Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4556. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohe xadiene-optfreq-dft-631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0647 0.00909 0.24939 C 1.41402 -0.01209 -0.18631 C 2.10772 1.1489 -0.27831 C 1.43975 2.46179 0.16487 C -0.05349 2.46414 -0.21611 C -0.7409 1.18336 0.28723 H -0.55993 -0.9029 0.51 H 1.89545 -0.9425 -0.40418 H 3.1169 1.14882 -0.63391 H 1.54158 2.5438 1.22685 H -0.51499 3.32705 0.2167 H -1.74984 1.21488 0.6421 H -0.15445 2.49835 -1.28078 H 1.91397 3.29669 -0.30731 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(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5383 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5411 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 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(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8834 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0688 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0436 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0688 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0436 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.3409 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.3553 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.5385 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.0614 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.2656 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.722 estimate D2E/DX2 ! ! A14 A(5,4,14) 108.6117 estimate D2E/DX2 ! ! A15 A(10,4,14) 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(4,5,13) 109.722 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.2656 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.0614 estimate D2E/DX2 ! ! A21 A(11,5,13) 109.6334 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.3409 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.3553 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 12.8327 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -167.9138 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.9138 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 11.3396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -176.4621 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -174.2995 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 4.2843 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 4.9542 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -176.4621 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -174.2995 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 4.2843 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 82.7473 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -157.4415 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 144.0834 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -95.8362 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 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(3,4,5,13) -67.5379 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -67.5379 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 53.5574 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 173.3829 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 172.6366 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -66.2681 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 53.5574 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 144.0834 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -157.4415 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 23.975 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 82.7473 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -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 -0.064699 0.009093 0.249392 2 6 0 1.414022 -0.012093 -0.186309 3 6 0 2.107720 1.148896 -0.278305 4 6 0 1.439752 2.461789 0.164870 5 6 0 -0.053492 2.464143 -0.216105 6 6 0 -0.740897 1.183359 0.287227 7 1 0 -0.559931 -0.902899 0.509997 8 1 0 1.895448 -0.942502 -0.404182 9 1 0 3.116899 1.148819 -0.633913 10 1 0 1.541580 2.543805 1.226852 11 1 0 -0.514988 3.327045 0.216701 12 1 0 -1.749840 1.214884 0.642105 13 1 0 -0.154450 2.498354 -1.280782 14 1 0 1.913970 3.296689 -0.307314 --------------------------------------------------------------------- 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 1.070000 2.274833 3.456536 3.929245 3.481476 8 H 2.274833 1.070000 2.105908 3.481476 3.929245 9 H 3.493103 2.108994 1.070000 2.274812 3.457748 10 H 3.155997 2.923338 2.128798 1.070000 2.152377 11 H 3.348527 3.877285 3.444991 2.138308 1.070000 12 H 2.108994 3.493103 3.966394 3.457748 2.274812 13 H 2.923338 3.155997 2.818405 2.152377 1.070000 14 H 3.877285 3.348527 2.156710 1.070000 2.138308 6 7 8 9 10 6 C 0.000000 7 H 2.105908 0.000000 8 H 3.456536 2.620339 0.000000 9 H 3.966394 4.363159 2.432764 0.000000 10 H 2.818405 4.099999 3.865207 2.808925 0.000000 11 H 2.156710 4.240338 4.942138 4.319585 2.421434 12 H 1.070000 2.432764 4.363159 5.031674 3.597417 13 H 2.128798 3.865207 4.099999 3.597417 3.027674 14 H 3.444991 4.942138 4.240338 2.483355 1.749050 11 12 13 14 11 H 0.000000 12 H 2.483355 0.000000 13 H 1.749050 2.808925 0.000000 14 H 2.485025 4.319585 2.421434 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 -0.147156 -0.756683 1.268134 2 6 0 0.147156 0.756683 1.268134 3 6 0 0.147156 1.444733 0.100159 4 6 0 -0.260148 0.725296 -1.197064 5 6 0 0.260148 -0.725296 -1.197064 6 6 0 -0.147156 -1.444733 0.100159 7 1 0 -0.339301 -1.265472 2.189608 8 1 0 0.339301 1.265472 2.189608 9 1 0 0.405672 2.482915 0.084431 10 1 0 -1.328568 0.725679 -1.255195 11 1 0 -0.146287 -1.233871 -2.046218 12 1 0 -0.405672 -2.482915 0.084431 13 1 0 1.328568 -0.725679 -1.255195 14 1 0 0.146287 1.233871 -2.046218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005129 4.9030839 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 217.1701755572 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) = -233.410064634 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.55740 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59217 0.61215 0.63263 0.63327 Alpha virt. eigenvalues -- 0.64274 0.66279 0.72868 0.73252 0.76590 Alpha virt. eigenvalues -- 0.82451 0.85375 0.86770 0.88288 0.89691 Alpha virt. eigenvalues -- 0.92233 0.93205 0.94313 0.96096 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 2.04818 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 4.854493 0.419297 -0.029822 -0.023937 -0.038244 0.657544 2 C 0.419297 4.854493 0.657544 -0.038244 -0.023937 -0.029822 3 C -0.029822 0.657544 4.945498 0.371287 -0.029726 -0.036478 4 C -0.023937 -0.038244 0.371287 5.011135 0.385133 -0.029726 5 C -0.038244 -0.023937 -0.029726 0.385133 5.011135 0.371287 6 C 0.657544 -0.029822 -0.036478 -0.029726 0.371287 4.945498 7 H 0.361648 -0.043633 0.004691 -0.000029 0.006188 -0.050634 8 H -0.043633 0.361648 -0.050634 0.006188 -0.000029 0.004691 9 H 0.004428 -0.037836 0.362918 -0.048630 0.003385 0.000302 10 H 0.003633 -0.007972 -0.039709 0.366788 -0.037954 0.001915 11 H 0.003814 0.000769 0.004357 -0.036106 0.365551 -0.029935 12 H -0.037836 0.004428 0.000302 0.003385 -0.048630 0.362918 13 H -0.007972 0.003633 0.001915 -0.037954 0.366788 -0.039709 14 H 0.000769 0.003814 -0.029935 0.365551 -0.036106 0.004357 7 8 9 10 11 12 1 C 0.361648 -0.043633 0.004428 0.003633 0.003814 -0.037836 2 C -0.043633 0.361648 -0.037836 -0.007972 0.000769 0.004428 3 C 0.004691 -0.050634 0.362918 -0.039709 0.004357 0.000302 4 C -0.000029 0.006188 -0.048630 0.366788 -0.036106 0.003385 5 C 0.006188 -0.000029 0.003385 -0.037954 0.365551 -0.048630 6 C -0.050634 0.004691 0.000302 0.001915 -0.029935 0.362918 7 H 0.607899 -0.003167 -0.000141 -0.000009 -0.000158 -0.007606 8 H -0.003167 0.607899 -0.007606 -0.000160 0.000009 -0.000141 9 H -0.000141 -0.007606 0.595520 0.002926 -0.000157 0.000014 10 H -0.000009 -0.000160 0.002926 0.585732 -0.005168 0.000203 11 H -0.000158 0.000009 -0.000157 -0.005168 0.597797 -0.004268 12 H -0.007606 -0.000141 0.000014 0.000203 -0.004268 0.595520 13 H -0.000160 -0.000009 0.000203 0.006808 -0.034608 0.002926 14 H 0.000009 -0.000158 -0.004268 -0.034608 -0.001508 -0.000157 13 14 1 C -0.007972 0.000769 2 C 0.003633 0.003814 3 C 0.001915 -0.029935 4 C -0.037954 0.365551 5 C 0.366788 -0.036106 6 C -0.039709 0.004357 7 H -0.000160 0.000009 8 H -0.000009 -0.000158 9 H 0.000203 -0.004268 10 H 0.006808 -0.034608 11 H -0.034608 -0.001508 12 H 0.002926 -0.000157 13 H 0.585732 -0.005168 14 H -0.005168 0.597797 Mulliken charges: 1 1 C -0.124183 2 C -0.124183 3 C -0.132208 4 C -0.294841 5 C -0.294841 6 C -0.132208 7 H 0.125102 8 H 0.125102 9 H 0.128941 10 H 0.157576 11 H 0.139613 12 H 0.128941 13 H 0.157576 14 H 0.139613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000919 2 C 0.000919 3 C -0.003267 4 C 0.002348 5 C 0.002348 6 C -0.003267 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= -38.3027 YY= -34.4678 ZZ= -34.2447 XY= 0.9476 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6310 YY= 1.2039 ZZ= 1.4271 XY= 0.9476 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= -2.7410 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0035 XYZ= 0.8583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8526 YYYY= -299.2170 ZZZZ= -302.7673 XXXY= -9.3183 XXXZ= 0.0000 YYYX= 1.1661 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.8335 XXZZ= -65.3366 YYZZ= -101.6938 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0829 N-N= 2.171701755572D+02 E-N=-9.741294314309D+02 KE= 2.310561013874D+02 Symmetry A KE= 1.180432622990D+02 Symmetry B KE= 1.130128390884D+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 0.031690458 0.023270635 -0.009547158 2 6 -0.031335024 0.024160277 0.008447075 3 6 -0.028478423 -0.005729041 0.009179116 4 6 -0.007120867 -0.026396157 -0.025791887 5 6 0.006733652 -0.025275781 0.026990333 6 6 0.028386225 -0.006574340 -0.008893759 7 1 -0.001775445 -0.011922435 0.004580533 8 1 0.001595073 -0.012147221 -0.004022277 9 1 0.013015139 0.001104708 -0.000482735 10 1 0.002991894 0.004665887 0.019990665 11 1 -0.009699869 0.015037331 0.003606182 12 1 -0.012996964 0.001320724 0.000426481 13 1 -0.002928615 0.003778410 -0.020186516 14 1 0.009922765 0.014707005 -0.004296053 ------------------------------------------------------------------- Cartesian Forces: Max 0.031690458 RMS 0.015550879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037091409 RMS 0.007851084 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=-1.44668670D-02 EMin= 4.85562856D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03297427 RMS(Int)= 0.00078787 Iteration 2 RMS(Cart)= 0.00070820 RMS(Int)= 0.00014766 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014766 ClnCor: largest displacement from symmetrization is 3.91D-09 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 -0.12989 -0.12989 2.78354 R2 2.56166 -0.01360 0.00000 -0.02607 -0.02609 2.53557 R3 2.02201 0.01210 0.00000 0.03128 0.03128 2.05329 R4 2.56166 -0.01360 0.00000 -0.02607 -0.02609 2.53557 R5 2.02201 0.01210 0.00000 0.03128 0.03128 2.05329 R6 2.90691 -0.01143 0.00000 -0.03520 -0.03522 2.87168 R7 2.02201 0.01244 0.00000 0.03215 0.03215 2.05416 R8 2.91222 -0.00372 0.00000 -0.00768 -0.00758 2.90464 R9 2.02201 0.02048 0.00000 0.05296 0.05296 2.07497 R10 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R11 2.90691 -0.01143 0.00000 -0.03520 -0.03522 2.87168 R12 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R13 2.02201 0.02048 0.00000 0.05296 0.05296 2.07497 R14 2.02201 0.01244 0.00000 0.03215 0.03215 2.05416 A1 2.09236 0.00264 0.00000 0.00576 0.00540 2.09776 A2 2.09560 -0.00511 0.00000 -0.02475 -0.02466 2.07094 A3 2.09516 0.00246 0.00000 0.01876 0.01885 2.11401 A4 2.09236 0.00264 0.00000 0.00576 0.00540 2.09776 A5 2.09560 -0.00511 0.00000 -0.02475 -0.02466 2.07094 A6 2.09516 0.00246 0.00000 0.01876 0.01885 2.11401 A7 2.08198 0.00178 0.00000 0.01350 0.01316 2.09514 A8 2.10034 0.00072 0.00000 0.00240 0.00253 2.10287 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 -0.00879 -0.00867 1.90634 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 -0.00879 -0.00867 1.90634 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 2.09514 A23 2.10034 0.00072 0.00000 0.00240 0.00253 2.10287 A24 2.10060 -0.00253 0.00000 -0.01615 -0.01601 2.08459 D1 0.22397 0.00330 0.00000 0.06296 0.06253 0.28650 D2 -2.93065 0.00204 0.00000 0.04286 0.04271 -2.88794 D3 -2.93065 0.00204 0.00000 0.04286 0.04271 -2.88794 D4 0.19791 0.00079 0.00000 0.02276 0.02289 0.22080 D5 0.08647 -0.00133 0.00000 -0.05242 -0.05264 0.03383 D6 -3.07984 -0.00271 0.00000 -0.06460 -0.06485 3.13849 D7 -3.04210 -0.00002 0.00000 -0.03200 -0.03199 -3.07409 D8 0.07477 -0.00140 0.00000 -0.04418 -0.04420 0.03057 D9 0.08647 -0.00133 0.00000 -0.05242 -0.05264 0.03383 D10 -3.07984 -0.00271 0.00000 -0.06460 -0.06485 3.13849 D11 -3.04210 -0.00002 0.00000 -0.03200 -0.03199 -3.07409 D12 0.07477 -0.00140 0.00000 -0.04418 -0.04420 0.03057 D13 -0.65159 0.00088 0.00000 0.04389 0.04390 -0.60769 D14 1.44421 -0.00050 0.00000 0.02981 0.02980 1.47402 D15 -2.74787 -0.00207 0.00000 0.00289 0.00289 -2.74498 D16 2.51473 0.00221 0.00000 0.05580 0.05572 2.57045 D17 -1.67266 0.00083 0.00000 0.04172 0.04163 -1.63103 D18 0.41844 -0.00074 0.00000 0.01481 0.01471 0.43316 D19 0.89957 -0.00375 0.00000 -0.04795 -0.04814 0.85142 D20 3.01308 -0.00134 0.00000 -0.01691 -0.01695 2.99613 D21 -1.17876 -0.00228 0.00000 -0.03897 -0.03910 -1.21785 D22 -1.17876 -0.00228 0.00000 -0.03897 -0.03910 -1.21785 D23 0.93475 0.00013 0.00000 -0.00792 -0.00790 0.92685 D24 3.02610 -0.00081 0.00000 -0.02998 -0.03005 2.99605 D25 3.01308 -0.00134 0.00000 -0.01691 -0.01695 2.99613 D26 -1.15660 0.00106 0.00000 0.01413 0.01425 -1.14235 D27 0.93475 0.00013 0.00000 -0.00792 -0.00790 0.92685 D28 -0.65159 0.00088 0.00000 0.04389 0.04390 -0.60769 D29 2.51473 0.00221 0.00000 0.05580 0.05572 2.57045 D30 -2.74787 -0.00207 0.00000 0.00289 0.00289 -2.74498 D31 0.41844 -0.00074 0.00000 0.01481 0.01471 0.43316 D32 1.44421 -0.00050 0.00000 0.02981 0.02980 1.47402 D33 -1.67266 0.00083 0.00000 0.04172 0.04163 -1.63103 Item Value Threshold Converged? Maximum Force 0.037091 0.000450 NO RMS Force 0.007851 0.000300 NO Maximum Displacement 0.117949 0.001800 NO RMS Displacement 0.033175 0.001200 NO Predicted change in Energy=-7.903366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026520 0.023346 0.255939 2 6 0 1.376059 0.002411 -0.193522 3 6 0 2.077751 1.143616 -0.268415 4 6 0 1.440699 2.457450 0.152631 5 6 0 -0.054500 2.460391 -0.203678 6 6 0 -0.711014 1.177178 0.277602 7 1 0 -0.497692 -0.914550 0.536917 8 1 0 1.833032 -0.954455 -0.430554 9 1 0 3.113951 1.133330 -0.596723 10 1 0 1.553389 2.557235 1.240290 11 1 0 -0.545490 3.337908 0.228076 12 1 0 -1.747137 1.197645 0.605674 13 1 0 -0.166060 2.511322 -1.294833 14 1 0 1.944628 3.306555 -0.319170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472984 0.000000 3 C 2.440883 1.341764 0.000000 4 C 2.843988 2.480165 1.519630 0.000000 5 C 2.480165 2.843988 2.506907 1.537069 0.000000 6 C 1.341764 2.440883 2.841914 2.506907 1.519630 7 H 1.086554 2.210272 3.393746 3.908378 3.483551 8 H 2.210272 1.086554 2.118508 3.483551 3.908378 9 H 3.438263 2.112301 1.087015 2.261548 3.457550 10 H 3.144145 2.935027 2.132947 1.098025 2.163268 11 H 3.355059 3.872420 3.455838 2.173900 1.094312 12 H 2.112301 3.438263 3.923866 3.457550 2.261548 13 H 2.935027 3.144145 2.821142 2.163268 1.098025 14 H 3.872420 3.355059 2.167626 1.094312 2.173900 6 7 8 9 10 6 C 0.000000 7 H 2.118508 0.000000 8 H 3.393746 2.523859 0.000000 9 H 3.923866 4.303825 2.455037 0.000000 10 H 2.821142 4.093281 3.898959 2.799549 0.000000 11 H 2.167626 4.263926 4.951316 4.351088 2.457502 12 H 1.087015 2.455037 4.303825 5.008001 3.625561 13 H 2.132947 3.898959 4.093281 3.625561 3.063569 14 H 3.455838 4.951316 4.263926 2.483397 1.773827 11 12 13 14 11 H 0.000000 12 H 2.483397 0.000000 13 H 1.773827 2.799549 0.000000 14 H 2.549735 4.351088 2.457502 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 -0.722402 0.143376 1.254797 2 6 0 0.722402 -0.143376 1.254797 3 6 0 1.416509 -0.112339 0.106938 4 6 0 0.722402 0.262262 -1.191971 5 6 0 -0.722402 -0.262262 -1.191971 6 6 0 -1.416509 0.112339 0.106938 7 1 0 -1.213039 0.347853 2.202459 8 1 0 1.213039 -0.347853 2.202459 9 1 0 2.483424 -0.320351 0.101846 10 1 0 0.709391 1.357619 -1.267351 11 1 0 -1.268225 0.129973 -2.055538 12 1 0 -2.483424 0.320351 0.101846 13 1 0 -0.709391 -1.357619 -1.267351 14 1 0 1.268225 -0.129973 -2.055538 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0788843 5.0421002 2.7083403 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 218.9417858854 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713075 0.000000 0.000000 0.701088 Ang= 89.03 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) = -233.418153632 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.005075602 -0.000928377 -0.002235573 2 6 -0.005088161 -0.000747611 0.002274444 3 6 0.000750628 0.002707107 -0.000938740 4 6 -0.000964927 -0.005846465 -0.006531140 5 6 0.000879516 -0.005551197 0.006795490 6 6 -0.000709669 0.002758655 0.000811970 7 1 -0.000281625 -0.000420677 0.001141656 8 1 0.000274895 -0.000477322 -0.001120829 9 1 0.001118596 0.000681061 0.001470718 10 1 0.001205218 0.002693645 0.002552675 11 1 -0.000873400 0.000938004 -0.001086841 12 1 -0.001108780 0.000628826 -0.001501098 13 1 -0.001165623 0.002590158 -0.002675224 14 1 0.000887730 0.000974193 0.001042491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795490 RMS 0.002597147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002896596 RMS 0.001020221 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 9.1110D-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 --- 0.05949 0.08687 0.08848 0.08965 0.11683 Eigenvalues --- 0.15887 0.15987 0.15994 0.16118 0.20093 Eigenvalues --- 0.20493 0.22000 0.26947 0.27516 0.27803 Eigenvalues --- 0.28013 0.35886 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37545 0.50872 Eigenvalues --- 0.54052 RFO step: Lambda=-8.59437844D-04 EMin= 4.72711824D-03 Quartic linear search produced a step of 0.10864. Iteration 1 RMS(Cart)= 0.03380202 RMS(Int)= 0.00072257 Iteration 2 RMS(Cart)= 0.00079676 RMS(Int)= 0.00015262 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015262 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 -0.00266 -0.01411 0.00107 -0.01291 2.77062 R2 2.53557 0.00227 -0.00283 0.00672 0.00395 2.53951 R3 2.05329 0.00078 0.00340 -0.00052 0.00288 2.05617 R4 2.53557 0.00227 -0.00283 0.00672 0.00395 2.53951 R5 2.05329 0.00078 0.00340 -0.00052 0.00288 2.05617 R6 2.87168 -0.00226 -0.00383 -0.00539 -0.00929 2.86240 R7 2.05416 0.00062 0.00349 -0.00108 0.00241 2.05657 R8 2.90464 0.00026 -0.00082 0.00299 0.00209 2.90674 R9 2.07497 0.00290 0.00575 0.00380 0.00955 2.08452 R10 2.06795 0.00072 0.00499 -0.00204 0.00296 2.07091 R11 2.87168 -0.00226 -0.00383 -0.00539 -0.00929 2.86240 R12 2.06795 0.00072 0.00499 -0.00204 0.00296 2.07091 R13 2.07497 0.00290 0.00575 0.00380 0.00955 2.08452 R14 2.05416 0.00062 0.00349 -0.00108 0.00241 2.05657 A1 2.09776 0.00042 0.00059 0.00669 0.00707 2.10483 A2 2.07094 0.00005 -0.00268 0.00078 -0.00186 2.06907 A3 2.11401 -0.00046 0.00205 -0.00693 -0.00485 2.10916 A4 2.09776 0.00042 0.00059 0.00669 0.00707 2.10483 A5 2.07094 0.00005 -0.00268 0.00078 -0.00186 2.06907 A6 2.11401 -0.00046 0.00205 -0.00693 -0.00485 2.10916 A7 2.09514 -0.00090 0.00143 -0.00018 0.00076 2.09590 A8 2.10287 0.00140 0.00027 0.00515 0.00545 2.10833 A9 2.08459 -0.00051 -0.00174 -0.00591 -0.00760 2.07699 A10 1.92327 0.00077 -0.00065 0.01878 0.01750 1.94077 A11 1.88599 0.00038 0.00000 0.00592 0.00592 1.89191 A12 1.93729 -0.00025 0.00139 -0.00183 -0.00033 1.93695 A13 1.90634 -0.00040 -0.00094 -0.00033 -0.00125 1.90509 A14 1.92466 0.00059 0.00315 -0.00071 0.00249 1.92715 A15 1.88525 -0.00115 -0.00307 -0.02254 -0.02566 1.85959 A16 1.92327 0.00077 -0.00065 0.01878 0.01750 1.94077 A17 1.92466 0.00059 0.00315 -0.00071 0.00249 1.92715 A18 1.90634 -0.00040 -0.00094 -0.00033 -0.00125 1.90509 A19 1.93729 -0.00025 0.00139 -0.00183 -0.00033 1.93695 A20 1.88599 0.00038 0.00000 0.00592 0.00592 1.89191 A21 1.88525 -0.00115 -0.00307 -0.02254 -0.02566 1.85959 A22 2.09514 -0.00090 0.00143 -0.00018 0.00076 2.09590 A23 2.10287 0.00140 0.00027 0.00515 0.00545 2.10833 A24 2.08459 -0.00051 -0.00174 -0.00591 -0.00760 2.07699 D1 0.28650 -0.00020 0.00679 -0.03554 -0.02888 0.25763 D2 -2.88794 0.00012 0.00464 -0.01711 -0.01254 -2.90048 D3 -2.88794 0.00012 0.00464 -0.01711 -0.01254 -2.90048 D4 0.22080 0.00043 0.00249 0.00133 0.00380 0.22461 D5 0.03383 -0.00007 -0.00572 0.00895 0.00322 0.03705 D6 3.13849 -0.00038 -0.00705 -0.02081 -0.02798 3.11051 D7 -3.07409 -0.00041 -0.00348 -0.01010 -0.01356 -3.08765 D8 0.03057 -0.00071 -0.00480 -0.03986 -0.04476 -0.01419 D9 0.03383 -0.00007 -0.00572 0.00895 0.00322 0.03705 D10 3.13849 -0.00038 -0.00705 -0.02081 -0.02798 3.11051 D11 -3.07409 -0.00041 -0.00348 -0.01010 -0.01356 -3.08765 D12 0.03057 -0.00071 -0.00480 -0.03986 -0.04476 -0.01419 D13 -0.60769 0.00065 0.00477 0.03819 0.04300 -0.56469 D14 1.47402 0.00085 0.00324 0.05227 0.05554 1.52956 D15 -2.74498 -0.00046 0.00031 0.02740 0.02779 -2.71719 D16 2.57045 0.00091 0.00605 0.06741 0.07337 2.64382 D17 -1.63103 0.00111 0.00452 0.08148 0.08592 -1.54511 D18 0.43316 -0.00020 0.00160 0.05662 0.05816 0.49132 D19 0.85142 -0.00016 -0.00523 -0.05459 -0.06001 0.79141 D20 2.99613 0.00045 -0.00184 -0.04466 -0.04661 2.94952 D21 -1.21785 -0.00085 -0.00425 -0.07284 -0.07715 -1.29500 D22 -1.21785 -0.00085 -0.00425 -0.07284 -0.07715 -1.29500 D23 0.92685 -0.00024 -0.00086 -0.06291 -0.06375 0.86311 D24 2.99605 -0.00153 -0.00326 -0.09109 -0.09428 2.90177 D25 2.99613 0.00045 -0.00184 -0.04466 -0.04661 2.94952 D26 -1.14235 0.00105 0.00155 -0.03473 -0.03321 -1.17556 D27 0.92685 -0.00024 -0.00086 -0.06291 -0.06375 0.86311 D28 -0.60769 0.00065 0.00477 0.03819 0.04300 -0.56469 D29 2.57045 0.00091 0.00605 0.06741 0.07337 2.64382 D30 -2.74498 -0.00046 0.00031 0.02740 0.02779 -2.71719 D31 0.43316 -0.00020 0.00160 0.05662 0.05816 0.49132 D32 1.47402 0.00085 0.00324 0.05227 0.05554 1.52956 D33 -1.63103 0.00111 0.00452 0.08148 0.08592 -1.54511 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.100241 0.001800 NO RMS Displacement 0.033706 0.001200 NO Predicted change in Energy=-5.894057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026813 0.016996 0.243816 2 6 0 1.376261 -0.003374 -0.181118 3 6 0 2.082558 1.136910 -0.263797 4 6 0 1.446484 2.454270 0.129057 5 6 0 -0.060324 2.458394 -0.179984 6 6 0 -0.715922 1.170338 0.273298 7 1 0 -0.500495 -0.923110 0.519034 8 1 0 1.835712 -0.962217 -0.412293 9 1 0 3.132158 1.122655 -0.551044 10 1 0 1.594233 2.602968 1.212035 11 1 0 -0.542781 3.327625 0.281122 12 1 0 -1.765518 1.185138 0.560532 13 1 0 -0.206205 2.558923 -1.268742 14 1 0 1.941746 3.293866 -0.371682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466152 0.000000 3 C 2.441582 1.343852 0.000000 4 C 2.850277 2.478135 1.514715 0.000000 5 C 2.478135 2.850277 2.518985 1.538178 0.000000 6 C 1.343852 2.441582 2.849750 2.518985 1.514715 7 H 1.088080 2.204164 3.395389 3.917844 3.480940 8 H 2.204164 1.088080 2.118801 3.480940 3.917844 9 H 3.439969 2.118481 1.088290 2.253272 3.480492 10 H 3.201951 2.963344 2.136789 1.103079 2.167066 11 H 3.350803 3.871943 3.462451 2.177853 1.095876 12 H 2.118481 3.439969 3.935675 3.480492 2.253272 13 H 2.963344 3.201951 2.875843 2.167066 1.103079 14 H 3.871943 3.350803 2.164238 1.095876 2.177853 6 7 8 9 10 6 C 0.000000 7 H 2.118801 0.000000 8 H 3.395389 2.515305 0.000000 9 H 3.935675 4.304229 2.459007 0.000000 10 H 2.875843 4.159490 3.925213 2.768571 0.000000 11 H 2.164238 4.257597 4.953867 4.365726 2.441014 12 H 1.088290 2.459007 4.304229 5.022623 3.704406 13 H 2.136789 3.925213 4.159490 3.704406 3.065578 14 H 3.462451 4.953867 4.257597 2.482621 1.762460 11 12 13 14 11 H 0.000000 12 H 2.482621 0.000000 13 H 1.762460 2.768571 0.000000 14 H 2.569079 4.365726 2.441014 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 -0.724408 0.112399 1.257359 2 6 0 0.724408 -0.112399 1.257359 3 6 0 1.423133 -0.070444 0.110205 4 6 0 0.724408 0.258324 -1.192890 5 6 0 -0.724408 -0.258324 -1.192890 6 6 0 -1.423133 0.070444 0.110205 7 1 0 -1.221844 0.297974 2.207115 8 1 0 1.221844 -0.297974 2.207115 9 1 0 2.502661 -0.208263 0.109932 10 1 0 0.717821 1.354317 -1.317540 11 1 0 -1.275789 0.149682 -2.047557 12 1 0 -2.502661 0.208263 0.109932 13 1 0 -0.717821 -1.354317 -1.317540 14 1 0 1.275789 -0.149682 -2.047557 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0648423 5.0458549 2.6899853 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 218.7398789144 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000000 0.000000 -0.012775 Ang= -1.46 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) = -233.418803053 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000412324 -0.000021997 0.000608419 2 6 0.000411737 -0.000056352 -0.000606602 3 6 0.000124274 0.000297383 0.000371918 4 6 -0.000303860 -0.001553897 -0.000472057 5 6 0.000280714 -0.001534719 0.000543692 6 6 -0.000119934 0.000281650 -0.000385348 7 1 -0.000069293 0.000227387 -0.000068835 8 1 0.000072715 0.000229270 0.000058243 9 1 -0.000263125 0.000193748 0.000346504 10 1 0.000697751 0.000677332 0.000186336 11 1 0.000230806 0.000201319 -0.000053587 12 1 0.000265877 0.000173513 -0.000355022 13 1 -0.000687592 0.000678340 -0.000217778 14 1 -0.000227746 0.000207022 0.000044116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553897 RMS 0.000481948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791468 RMS 0.000255242 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= -6.49D-04 DEPred=-5.89D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 8.4853D-01 9.0871D-01 Trust test= 1.10D+00 RLast= 3.03D-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 0.03721 0.04044 0.05414 Eigenvalues --- 0.05505 0.08937 0.09041 0.09431 0.11860 Eigenvalues --- 0.15712 0.15958 0.15999 0.16109 0.20284 Eigenvalues --- 0.20727 0.21999 0.26909 0.27429 0.27826 Eigenvalues --- 0.28821 0.36066 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37296 0.37856 0.50950 Eigenvalues --- 0.54135 RFO step: Lambda=-1.01256931D-04 EMin= 3.76196930D-03 Quartic linear search produced a step of 0.31863. Iteration 1 RMS(Cart)= 0.02301814 RMS(Int)= 0.00031918 Iteration 2 RMS(Cart)= 0.00033947 RMS(Int)= 0.00010330 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010330 ClnCor: largest displacement from symmetrization is 9.51D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77062 0.00065 -0.00411 0.00460 0.00059 2.77122 R2 2.53951 -0.00010 0.00126 -0.00166 -0.00035 2.53916 R3 2.05617 -0.00018 0.00092 -0.00113 -0.00021 2.05596 R4 2.53951 -0.00010 0.00126 -0.00166 -0.00035 2.53916 R5 2.05617 -0.00018 0.00092 -0.00113 -0.00021 2.05596 R6 2.86240 -0.00079 -0.00296 -0.00135 -0.00437 2.85803 R7 2.05657 -0.00035 0.00077 -0.00158 -0.00081 2.05576 R8 2.90674 -0.00009 0.00067 0.00016 0.00075 2.90748 R9 2.08452 0.00037 0.00304 -0.00071 0.00233 2.08685 R10 2.07091 0.00004 0.00094 -0.00028 0.00066 2.07157 R11 2.86240 -0.00079 -0.00296 -0.00135 -0.00437 2.85803 R12 2.07091 0.00004 0.00094 -0.00028 0.00066 2.07157 R13 2.08452 0.00037 0.00304 -0.00071 0.00233 2.08685 R14 2.05657 -0.00035 0.00077 -0.00158 -0.00081 2.05576 A1 2.10483 -0.00013 0.00225 -0.00039 0.00175 2.10658 A2 2.06907 0.00023 -0.00059 0.00091 0.00034 2.06941 A3 2.10916 -0.00010 -0.00154 -0.00069 -0.00220 2.10696 A4 2.10483 -0.00013 0.00225 -0.00039 0.00175 2.10658 A5 2.06907 0.00023 -0.00059 0.00091 0.00034 2.06941 A6 2.10916 -0.00010 -0.00154 -0.00069 -0.00220 2.10696 A7 2.09590 0.00000 0.00024 0.00301 0.00296 2.09886 A8 2.10833 0.00024 0.00174 -0.00100 0.00082 2.10914 A9 2.07699 -0.00024 -0.00242 -0.00163 -0.00397 2.07301 A10 1.94077 0.00017 0.00557 0.00465 0.00978 1.95055 A11 1.89191 -0.00008 0.00189 -0.00053 0.00131 1.89323 A12 1.93695 0.00012 -0.00011 -0.00089 -0.00083 1.93612 A13 1.90509 0.00029 -0.00040 0.00615 0.00576 1.91085 A14 1.92715 -0.00025 0.00079 -0.00779 -0.00692 1.92023 A15 1.85959 -0.00027 -0.00818 -0.00156 -0.00978 1.84981 A16 1.94077 0.00017 0.00557 0.00465 0.00978 1.95055 A17 1.92715 -0.00025 0.00079 -0.00779 -0.00692 1.92023 A18 1.90509 0.00029 -0.00040 0.00615 0.00576 1.91085 A19 1.93695 0.00012 -0.00011 -0.00089 -0.00083 1.93612 A20 1.89191 -0.00008 0.00189 -0.00053 0.00131 1.89323 A21 1.85959 -0.00027 -0.00818 -0.00156 -0.00978 1.84981 A22 2.09590 0.00000 0.00024 0.00301 0.00296 2.09886 A23 2.10833 0.00024 0.00174 -0.00100 0.00082 2.10914 A24 2.07699 -0.00024 -0.00242 -0.00163 -0.00397 2.07301 D1 0.25763 -0.00002 -0.00920 0.00167 -0.00756 0.25006 D2 -2.90048 -0.00002 -0.00400 -0.01025 -0.01427 -2.91475 D3 -2.90048 -0.00002 -0.00400 -0.01025 -0.01427 -2.91475 D4 0.22461 -0.00002 0.00121 -0.02216 -0.02098 0.20363 D5 0.03705 -0.00001 0.00103 -0.00697 -0.00594 0.03111 D6 3.11051 0.00007 -0.00892 -0.00046 -0.00942 3.10109 D7 -3.08765 -0.00001 -0.00432 0.00520 0.00088 -3.08676 D8 -0.01419 0.00007 -0.01426 0.01172 -0.00259 -0.01678 D9 0.03705 -0.00001 0.00103 -0.00697 -0.00594 0.03111 D10 3.11051 0.00007 -0.00892 -0.00046 -0.00942 3.10109 D11 -3.08765 -0.00001 -0.00432 0.00520 0.00088 -3.08676 D12 -0.01419 0.00007 -0.01426 0.01172 -0.00259 -0.01678 D13 -0.56469 0.00011 0.01370 0.01643 0.03014 -0.53455 D14 1.52956 0.00053 0.01770 0.02650 0.04418 1.57374 D15 -2.71719 0.00022 0.00885 0.02379 0.03267 -2.68453 D16 2.64382 0.00001 0.02338 0.01001 0.03336 2.67718 D17 -1.54511 0.00043 0.02738 0.02008 0.04740 -1.49771 D18 0.49132 0.00013 0.01853 0.01737 0.03589 0.52720 D19 0.79141 0.00001 -0.01912 -0.02003 -0.03923 0.75219 D20 2.94952 0.00011 -0.01485 -0.02345 -0.03837 2.91115 D21 -1.29500 -0.00019 -0.02458 -0.02620 -0.05081 -1.34581 D22 -1.29500 -0.00019 -0.02458 -0.02620 -0.05081 -1.34581 D23 0.86311 -0.00008 -0.02031 -0.02962 -0.04995 0.81315 D24 2.90177 -0.00039 -0.03004 -0.03237 -0.06239 2.83938 D25 2.94952 0.00011 -0.01485 -0.02345 -0.03837 2.91115 D26 -1.17556 0.00022 -0.01058 -0.02687 -0.03751 -1.21307 D27 0.86311 -0.00008 -0.02031 -0.02962 -0.04995 0.81315 D28 -0.56469 0.00011 0.01370 0.01643 0.03014 -0.53455 D29 2.64382 0.00001 0.02338 0.01001 0.03336 2.67718 D30 -2.71719 0.00022 0.00885 0.02379 0.03267 -2.68453 D31 0.49132 0.00013 0.01853 0.01737 0.03589 0.52720 D32 1.52956 0.00053 0.01770 0.02650 0.04418 1.57374 D33 -1.54511 0.00043 0.02738 0.02008 0.04740 -1.49771 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.073272 0.001800 NO RMS Displacement 0.023007 0.001200 NO Predicted change in Energy=-9.043518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028901 0.012979 0.237552 2 6 0 1.378291 -0.007127 -0.174673 3 6 0 2.085649 1.132390 -0.255844 4 6 0 1.449062 2.452672 0.116954 5 6 0 -0.062921 2.457397 -0.167821 6 6 0 -0.719083 1.165501 0.265562 7 1 0 -0.507945 -0.928204 0.499015 8 1 0 1.843093 -0.966489 -0.392056 9 1 0 3.139560 1.116689 -0.525042 10 1 0 1.621836 2.633088 1.192641 11 1 0 -0.534002 3.318748 0.319896 12 1 0 -1.773017 1.178085 0.534833 13 1 0 -0.233347 2.590319 -1.250776 14 1 0 1.932822 3.283333 -0.410006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466466 0.000000 3 C 2.442917 1.343668 0.000000 4 C 2.854998 2.478036 1.512404 0.000000 5 C 2.478036 2.854998 2.525816 1.538574 0.000000 6 C 1.343668 2.442917 2.852978 2.525816 1.512404 7 H 1.087967 2.204569 3.397439 3.925069 3.479226 8 H 2.204569 1.087967 2.117235 3.479226 3.925069 9 H 3.440766 2.118440 1.087861 2.248286 3.490127 10 H 3.240694 2.983219 2.136662 1.104311 2.172586 11 H 3.345148 3.868191 3.460377 2.173434 1.096225 12 H 2.118440 3.440766 3.939107 3.490127 2.248286 13 H 2.983219 3.240694 2.914307 2.172586 1.104311 14 H 3.868191 3.345148 2.161869 1.096225 2.173434 6 7 8 9 10 6 C 0.000000 7 H 2.117235 0.000000 8 H 3.397439 2.514528 0.000000 9 H 3.939107 4.305180 2.457264 0.000000 10 H 2.914307 4.207123 3.939184 2.748342 0.000000 11 H 2.161869 4.250807 4.951839 4.365551 2.424758 12 H 1.087861 2.457264 4.305180 5.025984 3.751636 13 H 2.136662 3.939184 4.207123 3.751636 3.068195 14 H 3.460377 4.951839 4.250807 2.482699 1.757274 11 12 13 14 11 H 0.000000 12 H 2.482699 0.000000 13 H 1.757274 2.748342 0.000000 14 H 2.572787 4.365551 2.424758 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 -0.726463 0.099410 1.259003 2 6 0 0.726463 -0.099410 1.259003 3 6 0 1.425625 -0.049658 0.112643 4 6 0 0.726463 0.253091 -1.193833 5 6 0 -0.726463 -0.253091 -1.193833 6 6 0 -1.425625 0.049658 0.112643 7 1 0 -1.228767 0.266168 2.209558 8 1 0 1.228767 -0.266168 2.209558 9 1 0 2.507926 -0.159491 0.114202 10 1 0 0.735688 1.346186 -1.350549 11 1 0 -1.274038 0.177861 -2.040091 12 1 0 -2.507926 0.159491 0.114202 13 1 0 -0.735688 -1.346186 -1.350549 14 1 0 1.274038 -0.177861 -2.040091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569345 5.0456818 2.6791365 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 218.6312832628 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004994 Ang= -0.57 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) = -233.418904525 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 -0.000714207 -0.000031349 -0.000140317 2 6 0.000713706 -0.000035504 0.000141867 3 6 -0.000224970 -0.000126241 0.000188701 4 6 0.000334663 0.000085047 0.000369126 5 6 -0.000333480 0.000072846 -0.000372788 6 6 0.000222989 -0.000138208 -0.000182568 7 1 0.000077636 0.000097824 -0.000028503 8 1 -0.000076152 0.000100192 0.000023910 9 1 -0.000043045 0.000027046 -0.000073142 10 1 -0.000003492 -0.000065020 -0.000345549 11 1 -0.000002317 0.000018998 0.000115554 12 1 0.000043470 0.000029760 0.000071825 13 1 0.000002638 -0.000048976 0.000348193 14 1 0.000002561 0.000013584 -0.000116309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714207 RMS 0.000223619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407800 RMS 0.000102576 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= -1.01D-04 DEPred=-9.04D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.4270D+00 5.9186D-01 Trust test= 1.12D+00 RLast= 1.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00291 0.00803 0.00868 0.01277 0.01503 Eigenvalues --- 0.01718 0.01928 0.03664 0.03974 0.05379 Eigenvalues --- 0.05637 0.09037 0.09142 0.09494 0.11945 Eigenvalues --- 0.15719 0.15955 0.15997 0.16139 0.20414 Eigenvalues --- 0.20974 0.21999 0.27005 0.27504 0.27835 Eigenvalues --- 0.28844 0.36570 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37337 0.37896 0.50987 Eigenvalues --- 0.54240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.24728692D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15742 -0.15742 Iteration 1 RMS(Cart)= 0.00764326 RMS(Int)= 0.00003387 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00001820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001820 ClnCor: largest displacement from symmetrization is 3.65D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77122 0.00041 0.00009 0.00084 0.00095 2.77217 R2 2.53916 -0.00014 -0.00005 -0.00038 -0.00043 2.53874 R3 2.05596 -0.00013 -0.00003 -0.00028 -0.00031 2.05565 R4 2.53916 -0.00014 -0.00005 -0.00038 -0.00043 2.53874 R5 2.05596 -0.00013 -0.00003 -0.00028 -0.00031 2.05565 R6 2.85803 -0.00004 -0.00069 0.00024 -0.00046 2.85757 R7 2.05576 -0.00002 -0.00013 0.00009 -0.00004 2.05572 R8 2.90748 0.00024 0.00012 0.00121 0.00131 2.90879 R9 2.08685 -0.00035 0.00037 -0.00109 -0.00072 2.08612 R10 2.07157 0.00007 0.00010 0.00027 0.00037 2.07194 R11 2.85803 -0.00004 -0.00069 0.00024 -0.00046 2.85757 R12 2.07157 0.00007 0.00010 0.00027 0.00037 2.07194 R13 2.08685 -0.00035 0.00037 -0.00109 -0.00072 2.08612 R14 2.05576 -0.00002 -0.00013 0.00009 -0.00004 2.05572 A1 2.10658 -0.00005 0.00028 0.00036 0.00061 2.10719 A2 2.06941 0.00000 0.00005 -0.00044 -0.00038 2.06903 A3 2.10696 0.00005 -0.00035 0.00023 -0.00011 2.10685 A4 2.10658 -0.00005 0.00028 0.00036 0.00061 2.10719 A5 2.06941 0.00000 0.00005 -0.00044 -0.00038 2.06903 A6 2.10696 0.00005 -0.00035 0.00023 -0.00011 2.10685 A7 2.09886 0.00011 0.00047 0.00171 0.00213 2.10099 A8 2.10914 -0.00003 0.00013 -0.00078 -0.00063 2.10852 A9 2.07301 -0.00007 -0.00063 -0.00081 -0.00141 2.07160 A10 1.95055 -0.00002 0.00154 0.00133 0.00279 1.95334 A11 1.89323 -0.00007 0.00021 -0.00090 -0.00069 1.89254 A12 1.93612 0.00004 -0.00013 -0.00057 -0.00067 1.93545 A13 1.91085 0.00005 0.00091 -0.00034 0.00057 1.91143 A14 1.92023 -0.00002 -0.00109 -0.00018 -0.00125 1.91899 A15 1.84981 0.00002 -0.00154 0.00061 -0.00094 1.84887 A16 1.95055 -0.00002 0.00154 0.00133 0.00279 1.95334 A17 1.92023 -0.00002 -0.00109 -0.00018 -0.00125 1.91899 A18 1.91085 0.00005 0.00091 -0.00034 0.00057 1.91143 A19 1.93612 0.00004 -0.00013 -0.00057 -0.00067 1.93545 A20 1.89323 -0.00007 0.00021 -0.00090 -0.00069 1.89254 A21 1.84981 0.00002 -0.00154 0.00061 -0.00094 1.84887 A22 2.09886 0.00011 0.00047 0.00171 0.00213 2.10099 A23 2.10914 -0.00003 0.00013 -0.00078 -0.00063 2.10852 A24 2.07301 -0.00007 -0.00063 -0.00081 -0.00141 2.07160 D1 0.25006 -0.00014 -0.00119 -0.01101 -0.01220 0.23786 D2 -2.91475 -0.00004 -0.00225 -0.00354 -0.00579 -2.92053 D3 -2.91475 -0.00004 -0.00225 -0.00354 -0.00579 -2.92053 D4 0.20363 0.00007 -0.00330 0.00393 0.00062 0.20425 D5 0.03111 0.00010 -0.00094 0.00570 0.00477 0.03588 D6 3.10109 0.00013 -0.00148 0.00767 0.00619 3.10728 D7 -3.08676 -0.00001 0.00014 -0.00192 -0.00178 -3.08854 D8 -0.01678 0.00003 -0.00041 0.00005 -0.00036 -0.01714 D9 0.03111 0.00010 -0.00094 0.00570 0.00477 0.03588 D10 3.10109 0.00013 -0.00148 0.00767 0.00619 3.10728 D11 -3.08676 -0.00001 0.00014 -0.00192 -0.00178 -3.08854 D12 -0.01678 0.00003 -0.00041 0.00005 -0.00036 -0.01714 D13 -0.53455 0.00004 0.00474 0.00387 0.00862 -0.52593 D14 1.57374 0.00004 0.00695 0.00368 0.01063 1.58437 D15 -2.68453 0.00004 0.00514 0.00357 0.00871 -2.67581 D16 2.67718 0.00000 0.00525 0.00195 0.00720 2.68439 D17 -1.49771 0.00000 0.00746 0.00176 0.00921 -1.48850 D18 0.52720 0.00001 0.00565 0.00164 0.00730 0.53450 D19 0.75219 -0.00011 -0.00618 -0.00888 -0.01506 0.73713 D20 2.91115 -0.00008 -0.00604 -0.00881 -0.01486 2.89630 D21 -1.34581 -0.00005 -0.00800 -0.00838 -0.01638 -1.36218 D22 -1.34581 -0.00005 -0.00800 -0.00838 -0.01638 -1.36218 D23 0.81315 -0.00002 -0.00786 -0.00831 -0.01617 0.79698 D24 2.83938 0.00002 -0.00982 -0.00788 -0.01769 2.82169 D25 2.91115 -0.00008 -0.00604 -0.00881 -0.01486 2.89630 D26 -1.21307 -0.00006 -0.00590 -0.00874 -0.01466 -1.22772 D27 0.81315 -0.00002 -0.00786 -0.00831 -0.01617 0.79698 D28 -0.53455 0.00004 0.00474 0.00387 0.00862 -0.52593 D29 2.67718 0.00000 0.00525 0.00195 0.00720 2.68439 D30 -2.68453 0.00004 0.00514 0.00357 0.00871 -2.67581 D31 0.52720 0.00001 0.00565 0.00164 0.00730 0.53450 D32 1.57374 0.00004 0.00695 0.00368 0.01063 1.58437 D33 -1.49771 0.00000 0.00746 0.00176 0.00921 -1.48850 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.025109 0.001800 NO RMS Displacement 0.007641 0.001200 NO Predicted change in Energy=-8.063100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030694 0.011096 0.232347 2 6 0 1.380057 -0.008793 -0.169386 3 6 0 2.086440 1.130942 -0.252247 4 6 0 1.450159 2.453217 0.112948 5 6 0 -0.064009 2.458144 -0.163845 6 6 0 -0.719897 1.163900 0.262036 7 1 0 -0.511022 -0.930180 0.490411 8 1 0 1.846143 -0.968110 -0.383369 9 1 0 3.140896 1.114759 -0.519179 10 1 0 1.629607 2.642524 1.185617 11 1 0 -0.532372 3.315897 0.333183 12 1 0 -1.774385 1.175906 0.529065 13 1 0 -0.240974 2.600186 -1.244199 14 1 0 1.931145 3.279894 -0.423147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466970 0.000000 3 C 2.443591 1.343443 0.000000 4 C 2.858520 2.479138 1.512161 0.000000 5 C 2.479138 2.858520 2.528579 1.539268 0.000000 6 C 1.343443 2.443591 2.853261 2.528579 1.512161 7 H 1.087802 2.204647 3.398025 3.928879 3.479743 8 H 2.204647 1.087802 2.116826 3.479743 3.928879 9 H 3.441198 2.117848 1.087839 2.247142 3.493188 10 H 3.254187 2.987941 2.135656 1.103928 2.173333 11 H 3.344183 3.868272 3.460482 2.173281 1.096421 12 H 2.117848 3.441198 3.939344 3.493188 2.247142 13 H 2.987941 3.254187 2.925662 2.173333 1.103928 14 H 3.868272 3.344183 2.161324 1.096421 2.173281 6 7 8 9 10 6 C 0.000000 7 H 2.116826 0.000000 8 H 3.398025 2.514192 0.000000 9 H 3.939344 4.305527 2.456252 0.000000 10 H 2.925662 4.222537 3.942750 2.743062 0.000000 11 H 2.161324 4.249041 4.952121 4.366283 2.419552 12 H 1.087839 2.456252 4.305527 5.026186 3.764198 13 H 2.135656 3.942750 4.222537 3.764198 3.066736 14 H 3.460482 4.952121 4.249041 2.482041 1.756499 11 12 13 14 11 H 0.000000 12 H 2.482041 0.000000 13 H 1.756499 2.743062 0.000000 14 H 2.577257 4.366283 2.419552 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 -0.727631 0.092485 1.260175 2 6 0 0.727631 -0.092485 1.260175 3 6 0 1.425978 -0.043131 0.113566 4 6 0 0.727631 0.250777 -1.195083 5 6 0 -0.727631 -0.250777 -1.195083 6 6 0 -1.425978 0.043131 0.113566 7 1 0 -1.231029 0.254671 2.210754 8 1 0 1.231029 -0.254671 2.210754 9 1 0 2.508704 -0.148462 0.115654 10 1 0 0.741599 1.342106 -1.360806 11 1 0 -1.274752 0.188599 -2.037548 12 1 0 -2.508704 0.148462 0.115654 13 1 0 -0.741599 -1.342106 -1.360806 14 1 0 1.274752 -0.188599 -2.037548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0549817 5.0418751 2.6741748 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 218.5676929718 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001505 Ang= -0.17 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) = -233.418911691 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.000134371 0.000058752 0.000388220 2 6 0.000135101 0.000038672 -0.000390479 3 6 -0.000126334 -0.000126461 0.000059392 4 6 0.000185878 0.000188606 0.000270035 5 6 -0.000183126 0.000178647 -0.000278553 6 6 0.000124405 -0.000130957 -0.000053422 7 1 0.000000173 0.000003934 -0.000072131 8 1 -0.000000089 0.000007276 0.000071871 9 1 0.000031125 0.000009787 0.000042091 10 1 -0.000008345 -0.000061487 -0.000137757 11 1 0.000009108 -0.000059172 0.000038135 12 1 -0.000030989 0.000008290 -0.000042511 13 1 0.000007471 -0.000055152 0.000140463 14 1 -0.000010007 -0.000060734 -0.000035354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390479 RMS 0.000135693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147842 RMS 0.000050008 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= -7.17D-06 DEPred=-8.06D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.4270D+00 1.7874D-01 Trust test= 8.89D-01 RLast= 5.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00802 0.00880 0.01277 0.01554 Eigenvalues --- 0.01928 0.02155 0.03650 0.04136 0.05373 Eigenvalues --- 0.05556 0.09025 0.09169 0.09605 0.11968 Eigenvalues --- 0.15681 0.15957 0.15998 0.16140 0.20462 Eigenvalues --- 0.20788 0.21999 0.27026 0.27568 0.27842 Eigenvalues --- 0.28036 0.35859 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37950 0.51003 Eigenvalues --- 0.54049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.29734957D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81425 0.24836 -0.06261 Iteration 1 RMS(Cart)= 0.00088558 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000507 ClnCor: largest displacement from symmetrization is 2.20D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77217 0.00012 -0.00014 0.00064 0.00051 2.77268 R2 2.53874 -0.00008 0.00006 -0.00021 -0.00015 2.53859 R3 2.05565 -0.00002 0.00004 -0.00015 -0.00011 2.05554 R4 2.53874 -0.00008 0.00006 -0.00021 -0.00015 2.53859 R5 2.05565 -0.00002 0.00004 -0.00015 -0.00011 2.05554 R6 2.85757 0.00005 -0.00019 0.00038 0.00019 2.85776 R7 2.05572 0.00002 -0.00004 0.00005 0.00001 2.05573 R8 2.90879 0.00015 -0.00020 0.00083 0.00063 2.90942 R9 2.08612 -0.00015 0.00028 -0.00074 -0.00046 2.08566 R10 2.07194 -0.00003 -0.00003 -0.00006 -0.00009 2.07185 R11 2.85757 0.00005 -0.00019 0.00038 0.00019 2.85776 R12 2.07194 -0.00003 -0.00003 -0.00006 -0.00009 2.07185 R13 2.08612 -0.00015 0.00028 -0.00074 -0.00046 2.08566 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 2.06903 0.00000 0.00009 -0.00006 0.00003 2.06906 A3 2.10685 0.00003 -0.00012 0.00025 0.00014 2.10698 A4 2.10719 -0.00003 0.00000 -0.00022 -0.00023 2.10696 A5 2.06903 0.00000 0.00009 -0.00006 0.00003 2.06906 A6 2.10685 0.00003 -0.00012 0.00025 0.00014 2.10698 A7 2.10099 0.00007 -0.00021 0.00061 0.00039 2.10138 A8 2.10852 -0.00002 0.00017 -0.00029 -0.00012 2.10840 A9 2.07160 -0.00005 0.00001 -0.00030 -0.00028 2.07132 A10 1.95334 -0.00006 0.00009 -0.00003 0.00004 1.95338 A11 1.89254 0.00000 0.00021 -0.00036 -0.00015 1.89239 A12 1.93545 -0.00001 0.00007 -0.00049 -0.00041 1.93504 A13 1.91143 0.00004 0.00025 0.00005 0.00030 1.91173 A14 1.91899 0.00002 -0.00020 0.00007 -0.00012 1.91886 A15 1.84887 0.00001 -0.00044 0.00081 0.00037 1.84923 A16 1.95334 -0.00006 0.00009 -0.00003 0.00004 1.95338 A17 1.91899 0.00002 -0.00020 0.00007 -0.00012 1.91886 A18 1.91143 0.00004 0.00025 0.00005 0.00030 1.91173 A19 1.93545 -0.00001 0.00007 -0.00049 -0.00041 1.93504 A20 1.89254 0.00000 0.00021 -0.00036 -0.00015 1.89239 A21 1.84887 0.00001 -0.00044 0.00081 0.00037 1.84923 A22 2.10099 0.00007 -0.00021 0.00061 0.00039 2.10138 A23 2.10852 -0.00002 0.00017 -0.00029 -0.00012 2.10840 A24 2.07160 -0.00005 0.00001 -0.00030 -0.00028 2.07132 D1 0.23786 0.00011 0.00179 0.00122 0.00301 0.24088 D2 -2.92053 0.00002 0.00018 -0.00100 -0.00082 -2.92135 D3 -2.92053 0.00002 0.00018 -0.00100 -0.00082 -2.92135 D4 0.20425 -0.00007 -0.00143 -0.00322 -0.00465 0.19961 D5 0.03588 -0.00005 -0.00126 -0.00119 -0.00245 0.03343 D6 3.10728 -0.00007 -0.00174 -0.00086 -0.00260 3.10468 D7 -3.08854 0.00004 0.00039 0.00108 0.00147 -3.08707 D8 -0.01714 0.00003 -0.00010 0.00141 0.00131 -0.01583 D9 0.03588 -0.00005 -0.00126 -0.00119 -0.00245 0.03343 D10 3.10728 -0.00007 -0.00174 -0.00086 -0.00260 3.10468 D11 -3.08854 0.00004 0.00039 0.00108 0.00147 -3.08707 D12 -0.01714 0.00003 -0.00010 0.00141 0.00131 -0.01583 D13 -0.52593 -0.00001 0.00029 0.00125 0.00154 -0.52439 D14 1.58437 0.00000 0.00079 0.00105 0.00184 1.58621 D15 -2.67581 0.00001 0.00043 0.00154 0.00197 -2.67385 D16 2.68439 0.00000 0.00075 0.00093 0.00168 2.68607 D17 -1.48850 0.00001 0.00126 0.00073 0.00199 -1.48651 D18 0.53450 0.00002 0.00089 0.00122 0.00211 0.53662 D19 0.73713 0.00001 0.00034 -0.00141 -0.00107 0.73606 D20 2.89630 -0.00002 0.00036 -0.00201 -0.00166 2.89463 D21 -1.36218 0.00003 -0.00014 -0.00097 -0.00111 -1.36330 D22 -1.36218 0.00003 -0.00014 -0.00097 -0.00111 -1.36330 D23 0.79698 -0.00001 -0.00012 -0.00158 -0.00170 0.79528 D24 2.82169 0.00004 -0.00062 -0.00053 -0.00115 2.82053 D25 2.89630 -0.00002 0.00036 -0.00201 -0.00166 2.89463 D26 -1.22772 -0.00006 0.00037 -0.00262 -0.00225 -1.22997 D27 0.79698 -0.00001 -0.00012 -0.00158 -0.00170 0.79528 D28 -0.52593 -0.00001 0.00029 0.00125 0.00154 -0.52439 D29 2.68439 0.00000 0.00075 0.00093 0.00168 2.68607 D30 -2.67581 0.00001 0.00043 0.00154 0.00197 -2.67385 D31 0.53450 0.00002 0.00089 0.00122 0.00211 0.53662 D32 1.58437 0.00000 0.00079 0.00105 0.00184 1.58621 D33 -1.48850 0.00001 0.00126 0.00073 0.00199 -1.48651 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002745 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-1.216570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030595 0.011122 0.233183 2 6 0 1.379958 -0.008805 -0.170223 3 6 0 2.086464 1.130833 -0.252119 4 6 0 1.450383 2.453434 0.112656 5 6 0 -0.064229 2.458378 -0.163563 6 6 0 -0.719923 1.163785 0.261913 7 1 0 -0.511266 -0.930348 0.489658 8 1 0 1.846385 -0.968246 -0.382609 9 1 0 3.141218 1.114497 -0.517887 10 1 0 1.630593 2.643261 1.184854 11 1 0 -0.532410 3.315489 0.334635 12 1 0 -1.774711 1.175589 0.527786 13 1 0 -0.241948 2.600973 -1.243471 14 1 0 1.931176 3.279419 -0.424579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467240 0.000000 3 C 2.443606 1.343366 0.000000 4 C 2.858795 2.479435 1.512261 0.000000 5 C 2.479435 2.858795 2.528972 1.539601 0.000000 6 C 1.343366 2.443606 2.853266 2.528972 1.512261 7 H 1.087745 2.204862 3.398074 3.929399 3.479943 8 H 2.204862 1.087745 2.116790 3.479943 3.929399 9 H 3.441212 2.117715 1.087844 2.247056 3.493774 10 H 3.254747 2.988730 2.135451 1.103684 2.173668 11 H 3.343793 3.868199 3.460564 2.173449 1.096373 12 H 2.117715 3.441212 3.939407 3.493774 2.247056 13 H 2.988730 3.254747 2.926704 2.173668 1.103684 14 H 3.868199 3.343793 2.161083 1.096373 2.173449 6 7 8 9 10 6 C 0.000000 7 H 2.116790 0.000000 8 H 3.398074 2.514121 0.000000 9 H 3.939407 4.305483 2.456158 0.000000 10 H 2.926704 4.223925 3.942904 2.741977 0.000000 11 H 2.161083 4.248718 4.952120 4.366543 2.419368 12 H 1.087844 2.456158 4.305483 5.026283 3.765886 13 H 2.135451 3.942904 4.223925 3.765886 3.066751 14 H 3.460564 4.952120 4.248718 2.481893 1.756509 11 12 13 14 11 H 0.000000 12 H 2.481893 0.000000 13 H 1.756509 2.741977 0.000000 14 H 2.578171 4.366543 2.419368 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 -0.727723 0.092832 1.260195 2 6 0 0.727723 -0.092832 1.260195 3 6 0 1.426014 -0.042032 0.113705 4 6 0 0.727723 0.251023 -1.195281 5 6 0 -0.727723 -0.251023 -1.195281 6 6 0 -1.426014 0.042032 0.113705 7 1 0 -1.231328 0.253048 2.210933 8 1 0 1.231328 -0.253048 2.210933 9 1 0 2.508930 -0.145433 0.115971 10 1 0 0.741766 1.342022 -1.361541 11 1 0 -1.275132 0.189151 -2.037079 12 1 0 -2.508930 0.145433 0.115971 13 1 0 -0.741766 -1.342022 -1.361541 14 1 0 1.275132 -0.189151 -2.037079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542827 5.0412592 2.6737208 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 218.5566271985 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000286 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) = -233.418912761 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 -0.000024508 0.000033889 -0.000051399 2 6 0.000025031 0.000035864 0.000049781 3 6 -0.000090182 -0.000047105 -0.000001598 4 6 0.000054879 0.000034902 0.000069179 5 6 -0.000054374 0.000032475 -0.000070742 6 6 0.000089467 -0.000048325 0.000003811 7 1 0.000005940 -0.000011920 0.000009498 8 1 -0.000006121 -0.000012258 -0.000008938 9 1 0.000024232 0.000017380 -0.000008968 10 1 -0.000012133 -0.000013723 -0.000015519 11 1 -0.000000542 -0.000012694 0.000016560 12 1 -0.000023965 0.000018138 0.000008145 13 1 0.000011931 -0.000013169 0.000016143 14 1 0.000000346 -0.000013455 -0.000015954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090182 RMS 0.000035193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037722 RMS 0.000013449 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= -1.07D-06 DEPred=-1.22D-06 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.4270D+00 3.4346D-02 Trust test= 8.79D-01 RLast= 1.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.00802 0.00884 0.01277 0.01559 Eigenvalues --- 0.01928 0.02573 0.03651 0.03970 0.05338 Eigenvalues --- 0.05372 0.09031 0.09169 0.09655 0.11967 Eigenvalues --- 0.15613 0.15957 0.15998 0.16091 0.19991 Eigenvalues --- 0.20469 0.21999 0.27007 0.27376 0.27841 Eigenvalues --- 0.28375 0.35267 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37309 0.38026 0.51003 Eigenvalues --- 0.53630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.26515191D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01129 0.02718 -0.05693 0.01845 Iteration 1 RMS(Cart)= 0.00018629 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000163 ClnCor: largest displacement from symmetrization is 6.18D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00002 0.00003 -0.00010 -0.00007 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 0.00007 -0.00005 0.00001 2.85777 R7 2.05573 0.00003 0.00001 0.00006 0.00007 2.05580 R8 2.90942 0.00002 0.00004 0.00006 0.00010 2.90953 R9 2.08566 -0.00002 -0.00008 -0.00001 -0.00009 2.08558 R10 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R11 2.85776 -0.00001 0.00007 -0.00005 0.00001 2.85777 R12 2.07185 0.00000 0.00000 -0.00002 -0.00002 2.07183 R13 2.08566 -0.00002 -0.00008 -0.00001 -0.00009 2.08558 R14 2.05573 0.00003 0.00001 0.00006 0.00007 2.05580 A1 2.10696 -0.00001 -0.00001 -0.00006 -0.00007 2.10690 A2 2.06906 -0.00001 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10698 0.00001 0.00004 0.00006 0.00010 2.10708 A4 2.10696 -0.00001 -0.00001 -0.00006 -0.00007 2.10690 A5 2.06906 -0.00001 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10698 0.00001 0.00004 0.00006 0.00010 2.10708 A7 2.10138 0.00002 0.00003 0.00009 0.00013 2.10151 A8 2.10840 0.00001 -0.00004 0.00009 0.00005 2.10845 A9 2.07132 -0.00003 0.00002 -0.00019 -0.00017 2.07114 A10 1.95338 -0.00002 -0.00007 -0.00013 -0.00019 1.95319 A11 1.89239 0.00000 -0.00005 0.00012 0.00007 1.89245 A12 1.93504 0.00000 -0.00002 -0.00014 -0.00015 1.93489 A13 1.91173 0.00001 -0.00008 0.00016 0.00007 1.91181 A14 1.91886 0.00000 0.00008 -0.00009 -0.00001 1.91885 A15 1.84923 0.00001 0.00015 0.00010 0.00025 1.84948 A16 1.95338 -0.00002 -0.00007 -0.00013 -0.00019 1.95319 A17 1.91886 0.00000 0.00008 -0.00009 -0.00001 1.91885 A18 1.91173 0.00001 -0.00008 0.00016 0.00007 1.91181 A19 1.93504 0.00000 -0.00002 -0.00014 -0.00015 1.93489 A20 1.89239 0.00000 -0.00005 0.00012 0.00007 1.89245 A21 1.84923 0.00001 0.00015 0.00010 0.00025 1.84948 A22 2.10138 0.00002 0.00003 0.00009 0.00013 2.10151 A23 2.10840 0.00001 -0.00004 0.00009 0.00005 2.10845 A24 2.07132 -0.00003 0.00002 -0.00019 -0.00017 2.07114 D1 0.24088 -0.00001 -0.00030 0.00003 -0.00026 0.24061 D2 -2.92135 0.00000 0.00003 0.00021 0.00025 -2.92111 D3 -2.92135 0.00000 0.00003 0.00021 0.00025 -2.92111 D4 0.19961 0.00001 0.00036 0.00040 0.00076 0.20036 D5 0.03343 0.00001 0.00027 0.00006 0.00033 0.03376 D6 3.10468 0.00001 0.00038 -0.00001 0.00038 3.10506 D7 -3.08707 0.00000 -0.00007 -0.00012 -0.00019 -3.08726 D8 -0.01583 0.00000 0.00005 -0.00019 -0.00014 -0.01597 D9 0.03343 0.00001 0.00027 0.00006 0.00033 0.03376 D10 3.10468 0.00001 0.00038 -0.00001 0.00038 3.10506 D11 -3.08707 0.00000 -0.00007 -0.00012 -0.00019 -3.08726 D12 -0.01583 0.00000 0.00005 -0.00019 -0.00014 -0.01597 D13 -0.52439 -0.00001 -0.00021 -0.00021 -0.00041 -0.52480 D14 1.58621 -0.00001 -0.00039 -0.00001 -0.00040 1.58581 D15 -2.67385 0.00000 -0.00025 0.00010 -0.00014 -2.67399 D16 2.68607 -0.00001 -0.00032 -0.00015 -0.00047 2.68560 D17 -1.48651 -0.00001 -0.00050 0.00005 -0.00045 -1.48696 D18 0.53662 0.00000 -0.00036 0.00016 -0.00020 0.53642 D19 0.73606 0.00000 0.00013 0.00021 0.00034 0.73640 D20 2.89463 -0.00001 0.00012 -0.00012 0.00000 2.89463 D21 -1.36330 0.00000 0.00030 0.00004 0.00033 -1.36297 D22 -1.36330 0.00000 0.00030 0.00004 0.00033 -1.36297 D23 0.79528 -0.00001 0.00028 -0.00029 -0.00001 0.79527 D24 2.82053 0.00001 0.00046 -0.00013 0.00032 2.82086 D25 2.89463 -0.00001 0.00012 -0.00012 0.00000 2.89463 D26 -1.22997 -0.00002 0.00010 -0.00045 -0.00035 -1.23032 D27 0.79528 -0.00001 0.00028 -0.00029 -0.00001 0.79527 D28 -0.52439 -0.00001 -0.00021 -0.00021 -0.00041 -0.52480 D29 2.68607 -0.00001 -0.00032 -0.00015 -0.00047 2.68560 D30 -2.67385 0.00000 -0.00025 0.00010 -0.00014 -2.67399 D31 0.53662 0.00000 -0.00036 0.00016 -0.00020 0.53642 D32 1.58621 -0.00001 -0.00039 -0.00001 -0.00040 1.58581 D33 -1.48651 -0.00001 -0.00050 0.00005 -0.00045 -1.48696 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-5.704721D-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(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1037 -DE/DX = 0.0 ! ! R10 R(4,14) 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(5,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.72 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5482 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7211 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.72 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5482 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8024 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6779 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9206 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4257 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8698 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5341 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9428 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9532 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9206 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9428 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5341 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8698 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4257 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9532 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8024 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6779 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.8012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3811 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3811 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4366 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9156 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.8851 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8763 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9069 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9156 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.8851 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8763 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9069 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0453 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8833 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2001 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.9006 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.1708 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7459 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1729 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8504 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.1112 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.1112 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5662 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6046 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8504 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4722 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5662 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0453 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.9006 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2001 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7459 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8833 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.1708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030595 0.011122 0.233183 2 6 0 1.379958 -0.008805 -0.170223 3 6 0 2.086464 1.130833 -0.252119 4 6 0 1.450383 2.453434 0.112656 5 6 0 -0.064229 2.458378 -0.163563 6 6 0 -0.719923 1.163785 0.261913 7 1 0 -0.511266 -0.930348 0.489658 8 1 0 1.846385 -0.968246 -0.382609 9 1 0 3.141218 1.114497 -0.517887 10 1 0 1.630593 2.643261 1.184854 11 1 0 -0.532410 3.315489 0.334635 12 1 0 -1.774711 1.175589 0.527786 13 1 0 -0.241948 2.600973 -1.243471 14 1 0 1.931176 3.279419 -0.424579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467240 0.000000 3 C 2.443606 1.343366 0.000000 4 C 2.858795 2.479435 1.512261 0.000000 5 C 2.479435 2.858795 2.528972 1.539601 0.000000 6 C 1.343366 2.443606 2.853266 2.528972 1.512261 7 H 1.087745 2.204862 3.398074 3.929399 3.479943 8 H 2.204862 1.087745 2.116790 3.479943 3.929399 9 H 3.441212 2.117715 1.087844 2.247056 3.493774 10 H 3.254747 2.988730 2.135451 1.103684 2.173668 11 H 3.343793 3.868199 3.460564 2.173449 1.096373 12 H 2.117715 3.441212 3.939407 3.493774 2.247056 13 H 2.988730 3.254747 2.926704 2.173668 1.103684 14 H 3.868199 3.343793 2.161083 1.096373 2.173449 6 7 8 9 10 6 C 0.000000 7 H 2.116790 0.000000 8 H 3.398074 2.514121 0.000000 9 H 3.939407 4.305483 2.456158 0.000000 10 H 2.926704 4.223925 3.942904 2.741977 0.000000 11 H 2.161083 4.248718 4.952120 4.366543 2.419368 12 H 1.087844 2.456158 4.305483 5.026283 3.765886 13 H 2.135451 3.942904 4.223925 3.765886 3.066751 14 H 3.460564 4.952120 4.248718 2.481893 1.756509 11 12 13 14 11 H 0.000000 12 H 2.481893 0.000000 13 H 1.756509 2.741977 0.000000 14 H 2.578171 4.366543 2.419368 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 -0.727723 0.092832 1.260195 2 6 0 0.727723 -0.092832 1.260195 3 6 0 1.426014 -0.042032 0.113705 4 6 0 0.727723 0.251023 -1.195281 5 6 0 -0.727723 -0.251023 -1.195281 6 6 0 -1.426014 0.042032 0.113705 7 1 0 -1.231328 0.253048 2.210933 8 1 0 1.231328 -0.253048 2.210933 9 1 0 2.508930 -0.145433 0.115971 10 1 0 0.741766 1.342022 -1.361541 11 1 0 -1.275132 0.189151 -2.037079 12 1 0 -2.508930 0.145433 0.115971 13 1 0 -0.741766 -1.342022 -1.361541 14 1 0 1.275132 -0.189151 -2.037079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542827 5.0412592 2.6737208 ********************************************************************** 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 -- 1.06336 1.06652 1.08609 1.16675 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38583 1.41079 1.50886 1.51741 Alpha virt. eigenvalues -- 1.57904 1.59819 1.70382 1.72752 1.85282 Alpha virt. eigenvalues -- 1.86112 1.90201 1.93362 1.94356 2.00721 Alpha virt. eigenvalues -- 2.03642 2.05496 2.18129 2.18777 2.22656 Alpha virt. eigenvalues -- 2.23825 2.32800 2.38328 2.38950 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 4.38661 4.60249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826590 0.435959 -0.032204 -0.027372 -0.035424 0.665094 2 C 0.435959 4.826590 0.665094 -0.035424 -0.027372 -0.032204 3 C -0.032204 0.665094 4.934182 0.371963 -0.028033 -0.039827 4 C -0.027372 -0.035424 0.371963 5.031046 0.372928 -0.028033 5 C -0.035424 -0.027372 -0.028033 0.372928 5.031046 0.371963 6 C 0.665094 -0.032204 -0.039827 -0.028033 0.371963 4.934182 7 H 0.361585 -0.047880 0.005827 -0.000093 0.006483 -0.050025 8 H -0.047880 0.361585 -0.050025 0.006483 -0.000093 0.005827 9 H 0.005069 -0.035834 0.361443 -0.051520 0.003776 0.000277 10 H 0.003807 -0.007368 -0.041260 0.359870 -0.036891 0.001464 11 H 0.003140 0.000776 0.003797 -0.032907 0.364913 -0.029602 12 H -0.035834 0.005069 0.000277 0.003776 -0.051520 0.361443 13 H -0.007368 0.003807 0.001464 -0.036891 0.359870 -0.041260 14 H 0.000776 0.003140 -0.029602 0.364913 -0.032907 0.003797 7 8 9 10 11 12 1 C 0.361585 -0.047880 0.005069 0.003807 0.003140 -0.035834 2 C -0.047880 0.361585 -0.035834 -0.007368 0.000776 0.005069 3 C 0.005827 -0.050025 0.361443 -0.041260 0.003797 0.000277 4 C -0.000093 0.006483 -0.051520 0.359870 -0.032907 0.003776 5 C 0.006483 -0.000093 0.003776 -0.036891 0.364913 -0.051520 6 C -0.050025 0.005827 0.000277 0.001464 -0.029602 0.361443 7 H 0.614990 -0.005105 -0.000167 0.000007 -0.000148 -0.008027 8 H -0.005105 0.614990 -0.008027 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008027 0.600672 0.002540 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002540 0.606544 -0.006990 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006990 0.599615 -0.004156 12 H -0.008027 -0.000167 0.000013 0.000035 -0.004156 0.600672 13 H -0.000178 0.000007 0.000035 0.006698 -0.037770 0.002540 14 H 0.000009 -0.000148 -0.004156 -0.037770 -0.000076 -0.000140 13 14 1 C -0.007368 0.000776 2 C 0.003807 0.003140 3 C 0.001464 -0.029602 4 C -0.036891 0.364913 5 C 0.359870 -0.032907 6 C -0.041260 0.003797 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004156 10 H 0.006698 -0.037770 11 H -0.037770 -0.000076 12 H 0.002540 -0.000140 13 H 0.606544 -0.006990 14 H -0.006990 0.599615 Mulliken charges: 1 1 C -0.115936 2 C -0.115936 3 C -0.123099 4 C -0.298739 5 C -0.298739 6 C -0.123099 7 H 0.122723 8 H 0.122723 9 H 0.126020 10 H 0.149492 11 H 0.139540 12 H 0.126020 13 H 0.149492 14 H 0.139540 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 0.002921 4 C -0.009708 5 C -0.009708 6 C 0.002921 Electronic spatial extent (au): = 508.2719 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= -34.5559 YY= -38.5705 ZZ= -34.2381 XY= -0.3368 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2323 YY= -2.7823 ZZ= 1.5501 XY= -0.3368 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8025 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1927 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6806 XYZ= -0.6277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1688 YYYY= -60.7709 ZZZZ= -305.9029 XXXY= -5.5939 XXXZ= 0.0000 YYYX= -0.3709 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2226 XXZZ= -102.0060 YYZZ= -65.3271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5695 N-N= 2.185566271985D+02 E-N=-9.769024907621D+02 KE= 2.310701143073D+02 Symmetry A KE= 1.181161544057D+02 Symmetry B KE= 1.129539599016D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H8|KS5214|25-Nov -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.0305947645,0.0111220013,0.233183 4031|C,1.3799580591,-0.0088046429,-0.1702230057|C,2.0864644511,1.13083 29707,-0.2521186479|C,1.4503830501,2.4534340406,0.1126557117|C,-0.0642 293688,2.4583776825,-0.1635630232|C,-0.7199232897,1.1637853826,0.26191 2865|H,-0.511266357,-0.9303477006,0.489658357|H,1.8463847515,-0.968246 1106,-0.3826094277|H,3.141218171,1.1144973142,-0.5178870826|H,1.630592 5787,2.64326147,1.1848539278|H,-0.5324098097,3.3154888454,0.3346354363 |H,-1.7747109744,1.1755886116,0.527786422|H,-0.2419478157,2.6009727286 ,-1.2434712361|H,1.9311761432,3.2794186676,-0.4245794076||Version=EM64 W-G09RevD.01|State=1-A|HF=-233.4189128|RMSD=4.819e-009|RMSF=3.519e-005 |Dipole=0.0011132,0.1485521,-0.0034454|Quadrupole=0.7729333,1.1509877, -1.923921,-0.0130501,-0.6852778,-0.0662156|PG=C02 [X(C6H8)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 13:55:31 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0305947645,0.0111220013,0.2331834031 C,0,1.3799580591,-0.0088046429,-0.1702230057 C,0,2.0864644511,1.1308329707,-0.2521186479 C,0,1.4503830501,2.4534340406,0.1126557117 C,0,-0.0642293688,2.4583776825,-0.1635630232 C,0,-0.7199232897,1.1637853826,0.261912865 H,0,-0.511266357,-0.9303477006,0.489658357 H,0,1.8463847515,-0.9682461106,-0.3826094277 H,0,3.141218171,1.1144973142,-0.5178870826 H,0,1.6305925787,2.64326147,1.1848539278 H,0,-0.5324098097,3.3154888454,0.3346354363 H,0,-1.7747109744,1.1755886116,0.527786422 H,0,-0.2419478157,2.6009727286,-1.2434712361 H,0,1.9311761432,3.2794186676,-0.4245794076 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(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3434 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5396 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1037 calculate D2E/DX2 analytically ! ! R10 R(4,14) 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(5,13) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.72 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5482 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7211 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.72 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5482 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7211 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8024 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6779 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9206 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4257 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8698 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5341 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9428 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9532 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9206 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9428 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5341 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8698 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4257 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9532 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8024 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6779 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.8012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3811 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3811 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4366 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9156 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.8851 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8763 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.9069 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9156 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.8851 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8763 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.9069 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0453 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8833 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2001 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.9006 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.1708 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7459 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.1729 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8504 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.1112 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.1112 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5662 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6046 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8504 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4722 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.5662 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0453 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.9006 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2001 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7459 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8833 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.1708 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 -0.030595 0.011122 0.233183 2 6 0 1.379958 -0.008805 -0.170223 3 6 0 2.086464 1.130833 -0.252119 4 6 0 1.450383 2.453434 0.112656 5 6 0 -0.064229 2.458378 -0.163563 6 6 0 -0.719923 1.163785 0.261913 7 1 0 -0.511266 -0.930348 0.489658 8 1 0 1.846385 -0.968246 -0.382609 9 1 0 3.141218 1.114497 -0.517887 10 1 0 1.630593 2.643261 1.184854 11 1 0 -0.532410 3.315489 0.334635 12 1 0 -1.774711 1.175589 0.527786 13 1 0 -0.241948 2.600973 -1.243471 14 1 0 1.931176 3.279419 -0.424579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467240 0.000000 3 C 2.443606 1.343366 0.000000 4 C 2.858795 2.479435 1.512261 0.000000 5 C 2.479435 2.858795 2.528972 1.539601 0.000000 6 C 1.343366 2.443606 2.853266 2.528972 1.512261 7 H 1.087745 2.204862 3.398074 3.929399 3.479943 8 H 2.204862 1.087745 2.116790 3.479943 3.929399 9 H 3.441212 2.117715 1.087844 2.247056 3.493774 10 H 3.254747 2.988730 2.135451 1.103684 2.173668 11 H 3.343793 3.868199 3.460564 2.173449 1.096373 12 H 2.117715 3.441212 3.939407 3.493774 2.247056 13 H 2.988730 3.254747 2.926704 2.173668 1.103684 14 H 3.868199 3.343793 2.161083 1.096373 2.173449 6 7 8 9 10 6 C 0.000000 7 H 2.116790 0.000000 8 H 3.398074 2.514121 0.000000 9 H 3.939407 4.305483 2.456158 0.000000 10 H 2.926704 4.223925 3.942904 2.741977 0.000000 11 H 2.161083 4.248718 4.952120 4.366543 2.419368 12 H 1.087844 2.456158 4.305483 5.026283 3.765886 13 H 2.135451 3.942904 4.223925 3.765886 3.066751 14 H 3.460564 4.952120 4.248718 2.481893 1.756509 11 12 13 14 11 H 0.000000 12 H 2.481893 0.000000 13 H 1.756509 2.741977 0.000000 14 H 2.578171 4.366543 2.419368 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 -0.727723 0.092832 1.260195 2 6 0 0.727723 -0.092832 1.260195 3 6 0 1.426014 -0.042032 0.113705 4 6 0 0.727723 0.251023 -1.195281 5 6 0 -0.727723 -0.251023 -1.195281 6 6 0 -1.426014 0.042032 0.113705 7 1 0 -1.231328 0.253048 2.210933 8 1 0 1.231328 -0.253048 2.210933 9 1 0 2.508930 -0.145433 0.115971 10 1 0 0.741766 1.342022 -1.361541 11 1 0 -1.275132 0.189151 -2.037079 12 1 0 -2.508930 0.145433 0.115971 13 1 0 -0.741766 -1.342022 -1.361541 14 1 0 1.275132 -0.189151 -2.037079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542827 5.0412592 2.6737208 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 218.5566271985 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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\13cyclohexadiene-optfreq-dft-631Gd.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) = -233.418912761 A.U. after 1 cycles NFock= 1 Conv=0.24D-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= 1.71D+01 1.16D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.62D-01 1.11D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.64D-03 7.37D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.78D-06 3.44D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 7.39D-09 1.40D-05. 4 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.16D-12 3.04D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.03D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 148 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 0.63739 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 -- 1.06336 1.06651 1.08609 1.16675 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38583 1.41079 1.50886 1.51741 Alpha virt. eigenvalues -- 1.57904 1.59819 1.70382 1.72752 1.85282 Alpha virt. eigenvalues -- 1.86112 1.90201 1.93362 1.94356 2.00721 Alpha virt. eigenvalues -- 2.03642 2.05496 2.18129 2.18777 2.22656 Alpha virt. eigenvalues -- 2.23825 2.32800 2.38328 2.38950 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 4.38661 4.60249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826590 0.435958 -0.032204 -0.027372 -0.035425 0.665094 2 C 0.435958 4.826590 0.665094 -0.035425 -0.027372 -0.032204 3 C -0.032204 0.665094 4.934182 0.371963 -0.028033 -0.039827 4 C -0.027372 -0.035425 0.371963 5.031046 0.372928 -0.028033 5 C -0.035425 -0.027372 -0.028033 0.372928 5.031046 0.371963 6 C 0.665094 -0.032204 -0.039827 -0.028033 0.371963 4.934182 7 H 0.361585 -0.047880 0.005827 -0.000093 0.006483 -0.050025 8 H -0.047880 0.361585 -0.050025 0.006483 -0.000093 0.005827 9 H 0.005069 -0.035834 0.361443 -0.051520 0.003776 0.000277 10 H 0.003807 -0.007368 -0.041260 0.359870 -0.036891 0.001464 11 H 0.003140 0.000776 0.003797 -0.032907 0.364913 -0.029602 12 H -0.035834 0.005069 0.000277 0.003776 -0.051520 0.361443 13 H -0.007368 0.003807 0.001464 -0.036891 0.359870 -0.041260 14 H 0.000776 0.003140 -0.029602 0.364913 -0.032907 0.003797 7 8 9 10 11 12 1 C 0.361585 -0.047880 0.005069 0.003807 0.003140 -0.035834 2 C -0.047880 0.361585 -0.035834 -0.007368 0.000776 0.005069 3 C 0.005827 -0.050025 0.361443 -0.041260 0.003797 0.000277 4 C -0.000093 0.006483 -0.051520 0.359870 -0.032907 0.003776 5 C 0.006483 -0.000093 0.003776 -0.036891 0.364913 -0.051520 6 C -0.050025 0.005827 0.000277 0.001464 -0.029602 0.361443 7 H 0.614990 -0.005105 -0.000167 0.000007 -0.000148 -0.008027 8 H -0.005105 0.614990 -0.008027 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008027 0.600672 0.002540 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002540 0.606544 -0.006990 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006990 0.599615 -0.004156 12 H -0.008027 -0.000167 0.000013 0.000035 -0.004156 0.600672 13 H -0.000178 0.000007 0.000035 0.006698 -0.037770 0.002540 14 H 0.000009 -0.000148 -0.004156 -0.037770 -0.000076 -0.000140 13 14 1 C -0.007368 0.000776 2 C 0.003807 0.003140 3 C 0.001464 -0.029602 4 C -0.036891 0.364913 5 C 0.359870 -0.032907 6 C -0.041260 0.003797 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004156 10 H 0.006698 -0.037770 11 H -0.037770 -0.000076 12 H 0.002540 -0.000140 13 H 0.606544 -0.006990 14 H -0.006990 0.599615 Mulliken charges: 1 1 C -0.115936 2 C -0.115936 3 C -0.123099 4 C -0.298739 5 C -0.298739 6 C -0.123099 7 H 0.122723 8 H 0.122723 9 H 0.126020 10 H 0.149492 11 H 0.139540 12 H 0.126020 13 H 0.149492 14 H 0.139540 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 0.002921 4 C -0.009708 5 C -0.009708 6 C 0.002921 APT charges: 1 1 C 0.000936 2 C 0.000936 3 C -0.029414 4 C 0.103928 5 C 0.103928 6 C -0.029414 7 H 0.001356 8 H 0.001356 9 H -0.002446 10 H -0.043357 11 H -0.031003 12 H -0.002446 13 H -0.043357 14 H -0.031003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002292 2 C 0.002292 3 C -0.031860 4 C 0.029568 5 C 0.029568 6 C -0.031860 Electronic spatial extent (au): = 508.2719 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= -34.5559 YY= -38.5705 ZZ= -34.2381 XY= -0.3368 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2323 YY= -2.7823 ZZ= 1.5501 XY= -0.3368 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8025 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1927 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6806 XYZ= -0.6277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1688 YYYY= -60.7709 ZZZZ= -305.9029 XXXY= -5.5939 XXXZ= 0.0000 YYYX= -0.3709 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2226 XXZZ= -102.0060 YYZZ= -65.3271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5695 N-N= 2.185566271985D+02 E-N=-9.769024955237D+02 KE= 2.310701156655D+02 Symmetry A KE= 1.181161551442D+02 Symmetry B KE= 1.129539605213D+02 Exact polarizability: 69.248 -1.041 34.698 0.000 0.000 69.203 Approx polarizability: 105.374 -1.590 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 --- -10.2875 -4.7499 -0.0001 0.0004 0.0006 2.9942 Low frequencies --- 189.0774 301.0567 480.9793 Diagonal vibrational polarizability: 1.1181967 4.0170128 0.9956755 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 -- 189.0774 301.0564 480.9793 Red. masses -- 1.7772 2.2133 2.7310 Frc consts -- 0.0374 0.1182 0.3722 IR Inten -- 0.5325 0.7633 5.2883 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 -0.02 -0.17 -0.06 -0.03 -0.45 -0.05 0.07 0.34 -0.04 10 1 -0.29 0.18 0.29 -0.08 0.09 0.34 -0.33 -0.04 0.31 11 1 0.00 -0.41 -0.07 -0.01 0.29 0.07 0.00 0.19 -0.09 12 1 0.02 0.17 -0.06 -0.03 -0.45 0.05 0.07 0.34 0.04 13 1 0.29 -0.18 0.29 -0.08 0.09 -0.34 -0.33 -0.04 -0.31 14 1 0.00 0.41 -0.07 -0.01 0.29 -0.07 0.00 0.19 0.09 4 5 6 A A B Frequencies -- 519.3516 572.6117 674.5691 Red. masses -- 2.1592 5.4084 1.2802 Frc consts -- 0.3431 1.0448 0.3432 IR Inten -- 0.2282 0.1698 51.8695 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 -0.01 -0.02 0.01 0.35 0.20 0.07 -0.04 -0.45 -0.10 10 1 0.07 -0.04 -0.31 0.07 -0.03 0.18 -0.02 -0.03 -0.19 11 1 -0.05 0.23 0.13 0.19 0.04 0.03 -0.01 -0.16 -0.13 12 1 0.01 0.02 0.01 -0.35 -0.20 0.07 -0.04 -0.45 0.10 13 1 -0.07 0.04 -0.31 -0.07 0.03 0.18 -0.02 -0.03 0.19 14 1 0.05 -0.23 0.13 -0.19 -0.04 0.03 -0.01 -0.16 0.13 7 8 9 B A A Frequencies -- 765.3499 781.5272 858.7592 Red. masses -- 1.6612 1.4974 3.3445 Frc consts -- 0.5733 0.5389 1.4532 IR Inten -- 8.0110 0.7853 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 -0.02 0.16 -0.07 0.01 0.62 0.07 0.15 0.06 0.31 10 1 0.42 0.04 -0.22 0.00 -0.01 0.10 0.04 0.10 0.05 11 1 -0.16 -0.32 -0.13 0.01 -0.04 -0.03 -0.29 -0.30 -0.25 12 1 -0.02 0.16 0.07 -0.01 -0.62 0.07 -0.15 -0.06 0.31 13 1 0.42 0.04 0.22 0.00 0.01 0.10 -0.04 -0.10 0.05 14 1 -0.16 -0.32 0.13 -0.01 0.04 -0.03 0.29 0.30 -0.25 10 11 12 B A B Frequencies -- 938.2024 971.1491 972.4582 Red. masses -- 2.2685 2.7559 1.3133 Frc consts -- 1.1765 1.5314 0.7317 IR Inten -- 5.3838 0.6554 2.1824 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 0.15 -0.05 0.23 -0.11 -0.11 0.42 -0.08 -0.43 -0.06 10 1 -0.16 0.03 -0.13 0.11 0.04 0.05 -0.08 0.00 -0.02 11 1 -0.34 0.04 0.33 -0.19 -0.03 0.11 0.08 0.05 0.01 12 1 0.15 -0.05 -0.23 0.11 0.11 0.42 -0.08 -0.43 0.06 13 1 -0.16 0.03 0.13 -0.11 -0.04 0.05 -0.08 0.00 0.02 14 1 -0.34 0.04 -0.33 0.19 0.03 0.11 0.08 0.05 -0.01 13 14 15 A B A Frequencies -- 989.1932 1012.6123 1053.4487 Red. masses -- 1.2518 3.2672 1.9991 Frc consts -- 0.7217 1.9738 1.3071 IR Inten -- 0.0459 2.6502 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 0.03 0.39 0.04 0.15 -0.21 0.00 -0.04 -0.14 0.02 10 1 0.04 0.00 0.06 0.21 -0.02 -0.09 -0.12 -0.09 0.48 11 1 -0.03 -0.02 -0.01 -0.18 -0.26 -0.26 0.02 -0.29 -0.28 12 1 -0.03 -0.39 0.04 0.15 -0.21 0.00 0.04 0.14 0.02 13 1 -0.04 0.00 0.06 0.21 -0.02 0.09 0.12 0.09 0.48 14 1 0.03 0.02 -0.01 -0.18 -0.26 0.26 -0.02 0.29 -0.28 16 17 18 A A B Frequencies -- 1078.1689 1182.5367 1201.2897 Red. masses -- 1.7034 1.0321 1.1378 Frc consts -- 1.1667 0.8504 0.9674 IR Inten -- 2.0305 0.0083 4.0133 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 -0.05 -0.04 -0.16 -0.02 -0.04 0.42 -0.01 -0.07 -0.14 10 1 0.26 0.04 0.21 -0.01 0.01 -0.05 0.47 0.01 0.37 11 1 -0.38 -0.09 0.18 0.30 0.04 -0.16 -0.23 0.05 0.20 12 1 0.05 0.04 -0.16 0.02 0.04 0.42 -0.01 -0.07 0.14 13 1 -0.26 -0.04 0.21 0.01 -0.01 -0.05 0.47 0.01 -0.37 14 1 0.38 0.09 0.18 -0.30 -0.04 -0.16 -0.23 0.05 -0.20 19 20 21 B A B Frequencies -- 1213.3979 1280.9788 1369.8578 Red. masses -- 1.1003 1.2140 1.2870 Frc consts -- 0.9545 1.1737 1.4230 IR Inten -- 0.9466 5.0256 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 -0.04 -0.08 0.53 -0.02 0.00 -0.20 0.00 0.04 -0.33 10 1 0.07 0.00 0.06 0.37 0.06 0.10 -0.19 -0.02 -0.12 11 1 -0.12 -0.02 0.05 0.42 0.01 -0.27 -0.39 -0.04 0.23 12 1 -0.04 -0.08 -0.53 0.02 0.00 -0.20 0.00 0.04 0.33 13 1 0.07 0.00 -0.06 -0.37 -0.06 0.10 -0.19 -0.02 0.12 14 1 -0.12 -0.02 -0.05 -0.42 -0.01 -0.27 -0.39 -0.04 -0.23 22 23 24 A B A Frequencies -- 1379.5754 1418.5519 1456.0056 Red. masses -- 1.5663 1.5857 1.6798 Frc consts -- 1.7564 1.8800 2.0981 IR Inten -- 2.7552 1.4601 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 -0.02 0.02 -0.13 0.06 0.03 -0.30 0.05 0.06 -0.49 10 1 -0.59 -0.06 -0.26 0.13 0.03 0.12 0.01 0.00 -0.10 11 1 0.10 0.00 -0.12 0.36 0.03 -0.16 0.04 -0.06 -0.08 12 1 0.02 -0.02 -0.13 0.06 0.03 0.30 -0.05 -0.06 -0.49 13 1 0.59 0.06 -0.26 0.13 0.03 -0.12 -0.01 0.00 -0.10 14 1 -0.10 0.00 -0.12 0.36 0.03 0.16 -0.04 0.06 -0.08 25 26 27 B A A Frequencies -- 1499.1716 1510.7006 1659.3559 Red. masses -- 1.0805 1.1066 7.0626 Frc consts -- 1.4308 1.4880 11.4577 IR Inten -- 1.7437 2.1632 1.6183 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 0.00 0.00 0.01 0.01 0.01 -0.06 0.19 -0.07 0.24 10 1 0.24 -0.08 -0.42 -0.22 0.09 0.43 0.02 0.01 0.10 11 1 0.10 0.47 0.16 0.10 0.47 0.15 -0.19 0.08 0.21 12 1 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.19 0.07 0.24 13 1 0.24 -0.08 0.42 0.22 -0.09 0.43 -0.02 -0.01 0.10 14 1 0.10 0.47 -0.16 -0.10 -0.47 0.15 0.19 -0.08 0.21 28 29 30 B A B Frequencies -- 1724.1922 2979.5043 2990.6928 Red. masses -- 5.3613 1.0749 1.0700 Frc consts -- 9.3906 5.6223 5.6386 IR Inten -- 0.5262 14.8417 63.1655 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 -0.15 0.07 -0.25 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.01 -0.01 -0.07 0.00 0.69 -0.10 0.00 -0.68 0.09 11 1 -0.03 0.11 0.12 -0.03 0.04 -0.04 -0.08 0.08 -0.13 12 1 -0.15 0.07 0.25 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.01 -0.01 0.07 0.00 -0.69 -0.10 0.00 -0.68 -0.09 14 1 -0.03 0.11 -0.12 0.03 -0.04 -0.04 -0.08 0.08 0.13 31 32 33 B A B Frequencies -- 3075.5502 3075.8996 3166.3556 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0868 6.0536 6.4013 IR Inten -- 25.3507 42.0357 0.1631 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 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.04 0.00 10 1 -0.01 -0.16 0.03 0.01 0.04 -0.02 0.00 0.00 0.00 11 1 0.34 -0.28 0.52 0.35 -0.29 0.54 0.01 -0.01 0.02 12 1 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.04 0.00 13 1 -0.01 -0.16 -0.03 -0.01 -0.04 -0.02 0.00 0.00 0.00 14 1 0.34 -0.28 -0.52 -0.35 0.29 0.54 0.01 -0.01 -0.02 34 35 36 A B A Frequencies -- 3173.5283 3187.9996 3197.2792 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4433 6.5655 6.6170 IR Inten -- 7.4702 58.2381 23.3965 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 0.57 -0.06 0.00 -0.56 0.05 0.00 0.41 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 12 1 -0.57 0.06 0.00 -0.56 0.05 0.00 -0.41 0.04 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.02 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.02 ------------------- - 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 -- 357.07168 357.99413 674.99239 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): 5.05428 5.04126 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: 272.04 433.15 692.02 747.23 823.86 (Kelvin) 970.55 1101.17 1124.44 1235.56 1349.86 1397.27 1399.15 1423.23 1456.92 1515.68 1551.24 1701.40 1728.39 1745.81 1843.04 1970.92 1984.90 2040.98 2094.86 2156.97 2173.56 2387.44 2480.72 4286.84 4302.93 4425.03 4425.53 4555.67 4565.99 4586.81 4600.17 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= 0.095192 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 0.164073D-43 -43.784962 -100.818601 Total V=0 0.497586D+13 12.696868 29.235619 Vib (Bot) 0.110830D-55 -55.955343 -128.841940 Vib (Bot) 1 0.105886D+01 0.024840 0.057197 Vib (Bot) 2 0.631322D+00 -0.199749 -0.459939 Vib (Bot) 3 0.347429D+00 -0.459134 -1.057195 Vib (Bot) 4 0.310984D+00 -0.507263 -1.168015 Vib (Bot) 5 0.268084D+00 -0.571729 -1.316454 Vib (V=0) 0.336114D+01 0.526487 1.212280 Vib (V=0) 1 0.167098D+01 0.222971 0.513410 Vib (V=0) 2 0.130534D+01 0.115723 0.266461 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 0.525753D+05 4.720782 10.870001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024518 0.000033833 -0.000051385 2 6 0.000025040 0.000035808 0.000049770 3 6 -0.000090135 -0.000047074 -0.000001606 4 6 0.000054894 0.000034928 0.000069188 5 6 -0.000054389 0.000032501 -0.000070751 6 6 0.000089421 -0.000048294 0.000003818 7 1 0.000005944 -0.000011912 0.000009496 8 1 -0.000006125 -0.000012249 -0.000008936 9 1 0.000024222 0.000017381 -0.000008964 10 1 -0.000012135 -0.000013727 -0.000015519 11 1 -0.000000537 -0.000012700 0.000016560 12 1 -0.000023956 0.000018138 0.000008140 13 1 0.000011933 -0.000013173 0.000016143 14 1 0.000000341 -0.000013461 -0.000015953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090135 RMS 0.000035185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037668 RMS 0.000013443 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 --- 0.31768 0.31903 0.32920 0.33640 0.33920 Eigenvalues --- 0.35738 0.35772 0.35868 0.35915 0.56505 Eigenvalues --- 0.57596 Angle between quadratic step and forces= 61.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024622 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.16D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00002 0.00000 -0.00004 -0.00004 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 0.00003 0.00000 0.00008 0.00008 2.05581 R8 2.90942 0.00002 0.00000 0.00011 0.00011 2.90954 R9 2.08566 -0.00002 0.00000 -0.00009 -0.00009 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 2.08566 -0.00002 0.00000 -0.00009 -0.00009 2.08557 R14 2.05573 0.00003 0.00000 0.00008 0.00008 2.05581 A1 2.10696 -0.00001 0.00000 -0.00007 -0.00007 2.10689 A2 2.06906 -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 -0.00001 0.00000 -0.00007 -0.00007 2.10689 A5 2.06906 -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 0.00013 0.00013 2.10151 A8 2.10840 0.00001 0.00000 0.00009 0.00009 2.10849 A9 2.07132 -0.00003 0.00000 -0.00021 -0.00021 2.07111 A10 1.95338 -0.00002 0.00000 -0.00021 -0.00021 1.95317 A11 1.89239 0.00000 0.00000 0.00008 0.00008 1.89247 A12 1.93504 0.00000 0.00000 -0.00016 -0.00016 1.93489 A13 1.91173 0.00001 0.00000 0.00001 0.00001 1.91174 A14 1.91886 0.00000 0.00000 0.00003 0.00003 1.91889 A15 1.84923 0.00001 0.00000 0.00028 0.00028 1.84951 A16 1.95338 -0.00002 0.00000 -0.00021 -0.00021 1.95317 A17 1.91886 0.00000 0.00000 0.00003 0.00003 1.91889 A18 1.91173 0.00001 0.00000 0.00001 0.00001 1.91174 A19 1.93504 0.00000 0.00000 -0.00016 -0.00016 1.93489 A20 1.89239 0.00000 0.00000 0.00008 0.00008 1.89247 A21 1.84923 0.00001 0.00000 0.00028 0.00028 1.84951 A22 2.10138 0.00002 0.00000 0.00013 0.00013 2.10151 A23 2.10840 0.00001 0.00000 0.00009 0.00009 2.10849 A24 2.07132 -0.00003 0.00000 -0.00021 -0.00021 2.07111 D1 0.24088 -0.00001 0.00000 -0.00020 -0.00020 0.24067 D2 -2.92135 0.00000 0.00000 0.00033 0.00033 -2.92102 D3 -2.92135 0.00000 0.00000 0.00033 0.00033 -2.92102 D4 0.19961 0.00001 0.00000 0.00086 0.00086 0.20047 D5 0.03343 0.00001 0.00000 0.00031 0.00031 0.03374 D6 3.10468 0.00001 0.00000 0.00037 0.00037 3.10505 D7 -3.08707 0.00000 0.00000 -0.00024 -0.00024 -3.08731 D8 -0.01583 0.00000 0.00000 -0.00017 -0.00017 -0.01600 D9 0.03343 0.00001 0.00000 0.00031 0.00031 0.03374 D10 3.10468 0.00001 0.00000 0.00037 0.00037 3.10505 D11 -3.08707 0.00000 0.00000 -0.00024 -0.00024 -3.08731 D12 -0.01583 0.00000 0.00000 -0.00017 -0.00017 -0.01600 D13 -0.52439 -0.00001 0.00000 -0.00046 -0.00046 -0.52485 D14 1.58621 -0.00001 0.00000 -0.00053 -0.00053 1.58569 D15 -2.67385 0.00000 0.00000 -0.00023 -0.00023 -2.67408 D16 2.68607 -0.00001 0.00000 -0.00054 -0.00054 2.68553 D17 -1.48651 -0.00001 0.00000 -0.00060 -0.00060 -1.48711 D18 0.53662 0.00000 0.00000 -0.00031 -0.00031 0.53631 D19 0.73606 0.00000 0.00000 0.00042 0.00042 0.73647 D20 2.89463 -0.00001 0.00000 0.00009 0.00009 2.89472 D21 -1.36330 0.00000 0.00000 0.00045 0.00045 -1.36285 D22 -1.36330 0.00000 0.00000 0.00045 0.00045 -1.36285 D23 0.79528 -0.00001 0.00000 0.00011 0.00011 0.79539 D24 2.82053 0.00001 0.00000 0.00047 0.00047 2.82100 D25 2.89463 -0.00001 0.00000 0.00009 0.00009 2.89472 D26 -1.22997 -0.00002 0.00000 -0.00024 -0.00024 -1.23022 D27 0.79528 -0.00001 0.00000 0.00011 0.00011 0.79539 D28 -0.52439 -0.00001 0.00000 -0.00046 -0.00046 -0.52485 D29 2.68607 -0.00001 0.00000 -0.00054 -0.00054 2.68553 D30 -2.67385 0.00000 0.00000 -0.00023 -0.00023 -2.67408 D31 0.53662 0.00000 0.00000 -0.00031 -0.00031 0.53631 D32 1.58621 -0.00001 0.00000 -0.00053 -0.00053 1.58569 D33 -1.48651 -0.00001 0.00000 -0.00060 -0.00060 -1.48711 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-6.348444D-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(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5396 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1037 -DE/DX = 0.0 ! ! R10 R(4,14) 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(5,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.72 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5482 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7211 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.72 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5482 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8024 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6779 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9206 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4257 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8698 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5341 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9428 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9532 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9206 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9428 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5341 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8698 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4257 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9532 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8024 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6779 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.8012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3811 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3811 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4366 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9156 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.8851 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8763 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9069 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9156 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.8851 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8763 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9069 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0453 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8833 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2001 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.9006 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.1708 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7459 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1729 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8504 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.1112 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.1112 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5662 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6046 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8504 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4722 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5662 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0453 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.9006 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2001 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7459 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8833 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.1708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C6H8|KS5214|25-Nov -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.0305947645,0.0111220013,0.23318 34031|C,1.3799580591,-0.0088046429,-0.1702230057|C,2.0864644511,1.1308 329707,-0.2521186479|C,1.4503830501,2.4534340406,0.1126557117|C,-0.064 2293688,2.4583776825,-0.1635630232|C,-0.7199232897,1.1637853826,0.2619 12865|H,-0.511266357,-0.9303477006,0.489658357|H,1.8463847515,-0.96824 61106,-0.3826094277|H,3.141218171,1.1144973142,-0.5178870826|H,1.63059 25787,2.64326147,1.1848539278|H,-0.5324098097,3.3154888454,0.334635436 3|H,-1.7747109744,1.1755886116,0.527786422|H,-0.2419478157,2.600972728 6,-1.2434712361|H,1.9311761432,3.2794186676,-0.4245794076||Version=EM6 4W-G09RevD.01|State=1-A|HF=-233.4189128|RMSD=2.353e-009|RMSF=3.519e-00 5|ZeroPoint=0.1227954|Thermal=0.1279739|Dipole=0.0011132,0.1485521,-0. 0034454|DipoleDeriv=0.0833747,0.0581011,-0.0594718,0.2255202,0.0198489 ,-0.0622362,-0.1182468,-0.04286,-0.1004155,0.0790515,-0.0616264,-0.055 7983,-0.231597,0.0288377,0.057203,-0.1070323,0.0386512,-0.105081,-0.01 19634,-0.0167157,-0.0693243,0.036791,0.0910971,0.0469396,0.0385217,0.1 101993,-0.1673744,0.023262,0.0526806,0.018538,0.0711337,0.0787699,-0.0 357912,-0.0162047,-0.0412702,0.2097525,0.0214214,-0.0508641,0.0215186, -0.0709062,0.0844579,0.0413487,-0.0122453,0.047341,0.2059051,-0.012252 4,0.0149571,-0.0708431,-0.0335144,0.083564,-0.057529,0.0384079,-0.1224 156,-0.1595523,0.0034537,-0.0672638,0.0398209,-0.0752145,-0.1002566,0. 0460937,0.0523827,0.0414857,0.1008703,0.0055959,0.0674087,0.0360729,0. 0759348,-0.106052,-0.0371089,0.0483202,-0.0326869,0.1045234,-0.1272078 ,0.0179714,0.0599076,0.0119209,0.0206795,-0.0101437,0.0658369,-0.02394 75,0.0991899,0.0408276,0.0555589,-0.0278692,-0.0353687,-0.0162592,-0.0 337483,-0.0798765,-0.0890741,-0.1546407,-0.0081269,0.0702171,0.0336659 ,0.0776763,-0.102965,-0.0546446,0.0493496,-0.086438,0.0180834,-0.12757 85,-0.0129373,0.0607967,-0.0066136,0.0227535,0.012794,0.0666453,0.0265 094,0.0974865,0.0404756,-0.0575889,-0.0247853,0.0308491,-0.0104797,0.0 274613,-0.0801174,0.0835915,-0.1600681,-0.0103335,-0.0698986,0.0377715 ,-0.0766116,-0.0939959,0.0593618,0.0542587,0.0909142,0.011321|Polar=68 .1451597,-0.1349307,69.1867258,-6.1592972,-0.7281782,35.8165821|PG=C02 [X(C6H8)]|NImag=0||0.59012091,-0.07064311,0.81116959,-0.11948262,-0.0 6791942,0.16828391,-0.22419816,-0.01272672,0.05100281,0.59220418,0.016 77828,-0.11078488,-0.00452975,0.06836857,0.81408041,0.05039244,0.00533 898,-0.07695355,-0.12189973,0.03970878,0.16328983,-0.03406954,-0.02476 968,0.00726674,-0.21836422,-0.18630650,0.02603755,0.68612677,-0.028460 80,0.01176445,0.00590556,-0.17032440,-0.40673618,0.01485627,0.14217373 ,0.69113261,0.01232149,0.00420928,0.00545368,0.02207072,0.01387607,-0. 05747628,-0.12913514,0.02943579,0.17591731,0.00078784,0.00284734,-0.00 321129,0.01387716,-0.01186009,-0.00448723,-0.11150867,0.04474915,0.020 74960,0.47588504,0.00442108,-0.00133015,0.00077319,0.00506483,-0.03373 398,-0.01062521,0.04241200,-0.17722244,-0.02640552,0.04485097,0.539482 18,-0.00147555,0.00195111,-0.00647371,-0.00068769,-0.00399497,0.004178 31,0.01427419,-0.02414293,-0.07860962,-0.01296251,-0.03360184,0.539121 92,0.01396653,0.01093413,-0.00484308,0.00067686,-0.00302452,-0.0030881 0,-0.01954427,0.00845441,0.00142271,-0.17799742,0.00012146,-0.02328275 ,0.47454721,-0.00579876,-0.03306291,0.01242165,-0.00451651,-0.00135488 ,-0.00096094,0.02998969,0.00206412,0.00262148,0.00023736,-0.08191637,0 .00327762,-0.04439595,0.54393896,-0.00036274,0.00572936,0.00341787,-0. 00129910,-0.00216528,-0.00633800,0.01207843,0.00088515,0.00478585,-0.0 2333258,-0.00301244,-0.08373200,-0.01038832,0.03358431,0.53600298,-0.2 1304868,0.18440227,0.01733605,-0.03325528,0.02574867,0.00600369,0.0011 5734,0.00693258,0.00101152,-0.02011052,-0.02906680,0.01343442,-0.11281 638,-0.04264196,0.01664084,0.68177918,0.16825379,-0.41264260,0.0011794 0,0.02967075,0.01046227,-0.00625662,-0.00703459,-0.00916078,0.00518270 ,-0.00804926,0.00246853,-0.00095582,-0.04467562,-0.17337548,0.02833972 ,-0.14790631,0.69173159,0.01412953,0.00221337,-0.05688539,0.01090673,- 0.00463496,0.00594159,0.00126075,-0.00478803,-0.00029039,0.00176699,-0 .00252486,0.00494769,0.02325080,0.03050425,-0.08114887,-0.12301274,-0. 05138318,0.17966592,-0.11157343,-0.10693874,0.03625160,-0.00937153,-0. 02775058,0.00609442,-0.00497799,0.00237657,0.00223704,-0.00008640,0.00 059497,0.00012619,-0.00105986,0.00279683,0.00329847,0.01135491,0.01669 775,-0.00467151,0.11466494,-0.10543710,-0.26414442,0.05801428,0.002644 64,0.00384280,-0.00109491,0.00076949,0.00076314,0.00005434,0.00048422, 0.00048464,0.00000927,0.00432984,-0.00113154,-0.00013893,-0.01482999,- 0.02150536,0.00797863,0.11315797,0.28142918,0.03651370,0.05797581,-0.0 5419883,0.00158191,0.00737725,0.00053853,0.00237526,-0.00078473,0.0003 6383,0.00000991,0.00049795,-0.00051303,0.00236135,0.00187200,0.0116099 4,-0.00023458,-0.00070609,0.00412108,-0.03995690,-0.06452766,0.0445818 1,-0.00898992,0.02819366,0.00481158,-0.10840225,0.10611427,0.03051082, 0.01131782,-0.01739294,-0.00399097,-0.00116465,-0.00264076,0.00343073, -0.00010239,-0.00057989,0.00015294,-0.00502221,-0.00218341,0.00234158, 0.00089509,-0.00065295,-0.00055103,0.11128576,-0.00238102,0.00316090,0 .00088253,0.10462640,-0.27225763,-0.04846782,0.01430960,-0.02174831,-0 .00671209,-0.00421626,-0.00108169,0.00067993,-0.00047481,0.00047493,-0 .00005685,-0.00057136,0.00083868,-0.00010972,0.00062248,0.00061282,-0. 00002195,-0.11227649,0.29029988,0.00158663,-0.00753164,0.00083882,0.03 084281,-0.04843379,-0.04925679,-0.00089081,0.00191615,0.00440112,0.002 53568,-0.00131727,0.01166490,0.00002434,-0.00054369,-0.00048733,0.0024 1771,0.00072775,0.00033251,-0.00058056,-0.00001477,-0.00036117,-0.0338 4039,0.05375504,0.03909029,0.00155587,-0.00386085,0.00246259,-0.012985 02,0.00332538,0.00516276,-0.31801528,0.00201498,0.07175796,-0.00761752 ,-0.00161111,0.00157590,0.00119146,0.00230474,0.00155425,0.00076996,-0 .00012626,-0.00042280,-0.00093659,0.00019503,0.00023749,0.00057548,-0. 00015994,-0.00205282,0.33631406,-0.00103044,-0.00414199,-0.00119431,-0 .02919815,0.00397089,0.00714165,0.00661377,-0.05690226,-0.00544861,0.0 2580346,0.00258325,-0.00424923,0.00048990,-0.00489688,-0.00286377,-0.0 0049222,-0.00058515,0.00036577,-0.00140351,0.00012356,0.00043800,0.000 43048,0.00110983,0.00074833,-0.00276775,0.05722312,0.00184084,-0.00097 748,0.01077231,0.00309195,0.00075503,0.00474046,0.07201567,-0.00643603 ,-0.05243153,0.00528825,0.00338554,0.00204352,0.00127838,-0.00032891,0 .00057287,0.00012603,-0.00109767,-0.00085106,-0.00043056,0.00011969,0. 00040417,-0.00209275,0.00067303,-0.00654897,-0.07952161,0.00442822,0.0 4245099,-0.00015790,-0.00073324,0.00207841,0.00032295,0.00081020,0.000 25124,0.00397177,0.00201626,0.01277468,-0.05437642,-0.00606003,-0.0329 5448,-0.00635572,-0.00277561,-0.03374523,0.00182641,0.00121293,0.00024 609,0.00002781,-0.00005864,-0.00013493,-0.00028449,0.00013135,-0.00113 124,-0.00066482,0.00003351,-0.00097012,0.05882863,0.00078046,0.0005751 3,-0.00114968,0.00256640,-0.00142828,-0.00095902,-0.00458719,-0.011107 10,-0.02982777,-0.00932416,-0.05309934,-0.04088760,0.00043020,-0.00005 129,0.00017493,0.00000608,0.00028365,0.00074872,-0.00009932,-0.0000168 2,0.00005333,0.00051027,-0.00044054,0.00244132,0.00065517,-0.00037200, 0.00021794,0.00365699,0.05909758,-0.00252353,0.00091962,0.00032681,0.0 0395021,0.00197148,0.00015429,0.00132785,-0.00898953,-0.00565327,-0.03 836928,-0.03383088,-0.27598331,-0.00193631,0.00006997,-0.00604017,-0.0 0011993,-0.00153426,-0.00044433,-0.00004706,-0.00003452,0.00003266,0.0 0003742,-0.00016061,0.00024683,0.00015884,-0.00082139,-0.00052902,0.04 165869,0.04362782,0.30260553,-0.00169274,-0.00281611,0.00119759,-0.000 39217,0.00022322,-0.00038845,-0.00616954,-0.00315374,-0.00161756,-0.01 495350,0.02732639,0.01431837,-0.09501495,0.08534248,0.05095666,0.00751 030,-0.01264456,-0.00909903,0.00059381,-0.00039129,0.00090281,0.000196 59,0.00009838,0.00012158,-0.00063418,0.00174281,0.00073912,0.00212518, 0.00037161,-0.00008933,0.10519944,-0.00444275,-0.00294535,0.00140330,- 0.00081643,0.00058713,-0.00034849,-0.00006001,0.00068480,-0.00021586,- 0.00066369,0.00154399,0.00084497,0.08490023,-0.20494245,-0.09453741,0. 01326456,-0.02344830,-0.01295776,0.00107748,-0.00096022,0.00123121,0.0 0009821,-0.00000377,-0.00005455,-0.00010439,0.00006096,0.00004552,0.00 009254,0.00054225,0.00063902,-0.09172431,0.22394383,0.00173285,0.00075 027,-0.00019861,-0.00038987,-0.00003352,0.00032787,-0.00197840,-0.0000 0665,0.00044273,-0.00458212,0.00687667,0.00221553,0.05182148,-0.096168 01,-0.10423666,-0.00512040,0.01180145,0.00457886,-0.00030284,0.0004216 8,-0.00043915,-0.00000361,-0.00001098,-0.00001936,-0.00014072,0.000405 78,0.00039534,0.00015193,0.00068191,0.00111445,-0.05512226,0.10237967, 0.11164573,-0.01259089,-0.00283958,0.00519846,0.00162936,0.00388582,0. 00230571,0.00077882,0.00008621,-0.00043326,0.00114924,-0.00231859,0.00 170610,-0.00797516,0.00184237,0.00155912,-0.31803589,0.00523176,0.0717 5841,0.00057010,0.00007181,-0.00207183,-0.00091832,-0.00016854,0.00023 943,-0.00017079,0.00002613,-0.00033952,-0.00022625,-0.00001528,-0.0001 1020,0.00084449,-0.00016133,-0.00033212,0.33627902,0.02955520,0.003210 28,-0.00715753,0.00102954,-0.00408426,0.00184638,0.00047774,-0.0005605 7,-0.00037304,-0.00051937,-0.00469608,0.00308485,-0.02537328,0.0029769 6,0.00419062,0.00065020,-0.05637167,0.00455464,-0.00051980,0.00103436, -0.00106922,0.00139742,0.00008016,-0.00042696,-0.00003377,0.00036185,- 0.00025884,-0.00024515,0.00011462,-0.00012035,0.00045806,0.00133170,-0 .00078994,-0.00510695,0.05687152,0.00171801,-0.00072931,0.00510694,0.0 0181267,0.00163789,0.01064110,0.00011987,0.00108215,-0.00088450,0.0013 0844,0.00055504,0.00041429,0.00642362,-0.00350842,0.00200746,0.0722437 9,0.00553650,-0.05294151,-0.00208321,-0.00099354,-0.00646812,-0.000497 17,-0.00009812,0.00042931,-0.00033487,0.00017663,-0.00151850,-0.000831 26,-0.00001066,0.00001706,-0.00019743,0.00050813,0.00049999,-0.0795298 5,-0.00390279,0.04283763,0.00027344,-0.00082316,0.00030402,-0.00015859 ,0.00084027,0.00205882,0.00180785,-0.00122305,0.00029107,-0.00633157,0 .00130206,-0.03384071,-0.05417014,0.00457836,-0.03266278,0.00401199,-0 .00162443,0.01330628,-0.00029452,-0.00018747,-0.00116005,0.00003010,0. 00005160,-0.00013826,-0.00022260,0.00021145,-0.00084163,-0.00742928,0. 00076319,-0.00166241,0.00229311,-0.00194728,0.01395883,-0.00067535,-0. 00007377,-0.00097085,0.05874767,-0.00240702,-0.00142377,0.00102921,-0. 00088586,0.00058610,0.00110666,-0.00003367,0.00033696,-0.00078857,-0.0 0042563,-0.00008723,0.00005497,0.00758550,-0.05029950,0.03090073,0.004 43401,-0.00934285,0.02980256,-0.00051090,-0.00053428,-0.00238765,0.000 09633,-0.00001981,-0.00004890,0.00001529,0.00011716,0.00001847,-0.0007 0933,0.00125995,0.00013448,-0.00435896,0.00361917,-0.02616960,-0.00064 207,-0.00033359,-0.00021221,-0.00175807,0.05563213,0.00403612,-0.00195 696,0.00019929,-0.00249847,-0.00089400,0.00031653,-0.00009627,0.001500 05,-0.00047908,-0.00191937,-0.00031765,-0.00602837,-0.03832816,0.02392 704,-0.27898943,0.00125479,0.00914041,-0.00745774,0.00006376,0.0001963 5,0.00035060,-0.00005106,0.00003764,0.00003336,-0.00010913,0.00011727, 0.00001088,-0.00163001,-0.00009889,0.00149517,-0.00205363,0.00093259,- 0.01622066,0.00020115,0.00080987,-0.00055690,0.04121106,-0.03278516,0. 30615194,-0.00038333,-0.00022620,-0.00037286,-0.00158330,0.00284701,0. 00104606,0.00748913,0.01175105,-0.00945987,-0.09755262,-0.08439648,0.0 5633778,-0.01534577,-0.02638317,0.01555003,-0.00612112,0.00317747,-0.0 0176106,0.00019364,-0.00009555,0.00012687,0.00058338,0.00040861,0.0008 6590,0.00083997,-0.00045945,-0.00018404,0.00239212,0.00428557,-0.00227 495,0.00009417,0.00048717,0.00030725,-0.00065836,-0.00169606,0.0008182 3,0.00211789,-0.00039963,-0.00008080,0.10793420,0.00081216,0.00059571, 0.00034156,0.00449694,-0.00314951,-0.00128572,-0.01395437,-0.02330843, 0.01439182,-0.08391404,-0.19339531,0.09792966,0.00069851,0.00157632,-0 .00103015,0.00007026,0.00064746,0.00023057,-0.00010120,0.00000214,0.00 005175,-0.00111420,-0.00102544,-0.00121702,0.00015349,0.00134766,-0.00 054451,0.00262822,0.00464220,-0.00187083,-0.00047397,-0.00001373,-0.00 013871,0.00010824,0.00006472,-0.00004129,-0.00010968,0.00048957,-0.000 60857,0.09069967,0.21152666,-0.00042718,0.00002702,0.00031045,0.001515 05,-0.00064021,-0.00010388,-0.00465570,-0.01043320,0.00446015,0.057205 49,0.09954729,-0.11324613,-0.00471596,-0.00676835,0.00257548,-0.001981 19,0.00002571,0.00043165,0.00000117,0.00001007,-0.00002231,-0.00025810 ,-0.00039003,-0.00036351,-0.00032783,0.00075565,0.00048855,0.01423624, 0.02498764,-0.01734270,0.00033155,0.00012964,-0.00010607,-0.00015160,- 0.00038769,0.00041575,0.00014659,-0.00065497,0.00117442,-0.06091855,-0 .10620856,0.12132814||0.00002452,-0.00003383,0.00005139,-0.00002504,-0 .00003581,-0.00004977,0.00009014,0.00004707,0.00000161,-0.00005489,-0. 00003493,-0.00006919,0.00005439,-0.00003250,0.00007075,-0.00008942,0.0 0004829,-0.00000382,-0.00000594,0.00001191,-0.00000950,0.00000613,0.00 001225,0.00000894,-0.00002422,-0.00001738,0.00000896,0.00001213,0.0000 1373,0.00001552,0.00000054,0.00001270,-0.00001656,0.00002396,-0.000018 14,-0.00000814,-0.00001193,0.00001317,-0.00001614,-0.00000034,0.000013 46,0.00001595|||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 13:56:56 2016.