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 1.4270D+00 1.6905D-01 Trust test= 8.81D-01 RLast= 5.64D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00235 0.00802 0.00882 0.01277 0.01553 Eigenvalues --- 0.01928 0.02177 0.03650 0.04149 0.05373 Eigenvalues --- 0.05553 0.09023 0.09169 0.09606 0.11968 Eigenvalues --- 0.15679 0.15957 0.15998 0.16138 0.20462 Eigenvalues --- 0.20770 0.21999 0.27035 0.27545 0.27842 Eigenvalues --- 0.28006 0.35817 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37290 0.37947 0.51003 Eigenvalues --- 0.54051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.17518393D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81551 0.24329 -0.05881 Iteration 1 RMS(Cart)= 0.00088115 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000481 ClnCor: largest displacement from symmetrization is 5.58D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 0.00012 -0.00015 0.00065 0.00051 2.77269 R2 2.53874 -0.00009 0.00005 -0.00020 -0.00015 2.53859 R3 2.05565 -0.00002 0.00004 -0.00015 -0.00011 2.05554 R4 2.53874 -0.00009 0.00005 -0.00020 -0.00015 2.53859 R5 2.05565 -0.00002 0.00004 -0.00015 -0.00011 2.05554 R6 2.85757 0.00005 -0.00018 0.00037 0.00019 2.85776 R7 2.05572 0.00002 -0.00004 0.00005 0.00001 2.05573 R8 2.90882 0.00014 -0.00019 0.00081 0.00061 2.90943 R9 2.08611 -0.00014 0.00028 -0.00073 -0.00046 2.08565 R10 2.07194 -0.00003 -0.00003 -0.00006 -0.00009 2.07185 R11 2.85757 0.00005 -0.00018 0.00037 0.00019 2.85776 R12 2.07194 -0.00003 -0.00003 -0.00006 -0.00009 2.07185 R13 2.08611 -0.00014 0.00028 -0.00073 -0.00046 2.08565 R14 2.05572 0.00002 -0.00004 0.00005 0.00001 2.05573 A1 2.10719 -0.00003 0.00000 -0.00022 -0.00023 2.10696 A2 2.06902 0.00000 0.00009 -0.00006 0.00003 2.06905 A3 2.10685 0.00003 -0.00011 0.00025 0.00013 2.10698 A4 2.10719 -0.00003 0.00000 -0.00022 -0.00023 2.10696 A5 2.06902 0.00000 0.00009 -0.00006 0.00003 2.06905 A6 2.10685 0.00003 -0.00011 0.00025 0.00013 2.10698 A7 2.10099 0.00007 -0.00021 0.00061 0.00039 2.10138 A8 2.10852 -0.00002 0.00016 -0.00028 -0.00012 2.10840 A9 2.07160 -0.00005 0.00002 -0.00030 -0.00028 2.07131 A10 1.95335 -0.00006 0.00009 -0.00004 0.00003 1.95338 A11 1.89252 0.00000 0.00022 -0.00036 -0.00014 1.89238 A12 1.93543 -0.00001 0.00006 -0.00047 -0.00040 1.93504 A13 1.91143 0.00003 0.00024 0.00005 0.00030 1.91173 A14 1.91899 0.00002 -0.00020 0.00007 -0.00013 1.91887 A15 1.84889 0.00001 -0.00043 0.00079 0.00036 1.84925 A16 1.95335 -0.00006 0.00009 -0.00004 0.00003 1.95338 A17 1.91899 0.00002 -0.00020 0.00007 -0.00013 1.91887 A18 1.91143 0.00003 0.00024 0.00005 0.00030 1.91173 A19 1.93543 -0.00001 0.00006 -0.00047 -0.00040 1.93504 A20 1.89252 0.00000 0.00022 -0.00036 -0.00014 1.89238 A21 1.84889 0.00001 -0.00043 0.00079 0.00036 1.84925 A22 2.10099 0.00007 -0.00021 0.00061 0.00039 2.10138 A23 2.10852 -0.00002 0.00016 -0.00028 -0.00012 2.10840 A24 2.07160 -0.00005 0.00002 -0.00030 -0.00028 2.07131 D1 0.23793 0.00011 0.00173 0.00119 0.00292 0.24085 D2 -2.92047 0.00002 0.00015 -0.00103 -0.00089 -2.92136 D3 -2.92047 0.00002 0.00015 -0.00103 -0.00089 -2.92136 D4 0.20431 -0.00007 -0.00143 -0.00326 -0.00469 0.19962 D5 0.03583 -0.00005 -0.00122 -0.00115 -0.00237 0.03345 D6 3.10729 -0.00007 -0.00174 -0.00084 -0.00258 3.10471 D7 -3.08859 0.00004 0.00039 0.00112 0.00152 -3.08707 D8 -0.01713 0.00003 -0.00012 0.00144 0.00131 -0.01582 D9 0.03583 -0.00005 -0.00122 -0.00115 -0.00237 0.03345 D10 3.10729 -0.00007 -0.00174 -0.00084 -0.00258 3.10471 D11 -3.08859 0.00004 0.00039 0.00112 0.00152 -3.08707 D12 -0.01713 0.00003 -0.00012 0.00144 0.00131 -0.01582 D13 -0.52589 -0.00001 0.00029 0.00121 0.00150 -0.52440 D14 1.58440 0.00000 0.00079 0.00101 0.00179 1.58620 D15 -2.67578 0.00001 0.00043 0.00149 0.00193 -2.67385 D16 2.68437 0.00000 0.00079 0.00090 0.00169 2.68606 D17 -1.48852 0.00001 0.00129 0.00070 0.00199 -1.48654 D18 0.53448 0.00002 0.00093 0.00119 0.00212 0.53660 D19 0.73711 0.00001 0.00032 -0.00137 -0.00105 0.73605 D20 2.89625 -0.00002 0.00032 -0.00195 -0.00163 2.89462 D21 -1.36219 0.00002 -0.00017 -0.00093 -0.00110 -1.36329 D22 -1.36219 0.00002 -0.00017 -0.00093 -0.00110 -1.36329 D23 0.79695 -0.00001 -0.00016 -0.00151 -0.00167 0.79528 D24 2.82169 0.00004 -0.00065 -0.00048 -0.00114 2.82055 D25 2.89625 -0.00002 0.00032 -0.00195 -0.00163 2.89462 D26 -1.22778 -0.00006 0.00033 -0.00254 -0.00221 -1.22999 D27 0.79695 -0.00001 -0.00016 -0.00151 -0.00167 0.79528 D28 -0.52589 -0.00001 0.00029 0.00121 0.00150 -0.52440 D29 2.68437 0.00000 0.00079 0.00090 0.00169 2.68606 D30 -2.67578 0.00001 0.00043 0.00149 0.00193 -2.67385 D31 0.53448 0.00002 0.00093 0.00119 0.00212 0.53660 D32 1.58440 0.00000 0.00079 0.00101 0.00179 1.58620 D33 -1.48852 0.00001 0.00129 0.00070 0.00199 -1.48654 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002670 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-1.186177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093943 0.727581 -1.265476 2 6 0 0.093943 -0.727581 -1.265476 3 6 0 0.044226 -1.425944 -0.118982 4 6 0 -0.249903 -0.728110 1.190007 5 6 0 0.249903 0.728110 1.190007 6 6 0 -0.044226 1.425944 -0.118982 7 1 0 0.254935 -1.230939 -2.216214 8 1 0 -0.254935 1.230939 -2.216214 9 1 0 -1.340877 -0.743830 1.356257 10 1 0 0.191119 -1.274849 2.031798 11 1 0 -0.191119 1.274849 2.031798 12 1 0 1.340877 0.743830 1.356257 13 1 0 -0.149310 2.508700 -0.121243 14 1 0 0.149310 -2.508700 -0.121243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467242 0.000000 3 C 2.443606 1.343365 0.000000 4 C 2.858803 2.479440 1.512262 0.000000 5 C 2.479440 2.858803 2.528973 1.539605 0.000000 6 C 1.343365 2.443606 2.853260 2.528973 1.512262 7 H 2.204863 1.087746 2.116792 3.479948 3.929407 8 H 1.087746 2.204863 3.398074 3.929407 3.479948 9 H 3.254747 2.988721 2.135444 1.103680 2.173667 10 H 3.868203 3.343794 2.161079 1.096374 2.173456 11 H 3.343794 3.868203 3.460567 2.173456 1.096374 12 H 2.988721 3.254747 2.926697 2.173667 1.103680 13 H 2.117715 3.441214 3.939402 3.493771 2.247053 14 H 3.441214 2.117715 1.087845 2.247053 3.493771 6 7 8 9 10 6 C 0.000000 7 H 3.398074 0.000000 8 H 2.116792 2.514122 0.000000 9 H 2.926697 3.942897 4.223924 0.000000 10 H 3.460567 4.248718 4.952125 1.756516 0.000000 11 H 2.161079 4.952125 4.248718 2.419373 2.578189 12 H 2.135444 4.223924 3.942897 3.066747 2.419373 13 H 1.087845 4.305487 2.456162 3.765872 4.366545 14 H 3.939402 2.456162 4.305487 2.741976 2.481879 11 12 13 14 11 H 0.000000 12 H 1.756516 0.000000 13 H 2.481879 2.741976 0.000000 14 H 4.366545 3.765872 5.026278 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727725 0.092825 1.260198 2 6 0 0.727725 -0.092825 1.260198 3 6 0 1.426011 -0.042034 0.113704 4 6 0 0.727725 0.251022 -1.195284 5 6 0 -0.727725 -0.251022 -1.195284 6 6 0 -1.426011 0.042034 0.113704 7 1 0 1.231329 -0.253042 2.210937 8 1 0 -1.231329 0.253042 2.210937 9 1 0 0.741768 1.342019 -1.361534 10 1 0 1.275141 -0.189158 -2.037075 11 1 0 -1.275141 0.189158 -2.037075 12 1 0 -0.741768 -1.342019 -1.361534 13 1 0 -2.508927 0.145453 0.115965 14 1 0 2.508927 -0.145453 0.115965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542870 5.0412449 2.6737170 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5565364618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000275 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912765 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051514 0.000014640 0.000034509 2 6 -0.000051514 -0.000014640 0.000034509 3 6 0.000016525 0.000086272 -0.000047266 4 6 -0.000074033 -0.000041635 0.000031846 5 6 0.000074033 0.000041635 0.000031846 6 6 -0.000016525 -0.000086272 -0.000047266 7 1 0.000010017 0.000004434 -0.000011610 8 1 -0.000010017 -0.000004434 -0.000011610 9 1 0.000015652 0.000009139 -0.000011925 10 1 0.000014965 -0.000002127 -0.000012842 11 1 -0.000014965 0.000002127 -0.000012842 12 1 -0.000015652 -0.000009139 -0.000011925 13 1 -0.000003937 0.000024508 0.000017288 14 1 0.000003937 -0.000024508 0.000017288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086272 RMS 0.000033997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037386 RMS 0.000013085 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= -1.05D-06 DEPred=-1.19D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.4270D+00 3.4061D-02 Trust test= 8.88D-01 RLast= 1.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00802 0.00886 0.01277 0.01561 Eigenvalues --- 0.01928 0.02562 0.03651 0.03976 0.05342 Eigenvalues --- 0.05372 0.09031 0.09169 0.09655 0.11967 Eigenvalues --- 0.15608 0.15957 0.15998 0.16089 0.19962 Eigenvalues --- 0.20469 0.21999 0.27018 0.27365 0.27841 Eigenvalues --- 0.28393 0.35254 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37316 0.38026 0.51003 Eigenvalues --- 0.53621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.06048213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00718 0.02730 -0.05082 0.01634 Iteration 1 RMS(Cart)= 0.00018405 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 5.41D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77269 -0.00003 0.00003 -0.00010 -0.00008 2.77261 R2 2.53859 -0.00004 -0.00001 -0.00007 -0.00008 2.53851 R3 2.05554 0.00001 -0.00001 0.00003 0.00002 2.05556 R4 2.53859 -0.00004 -0.00001 -0.00007 -0.00008 2.53851 R5 2.05554 0.00001 -0.00001 0.00003 0.00002 2.05556 R6 2.85776 -0.00001 0.00006 -0.00005 0.00001 2.85777 R7 2.05573 0.00002 0.00001 0.00006 0.00007 2.05580 R8 2.90943 0.00002 0.00004 0.00006 0.00009 2.90953 R9 2.08565 -0.00002 -0.00007 -0.00001 -0.00008 2.08558 R10 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R11 2.85776 -0.00001 0.00006 -0.00005 0.00001 2.85777 R12 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R13 2.08565 -0.00002 -0.00007 -0.00001 -0.00008 2.08558 R14 2.05573 0.00002 0.00001 0.00006 0.00007 2.05580 A1 2.10696 0.00000 -0.00001 -0.00005 -0.00006 2.10690 A2 2.06905 -0.00001 -0.00002 -0.00001 -0.00002 2.06903 A3 2.10698 0.00001 0.00003 0.00006 0.00010 2.10708 A4 2.10696 0.00000 -0.00001 -0.00005 -0.00006 2.10690 A5 2.06905 -0.00001 -0.00002 -0.00001 -0.00002 2.06903 A6 2.10698 0.00001 0.00003 0.00006 0.00010 2.10708 A7 2.10138 0.00002 0.00003 0.00009 0.00012 2.10151 A8 2.10840 0.00001 -0.00003 0.00008 0.00005 2.10845 A9 2.07131 -0.00003 0.00002 -0.00018 -0.00017 2.07114 A10 1.95338 -0.00002 -0.00007 -0.00012 -0.00019 1.95319 A11 1.89238 0.00000 -0.00005 0.00012 0.00007 1.89245 A12 1.93504 0.00000 -0.00001 -0.00013 -0.00015 1.93489 A13 1.91173 0.00001 -0.00007 0.00015 0.00007 1.91180 A14 1.91887 0.00000 0.00007 -0.00009 -0.00002 1.91885 A15 1.84925 0.00001 0.00014 0.00010 0.00024 1.84948 A16 1.95338 -0.00002 -0.00007 -0.00012 -0.00019 1.95319 A17 1.91887 0.00000 0.00007 -0.00009 -0.00002 1.91885 A18 1.91173 0.00001 -0.00007 0.00015 0.00007 1.91180 A19 1.93504 0.00000 -0.00001 -0.00013 -0.00015 1.93489 A20 1.89238 0.00000 -0.00005 0.00012 0.00007 1.89245 A21 1.84925 0.00001 0.00014 0.00010 0.00024 1.84948 A22 2.10138 0.00002 0.00003 0.00009 0.00012 2.10151 A23 2.10840 0.00001 -0.00003 0.00008 0.00005 2.10845 A24 2.07131 -0.00003 0.00002 -0.00018 -0.00017 2.07114 D1 0.24085 0.00000 -0.00026 0.00002 -0.00024 0.24061 D2 -2.92136 0.00000 0.00004 0.00021 0.00025 -2.92111 D3 -2.92136 0.00000 0.00004 0.00021 0.00025 -2.92111 D4 0.19962 0.00001 0.00035 0.00039 0.00074 0.20036 D5 0.03345 0.00001 0.00024 0.00007 0.00031 0.03377 D6 3.10471 0.00000 0.00036 -0.00001 0.00035 3.10506 D7 -3.08707 0.00000 -0.00007 -0.00012 -0.00019 -3.08726 D8 -0.01582 0.00000 0.00005 -0.00020 -0.00015 -0.01597 D9 0.03345 0.00001 0.00024 0.00007 0.00031 0.03377 D10 3.10471 0.00000 0.00036 -0.00001 0.00035 3.10506 D11 -3.08707 0.00000 -0.00007 -0.00012 -0.00019 -3.08726 D12 -0.01582 0.00000 0.00005 -0.00020 -0.00015 -0.01597 D13 -0.52440 -0.00001 -0.00021 -0.00020 -0.00041 -0.52481 D14 1.58620 -0.00001 -0.00037 -0.00001 -0.00039 1.58581 D15 -2.67385 0.00000 -0.00024 0.00010 -0.00014 -2.67399 D16 2.68606 -0.00001 -0.00032 -0.00013 -0.00045 2.68561 D17 -1.48654 -0.00001 -0.00048 0.00005 -0.00043 -1.48696 D18 0.53660 0.00000 -0.00035 0.00017 -0.00018 0.53642 D19 0.73605 0.00000 0.00015 0.00020 0.00035 0.73640 D20 2.89462 -0.00001 0.00014 -0.00013 0.00001 2.89463 D21 -1.36329 0.00000 0.00030 0.00003 0.00033 -1.36296 D22 -1.36329 0.00000 0.00030 0.00003 0.00033 -1.36296 D23 0.79528 -0.00001 0.00029 -0.00030 -0.00001 0.79527 D24 2.82055 0.00001 0.00045 -0.00014 0.00031 2.82086 D25 2.89462 -0.00001 0.00014 -0.00013 0.00001 2.89463 D26 -1.22999 -0.00002 0.00013 -0.00045 -0.00032 -1.23032 D27 0.79528 -0.00001 0.00029 -0.00030 -0.00001 0.79527 D28 -0.52440 -0.00001 -0.00021 -0.00020 -0.00041 -0.52481 D29 2.68606 -0.00001 -0.00032 -0.00013 -0.00045 2.68561 D30 -2.67385 0.00000 -0.00024 0.00010 -0.00014 -2.67399 D31 0.53660 0.00000 -0.00035 0.00017 -0.00018 0.53642 D32 1.58620 -0.00001 -0.00037 -0.00001 -0.00039 1.58581 D33 -1.48654 -0.00001 -0.00048 0.00005 -0.00043 -1.48696 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-5.307229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3434 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1037 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7199 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5481 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.7213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7199 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5481 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.7213 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4004 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.8025 -DE/DX = 0.0 ! ! A9 A(4,3,14) 118.6775 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9204 -DE/DX = 0.0 ! ! A11 A(3,4,9) 108.4254 -DE/DX = 0.0 ! ! A12 A(3,4,10) 110.8694 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.5341 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.943 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.954 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9204 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.943 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.5341 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8694 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.4254 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.954 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4004 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.8025 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7996 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -167.3816 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -167.3816 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 11.4373 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9168 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 177.8868 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -176.8763 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.9063 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9168 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 177.8868 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -176.8763 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.9063 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0458 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 90.8824 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -153.2004 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 153.8996 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -85.1722 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 30.745 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1727 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8497 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -78.1108 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -78.1108 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 45.5662 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 161.6057 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 165.8497 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -70.4733 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 45.5662 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0458 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 153.8996 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2004 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 30.745 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 90.8824 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -85.1722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093943 0.727581 -1.265476 2 6 0 0.093943 -0.727581 -1.265476 3 6 0 0.044226 -1.425944 -0.118982 4 6 0 -0.249903 -0.728110 1.190007 5 6 0 0.249903 0.728110 1.190007 6 6 0 -0.044226 1.425944 -0.118982 7 1 0 0.254935 -1.230939 -2.216214 8 1 0 -0.254935 1.230939 -2.216214 9 1 0 -1.340877 -0.743830 1.356257 10 1 0 0.191119 -1.274849 2.031798 11 1 0 -0.191119 1.274849 2.031798 12 1 0 1.340877 0.743830 1.356257 13 1 0 -0.149310 2.508700 -0.121243 14 1 0 0.149310 -2.508700 -0.121243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467242 0.000000 3 C 2.443606 1.343365 0.000000 4 C 2.858803 2.479440 1.512262 0.000000 5 C 2.479440 2.858803 2.528973 1.539605 0.000000 6 C 1.343365 2.443606 2.853260 2.528973 1.512262 7 H 2.204863 1.087746 2.116792 3.479948 3.929407 8 H 1.087746 2.204863 3.398074 3.929407 3.479948 9 H 3.254747 2.988721 2.135444 1.103680 2.173667 10 H 3.868203 3.343794 2.161079 1.096374 2.173456 11 H 3.343794 3.868203 3.460567 2.173456 1.096374 12 H 2.988721 3.254747 2.926697 2.173667 1.103680 13 H 2.117715 3.441214 3.939402 3.493771 2.247053 14 H 3.441214 2.117715 1.087845 2.247053 3.493771 6 7 8 9 10 6 C 0.000000 7 H 3.398074 0.000000 8 H 2.116792 2.514122 0.000000 9 H 2.926697 3.942897 4.223924 0.000000 10 H 3.460567 4.248718 4.952125 1.756516 0.000000 11 H 2.161079 4.952125 4.248718 2.419373 2.578189 12 H 2.135444 4.223924 3.942897 3.066747 2.419373 13 H 1.087845 4.305487 2.456162 3.765872 4.366545 14 H 3.939402 2.456162 4.305487 2.741976 2.481879 11 12 13 14 11 H 0.000000 12 H 1.756516 0.000000 13 H 2.481879 2.741976 0.000000 14 H 4.366545 3.765872 5.026278 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727725 0.092825 1.260198 2 6 0 0.727725 -0.092825 1.260198 3 6 0 1.426011 -0.042034 0.113704 4 6 0 0.727725 0.251022 -1.195284 5 6 0 -0.727725 -0.251022 -1.195284 6 6 0 -1.426011 0.042034 0.113704 7 1 0 1.231329 -0.253042 2.210937 8 1 0 -1.231329 0.253042 2.210937 9 1 0 0.741768 1.342019 -1.361534 10 1 0 1.275141 -0.189158 -2.037075 11 1 0 -1.275141 0.189158 -2.037075 12 1 0 -0.741768 -1.342019 -1.361534 13 1 0 -2.508927 0.145453 0.115965 14 1 0 2.508927 -0.145453 0.115965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542870 5.0412449 2.6737170 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18129 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83030 -0.73482 -0.73434 -0.61257 Alpha occ. eigenvalues -- -0.58240 -0.50040 -0.48283 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40958 -0.38582 -0.36469 -0.32812 -0.31323 Alpha occ. eigenvalues -- -0.29944 -0.20553 Alpha virt. eigenvalues -- -0.01711 0.08743 0.09760 0.13980 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16857 0.17387 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23456 0.25641 0.26985 0.34211 0.40897 Alpha virt. eigenvalues -- 0.48245 0.48782 0.53095 0.55216 0.58237 Alpha virt. eigenvalues -- 0.58618 0.60162 0.60874 0.63739 0.64311 Alpha virt. eigenvalues -- 0.64839 0.66197 0.72449 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83397 0.85026 0.85170 0.86528 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94335 0.95276 0.96500 Alpha virt. eigenvalues -- 1.06337 1.06651 1.08610 1.16675 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38583 1.41080 1.50885 1.51741 Alpha virt. eigenvalues -- 1.57903 1.59819 1.70382 1.72752 1.85283 Alpha virt. eigenvalues -- 1.86112 1.90201 1.93362 1.94356 2.00721 Alpha virt. eigenvalues -- 2.03642 2.05496 2.18130 2.18777 2.22656 Alpha virt. eigenvalues -- 2.23825 2.32800 2.38328 2.38951 2.52028 Alpha virt. eigenvalues -- 2.53033 2.55990 2.60918 2.67930 2.69182 Alpha virt. eigenvalues -- 2.74437 2.94599 3.17493 4.09914 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37322 4.38662 4.60249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826589 0.435958 -0.032204 -0.027372 -0.035424 0.665095 2 C 0.435958 4.826589 0.665095 -0.035424 -0.027372 -0.032204 3 C -0.032204 0.665095 4.934185 0.371963 -0.028033 -0.039827 4 C -0.027372 -0.035424 0.371963 5.031045 0.372928 -0.028033 5 C -0.035424 -0.027372 -0.028033 0.372928 5.031045 0.371963 6 C 0.665095 -0.032204 -0.039827 -0.028033 0.371963 4.934185 7 H -0.047880 0.361585 -0.050025 0.006483 -0.000093 0.005827 8 H 0.361585 -0.047880 0.005827 -0.000093 0.006483 -0.050025 9 H 0.003807 -0.007369 -0.041261 0.359871 -0.036891 0.001464 10 H 0.000776 0.003140 -0.029602 0.364913 -0.032907 0.003797 11 H 0.003140 0.000776 0.003797 -0.032907 0.364913 -0.029602 12 H -0.007369 0.003807 0.001464 -0.036891 0.359871 -0.041261 13 H -0.035834 0.005069 0.000277 0.003776 -0.051520 0.361443 14 H 0.005069 -0.035834 0.361443 -0.051520 0.003776 0.000277 7 8 9 10 11 12 1 C -0.047880 0.361585 0.003807 0.000776 0.003140 -0.007369 2 C 0.361585 -0.047880 -0.007369 0.003140 0.000776 0.003807 3 C -0.050025 0.005827 -0.041261 -0.029602 0.003797 0.001464 4 C 0.006483 -0.000093 0.359871 0.364913 -0.032907 -0.036891 5 C -0.000093 0.006483 -0.036891 -0.032907 0.364913 0.359871 6 C 0.005827 -0.050025 0.001464 0.003797 -0.029602 -0.041261 7 H 0.614990 -0.005105 -0.000178 -0.000148 0.000009 0.000007 8 H -0.005105 0.614990 0.000007 0.000009 -0.000148 -0.000178 9 H -0.000178 0.000007 0.606541 -0.037769 -0.006990 0.006698 10 H -0.000148 0.000009 -0.037769 0.599614 -0.000076 -0.006990 11 H 0.000009 -0.000148 -0.006990 -0.000076 0.599614 -0.037769 12 H 0.000007 -0.000178 0.006698 -0.006990 -0.037769 0.606541 13 H -0.000167 -0.008027 0.000035 -0.000140 -0.004156 0.002540 14 H -0.008027 -0.000167 0.002540 -0.004156 -0.000140 0.000035 13 14 1 C -0.035834 0.005069 2 C 0.005069 -0.035834 3 C 0.000277 0.361443 4 C 0.003776 -0.051520 5 C -0.051520 0.003776 6 C 0.361443 0.000277 7 H -0.000167 -0.008027 8 H -0.008027 -0.000167 9 H 0.000035 0.002540 10 H -0.000140 -0.004156 11 H -0.004156 -0.000140 12 H 0.002540 0.000035 13 H 0.600673 0.000013 14 H 0.000013 0.600673 Mulliken charges: 1 1 C -0.115935 2 C -0.115935 3 C -0.123101 4 C -0.298739 5 C -0.298739 6 C -0.123101 7 H 0.122723 8 H 0.122723 9 H 0.149493 10 H 0.139539 11 H 0.139539 12 H 0.149493 13 H 0.126020 14 H 0.126020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006787 2 C 0.006787 3 C 0.002919 4 C -0.009706 5 C -0.009706 6 C 0.002919 Electronic spatial extent (au): = 508.2723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3777 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5560 YY= -38.5705 ZZ= -34.2382 XY= -0.3369 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2323 YY= -2.7823 ZZ= 1.5500 XY= -0.3369 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8027 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1929 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6806 XYZ= -0.6276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1694 YYYY= -60.7706 ZZZZ= -305.9039 XXXY= -5.5942 XXXZ= 0.0000 YYYX= -0.3707 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2225 XXZZ= -102.0061 YYZZ= -65.3272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5696 N-N= 2.185565364618D+02 E-N=-9.769023103743D+02 KE= 2.310701115561D+02 Symmetry A KE= 1.181161456616D+02 Symmetry B KE= 1.129539658945D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C6H8|PW1413|09-Feb -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||PSRWCYCLOHEXAB3LYP||0,1|C,-0.0939434858,0.7275813718,-1.265475 7946|C,0.0939434858,-0.7275813748,-1.2654757929|C,0.0442260219,-1.4259 442086,-0.1189823388|C,-0.2499031395,-0.7281100495,1.1900065243|C,0.24 99031395,0.7281100523,1.1900065226|C,-0.0442260219,1.4259442083,-0.118 9823421|H,0.2549350856,-1.2309387325,-2.2162143762|H,-0.2549350856,1.2 309387274,-2.2162143791|H,-1.3408771499,-0.743830161,1.3562565912|H,0. 1911187631,-1.2748485608,2.0317975042|H,-0.1911187631,1.2748485655,2.0 317975012|H,1.3408771499,0.7438301642,1.3562565895|H,-0.1493104956,2.5 086999098,-0.1212433|H,0.1493104956,-2.5086999101,-0.1212432941||Versi on=EM64W-G09RevD.01|State=1-A|HF=-233.4189128|RMSD=4.845e-009|RMSF=3.4 00e-005|Dipole=0.,0.,0.1485985|Quadrupole=-2.0677805,0.9153713,1.15240 92,-0.2550765,0.,0.|PG=C02 [X(C6H8)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 12:02:41 2016. 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" ------------------ PSRWCYCLOHEXAB3LYP ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0939434858,0.7275813718,-1.2654757946 C,0,0.0939434858,-0.7275813748,-1.2654757929 C,0,0.0442260219,-1.4259442086,-0.1189823388 C,0,-0.2499031395,-0.7281100495,1.1900065243 C,0,0.2499031395,0.7281100523,1.1900065226 C,0,-0.0442260219,1.4259442083,-0.1189823421 H,0,0.2549350856,-1.2309387325,-2.2162143762 H,0,-0.2549350856,1.2309387274,-2.2162143791 H,0,-1.3408771499,-0.743830161,1.3562565912 H,0,0.1911187631,-1.2748485608,2.0317975042 H,0,-0.1911187631,1.2748485655,2.0317975012 H,0,1.3408771499,0.7438301642,1.3562565895 H,0,-0.1493104956,2.5086999098,-0.1212433 H,0,0.1493104956,-2.5086999101,-0.1212432941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3434 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3434 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5396 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1037 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7199 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5481 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.7213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7199 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.5481 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.7213 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.8025 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 118.6775 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9204 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 108.4254 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 110.8694 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.5341 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 109.943 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 105.954 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9204 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.943 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.5341 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8694 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 108.4254 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 105.954 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4004 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.8025 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6775 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7996 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -167.3816 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -167.3816 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 11.4373 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9168 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 177.8868 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -176.8763 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.9063 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9168 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 177.8868 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -176.8763 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,14) -0.9063 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0458 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 90.8824 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -153.2004 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,5) 153.8996 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,9) -85.1722 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) 30.745 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.1727 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8497 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -78.1108 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -78.1108 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,11) 45.5662 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,12) 161.6057 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 165.8497 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -70.4733 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 45.5662 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0458 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 153.8996 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2004 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 30.745 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 90.8824 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -85.1722 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 -0.093943 0.727581 -1.265476 2 6 0 0.093943 -0.727581 -1.265476 3 6 0 0.044226 -1.425944 -0.118982 4 6 0 -0.249903 -0.728110 1.190007 5 6 0 0.249903 0.728110 1.190007 6 6 0 -0.044226 1.425944 -0.118982 7 1 0 0.254935 -1.230939 -2.216214 8 1 0 -0.254935 1.230939 -2.216214 9 1 0 -1.340877 -0.743830 1.356257 10 1 0 0.191119 -1.274849 2.031798 11 1 0 -0.191119 1.274849 2.031798 12 1 0 1.340877 0.743830 1.356257 13 1 0 -0.149310 2.508700 -0.121243 14 1 0 0.149310 -2.508700 -0.121243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467242 0.000000 3 C 2.443606 1.343365 0.000000 4 C 2.858803 2.479440 1.512262 0.000000 5 C 2.479440 2.858803 2.528973 1.539605 0.000000 6 C 1.343365 2.443606 2.853260 2.528973 1.512262 7 H 2.204863 1.087746 2.116792 3.479948 3.929407 8 H 1.087746 2.204863 3.398074 3.929407 3.479948 9 H 3.254747 2.988721 2.135444 1.103680 2.173667 10 H 3.868203 3.343794 2.161079 1.096374 2.173456 11 H 3.343794 3.868203 3.460567 2.173456 1.096374 12 H 2.988721 3.254747 2.926697 2.173667 1.103680 13 H 2.117715 3.441214 3.939402 3.493771 2.247053 14 H 3.441214 2.117715 1.087845 2.247053 3.493771 6 7 8 9 10 6 C 0.000000 7 H 3.398074 0.000000 8 H 2.116792 2.514122 0.000000 9 H 2.926697 3.942897 4.223924 0.000000 10 H 3.460567 4.248718 4.952125 1.756516 0.000000 11 H 2.161079 4.952125 4.248718 2.419373 2.578189 12 H 2.135444 4.223924 3.942897 3.066747 2.419373 13 H 1.087845 4.305487 2.456162 3.765872 4.366545 14 H 3.939402 2.456162 4.305487 2.741976 2.481879 11 12 13 14 11 H 0.000000 12 H 1.756516 0.000000 13 H 2.481879 2.741976 0.000000 14 H 4.366545 3.765872 5.026278 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727725 0.092825 1.260198 2 6 0 0.727725 -0.092825 1.260198 3 6 0 1.426011 -0.042034 0.113704 4 6 0 0.727725 0.251022 -1.195284 5 6 0 -0.727725 -0.251022 -1.195284 6 6 0 -1.426011 0.042034 0.113704 7 1 0 1.231329 -0.253042 2.210937 8 1 0 -1.231329 0.253042 2.210937 9 1 0 0.741768 1.342019 -1.361534 10 1 0 1.275141 -0.189158 -2.037075 11 1 0 -1.275141 0.189158 -2.037075 12 1 0 -0.741768 -1.342019 -1.361534 13 1 0 -2.508927 0.145453 0.115965 14 1 0 2.508927 -0.145453 0.115965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542870 5.0412449 2.6737170 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5565364618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\B3YLP REGIO DA\PSRWCYCLOHEXAB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912765 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 symmetry-blocked form, NReq=24144446. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.70D+01 6.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.72D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 9.55D-01 1.87D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 4.73D-03 9.49D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 1.66D-05 7.11D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 2.07D-08 1.57D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 2.03D-11 6.85D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.95D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.97D-15 Solved reduced A of dimension 150 with 24 vectors. Isotropic polarizability for W= 0.000000 57.72 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18493 -10.18472 -10.18129 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83030 -0.73482 -0.73434 -0.61257 Alpha occ. eigenvalues -- -0.58240 -0.50040 -0.48283 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40958 -0.38582 -0.36469 -0.32812 -0.31323 Alpha occ. eigenvalues -- -0.29944 -0.20553 Alpha virt. eigenvalues -- -0.01711 0.08743 0.09760 0.13980 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16857 0.17387 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23456 0.25641 0.26985 0.34211 0.40897 Alpha virt. eigenvalues -- 0.48245 0.48782 0.53095 0.55216 0.58237 Alpha virt. eigenvalues -- 0.58618 0.60162 0.60874 0.63738 0.64311 Alpha virt. eigenvalues -- 0.64839 0.66197 0.72449 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83397 0.85026 0.85170 0.86528 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91247 0.94335 0.95276 0.96500 Alpha virt. eigenvalues -- 1.06337 1.06651 1.08610 1.16675 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38583 1.41080 1.50885 1.51741 Alpha virt. eigenvalues -- 1.57903 1.59819 1.70382 1.72752 1.85283 Alpha virt. eigenvalues -- 1.86112 1.90201 1.93362 1.94356 2.00721 Alpha virt. eigenvalues -- 2.03642 2.05496 2.18130 2.18777 2.22656 Alpha virt. eigenvalues -- 2.23825 2.32800 2.38328 2.38951 2.52028 Alpha virt. eigenvalues -- 2.53033 2.55990 2.60918 2.67930 2.69182 Alpha virt. eigenvalues -- 2.74437 2.94599 3.17493 4.09914 4.16098 Alpha virt. eigenvalues -- 4.17205 4.37322 4.38662 4.60249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826589 0.435958 -0.032204 -0.027372 -0.035424 0.665095 2 C 0.435958 4.826589 0.665095 -0.035424 -0.027372 -0.032204 3 C -0.032204 0.665095 4.934185 0.371963 -0.028033 -0.039827 4 C -0.027372 -0.035424 0.371963 5.031045 0.372928 -0.028033 5 C -0.035424 -0.027372 -0.028033 0.372928 5.031045 0.371963 6 C 0.665095 -0.032204 -0.039827 -0.028033 0.371963 4.934185 7 H -0.047880 0.361585 -0.050024 0.006483 -0.000093 0.005827 8 H 0.361585 -0.047880 0.005827 -0.000093 0.006483 -0.050024 9 H 0.003807 -0.007369 -0.041261 0.359871 -0.036891 0.001464 10 H 0.000776 0.003140 -0.029602 0.364913 -0.032906 0.003797 11 H 0.003140 0.000776 0.003797 -0.032906 0.364913 -0.029602 12 H -0.007369 0.003807 0.001464 -0.036891 0.359871 -0.041261 13 H -0.035834 0.005069 0.000277 0.003776 -0.051520 0.361443 14 H 0.005069 -0.035834 0.361443 -0.051520 0.003776 0.000277 7 8 9 10 11 12 1 C -0.047880 0.361585 0.003807 0.000776 0.003140 -0.007369 2 C 0.361585 -0.047880 -0.007369 0.003140 0.000776 0.003807 3 C -0.050024 0.005827 -0.041261 -0.029602 0.003797 0.001464 4 C 0.006483 -0.000093 0.359871 0.364913 -0.032906 -0.036891 5 C -0.000093 0.006483 -0.036891 -0.032906 0.364913 0.359871 6 C 0.005827 -0.050024 0.001464 0.003797 -0.029602 -0.041261 7 H 0.614990 -0.005105 -0.000178 -0.000148 0.000009 0.000007 8 H -0.005105 0.614990 0.000007 0.000009 -0.000148 -0.000178 9 H -0.000178 0.000007 0.606541 -0.037769 -0.006990 0.006698 10 H -0.000148 0.000009 -0.037769 0.599614 -0.000076 -0.006990 11 H 0.000009 -0.000148 -0.006990 -0.000076 0.599614 -0.037769 12 H 0.000007 -0.000178 0.006698 -0.006990 -0.037769 0.606541 13 H -0.000167 -0.008027 0.000035 -0.000140 -0.004156 0.002540 14 H -0.008027 -0.000167 0.002540 -0.004156 -0.000140 0.000035 13 14 1 C -0.035834 0.005069 2 C 0.005069 -0.035834 3 C 0.000277 0.361443 4 C 0.003776 -0.051520 5 C -0.051520 0.003776 6 C 0.361443 0.000277 7 H -0.000167 -0.008027 8 H -0.008027 -0.000167 9 H 0.000035 0.002540 10 H -0.000140 -0.004156 11 H -0.004156 -0.000140 12 H 0.002540 0.000035 13 H 0.600673 0.000013 14 H 0.000013 0.600673 Mulliken charges: 1 1 C -0.115936 2 C -0.115936 3 C -0.123101 4 C -0.298739 5 C -0.298739 6 C -0.123101 7 H 0.122723 8 H 0.122723 9 H 0.149493 10 H 0.139539 11 H 0.139539 12 H 0.149493 13 H 0.126020 14 H 0.126020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006787 2 C 0.006787 3 C 0.002919 4 C -0.009706 5 C -0.009706 6 C 0.002919 APT charges: 1 1 C 0.000936 2 C 0.000936 3 C -0.029413 4 C 0.103928 5 C 0.103928 6 C -0.029413 7 H 0.001355 8 H 0.001355 9 H -0.043356 10 H -0.031003 11 H -0.031003 12 H -0.043356 13 H -0.002448 14 H -0.002448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002291 2 C 0.002291 3 C -0.031861 4 C 0.029569 5 C 0.029569 6 C -0.031861 Electronic spatial extent (au): = 508.2723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3777 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5560 YY= -38.5705 ZZ= -34.2382 XY= -0.3369 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2323 YY= -2.7823 ZZ= 1.5500 XY= -0.3369 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8027 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1929 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6806 XYZ= -0.6276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1694 YYYY= -60.7706 ZZZZ= -305.9038 XXXY= -5.5942 XXXZ= 0.0000 YYYX= -0.3707 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2225 XXZZ= -102.0061 YYZZ= -65.3272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5696 N-N= 2.185565364618D+02 E-N=-9.769023150940D+02 KE= 2.310701129033D+02 Symmetry A KE= 1.181161463940D+02 Symmetry B KE= 1.129539665093D+02 Exact polarizability: 69.247 -1.041 34.698 0.000 0.000 69.203 Approx polarizability: 105.374 -1.591 51.036 0.000 0.000 104.993 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.2926 -4.7353 -0.0011 -0.0009 -0.0008 3.0093 Low frequencies --- 189.0711 301.0530 480.9790 Diagonal vibrational polarizability: 1.1181578 4.0168916 0.9956847 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 B B Frequencies -- 189.0711 301.0528 480.9790 Red. masses -- 1.7772 2.2133 2.7310 Frc consts -- 0.0374 0.1182 0.3722 IR Inten -- 0.5325 0.7632 5.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.02 0.13 -0.02 0.11 -0.04 -0.11 2 6 -0.01 -0.09 -0.02 0.02 0.13 0.02 0.11 -0.04 0.11 3 6 -0.01 -0.05 -0.02 0.00 -0.18 0.00 0.04 0.05 0.09 4 6 -0.06 0.13 0.04 -0.01 0.04 0.05 -0.13 -0.07 0.13 5 6 0.06 -0.13 0.04 -0.01 0.04 -0.05 -0.13 -0.07 -0.13 6 6 0.01 0.05 -0.02 0.00 -0.18 0.00 0.04 0.05 -0.09 7 1 -0.03 -0.24 -0.04 -0.01 0.13 0.04 0.05 0.15 0.17 8 1 0.03 0.24 -0.04 -0.01 0.13 -0.04 0.05 0.15 -0.17 9 1 -0.29 0.18 0.29 -0.08 0.09 0.34 -0.33 -0.04 0.31 10 1 0.00 0.41 -0.07 -0.01 0.29 -0.07 0.00 0.19 0.09 11 1 0.00 -0.41 -0.07 -0.01 0.29 0.07 0.00 0.19 -0.09 12 1 0.29 -0.18 0.29 -0.08 0.09 -0.34 -0.33 -0.04 -0.31 13 1 0.02 0.17 -0.06 -0.03 -0.45 0.05 0.07 0.34 0.04 14 1 -0.02 -0.17 -0.06 -0.03 -0.45 -0.05 0.07 0.34 -0.04 4 5 6 A A B Frequencies -- 519.3511 572.6111 674.5725 Red. masses -- 2.1592 5.4084 1.2802 Frc consts -- 0.3431 1.0448 0.3432 IR Inten -- 0.2282 0.1698 51.8683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.00 -0.03 0.03 -0.21 0.04 0.03 -0.05 2 6 -0.02 -0.17 0.00 0.03 -0.03 -0.21 0.04 0.03 0.05 3 6 0.00 0.15 0.03 0.34 0.01 0.00 0.01 0.06 0.04 4 6 0.02 0.01 -0.01 0.06 -0.03 0.19 -0.04 0.01 0.02 5 6 -0.02 -0.01 -0.01 -0.06 0.03 0.19 -0.04 0.01 -0.02 6 6 0.00 -0.15 0.03 -0.34 -0.01 0.00 0.01 0.06 -0.04 7 1 -0.07 -0.52 -0.04 -0.22 0.05 -0.06 -0.06 -0.43 0.03 8 1 0.07 0.52 -0.04 0.22 -0.05 -0.06 -0.06 -0.43 -0.03 9 1 0.07 -0.04 -0.31 0.07 -0.03 0.18 -0.02 -0.03 -0.19 10 1 0.05 -0.23 0.13 -0.19 -0.04 0.03 -0.01 -0.16 0.13 11 1 -0.05 0.23 0.13 0.19 0.04 0.03 -0.01 -0.16 -0.13 12 1 -0.07 0.04 -0.31 -0.07 0.03 0.18 -0.02 -0.03 0.19 13 1 0.01 0.02 0.01 -0.35 -0.20 0.07 -0.04 -0.45 0.10 14 1 -0.01 -0.02 0.01 0.35 0.20 0.07 -0.04 -0.45 -0.10 7 8 9 B A A Frequencies -- 765.3469 781.5314 858.7557 Red. masses -- 1.6612 1.4974 3.3445 Frc consts -- 0.5733 0.5389 1.4532 IR Inten -- 8.0122 0.7854 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.09 0.04 0.13 -0.01 -0.02 0.04 0.08 2 6 0.06 -0.01 0.09 -0.04 -0.13 -0.01 0.02 -0.04 0.08 3 6 -0.05 -0.08 0.02 -0.05 -0.03 -0.01 0.13 -0.03 0.10 4 6 -0.04 0.09 0.01 -0.01 -0.03 0.00 0.16 0.06 -0.20 5 6 -0.04 0.09 -0.01 0.01 0.03 0.00 -0.16 -0.06 -0.20 6 6 -0.05 -0.08 -0.02 0.05 0.03 -0.01 -0.13 0.03 0.10 7 1 0.05 0.23 0.13 0.02 0.26 0.02 -0.05 0.05 0.14 8 1 0.05 0.23 -0.13 -0.02 -0.26 0.02 0.05 -0.05 0.14 9 1 0.42 0.04 -0.22 0.00 -0.01 0.10 0.04 0.10 0.05 10 1 -0.16 -0.32 0.13 -0.01 0.04 -0.03 0.29 0.30 -0.25 11 1 -0.16 -0.32 -0.13 0.01 -0.04 -0.03 -0.29 -0.30 -0.25 12 1 0.42 0.04 0.22 0.00 0.01 0.10 -0.04 -0.10 0.05 13 1 -0.02 0.16 0.07 -0.01 -0.62 0.07 -0.15 -0.06 0.31 14 1 -0.02 0.16 -0.07 0.01 0.62 0.07 0.15 0.06 0.31 10 11 12 B A B Frequencies -- 938.2021 971.1456 972.4624 Red. masses -- 2.2685 2.7559 1.3132 Frc consts -- 1.1765 1.5314 0.7317 IR Inten -- 5.3834 0.6553 2.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.05 0.20 -0.06 -0.12 0.01 -0.08 -0.02 2 6 -0.04 -0.02 0.05 -0.20 0.06 -0.12 0.01 -0.08 0.02 3 6 0.14 -0.03 0.08 -0.09 0.00 0.05 -0.03 0.07 0.01 4 6 -0.05 0.03 -0.15 0.08 0.04 0.03 0.02 0.00 -0.03 5 6 -0.05 0.03 0.15 -0.08 -0.04 0.03 0.02 0.00 0.03 6 6 0.14 -0.03 -0.08 0.09 0.00 0.05 -0.03 0.07 -0.01 7 1 -0.24 0.07 0.18 -0.39 0.05 -0.04 0.11 0.51 0.07 8 1 -0.24 0.07 -0.18 0.39 -0.05 -0.04 0.11 0.51 -0.07 9 1 -0.16 0.03 -0.13 0.11 0.04 0.05 -0.08 0.00 -0.02 10 1 -0.34 0.04 -0.33 0.19 0.03 0.11 0.08 0.05 -0.01 11 1 -0.34 0.04 0.33 -0.19 -0.03 0.11 0.08 0.05 0.01 12 1 -0.16 0.03 0.13 -0.11 -0.04 0.05 -0.08 0.00 0.02 13 1 0.15 -0.05 -0.23 0.11 0.11 0.42 -0.08 -0.43 0.06 14 1 0.15 -0.05 0.23 -0.11 -0.11 0.42 -0.08 -0.43 -0.06 13 14 15 A B A Frequencies -- 989.1950 1012.6102 1053.4497 Red. masses -- 1.2518 3.2672 1.9992 Frc consts -- 0.7217 1.9738 1.3072 IR Inten -- 0.0458 2.6504 1.1010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.01 -0.09 -0.02 0.17 -0.02 0.00 0.01 2 6 -0.02 -0.08 -0.01 -0.09 -0.02 -0.17 0.02 0.00 0.01 3 6 0.01 0.05 0.01 0.17 0.01 0.01 0.02 -0.10 -0.01 4 6 -0.02 0.01 0.00 -0.09 0.03 0.17 0.00 0.18 0.02 5 6 0.02 -0.01 0.00 -0.09 0.03 -0.17 0.00 -0.18 0.02 6 6 -0.01 -0.05 0.01 0.17 0.01 -0.01 -0.02 0.10 -0.01 7 1 0.04 0.56 0.07 -0.04 0.30 -0.14 0.01 0.14 0.04 8 1 -0.04 -0.56 0.07 -0.04 0.30 0.14 -0.01 -0.14 0.04 9 1 -0.04 0.00 -0.06 0.21 -0.02 -0.09 0.12 0.09 -0.48 10 1 -0.03 -0.02 0.01 -0.18 -0.26 0.26 0.02 -0.29 0.28 11 1 0.03 0.02 0.01 -0.18 -0.26 -0.26 -0.02 0.29 0.28 12 1 0.04 0.00 -0.06 0.21 -0.02 0.09 -0.12 -0.09 -0.48 13 1 0.03 0.39 -0.04 0.15 -0.21 0.00 -0.04 -0.14 -0.02 14 1 -0.03 -0.39 -0.04 0.15 -0.21 0.00 0.04 0.14 -0.02 16 17 18 A A B Frequencies -- 1078.1649 1182.5388 1201.2867 Red. masses -- 1.7034 1.0321 1.1378 Frc consts -- 1.1667 0.8504 0.9674 IR Inten -- 2.0304 0.0083 4.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.06 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 3 6 -0.05 0.03 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 4 6 0.13 0.01 0.06 0.02 0.02 0.01 -0.01 -0.05 -0.01 5 6 -0.13 -0.01 0.06 -0.02 -0.02 0.01 -0.01 -0.05 0.01 6 6 0.05 -0.03 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 7 1 0.34 0.05 -0.16 0.39 -0.02 -0.22 -0.07 -0.05 0.04 8 1 -0.34 -0.05 -0.16 -0.39 0.02 -0.22 -0.07 -0.05 -0.04 9 1 0.26 0.04 0.21 -0.01 0.01 -0.05 0.47 0.01 0.37 10 1 0.38 0.09 0.18 -0.30 -0.04 -0.16 -0.23 0.05 -0.20 11 1 -0.38 -0.09 0.18 0.30 0.04 -0.16 -0.23 0.05 0.20 12 1 -0.26 -0.04 0.21 0.01 -0.01 -0.05 0.47 0.01 -0.37 13 1 0.05 0.04 -0.16 0.02 0.04 0.42 -0.01 -0.07 0.14 14 1 -0.05 -0.04 -0.16 -0.02 -0.04 0.42 -0.01 -0.07 -0.14 19 20 21 B A B Frequencies -- 1213.4002 1280.9787 1369.8568 Red. masses -- 1.1003 1.2140 1.2870 Frc consts -- 0.9545 1.1737 1.4230 IR Inten -- 0.9461 5.0259 0.5163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.01 0.00 0.04 -0.04 0.01 -0.02 2 6 0.03 0.01 -0.02 -0.01 0.00 0.04 -0.04 0.01 0.02 3 6 -0.03 0.01 0.04 -0.02 0.02 -0.03 -0.01 -0.01 0.05 4 6 -0.02 0.00 0.00 0.06 0.05 0.01 0.07 0.00 0.05 5 6 -0.02 0.00 0.00 -0.06 -0.05 0.01 0.07 0.00 -0.05 6 6 -0.03 0.01 -0.04 0.02 -0.02 -0.03 -0.01 -0.01 -0.05 7 1 0.37 -0.05 -0.21 -0.19 0.00 0.13 0.30 -0.03 -0.16 8 1 0.37 -0.05 0.21 0.19 0.00 0.13 0.30 -0.03 0.16 9 1 0.07 0.00 0.06 0.37 0.06 0.10 -0.19 -0.02 -0.12 10 1 -0.12 -0.02 -0.05 -0.42 -0.01 -0.27 -0.39 -0.04 -0.23 11 1 -0.12 -0.02 0.05 0.42 0.01 -0.27 -0.39 -0.04 0.23 12 1 0.07 0.00 -0.06 -0.37 -0.06 0.10 -0.19 -0.02 0.12 13 1 -0.04 -0.08 -0.53 0.02 0.00 -0.20 0.00 0.04 0.33 14 1 -0.04 -0.08 0.53 -0.02 0.00 -0.20 0.00 0.04 -0.33 22 23 24 A B A Frequencies -- 1379.5659 1418.5499 1456.0050 Red. masses -- 1.5663 1.5857 1.6798 Frc consts -- 1.7564 1.8800 2.0981 IR Inten -- 2.7548 1.4599 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.06 0.01 -0.01 0.14 -0.02 -0.01 2 6 0.01 0.00 -0.02 -0.06 0.01 0.01 -0.14 0.02 -0.01 3 6 0.03 0.01 0.03 0.04 -0.02 0.09 0.04 -0.02 0.10 4 6 -0.14 0.02 -0.05 -0.06 0.00 -0.10 0.00 0.00 -0.01 5 6 0.14 -0.02 -0.05 -0.06 0.00 0.10 0.00 0.00 -0.01 6 6 -0.03 -0.01 0.03 0.04 -0.02 -0.09 -0.04 0.02 0.10 7 1 0.08 -0.02 -0.06 0.38 -0.03 -0.22 0.35 -0.02 -0.28 8 1 -0.08 0.02 -0.06 0.38 -0.03 0.22 -0.35 0.02 -0.28 9 1 0.59 0.06 0.26 0.13 0.03 0.12 0.01 0.00 -0.10 10 1 0.10 0.00 0.12 0.36 0.03 0.16 -0.04 0.06 -0.08 11 1 -0.10 0.00 0.12 0.36 0.03 -0.16 0.04 -0.06 -0.08 12 1 -0.59 -0.06 0.26 0.13 0.03 -0.12 -0.01 0.00 -0.10 13 1 -0.02 0.02 0.13 0.06 0.03 0.30 -0.05 -0.06 -0.49 14 1 0.02 -0.02 0.13 0.06 0.03 -0.30 0.05 0.06 -0.49 25 26 27 B A A Frequencies -- 1499.1672 1510.6961 1659.3584 Red. masses -- 1.0805 1.1066 7.0626 Frc consts -- 1.4308 1.4880 11.4577 IR Inten -- 1.7438 2.1631 1.6182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.28 0.00 0.25 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.28 0.00 0.25 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.16 0.03 -0.33 4 6 -0.03 -0.03 0.04 0.03 0.03 -0.05 -0.03 -0.02 0.03 5 6 -0.03 -0.03 -0.04 -0.03 -0.03 -0.05 0.03 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 -0.03 -0.33 7 1 0.03 0.00 -0.01 0.02 -0.01 -0.02 0.17 -0.04 0.04 8 1 0.03 0.00 0.01 -0.02 0.01 -0.02 -0.17 0.04 0.04 9 1 0.24 -0.08 -0.42 -0.22 0.09 0.43 0.02 0.01 0.10 10 1 0.10 0.47 -0.16 -0.10 -0.47 0.15 0.19 -0.08 0.21 11 1 0.10 0.47 0.16 0.10 0.47 0.15 -0.19 0.08 0.21 12 1 0.24 -0.08 0.42 0.22 -0.09 0.43 -0.02 -0.01 0.10 13 1 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.19 0.07 0.24 14 1 0.00 0.00 0.01 0.01 0.01 -0.06 0.19 -0.07 0.24 28 29 30 B A B Frequencies -- 1724.1956 2979.5396 2990.7250 Red. masses -- 5.3613 1.0749 1.0700 Frc consts -- 9.3906 5.6224 5.6387 IR Inten -- 0.5262 14.8440 63.1568 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.16 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 -0.02 0.29 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.04 0.00 -0.05 0.01 -0.01 -0.05 0.02 5 6 0.01 0.00 0.04 0.00 0.05 0.01 -0.01 -0.05 -0.02 6 6 -0.12 -0.02 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.42 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.42 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 -0.07 0.00 0.69 -0.10 0.00 0.68 -0.09 10 1 -0.03 0.11 -0.12 0.03 -0.04 -0.04 0.08 -0.08 -0.13 11 1 -0.03 0.11 0.12 -0.03 0.04 -0.04 0.08 -0.08 0.13 12 1 0.01 -0.01 0.07 0.00 -0.69 -0.10 0.00 0.68 0.09 13 1 -0.15 0.07 0.25 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 -0.15 0.07 -0.25 -0.01 0.00 0.00 -0.01 0.00 0.00 31 32 33 B A B Frequencies -- 3075.5497 3075.8962 3166.3485 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0868 6.0536 6.4013 IR Inten -- 25.3544 42.0321 0.1640 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 -0.02 0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 4 6 0.03 -0.04 -0.04 0.03 -0.03 -0.04 0.00 0.00 0.00 5 6 0.03 -0.04 0.04 -0.03 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.08 0.49 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.08 -0.49 9 1 0.01 0.16 -0.03 0.01 0.04 -0.02 0.00 0.00 0.00 10 1 -0.34 0.28 0.52 -0.35 0.29 0.54 -0.01 0.01 0.02 11 1 -0.34 0.28 -0.52 0.35 -0.29 0.54 -0.01 0.01 -0.02 12 1 0.01 0.16 0.03 -0.01 -0.04 -0.02 0.00 0.00 0.00 13 1 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.04 0.00 14 1 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.04 0.00 34 35 36 A B A Frequencies -- 3173.5188 3187.9906 3197.2725 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4433 6.5655 6.6170 IR Inten -- 7.4664 58.2392 23.4005 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.01 -0.01 -0.04 -0.02 0.01 0.05 2 6 -0.02 0.01 -0.03 0.01 -0.01 0.04 0.02 -0.01 0.05 3 6 0.05 0.00 0.00 0.05 0.00 0.00 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 7 1 0.19 -0.06 0.36 -0.19 0.06 -0.37 -0.27 0.08 -0.50 8 1 -0.19 0.06 0.36 -0.19 0.06 0.37 0.27 -0.08 -0.50 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.02 0.01 0.03 -0.01 0.01 0.02 -0.01 0.01 0.02 11 1 0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.57 -0.06 0.00 -0.56 0.05 0.00 0.41 -0.04 0.00 14 1 -0.57 0.06 0.00 -0.56 0.05 0.00 -0.41 0.04 0.00 ------------------- - 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 -- 357.07138 357.99515 674.99334 X 0.00000 0.99986 -0.01669 Y 0.00000 0.01669 0.99986 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24257 0.24194 0.12832 Rotational constants (GHZ): 5.05429 5.04124 2.67372 Zero-point vibrational energy 322399.2 (Joules/Mol) 77.05526 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.03 433.15 692.02 747.23 823.86 (Kelvin) 970.56 1101.16 1124.45 1235.56 1349.86 1397.26 1399.15 1423.23 1456.92 1515.68 1551.24 1701.41 1728.38 1745.81 1843.04 1970.92 1984.89 2040.97 2094.86 2156.96 2173.55 2387.44 2480.73 4286.89 4302.98 4425.02 4425.52 4555.66 4565.98 4586.80 4600.16 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= 0.095191 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290939 Sum of electronic and thermal Enthalpies= -233.289995 Sum of electronic and thermal Free Energies= -233.323721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 70.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.527 14.004 7.347 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.164076D-43 -43.784954 -100.818582 Total V=0 0.497599D+13 12.696880 29.235646 Vib (Bot) 0.110832D-55 -55.955336 -128.841922 Vib (Bot) 1 0.105890D+01 0.024856 0.057233 Vib (Bot) 2 0.631331D+00 -0.199743 -0.459925 Vib (Bot) 3 0.347429D+00 -0.459134 -1.057194 Vib (Bot) 4 0.310984D+00 -0.507262 -1.168014 Vib (Bot) 5 0.268085D+00 -0.571728 -1.316453 Vib (V=0) 0.336123D+01 0.526498 1.212306 Vib (V=0) 1 0.167101D+01 0.222980 0.513431 Vib (V=0) 2 0.130534D+01 0.115725 0.266467 Vib (V=0) 3 0.110886D+01 0.044876 0.103330 Vib (V=0) 4 0.108882D+01 0.036957 0.085096 Vib (V=0) 5 0.106734D+01 0.028301 0.065165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525754D+05 4.720782 10.870003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051503 0.000014651 0.000034453 2 6 -0.000051503 -0.000014651 0.000034453 3 6 0.000016526 0.000086225 -0.000047233 4 6 -0.000074044 -0.000041647 0.000031871 5 6 0.000074044 0.000041647 0.000031871 6 6 -0.000016526 -0.000086225 -0.000047233 7 1 0.000010016 0.000004438 -0.000011602 8 1 -0.000010016 -0.000004438 -0.000011602 9 1 0.000015652 0.000009140 -0.000011930 10 1 0.000014965 -0.000002123 -0.000012848 11 1 -0.000014965 0.000002123 -0.000012848 12 1 -0.000015652 -0.000009140 -0.000011930 13 1 -0.000003935 0.000024499 0.000017289 14 1 0.000003935 -0.000024499 0.000017289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086225 RMS 0.000033988 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037331 RMS 0.000013079 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 0.01803 Eigenvalues --- 0.02548 0.02636 0.03804 0.04122 0.04526 Eigenvalues --- 0.05232 0.07534 0.08057 0.09382 0.10158 Eigenvalues --- 0.11041 0.11482 0.12465 0.12502 0.18102 Eigenvalues --- 0.18337 0.20186 0.25978 0.27278 0.28425 Eigenvalues --- 0.31769 0.31903 0.32920 0.33639 0.33920 Eigenvalues --- 0.35738 0.35772 0.35868 0.35915 0.56505 Eigenvalues --- 0.57597 Angle between quadratic step and forces= 62.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024404 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.59D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77269 -0.00003 0.00000 -0.00005 -0.00005 2.77264 R2 2.53859 -0.00004 0.00000 -0.00008 -0.00008 2.53851 R3 2.05554 0.00001 0.00000 0.00003 0.00003 2.05557 R4 2.53859 -0.00004 0.00000 -0.00008 -0.00008 2.53851 R5 2.05554 0.00001 0.00000 0.00003 0.00003 2.05557 R6 2.85776 -0.00001 0.00000 0.00004 0.00004 2.85780 R7 2.05573 0.00002 0.00000 0.00008 0.00008 2.05581 R8 2.90943 0.00002 0.00000 0.00011 0.00011 2.90954 R9 2.08565 -0.00002 0.00000 -0.00008 -0.00008 2.08557 R10 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R11 2.85776 -0.00001 0.00000 0.00004 0.00004 2.85780 R12 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R13 2.08565 -0.00002 0.00000 -0.00008 -0.00008 2.08557 R14 2.05573 0.00002 0.00000 0.00008 0.00008 2.05581 A1 2.10696 0.00000 0.00000 -0.00007 -0.00007 2.10689 A2 2.06905 -0.00001 0.00000 -0.00003 -0.00003 2.06903 A3 2.10698 0.00001 0.00000 0.00011 0.00011 2.10709 A4 2.10696 0.00000 0.00000 -0.00007 -0.00007 2.10689 A5 2.06905 -0.00001 0.00000 -0.00003 -0.00003 2.06903 A6 2.10698 0.00001 0.00000 0.00011 0.00011 2.10709 A7 2.10138 0.00002 0.00000 0.00012 0.00012 2.10151 A8 2.10840 0.00001 0.00000 0.00009 0.00009 2.10849 A9 2.07131 -0.00003 0.00000 -0.00020 -0.00020 2.07111 A10 1.95338 -0.00002 0.00000 -0.00021 -0.00021 1.95317 A11 1.89238 0.00000 0.00000 0.00009 0.00009 1.89247 A12 1.93504 0.00000 0.00000 -0.00015 -0.00015 1.93489 A13 1.91173 0.00001 0.00000 0.00001 0.00001 1.91174 A14 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A15 1.84925 0.00001 0.00000 0.00026 0.00026 1.84951 A16 1.95338 -0.00002 0.00000 -0.00021 -0.00021 1.95317 A17 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A18 1.91173 0.00001 0.00000 0.00001 0.00001 1.91174 A19 1.93504 0.00000 0.00000 -0.00015 -0.00015 1.93489 A20 1.89238 0.00000 0.00000 0.00009 0.00009 1.89247 A21 1.84925 0.00001 0.00000 0.00026 0.00026 1.84951 A22 2.10138 0.00002 0.00000 0.00012 0.00012 2.10151 A23 2.10840 0.00001 0.00000 0.00009 0.00009 2.10849 A24 2.07131 -0.00003 0.00000 -0.00020 -0.00020 2.07111 D1 0.24085 0.00000 0.00000 -0.00017 -0.00017 0.24067 D2 -2.92136 0.00000 0.00000 0.00034 0.00034 -2.92102 D3 -2.92136 0.00000 0.00000 0.00034 0.00034 -2.92102 D4 0.19962 0.00001 0.00000 0.00085 0.00085 0.20047 D5 0.03345 0.00001 0.00000 0.00029 0.00029 0.03374 D6 3.10471 0.00000 0.00000 0.00034 0.00034 3.10505 D7 -3.08707 0.00000 0.00000 -0.00024 -0.00024 -3.08731 D8 -0.01582 0.00000 0.00000 -0.00018 -0.00018 -0.01600 D9 0.03345 0.00001 0.00000 0.00029 0.00029 0.03374 D10 3.10471 0.00000 0.00000 0.00034 0.00034 3.10505 D11 -3.08707 0.00000 0.00000 -0.00024 -0.00024 -3.08731 D12 -0.01582 0.00000 0.00000 -0.00018 -0.00018 -0.01600 D13 -0.52440 -0.00001 0.00000 -0.00045 -0.00045 -0.52485 D14 1.58620 -0.00001 0.00000 -0.00051 -0.00051 1.58569 D15 -2.67385 0.00000 0.00000 -0.00023 -0.00023 -2.67408 D16 2.68606 -0.00001 0.00000 -0.00052 -0.00052 2.68553 D17 -1.48654 -0.00001 0.00000 -0.00058 -0.00058 -1.48711 D18 0.53660 0.00000 0.00000 -0.00029 -0.00029 0.53631 D19 0.73605 0.00000 0.00000 0.00042 0.00042 0.73647 D20 2.89462 -0.00001 0.00000 0.00010 0.00010 2.89472 D21 -1.36329 0.00000 0.00000 0.00044 0.00044 -1.36285 D22 -1.36329 0.00000 0.00000 0.00044 0.00044 -1.36285 D23 0.79528 -0.00001 0.00000 0.00011 0.00011 0.79539 D24 2.82055 0.00001 0.00000 0.00045 0.00045 2.82100 D25 2.89462 -0.00001 0.00000 0.00010 0.00010 2.89472 D26 -1.22999 -0.00002 0.00000 -0.00022 -0.00022 -1.23022 D27 0.79528 -0.00001 0.00000 0.00011 0.00011 0.79539 D28 -0.52440 -0.00001 0.00000 -0.00045 -0.00045 -0.52485 D29 2.68606 -0.00001 0.00000 -0.00052 -0.00052 2.68553 D30 -2.67385 0.00000 0.00000 -0.00023 -0.00023 -2.67408 D31 0.53660 0.00000 0.00000 -0.00029 -0.00029 0.53631 D32 1.58620 -0.00001 0.00000 -0.00051 -0.00051 1.58569 D33 -1.48654 -0.00001 0.00000 -0.00058 -0.00058 -1.48711 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.891702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3434 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1037 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7199 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5481 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.7213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7199 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5481 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.7213 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4004 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.8025 -DE/DX = 0.0 ! ! A9 A(4,3,14) 118.6775 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9204 -DE/DX = 0.0 ! ! A11 A(3,4,9) 108.4254 -DE/DX = 0.0 ! ! A12 A(3,4,10) 110.8694 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.5341 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.943 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.954 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9204 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.943 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.5341 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8694 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.4254 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.954 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4004 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.8025 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7996 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -167.3816 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -167.3816 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 11.4373 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9168 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 177.8868 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -176.8763 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.9063 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9168 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 177.8868 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -176.8763 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.9063 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0458 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 90.8824 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -153.2004 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 153.8996 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -85.1722 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 30.745 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1727 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8497 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -78.1108 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -78.1108 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 45.5662 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 161.6057 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 165.8497 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -70.4733 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 45.5662 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0458 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 153.8996 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2004 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 30.745 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 90.8824 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -85.1722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C6H8|PW1413|09-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||PSRWCYCLOHEXAB3LYP||0,1|C,-0.0939434858,0.7275813718,-1.26547 57946|C,0.0939434858,-0.7275813748,-1.2654757929|C,0.0442260219,-1.425 9442086,-0.1189823388|C,-0.2499031395,-0.7281100495,1.1900065243|C,0.2 499031395,0.7281100523,1.1900065226|C,-0.0442260219,1.4259442083,-0.11 89823421|H,0.2549350856,-1.2309387325,-2.2162143762|H,-0.2549350856,1. 2309387274,-2.2162143791|H,-1.3408771499,-0.743830161,1.3562565912|H,0 .1911187631,-1.2748485608,2.0317975042|H,-0.1911187631,1.2748485655,2. 0317975012|H,1.3408771499,0.7438301642,1.3562565895|H,-0.1493104956,2. 5086999098,-0.1212433|H,0.1493104956,-2.5086999101,-0.1212432941||Vers 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 12:04:36 2016.