Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3652. 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. 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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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cyclohexadiene_opt.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- cyclohexadiene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15929 1.085 0.51592 C 0.29428 3.40728 -0.44835 C -1.0132 3.51169 -0.10604 C -1.73808 2.31067 0.53349 H -1.62915 0.2583 1.00654 H 0.78954 4.21606 -0.94381 H -1.53781 4.43 -0.2685 H -2.70165 2.44174 0.97987 C 1.06667 2.12682 -0.08762 H 1.91603 2.01341 -0.72842 H 1.3915 2.21048 0.92844 C 0.16332 0.88817 -0.2445 H 0.68533 0.03457 0.13466 H -0.06763 0.73832 -1.27848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3556 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.5383 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.5383 estimate D2E/DX2 ! ! R7 R(3,4) 1.5417 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(4,1,12) 119.2886 estimate D2E/DX2 ! ! A3 A(5,1,12) 120.3553 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.3409 estimate D2E/DX2 ! ! A5 A(3,2,9) 119.2886 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.3553 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0436 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0688 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.8834 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0436 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0688 estimate D2E/DX2 ! ! A13 A(2,9,10) 110.2656 estimate D2E/DX2 ! ! A14 A(2,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(2,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6117 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.722 estimate D2E/DX2 ! ! A19 A(1,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.2656 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.0614 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.6117 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.722 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 176.4621 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -4.2843 estimate D2E/DX2 ! ! D3 D(12,1,4,3) -4.9542 estimate D2E/DX2 ! ! D4 D(12,1,4,8) 174.2995 estimate D2E/DX2 ! ! D5 D(4,1,12,9) 37.3331 estimate D2E/DX2 ! ! D6 D(4,1,12,13) 157.4415 estimate D2E/DX2 ! ! D7 D(4,1,12,14) -82.7473 estimate D2E/DX2 ! ! D8 D(5,1,12,9) -144.0834 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -23.975 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 95.8362 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 176.4621 estimate D2E/DX2 ! ! D12 D(6,2,3,7) -4.2843 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -4.9542 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 174.2995 estimate D2E/DX2 ! ! D15 D(3,2,9,10) 157.4415 estimate D2E/DX2 ! ! D16 D(3,2,9,11) -82.7473 estimate D2E/DX2 ! ! D17 D(3,2,9,12) 37.3331 estimate D2E/DX2 ! ! D18 D(6,2,9,10) -23.975 estimate D2E/DX2 ! ! D19 D(6,2,9,11) 95.8362 estimate D2E/DX2 ! ! D20 D(6,2,9,12) -144.0834 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -12.8327 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 167.9138 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 167.9138 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -11.3396 estimate D2E/DX2 ! ! D25 D(2,9,12,1) -51.5413 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -172.6366 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 67.5379 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -172.6366 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 66.2681 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -53.5574 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 67.5379 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -53.5574 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -173.3829 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 -1.159292 1.085001 0.515921 2 6 0 0.294275 3.407275 -0.448346 3 6 0 -1.013201 3.511694 -0.106036 4 6 0 -1.738083 2.310671 0.533485 5 1 0 -1.629152 0.258303 1.006536 6 1 0 0.789537 4.216061 -0.943807 7 1 0 -1.537808 4.430005 -0.268501 8 1 0 -2.701650 2.441736 0.979873 9 6 0 1.066673 2.126824 -0.087621 10 1 0 1.916034 2.013411 -0.728421 11 1 0 1.391499 2.210476 0.928445 12 6 0 0.163315 0.888173 -0.244502 13 1 0 0.685330 0.034569 0.134657 14 1 0 -0.067631 0.738322 -1.278479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904416 0.000000 3 C 2.509386 1.355572 0.000000 4 C 1.355572 2.509386 1.541719 0.000000 5 H 1.070000 3.966394 3.493103 2.108994 0.000000 6 H 3.966394 1.070000 2.108994 3.493103 5.031674 7 H 3.456536 2.105908 1.070000 2.274833 4.363159 8 H 2.105908 3.456536 2.274833 1.070000 2.432764 9 C 2.530727 1.538270 2.498816 2.878581 3.457748 10 H 3.444991 2.156710 3.348527 3.877285 4.319585 11 H 2.818405 2.128798 2.923338 3.155997 3.597417 12 C 1.538270 2.530727 2.878581 2.498816 2.274812 13 H 2.156710 3.444991 3.877285 3.348527 2.483355 14 H 2.128798 2.818405 3.155997 2.923338 2.808925 6 7 8 9 10 6 H 0.000000 7 H 2.432764 0.000000 8 H 4.363159 2.620339 0.000000 9 C 2.274812 3.481476 3.929245 0.000000 10 H 2.483355 4.240338 4.942138 1.070000 0.000000 11 H 2.808925 3.865207 4.099999 1.070000 1.749050 12 C 3.457748 3.929245 3.481476 1.541079 2.138308 13 H 4.319585 4.942138 4.240338 2.138308 2.485025 14 H 3.597417 4.099999 3.865207 2.152377 2.421434 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 2.421434 1.070000 0.000000 14 H 3.027674 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 1.451492 0.100160 2 6 0 -0.045588 -1.451492 0.100160 3 6 0 0.045588 -0.769511 1.268134 4 6 0 -0.045588 0.769511 1.268134 5 1 0 -0.073076 2.514775 0.084431 6 1 0 0.073076 -2.514775 0.084431 7 1 0 0.168618 -1.299274 2.189608 8 1 0 -0.168618 1.299274 2.189608 9 6 0 -0.353965 -0.684427 -1.197064 10 1 0 -0.018506 -1.242375 -2.046218 11 1 0 -1.413013 -0.543227 -1.255195 12 6 0 0.353965 0.684427 -1.197064 13 1 0 0.018506 1.242375 -2.046218 14 1 0 1.413013 0.543227 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 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 217.1701769764 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.410043626 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 -10.18192 -10.18192 -10.17940 Alpha occ. eigenvalues -- -10.17919 -0.82213 -0.73218 -0.72969 -0.61469 Alpha occ. eigenvalues -- -0.57715 -0.49735 -0.49561 -0.44093 -0.41208 Alpha occ. eigenvalues -- -0.40441 -0.38406 -0.36990 -0.32699 -0.31226 Alpha occ. eigenvalues -- -0.29024 -0.20880 Alpha virt. eigenvalues -- -0.01616 0.07913 0.10773 0.14546 0.14601 Alpha virt. eigenvalues -- 0.16434 0.16929 0.17186 0.19716 0.21287 Alpha virt. eigenvalues -- 0.22138 0.24483 0.26869 0.33252 0.37307 Alpha virt. eigenvalues -- 0.45562 0.49069 0.53781 0.55743 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59217 0.61215 0.63264 0.63327 Alpha virt. eigenvalues -- 0.64274 0.66280 0.72868 0.73252 0.76591 Alpha virt. eigenvalues -- 0.82451 0.85376 0.86770 0.88287 0.89691 Alpha virt. eigenvalues -- 0.92234 0.93205 0.94313 0.96097 0.98004 Alpha virt. eigenvalues -- 1.03997 1.06319 1.11863 1.15228 1.27199 Alpha virt. eigenvalues -- 1.32781 1.40396 1.42801 1.49671 1.51051 Alpha virt. eigenvalues -- 1.54125 1.64477 1.68536 1.71331 1.83420 Alpha virt. eigenvalues -- 1.88968 1.89898 1.91478 1.95036 1.99412 Alpha virt. eigenvalues -- 2.04559 2.04819 2.14943 2.19571 2.19682 Alpha virt. eigenvalues -- 2.22805 2.30780 2.39361 2.41074 2.49749 Alpha virt. eigenvalues -- 2.51184 2.54395 2.58958 2.66925 2.67887 Alpha virt. eigenvalues -- 2.73244 2.90225 3.09371 4.07989 4.16443 Alpha virt. eigenvalues -- 4.17695 4.38393 4.38683 4.57504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945377 -0.036451 -0.029819 0.657582 0.362913 0.000301 2 C -0.036451 4.945377 0.657582 -0.029819 0.000301 0.362913 3 C -0.029819 0.657582 4.854519 0.419265 0.004429 -0.037840 4 C 0.657582 -0.029819 0.419265 4.854519 -0.037840 0.004429 5 H 0.362913 0.000301 0.004429 -0.037840 0.595540 0.000014 6 H 0.000301 0.362913 -0.037840 0.004429 0.000014 0.595540 7 H 0.004690 -0.050633 0.361654 -0.043632 -0.000141 -0.007607 8 H -0.050633 0.004690 -0.043632 0.361654 -0.007607 -0.000141 9 C -0.029775 0.371284 -0.038216 -0.023949 0.003386 -0.048639 10 H 0.004356 -0.029927 0.003812 0.000769 -0.000157 -0.004266 11 H 0.001916 -0.039710 -0.007973 0.003634 0.000203 0.002927 12 C 0.371284 -0.029775 -0.023949 -0.038216 -0.048639 0.003386 13 H -0.029927 0.004356 0.000769 0.003812 -0.004266 -0.000157 14 H -0.039710 0.001916 0.003634 -0.007973 0.002927 0.000203 7 8 9 10 11 12 1 C 0.004690 -0.050633 -0.029775 0.004356 0.001916 0.371284 2 C -0.050633 0.004690 0.371284 -0.029927 -0.039710 -0.029775 3 C 0.361654 -0.043632 -0.038216 0.003812 -0.007973 -0.023949 4 C -0.043632 0.361654 -0.023949 0.000769 0.003634 -0.038216 5 H -0.000141 -0.007607 0.003386 -0.000157 0.000203 -0.048639 6 H -0.007607 -0.000141 -0.048639 -0.004266 0.002927 0.003386 7 H 0.607894 -0.003169 0.006188 -0.000158 -0.000160 -0.000029 8 H -0.003169 0.607894 -0.000029 0.000009 -0.000009 0.006188 9 C 0.006188 -0.000029 5.011253 0.365552 0.366784 0.385109 10 H -0.000158 0.000009 0.365552 0.597771 -0.034604 -0.036097 11 H -0.000160 -0.000009 0.366784 -0.034604 0.585723 -0.037953 12 C -0.000029 0.006188 0.385109 -0.036097 -0.037953 5.011253 13 H 0.000009 -0.000158 -0.036097 -0.001507 -0.005169 0.365552 14 H -0.000009 -0.000160 -0.037953 -0.005169 0.006807 0.366784 13 14 1 C -0.029927 -0.039710 2 C 0.004356 0.001916 3 C 0.000769 0.003634 4 C 0.003812 -0.007973 5 H -0.004266 0.002927 6 H -0.000157 0.000203 7 H 0.000009 -0.000009 8 H -0.000158 -0.000160 9 C -0.036097 -0.037953 10 H -0.001507 -0.005169 11 H -0.005169 0.006807 12 C 0.365552 0.366784 13 H 0.597771 -0.034604 14 H -0.034604 0.585723 Mulliken charges: 1 1 C -0.132104 2 C -0.132104 3 C -0.124235 4 C -0.124235 5 H 0.128937 6 H 0.128937 7 H 0.125101 8 H 0.125101 9 C -0.294899 10 H 0.139618 11 H 0.157582 12 C -0.294899 13 H 0.139618 14 H 0.157582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003167 2 C -0.003167 3 C 0.000866 4 C 0.000866 9 C 0.002301 12 C 0.002301 Electronic spatial extent (au): = 511.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3865 Tot= 0.3865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4842 YY= -34.2864 ZZ= -34.2447 XY= -0.4108 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8124 YY= 1.3854 ZZ= 1.4271 XY= -0.4108 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9186 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1737 XYZ= -0.4686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8407 YYYY= -295.2242 ZZZZ= -302.7668 XXXY= -9.4090 XXXZ= 0.0000 YYYX= -13.6390 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.8365 XXZZ= -66.2594 YYZZ= -100.7705 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8203 N-N= 2.171701769764D+02 E-N=-9.741295750022D+02 KE= 2.310561759557D+02 Symmetry A KE= 1.180433273851D+02 Symmetry B KE= 1.130128485707D+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 0.008849645 0.026612072 -0.011967335 2 6 -0.018803145 -0.019593428 0.013866326 3 6 0.003642091 -0.039142211 0.009692545 4 6 0.034690259 0.012112410 -0.017005834 5 1 -0.006110670 -0.011370850 0.002133231 6 1 0.008067363 0.009991102 -0.002506541 7 1 -0.009692882 0.008107769 -0.002597118 8 1 -0.009757130 0.005607277 0.006307914 9 6 -0.030202123 0.008206470 -0.020838035 10 1 0.016621285 -0.000526578 -0.007574038 11 1 0.009240489 0.000664317 0.018573618 12 6 -0.011546304 0.021232155 0.028803065 13 1 0.007423188 -0.016428222 0.002986681 14 1 -0.002422066 -0.005472283 -0.019874480 ------------------------------------------------------------------- Cartesian Forces: Max 0.039142211 RMS 0.015561146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037124701 RMS 0.007857317 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=-1.44906427D-02 EMin= 4.85562562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03300145 RMS(Int)= 0.00078958 Iteration 2 RMS(Cart)= 0.00071098 RMS(Int)= 0.00014758 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00014758 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01361 0.00000 -0.02609 -0.02612 2.53554 R2 2.02201 0.01245 0.00000 0.03218 0.03218 2.05419 R3 2.90691 -0.01143 0.00000 -0.03519 -0.03521 2.87169 R4 2.56166 -0.01361 0.00000 -0.02609 -0.02612 2.53554 R5 2.02201 0.01245 0.00000 0.03218 0.03218 2.05419 R6 2.90691 -0.01143 0.00000 -0.03519 -0.03521 2.87169 R7 2.91343 -0.03712 0.00000 -0.12999 -0.12999 2.78343 R8 2.02201 0.01210 0.00000 0.03130 0.03130 2.05330 R9 2.02201 0.01210 0.00000 0.03130 0.03130 2.05330 R10 2.02201 0.01778 0.00000 0.04598 0.04598 2.06799 R11 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 R12 2.91222 -0.00370 0.00000 -0.00761 -0.00751 2.90471 R13 2.02201 0.01778 0.00000 0.04598 0.04598 2.06799 R14 2.02201 0.02050 0.00000 0.05299 0.05299 2.07500 A1 2.10034 0.00072 0.00000 0.00239 0.00252 2.10286 A2 2.08198 0.00178 0.00000 0.01352 0.01318 2.09516 A3 2.10060 -0.00253 0.00000 -0.01617 -0.01603 2.08457 A4 2.10034 0.00072 0.00000 0.00239 0.00252 2.10286 A5 2.08198 0.00178 0.00000 0.01352 0.01318 2.09516 A6 2.10060 -0.00253 0.00000 -0.01617 -0.01603 2.08457 A7 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A8 2.09516 0.00246 0.00000 0.01876 0.01885 2.11401 A9 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07094 A10 2.09236 0.00264 0.00000 0.00575 0.00539 2.09775 A11 2.09516 0.00246 0.00000 0.01876 0.01885 2.11401 A12 2.09560 -0.00511 0.00000 -0.02474 -0.02465 2.07094 A13 1.92450 0.00239 0.00000 0.01285 0.01277 1.93727 A14 1.88603 0.00067 0.00000 0.00001 -0.00004 1.88599 A15 1.92926 -0.00439 0.00000 -0.00571 -0.00607 1.92319 A16 1.91346 -0.00279 0.00000 -0.02836 -0.02825 1.88522 A17 1.89563 0.00340 0.00000 0.02925 0.02918 1.92481 A18 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A19 1.92926 -0.00439 0.00000 -0.00571 -0.00607 1.92319 A20 1.92450 0.00239 0.00000 0.01285 0.01277 1.93727 A21 1.88603 0.00067 0.00000 0.00001 -0.00004 1.88599 A22 1.89563 0.00340 0.00000 0.02925 0.02918 1.92481 A23 1.91501 0.00066 0.00000 -0.00881 -0.00869 1.90632 A24 1.91346 -0.00279 0.00000 -0.02836 -0.02825 1.88522 D1 3.07984 0.00272 0.00000 0.06489 0.06513 -3.13821 D2 -0.07477 0.00140 0.00000 0.04432 0.04435 -0.03043 D3 -0.08647 0.00133 0.00000 0.05240 0.05261 -0.03386 D4 3.04210 0.00001 0.00000 0.03184 0.03182 3.07392 D5 0.65159 -0.00088 0.00000 -0.04376 -0.04377 0.60781 D6 2.74787 0.00209 0.00000 -0.00265 -0.00265 2.74522 D7 -1.44421 0.00051 0.00000 -0.02961 -0.02961 -1.47382 D8 -2.51473 -0.00222 0.00000 -0.05598 -0.05590 -2.57063 D9 -0.41844 0.00074 0.00000 -0.01487 -0.01478 -0.43322 D10 1.67266 -0.00084 0.00000 -0.04183 -0.04174 1.63092 D11 3.07984 0.00272 0.00000 0.06489 0.06513 -3.13821 D12 -0.07477 0.00140 0.00000 0.04432 0.04435 -0.03043 D13 -0.08647 0.00133 0.00000 0.05240 0.05261 -0.03386 D14 3.04210 0.00001 0.00000 0.03184 0.03182 3.07392 D15 2.74787 0.00209 0.00000 -0.00265 -0.00265 2.74522 D16 -1.44421 0.00051 0.00000 -0.02961 -0.02961 -1.47382 D17 0.65159 -0.00088 0.00000 -0.04376 -0.04377 0.60781 D18 -0.41844 0.00074 0.00000 -0.01487 -0.01478 -0.43322 D19 1.67266 -0.00084 0.00000 -0.04183 -0.04174 1.63092 D20 -2.51473 -0.00222 0.00000 -0.05598 -0.05590 -2.57063 D21 -0.22397 -0.00331 0.00000 -0.06300 -0.06257 -0.28654 D22 2.93065 -0.00205 0.00000 -0.04276 -0.04261 2.88804 D23 2.93065 -0.00205 0.00000 -0.04276 -0.04261 2.88804 D24 -0.19791 -0.00078 0.00000 -0.02252 -0.02266 -0.22057 D25 -0.89957 0.00375 0.00000 0.04782 0.04801 -0.85156 D26 -3.01308 0.00134 0.00000 0.01675 0.01679 -2.99629 D27 1.17876 0.00228 0.00000 0.03877 0.03890 1.21766 D28 -3.01308 0.00134 0.00000 0.01675 0.01679 -2.99629 D29 1.15660 -0.00106 0.00000 -0.01431 -0.01443 1.14216 D30 -0.93475 -0.00013 0.00000 0.00770 0.00768 -0.92707 D31 1.17876 0.00228 0.00000 0.03877 0.03890 1.21766 D32 -0.93475 -0.00013 0.00000 0.00770 0.00768 -0.92707 D33 -3.02610 0.00081 0.00000 0.02972 0.02979 -2.99631 Item Value Threshold Converged? Maximum Force 0.037125 0.000450 NO RMS Force 0.007857 0.000300 NO Maximum Displacement 0.111088 0.001800 NO RMS Displacement 0.033203 0.001200 NO Predicted change in Energy=-7.916795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149371 1.112584 0.503047 2 6 0 0.275130 3.386196 -0.433712 3 6 0 -1.024046 3.471954 -0.109546 4 6 0 -1.703964 2.333999 0.532555 5 1 0 -1.648509 0.268803 0.972646 6 1 0 0.782426 4.224225 -0.904868 7 1 0 -1.587303 4.384648 -0.283748 8 1 0 -2.671199 2.500521 0.998753 9 6 0 1.061399 2.129544 -0.099197 10 1 0 1.938997 2.032364 -0.745679 11 1 0 1.411404 2.213064 0.938211 12 6 0 0.162090 0.890035 -0.231687 13 1 0 0.679178 0.003761 0.148708 14 1 0 -0.066388 0.720822 -1.292281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841836 0.000000 3 C 2.440820 1.341752 0.000000 4 C 1.341752 2.440820 1.472930 0.000000 5 H 1.087028 3.923821 3.438208 2.112295 0.000000 6 H 3.923821 1.087028 2.112295 3.438208 5.007981 7 H 3.393705 2.118503 1.086561 2.210231 4.303772 8 H 2.118503 3.393705 2.210231 1.086561 2.455024 9 C 2.506873 1.519635 2.480172 2.843966 3.457573 10 H 3.455912 2.167634 3.355103 3.872471 4.351206 11 H 2.820991 2.132962 2.934965 3.143994 3.625521 12 C 1.519635 2.506873 2.843966 2.480172 2.261552 13 H 2.167634 3.455912 3.872471 3.355103 2.483395 14 H 2.132962 2.820991 3.143994 2.934965 2.799522 6 7 8 9 10 6 H 0.000000 7 H 2.455024 0.000000 8 H 4.303772 2.523802 0.000000 9 C 2.261552 3.483558 3.908377 0.000000 10 H 2.483395 4.263967 4.951376 1.094332 0.000000 11 H 2.799522 3.898872 4.093158 1.098041 1.773836 12 C 3.457573 3.908377 3.483558 1.537106 2.174052 13 H 4.351206 4.951376 4.263967 2.174052 2.549961 14 H 3.625521 4.093158 3.898872 2.163297 2.457741 11 12 13 14 11 H 0.000000 12 C 2.163297 0.000000 13 H 2.457741 1.094332 0.000000 14 H 3.063617 1.098041 1.773836 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 0.056614 1.419790 0.106933 2 6 0 -0.056614 -1.419790 0.106933 3 6 0 0.056614 -0.734286 1.254785 4 6 0 -0.056614 0.734286 1.254785 5 1 0 -0.023026 2.503884 0.101882 6 1 0 0.023026 -2.503884 0.101882 7 1 0 0.201299 -1.245742 2.202463 8 1 0 -0.201299 1.245742 2.202463 9 6 0 -0.346240 -0.686142 -1.191977 10 1 0 -0.021792 -1.274794 -2.055565 11 1 0 -1.432315 -0.543057 -1.267226 12 6 0 0.346240 0.686142 -1.191977 13 1 0 0.021792 1.274794 -2.055565 14 1 0 1.432315 0.543057 -1.267226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0790103 5.0420811 2.7084036 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 218.9426502634 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001548 Ang= 0.18 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418144004 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.002008457 -0.002124745 0.000557171 2 6 0.002426008 -0.001002188 -0.001403207 3 6 -0.003004331 -0.003615545 0.003048841 4 6 0.001652593 0.004568714 -0.002790948 5 1 -0.000393959 -0.001330400 -0.001393742 6 1 0.001450371 0.000585478 0.001192193 7 1 -0.000444679 0.000443669 -0.001079363 8 1 -0.000274663 0.000063571 0.001216604 9 6 -0.006494718 0.002328893 -0.005520789 10 1 0.001486621 0.000212424 0.000772288 11 1 0.003334506 -0.000445210 0.001974190 12 6 -0.002743033 0.004185046 0.007283225 13 1 0.000064591 -0.001306251 -0.001068238 14 1 0.000932236 -0.002563454 -0.002788226 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283225 RMS 0.002598811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002896874 RMS 0.001020996 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= -8.10D-03 DEPred=-7.92D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1142D-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 0.04173 0.05471 Eigenvalues --- 0.05949 0.08686 0.08848 0.08965 0.11683 Eigenvalues --- 0.15887 0.15987 0.15994 0.16117 0.20093 Eigenvalues --- 0.20493 0.22000 0.26937 0.27518 0.27803 Eigenvalues --- 0.28027 0.35890 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37547 0.50872 Eigenvalues --- 0.54048 RFO step: Lambda=-8.59146319D-04 EMin= 4.72856869D-03 Quartic linear search produced a step of 0.10866. Iteration 1 RMS(Cart)= 0.03366600 RMS(Int)= 0.00071805 Iteration 2 RMS(Cart)= 0.00079156 RMS(Int)= 0.00015126 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015126 ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53554 0.00227 -0.00284 0.00672 0.00394 2.53948 R2 2.05419 0.00061 0.00350 -0.00110 0.00239 2.05658 R3 2.87169 -0.00228 -0.00383 -0.00546 -0.00936 2.86233 R4 2.53554 0.00227 -0.00284 0.00672 0.00394 2.53948 R5 2.05419 0.00061 0.00350 -0.00110 0.00239 2.05658 R6 2.87169 -0.00228 -0.00383 -0.00546 -0.00936 2.86233 R7 2.78343 -0.00265 -0.01412 0.00116 -0.01284 2.77059 R8 2.05330 0.00078 0.00340 -0.00053 0.00287 2.05617 R9 2.05330 0.00078 0.00340 -0.00053 0.00287 2.05617 R10 2.06799 0.00072 0.00500 -0.00204 0.00296 2.07094 R11 2.07500 0.00290 0.00576 0.00379 0.00955 2.08455 R12 2.90471 0.00030 -0.00082 0.00313 0.00224 2.90695 R13 2.06799 0.00072 0.00500 -0.00204 0.00296 2.07094 R14 2.07500 0.00290 0.00576 0.00379 0.00955 2.08455 A1 2.10286 0.00140 0.00027 0.00517 0.00546 2.10833 A2 2.09516 -0.00090 0.00143 -0.00023 0.00071 2.09587 A3 2.08457 -0.00051 -0.00174 -0.00590 -0.00760 2.07697 A4 2.10286 0.00140 0.00027 0.00517 0.00546 2.10833 A5 2.09516 -0.00090 0.00143 -0.00023 0.00071 2.09587 A6 2.08457 -0.00051 -0.00174 -0.00590 -0.00760 2.07697 A7 2.09775 0.00042 0.00059 0.00667 0.00706 2.10481 A8 2.11401 -0.00046 0.00205 -0.00692 -0.00484 2.10917 A9 2.07094 0.00005 -0.00268 0.00079 -0.00186 2.06908 A10 2.09775 0.00042 0.00059 0.00667 0.00706 2.10481 A11 2.11401 -0.00046 0.00205 -0.00692 -0.00484 2.10917 A12 2.07094 0.00005 -0.00268 0.00079 -0.00186 2.06908 A13 1.93727 -0.00025 0.00139 -0.00175 -0.00026 1.93701 A14 1.88599 0.00039 0.00000 0.00592 0.00592 1.89190 A15 1.92319 0.00077 -0.00066 0.01871 0.01743 1.94062 A16 1.88522 -0.00115 -0.00307 -0.02260 -0.02572 1.85950 A17 1.92481 0.00060 0.00317 -0.00062 0.00259 1.92740 A18 1.90632 -0.00040 -0.00094 -0.00037 -0.00130 1.90502 A19 1.92319 0.00077 -0.00066 0.01871 0.01743 1.94062 A20 1.93727 -0.00025 0.00139 -0.00175 -0.00026 1.93701 A21 1.88599 0.00039 0.00000 0.00592 0.00592 1.89190 A22 1.92481 0.00060 0.00317 -0.00062 0.00259 1.92740 A23 1.90632 -0.00040 -0.00094 -0.00037 -0.00130 1.90502 A24 1.88522 -0.00115 -0.00307 -0.02260 -0.02572 1.85950 D1 -3.13821 0.00038 0.00708 0.02124 0.02845 -3.10976 D2 -0.03043 0.00072 0.00482 0.04004 0.04496 0.01453 D3 -0.03386 0.00007 0.00572 -0.00889 -0.00317 -0.03702 D4 3.07392 0.00040 0.00346 0.00991 0.01335 3.08727 D5 0.60781 -0.00065 -0.00476 -0.03800 -0.04280 0.56502 D6 2.74522 0.00047 -0.00029 -0.02709 -0.02745 2.71778 D7 -1.47382 -0.00085 -0.00322 -0.05197 -0.05523 -1.52905 D8 -2.57063 -0.00092 -0.00607 -0.06758 -0.07357 -2.64420 D9 -0.43322 0.00020 -0.00161 -0.05667 -0.05822 -0.49144 D10 1.63092 -0.00111 -0.00454 -0.08156 -0.08600 1.54491 D11 -3.13821 0.00038 0.00708 0.02124 0.02845 -3.10976 D12 -0.03043 0.00072 0.00482 0.04004 0.04496 0.01453 D13 -0.03386 0.00007 0.00572 -0.00889 -0.00317 -0.03702 D14 3.07392 0.00040 0.00346 0.00991 0.01335 3.08727 D15 2.74522 0.00047 -0.00029 -0.02709 -0.02745 2.71778 D16 -1.47382 -0.00085 -0.00322 -0.05197 -0.05523 -1.52905 D17 0.60781 -0.00065 -0.00476 -0.03800 -0.04280 0.56502 D18 -0.43322 0.00020 -0.00161 -0.05667 -0.05822 -0.49144 D19 1.63092 -0.00111 -0.00454 -0.08156 -0.08600 1.54491 D20 -2.57063 -0.00092 -0.00607 -0.06758 -0.07357 -2.64420 D21 -0.28654 0.00019 -0.00680 0.03532 0.02865 -0.25789 D22 2.88804 -0.00012 -0.00463 0.01713 0.01258 2.90061 D23 2.88804 -0.00012 -0.00463 0.01713 0.01258 2.90061 D24 -0.22057 -0.00043 -0.00246 -0.00105 -0.00350 -0.22407 D25 -0.85156 0.00015 0.00522 0.05425 0.05966 -0.79190 D26 -2.99629 -0.00045 0.00182 0.04420 0.04613 -2.95016 D27 1.21766 0.00084 0.00423 0.07242 0.07671 1.29437 D28 -2.99629 -0.00045 0.00182 0.04420 0.04613 -2.95016 D29 1.14216 -0.00106 -0.00157 0.03415 0.03261 1.17477 D30 -0.92707 0.00024 0.00083 0.06237 0.06319 -0.86388 D31 1.21766 0.00084 0.00423 0.07242 0.07671 1.29437 D32 -0.92707 0.00024 0.00083 0.06237 0.06319 -0.86388 D33 -2.99631 0.00153 0.00324 0.09059 0.09377 -2.90254 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.111070 0.001800 NO RMS Displacement 0.033571 0.001200 NO Predicted change in Energy=-5.884434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158355 1.112302 0.500609 2 6 0 0.273264 3.394129 -0.429205 3 6 0 -1.026246 3.475930 -0.096824 4 6 0 -1.711454 2.336855 0.521681 5 1 0 -1.677421 0.258914 0.932682 6 1 0 0.792671 4.247277 -0.861342 7 1 0 -1.588612 4.392041 -0.265350 8 1 0 -2.682972 2.502354 0.982851 9 6 0 1.057576 2.135090 -0.122714 10 1 0 1.917371 2.034981 -0.794814 11 1 0 1.465512 2.219018 0.898737 12 6 0 0.161679 0.887475 -0.207362 13 1 0 0.682421 0.014108 0.201351 14 1 0 -0.045588 0.662047 -1.267099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849706 0.000000 3 C 2.441541 1.343836 0.000000 4 C 1.343836 2.441541 1.466135 0.000000 5 H 1.088295 3.935668 3.439928 2.118471 0.000000 6 H 3.935668 1.088295 2.118471 3.439928 5.022640 7 H 3.395365 2.118788 1.088079 2.204154 4.304173 8 H 2.118788 3.395365 2.204154 1.088079 2.458998 9 C 2.518925 1.514681 2.478071 2.850173 3.480533 10 H 3.462593 2.164264 3.350881 3.872036 4.365912 11 H 2.875414 2.136767 2.963078 3.201433 3.704213 12 C 1.514681 2.518925 2.850173 2.478071 2.253237 13 H 2.164264 3.462593 3.872036 3.350881 2.482666 14 H 2.136767 2.875414 3.201433 2.963078 2.768471 6 7 8 9 10 6 H 0.000000 7 H 2.458998 0.000000 8 H 4.304173 2.515263 0.000000 9 C 2.253237 3.480874 3.917763 0.000000 10 H 2.482666 4.257697 4.953957 1.095896 0.000000 11 H 2.768471 3.924895 4.159000 1.103095 1.762431 12 C 3.480533 3.917763 3.480874 1.538292 2.178147 13 H 4.365912 4.953957 4.257697 2.178147 2.569314 14 H 3.704213 4.159000 3.924895 2.167128 2.441558 11 12 13 14 11 H 0.000000 12 C 2.167128 0.000000 13 H 2.441558 1.095896 0.000000 14 H 3.065686 1.103095 1.762431 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 0.050592 1.423955 0.110166 2 6 0 -0.050592 -1.423955 0.110166 3 6 0 0.050592 -0.731320 1.257298 4 6 0 -0.050592 0.731320 1.257298 5 1 0 0.005470 2.511314 0.109955 6 1 0 -0.005470 -2.511314 0.109955 7 1 0 0.193082 -1.242721 2.207077 8 1 0 -0.193082 1.242721 2.207077 9 6 0 -0.319081 -0.699838 -1.192842 10 1 0 0.040053 -1.284032 -2.047668 11 1 0 -1.410587 -0.599875 -1.317096 12 6 0 0.319081 0.699838 -1.192842 13 1 0 -0.040053 1.284032 -2.047668 14 1 0 1.410587 0.599875 -1.317096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0647810 5.0461048 2.6901361 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 218.7417510831 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004198 Ang= -0.48 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418794667 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000119573 -0.000274908 -0.000405131 2 6 0.000389960 -0.000084386 0.000307919 3 6 0.000060879 0.000347084 -0.000635402 4 6 -0.000142566 -0.000289483 0.000650987 5 1 0.000226965 0.000107529 -0.000392863 6 1 0.000067885 -0.000315440 0.000336609 7 1 0.000232826 -0.000073427 0.000010819 8 1 0.000135632 -0.000186389 -0.000081116 9 6 -0.001494100 0.000684887 -0.000234422 10 1 0.000036205 -0.000312646 0.000043108 11 1 0.000978865 0.000189119 -0.000008693 12 6 -0.001025834 0.001092028 0.000715191 13 1 0.000287786 0.000084186 -0.000104921 14 1 0.000125925 -0.000968154 -0.000202085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494100 RMS 0.000483555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812819 RMS 0.000257099 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= -6.51D-04 DEPred=-5.88D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4853D-01 9.0613D-01 Trust test= 1.11D+00 RLast= 3.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00807 0.00872 0.01278 0.01502 Eigenvalues --- 0.01615 0.01931 0.03721 0.04044 0.05414 Eigenvalues --- 0.05508 0.08935 0.09040 0.09441 0.11859 Eigenvalues --- 0.15713 0.15958 0.15998 0.16108 0.20283 Eigenvalues --- 0.20736 0.21999 0.26878 0.27418 0.27825 Eigenvalues --- 0.28836 0.36077 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37294 0.37868 0.50949 Eigenvalues --- 0.54126 RFO step: Lambda=-1.02938077D-04 EMin= 3.74308905D-03 Quartic linear search produced a step of 0.31915. Iteration 1 RMS(Cart)= 0.02324532 RMS(Int)= 0.00032462 Iteration 2 RMS(Cart)= 0.00034592 RMS(Int)= 0.00010412 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010412 ClnCor: largest displacement from symmetrization is 3.51D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53948 -0.00009 0.00126 -0.00164 -0.00033 2.53915 R2 2.05658 -0.00035 0.00076 -0.00157 -0.00081 2.05577 R3 2.86233 -0.00081 -0.00299 -0.00144 -0.00449 2.85784 R4 2.53948 -0.00009 0.00126 -0.00164 -0.00033 2.53915 R5 2.05658 -0.00035 0.00076 -0.00157 -0.00081 2.05577 R6 2.86233 -0.00081 -0.00299 -0.00144 -0.00449 2.85784 R7 2.77059 0.00064 -0.00410 0.00449 0.00050 2.77109 R8 2.05617 -0.00018 0.00092 -0.00112 -0.00020 2.05597 R9 2.05617 -0.00018 0.00092 -0.00112 -0.00020 2.05597 R10 2.07094 0.00003 0.00094 -0.00030 0.00065 2.07159 R11 2.08455 0.00037 0.00305 -0.00067 0.00238 2.08692 R12 2.90695 -0.00007 0.00072 0.00027 0.00091 2.90786 R13 2.07094 0.00003 0.00094 -0.00030 0.00065 2.07159 R14 2.08455 0.00037 0.00305 -0.00067 0.00238 2.08692 A1 2.10833 0.00024 0.00174 -0.00105 0.00077 2.10910 A2 2.09587 0.00001 0.00023 0.00313 0.00306 2.09893 A3 2.07697 -0.00024 -0.00242 -0.00169 -0.00403 2.07295 A4 2.10833 0.00024 0.00174 -0.00105 0.00077 2.10910 A5 2.09587 0.00001 0.00023 0.00313 0.00306 2.09893 A6 2.07697 -0.00024 -0.00242 -0.00169 -0.00403 2.07295 A7 2.10481 -0.00013 0.00225 -0.00037 0.00177 2.10658 A8 2.10917 -0.00009 -0.00155 -0.00068 -0.00220 2.10697 A9 2.06908 0.00023 -0.00059 0.00088 0.00031 2.06940 A10 2.10481 -0.00013 0.00225 -0.00037 0.00177 2.10658 A11 2.10917 -0.00009 -0.00155 -0.00068 -0.00220 2.10697 A12 2.06908 0.00023 -0.00059 0.00088 0.00031 2.06940 A13 1.93701 0.00013 -0.00008 -0.00086 -0.00078 1.93624 A14 1.89190 -0.00007 0.00189 -0.00046 0.00138 1.89329 A15 1.94062 0.00017 0.00556 0.00473 0.00985 1.95047 A16 1.85950 -0.00027 -0.00821 -0.00157 -0.00982 1.84968 A17 1.92740 -0.00026 0.00083 -0.00793 -0.00702 1.92038 A18 1.90502 0.00029 -0.00041 0.00610 0.00570 1.91073 A19 1.94062 0.00017 0.00556 0.00473 0.00985 1.95047 A20 1.93701 0.00013 -0.00008 -0.00086 -0.00078 1.93624 A21 1.89190 -0.00007 0.00189 -0.00046 0.00138 1.89329 A22 1.92740 -0.00026 0.00083 -0.00793 -0.00702 1.92038 A23 1.90502 0.00029 -0.00041 0.00610 0.00570 1.91073 A24 1.85950 -0.00027 -0.00821 -0.00157 -0.00982 1.84968 D1 -3.10976 -0.00008 0.00908 -0.00001 0.00911 -3.10065 D2 0.01453 -0.00007 0.01435 -0.01176 0.00264 0.01717 D3 -0.03702 0.00001 -0.00101 0.00666 0.00565 -0.03138 D4 3.08727 0.00001 0.00426 -0.00508 -0.00082 3.08644 D5 0.56502 -0.00011 -0.01366 -0.01668 -0.03035 0.53467 D6 2.71778 -0.00023 -0.00876 -0.02413 -0.03291 2.68486 D7 -1.52905 -0.00053 -0.01763 -0.02679 -0.04440 -1.57346 D8 -2.64420 -0.00001 -0.02348 -0.01011 -0.03356 -2.67776 D9 -0.49144 -0.00013 -0.01858 -0.01755 -0.03612 -0.52756 D10 1.54491 -0.00043 -0.02745 -0.02021 -0.04761 1.49730 D11 -3.10976 -0.00008 0.00908 -0.00001 0.00911 -3.10065 D12 0.01453 -0.00007 0.01435 -0.01176 0.00264 0.01717 D13 -0.03702 0.00001 -0.00101 0.00666 0.00565 -0.03138 D14 3.08727 0.00001 0.00426 -0.00508 -0.00082 3.08644 D15 2.71778 -0.00023 -0.00876 -0.02413 -0.03291 2.68486 D16 -1.52905 -0.00053 -0.01763 -0.02679 -0.04440 -1.57346 D17 0.56502 -0.00011 -0.01366 -0.01668 -0.03035 0.53467 D18 -0.49144 -0.00013 -0.01858 -0.01755 -0.03612 -0.52756 D19 1.54491 -0.00043 -0.02745 -0.02021 -0.04761 1.49730 D20 -2.64420 -0.00001 -0.02348 -0.01011 -0.03356 -2.67776 D21 -0.25789 0.00002 0.00914 -0.00105 0.00812 -0.24977 D22 2.90061 0.00002 0.00401 0.01044 0.01448 2.91509 D23 2.90061 0.00002 0.00401 0.01044 0.01448 2.91509 D24 -0.22407 0.00002 -0.00112 0.02194 0.02084 -0.20323 D25 -0.79190 -0.00001 0.01904 0.02058 0.03970 -0.75221 D26 -2.95016 -0.00011 0.01472 0.02399 0.03879 -2.91137 D27 1.29437 0.00019 0.02448 0.02685 0.05136 1.34573 D28 -2.95016 -0.00011 0.01472 0.02399 0.03879 -2.91137 D29 1.17477 -0.00022 0.01041 0.02741 0.03788 1.21265 D30 -0.86388 0.00009 0.02017 0.03027 0.05045 -0.81343 D31 1.29437 0.00019 0.02448 0.02685 0.05136 1.34573 D32 -0.86388 0.00009 0.02017 0.03027 0.05045 -0.81343 D33 -2.90254 0.00039 0.02993 0.03313 0.06303 -2.83951 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.075163 0.001800 NO RMS Displacement 0.023234 0.001200 NO Predicted change in Energy=-9.250330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165549 1.112174 0.494012 2 6 0 0.272836 3.399631 -0.421153 3 6 0 -1.026913 3.480116 -0.090091 4 6 0 -1.717182 2.337179 0.516168 5 1 0 -1.692272 0.255723 0.909358 6 1 0 0.796892 4.257963 -0.835990 7 1 0 -1.584062 4.401552 -0.245722 8 1 0 -2.695218 2.498270 0.964692 9 6 0 1.055433 2.137625 -0.134884 10 1 0 1.896412 2.031984 -0.830106 11 1 0 1.501913 2.223369 0.871544 12 6 0 0.161724 0.886419 -0.194791 13 1 0 0.687584 0.028244 0.239656 14 1 0 -0.031753 0.622272 -1.249489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852882 0.000000 3 C 2.442856 1.343662 0.000000 4 C 1.343662 2.442856 1.466399 0.000000 5 H 1.087868 3.939044 3.440685 2.118414 0.000000 6 H 3.939044 1.087868 2.118414 3.440685 5.025943 7 H 3.397406 2.117237 1.087970 2.204503 4.305091 8 H 2.117237 3.397406 2.204503 1.087970 2.457230 9 C 2.525831 1.512306 2.477994 2.855011 3.490255 10 H 3.460483 2.161875 3.345227 3.868289 4.365717 11 H 2.914213 2.136654 2.983139 3.240651 3.751784 12 C 1.512306 2.525831 2.855011 2.477994 2.248160 13 H 2.161875 3.460483 3.868289 3.345227 2.482733 14 H 2.136654 2.914213 3.240651 2.983139 2.748144 6 7 8 9 10 6 H 0.000000 7 H 2.457230 0.000000 8 H 4.305091 2.514409 0.000000 9 C 2.248160 3.479165 3.925114 0.000000 10 H 2.482733 4.250889 4.951948 1.096238 0.000000 11 H 2.748144 3.939037 4.207156 1.104352 1.757233 12 C 3.490255 3.925114 3.479165 1.538773 2.173726 13 H 4.365717 4.951948 4.250889 2.173726 2.573059 14 H 3.751784 4.207156 3.939037 2.172697 2.425075 11 12 13 14 11 H 0.000000 12 C 2.172697 0.000000 13 H 2.425075 1.096238 0.000000 14 H 3.068293 1.104352 1.757233 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 0.048914 1.425602 0.112617 2 6 0 -0.048914 -1.425602 0.112617 3 6 0 0.048914 -0.731566 1.258990 4 6 0 -0.048914 0.731566 1.258990 5 1 0 0.014620 2.512929 0.114269 6 1 0 -0.014620 -2.512929 0.114269 7 1 0 0.180334 -1.244204 2.209575 8 1 0 -0.180334 1.244204 2.209575 9 6 0 -0.302703 -0.707337 -1.193811 10 1 0 0.089151 -1.283437 -2.040155 11 1 0 -1.393866 -0.640892 -1.350470 12 6 0 0.302703 0.707337 -1.193811 13 1 0 -0.089151 1.283437 -2.040155 14 1 0 1.393866 0.640892 -1.350470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569498 5.0458038 2.6791602 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 218.6321583890 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002955 Ang= -0.34 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418900610 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000011965 0.000255111 -0.000190563 2 6 -0.000190820 -0.000112119 0.000229252 3 6 0.000394947 0.000625843 0.000008532 4 6 -0.000457531 -0.000581713 0.000003408 5 1 0.000064991 0.000027413 0.000072817 6 1 -0.000023562 -0.000056626 -0.000080722 7 1 0.000045321 -0.000121527 0.000016979 8 1 0.000121311 0.000004027 -0.000048770 9 6 0.000358194 0.000272058 0.000310301 10 1 -0.000027249 -0.000018438 -0.000126279 11 1 -0.000120502 0.000026704 -0.000347391 12 6 -0.000218456 -0.000370594 -0.000336961 13 1 0.000040088 0.000009385 0.000123829 14 1 0.000025232 0.000040476 0.000365568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625843 RMS 0.000231785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431366 RMS 0.000106047 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= -1.06D-04 DEPred=-9.25D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4270D+00 5.9662D-01 Trust test= 1.15D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00289 0.00803 0.00868 0.01277 0.01501 Eigenvalues --- 0.01714 0.01928 0.03664 0.03975 0.05379 Eigenvalues --- 0.05651 0.09036 0.09142 0.09499 0.11945 Eigenvalues --- 0.15723 0.15954 0.15997 0.16136 0.20414 Eigenvalues --- 0.20984 0.21999 0.26966 0.27501 0.27835 Eigenvalues --- 0.28869 0.36611 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37338 0.37901 0.50987 Eigenvalues --- 0.54233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.36247773D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17129 -0.17129 Iteration 1 RMS(Cart)= 0.00800644 RMS(Int)= 0.00003701 Iteration 2 RMS(Cart)= 0.00003803 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 ClnCor: largest displacement from symmetrization is 3.90D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53915 -0.00014 -0.00006 -0.00038 -0.00043 2.53873 R2 2.05577 -0.00003 -0.00014 0.00009 -0.00004 2.05573 R3 2.85784 -0.00005 -0.00077 0.00028 -0.00050 2.85735 R4 2.53915 -0.00014 -0.00006 -0.00038 -0.00043 2.53873 R5 2.05577 -0.00003 -0.00014 0.00009 -0.00004 2.05573 R6 2.85784 -0.00005 -0.00077 0.00028 -0.00050 2.85735 R7 2.77109 0.00043 0.00009 0.00092 0.00102 2.77211 R8 2.05597 -0.00013 -0.00004 -0.00029 -0.00032 2.05564 R9 2.05597 -0.00013 -0.00004 -0.00029 -0.00032 2.05564 R10 2.07159 0.00006 0.00011 0.00024 0.00035 2.07194 R11 2.08692 -0.00036 0.00041 -0.00116 -0.00075 2.08617 R12 2.90786 0.00026 0.00016 0.00132 0.00146 2.90932 R13 2.07159 0.00006 0.00011 0.00024 0.00035 2.07194 R14 2.08692 -0.00036 0.00041 -0.00116 -0.00075 2.08617 A1 2.10910 -0.00004 0.00013 -0.00083 -0.00067 2.10842 A2 2.09893 0.00011 0.00052 0.00174 0.00221 2.10114 A3 2.07295 -0.00007 -0.00069 -0.00079 -0.00145 2.07149 A4 2.10910 -0.00004 0.00013 -0.00083 -0.00067 2.10842 A5 2.09893 0.00011 0.00052 0.00174 0.00221 2.10114 A6 2.07295 -0.00007 -0.00069 -0.00079 -0.00145 2.07149 A7 2.10658 -0.00006 0.00030 0.00035 0.00062 2.10720 A8 2.10697 0.00005 -0.00038 0.00022 -0.00015 2.10682 A9 2.06940 0.00001 0.00005 -0.00042 -0.00036 2.06903 A10 2.10658 -0.00006 0.00030 0.00035 0.00062 2.10720 A11 2.10697 0.00005 -0.00038 0.00022 -0.00015 2.10682 A12 2.06940 0.00001 0.00005 -0.00042 -0.00036 2.06903 A13 1.93624 0.00004 -0.00013 -0.00060 -0.00070 1.93554 A14 1.89329 -0.00007 0.00024 -0.00092 -0.00068 1.89260 A15 1.95047 -0.00002 0.00169 0.00130 0.00291 1.95338 A16 1.84968 0.00002 -0.00168 0.00075 -0.00094 1.84874 A17 1.92038 -0.00002 -0.00120 -0.00020 -0.00138 1.91900 A18 1.91073 0.00005 0.00098 -0.00038 0.00060 1.91133 A19 1.95047 -0.00002 0.00169 0.00130 0.00291 1.95338 A20 1.93624 0.00004 -0.00013 -0.00060 -0.00070 1.93554 A21 1.89329 -0.00007 0.00024 -0.00092 -0.00068 1.89260 A22 1.92038 -0.00002 -0.00120 -0.00020 -0.00138 1.91900 A23 1.91073 0.00005 0.00098 -0.00038 0.00060 1.91133 A24 1.84968 0.00002 -0.00168 0.00075 -0.00094 1.84874 D1 -3.10065 -0.00013 0.00156 -0.00750 -0.00594 -3.10659 D2 0.01717 -0.00003 0.00045 -0.00011 0.00035 0.01751 D3 -0.03138 -0.00009 0.00097 -0.00561 -0.00464 -0.03602 D4 3.08644 0.00001 -0.00014 0.00178 0.00164 3.08809 D5 0.53467 -0.00004 -0.00520 -0.00389 -0.00910 0.52557 D6 2.68486 -0.00005 -0.00564 -0.00366 -0.00930 2.67556 D7 -1.57346 -0.00004 -0.00761 -0.00362 -0.01122 -1.58468 D8 -2.67776 0.00000 -0.00575 -0.00205 -0.00780 -2.68556 D9 -0.52756 -0.00001 -0.00619 -0.00181 -0.00801 -0.53557 D10 1.49730 0.00000 -0.00816 -0.00178 -0.00993 1.48738 D11 -3.10065 -0.00013 0.00156 -0.00750 -0.00594 -3.10659 D12 0.01717 -0.00003 0.00045 -0.00011 0.00035 0.01751 D13 -0.03138 -0.00009 0.00097 -0.00561 -0.00464 -0.03602 D14 3.08644 0.00001 -0.00014 0.00178 0.00164 3.08809 D15 2.68486 -0.00005 -0.00564 -0.00366 -0.00930 2.67556 D16 -1.57346 -0.00004 -0.00761 -0.00362 -0.01122 -1.58468 D17 0.53467 -0.00004 -0.00520 -0.00389 -0.00910 0.52557 D18 -0.52756 -0.00001 -0.00619 -0.00181 -0.00801 -0.53557 D19 1.49730 0.00000 -0.00816 -0.00178 -0.00993 1.48738 D20 -2.67776 0.00000 -0.00575 -0.00205 -0.00780 -2.68556 D21 -0.24977 0.00014 0.00139 0.01086 0.01226 -0.23751 D22 2.91509 0.00004 0.00248 0.00362 0.00610 2.92120 D23 2.91509 0.00004 0.00248 0.00362 0.00610 2.92120 D24 -0.20323 -0.00006 0.00357 -0.00362 -0.00005 -0.20328 D25 -0.75221 0.00011 0.00680 0.00888 0.01568 -0.73653 D26 -2.91137 0.00009 0.00664 0.00887 0.01553 -2.89584 D27 1.34573 0.00005 0.00880 0.00830 0.01710 1.36283 D28 -2.91137 0.00009 0.00664 0.00887 0.01553 -2.89584 D29 1.21265 0.00006 0.00649 0.00887 0.01537 1.22802 D30 -0.81343 0.00002 0.00864 0.00830 0.01694 -0.79649 D31 1.34573 0.00005 0.00880 0.00830 0.01710 1.36283 D32 -0.81343 0.00002 0.00864 0.00830 0.01694 -0.79649 D33 -2.83951 -0.00002 0.01080 0.00772 0.01852 -2.82100 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.026108 0.001800 NO RMS Displacement 0.008004 0.001200 NO Predicted change in Energy=-8.521760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168057 1.112262 0.490799 2 6 0 0.272792 3.401344 -0.417454 3 6 0 -1.026277 3.482815 -0.084880 4 6 0 -1.720767 2.336559 0.511520 5 1 0 -1.696163 0.255563 0.903810 6 1 0 0.797237 4.260624 -0.829766 7 1 0 -1.581913 4.405536 -0.237083 8 1 0 -2.700378 2.496408 0.956626 9 6 0 1.055745 2.138071 -0.139247 10 1 0 1.889860 2.031953 -0.842905 11 1 0 1.513047 2.224047 0.861854 12 6 0 0.162494 0.885210 -0.190635 13 1 0 0.688804 0.032034 0.253472 14 1 0 -0.026580 0.610096 -1.242910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853220 0.000000 3 C 2.443570 1.343437 0.000000 4 C 1.343437 2.443570 1.466940 0.000000 5 H 1.087845 3.939347 3.441136 2.117792 0.000000 6 H 3.939347 1.087845 2.117792 3.441136 5.026216 7 H 3.398050 2.116805 1.087800 2.204620 4.305458 8 H 2.116805 3.398050 2.204620 1.087800 2.456140 9 C 2.528743 1.512043 2.479135 2.858656 3.493538 10 H 3.460557 2.161284 3.344168 3.868317 4.366479 11 H 2.926101 2.135624 2.988138 3.254681 3.765065 12 C 1.512043 2.528743 2.858656 2.479135 2.246970 13 H 2.161284 3.460557 3.868317 3.344168 2.482130 14 H 2.135624 2.926101 3.254681 2.988138 2.742555 6 7 8 9 10 6 H 0.000000 7 H 2.456140 0.000000 8 H 4.305458 2.514096 0.000000 9 C 2.246970 3.479685 3.929098 0.000000 10 H 2.482130 4.249014 4.952203 1.096423 0.000000 11 H 2.742555 3.942757 4.223282 1.103956 1.756442 12 C 3.493538 3.929098 3.479685 1.539545 2.173538 13 H 4.366479 4.952203 4.249014 2.173538 2.577645 14 H 3.765065 4.223282 3.942757 2.173525 2.419592 11 12 13 14 11 H 0.000000 12 C 2.173525 0.000000 13 H 2.419592 1.096423 0.000000 14 H 3.066810 1.103956 1.756442 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 0.046503 1.425852 0.113576 2 6 0 -0.046503 -1.425852 0.113576 3 6 0 0.046503 -0.731994 1.260194 4 6 0 -0.046503 0.731994 1.260194 5 1 0 0.010159 2.513087 0.115843 6 1 0 -0.010159 -2.513087 0.115843 7 1 0 0.176220 -1.244635 2.210817 8 1 0 -0.176220 1.244635 2.210817 9 6 0 -0.295799 -0.710671 -1.195103 10 1 0 0.108646 -1.284235 -2.037475 11 1 0 -1.385837 -0.656344 -1.361189 12 6 0 0.295799 0.710671 -1.195103 13 1 0 -0.108646 1.284235 -2.037475 14 1 0 1.385837 0.656344 -1.361189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547618 5.0418964 2.6739808 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 218.5650781658 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001667 Ang= -0.19 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418909821 A.U. after 9 cycles NFock= 9 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 -0.000038634 0.000184996 -0.000047833 2 6 -0.000169966 -0.000037903 0.000087631 3 6 0.000037476 0.000076205 -0.000405091 4 6 0.000042108 -0.000132323 0.000389907 5 1 -0.000011557 -0.000028251 -0.000018453 6 1 0.000027055 0.000017322 0.000015496 7 1 0.000016345 -0.000005054 0.000060562 8 1 -0.000005450 -0.000002628 -0.000062641 9 6 0.000324409 0.000071394 0.000216186 10 1 -0.000069350 0.000020073 -0.000035709 11 1 -0.000082084 0.000030906 -0.000138582 12 6 -0.000020788 -0.000285491 -0.000274113 13 1 -0.000030663 0.000050450 0.000054790 14 1 -0.000018902 0.000040304 0.000157849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405091 RMS 0.000138874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158413 RMS 0.000051248 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= -9.21D-06 DEPred=-8.52D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 1.4270D+00 1.8721D-01 Trust test= 1.08D+00 RLast= 6.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00802 0.00880 0.01277 0.01555 Eigenvalues --- 0.01928 0.02104 0.03650 0.04129 0.05373 Eigenvalues --- 0.05565 0.09029 0.09169 0.09598 0.11968 Eigenvalues --- 0.15686 0.15956 0.15998 0.16138 0.20464 Eigenvalues --- 0.20791 0.21999 0.26961 0.27569 0.27842 Eigenvalues --- 0.28033 0.35872 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37291 0.37958 0.51003 Eigenvalues --- 0.54052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.41664957D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83255 0.23017 -0.06272 Iteration 1 RMS(Cart)= 0.00096898 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000535 ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53873 -0.00009 0.00005 -0.00021 -0.00016 2.53857 R2 2.05573 0.00002 -0.00004 0.00005 0.00001 2.05574 R3 2.85735 0.00004 -0.00020 0.00037 0.00017 2.85752 R4 2.53873 -0.00009 0.00005 -0.00021 -0.00016 2.53857 R5 2.05573 0.00002 -0.00004 0.00005 0.00001 2.05574 R6 2.85735 0.00004 -0.00020 0.00037 0.00017 2.85752 R7 2.77211 0.00013 -0.00014 0.00066 0.00053 2.77264 R8 2.05564 -0.00002 0.00004 -0.00015 -0.00011 2.05553 R9 2.05564 -0.00002 0.00004 -0.00015 -0.00011 2.05553 R10 2.07194 -0.00003 -0.00002 -0.00008 -0.00010 2.07184 R11 2.08617 -0.00015 0.00027 -0.00076 -0.00048 2.08569 R12 2.90932 0.00016 -0.00019 0.00088 0.00069 2.91001 R13 2.07194 -0.00003 -0.00002 -0.00008 -0.00010 2.07184 R14 2.08617 -0.00015 0.00027 -0.00076 -0.00048 2.08569 A1 2.10842 -0.00002 0.00016 -0.00030 -0.00013 2.10829 A2 2.10114 0.00007 -0.00018 0.00062 0.00043 2.10157 A3 2.07149 -0.00005 -0.00001 -0.00030 -0.00031 2.07119 A4 2.10842 -0.00002 0.00016 -0.00030 -0.00013 2.10829 A5 2.10114 0.00007 -0.00018 0.00062 0.00043 2.10157 A6 2.07149 -0.00005 -0.00001 -0.00030 -0.00031 2.07119 A7 2.10720 -0.00003 0.00001 -0.00023 -0.00023 2.10698 A8 2.10682 0.00003 -0.00011 0.00024 0.00013 2.10695 A9 2.06903 0.00000 0.00008 -0.00005 0.00003 2.06906 A10 2.10720 -0.00003 0.00001 -0.00023 -0.00023 2.10698 A11 2.10682 0.00003 -0.00011 0.00024 0.00013 2.10695 A12 2.06903 0.00000 0.00008 -0.00005 0.00003 2.06906 A13 1.93554 0.00000 0.00007 -0.00049 -0.00042 1.93512 A14 1.89260 0.00000 0.00020 -0.00036 -0.00016 1.89244 A15 1.95338 -0.00006 0.00013 -0.00005 0.00006 1.95344 A16 1.84874 0.00002 -0.00046 0.00085 0.00039 1.84914 A17 1.91900 0.00002 -0.00021 0.00003 -0.00017 1.91883 A18 1.91133 0.00004 0.00026 0.00007 0.00033 1.91166 A19 1.95338 -0.00006 0.00013 -0.00005 0.00006 1.95344 A20 1.93554 0.00000 0.00007 -0.00049 -0.00042 1.93512 A21 1.89260 0.00000 0.00020 -0.00036 -0.00016 1.89244 A22 1.91900 0.00002 -0.00021 0.00003 -0.00017 1.91883 A23 1.91133 0.00004 0.00026 0.00007 0.00033 1.91166 A24 1.84874 0.00002 -0.00046 0.00085 0.00039 1.84914 D1 -3.10659 0.00006 0.00157 0.00100 0.00257 -3.10402 D2 0.01751 -0.00003 0.00011 -0.00143 -0.00132 0.01619 D3 -0.03602 0.00005 0.00113 0.00128 0.00242 -0.03360 D4 3.08809 -0.00004 -0.00033 -0.00115 -0.00148 3.08661 D5 0.52557 0.00001 -0.00038 -0.00126 -0.00164 0.52393 D6 2.67556 -0.00001 -0.00051 -0.00161 -0.00212 2.67344 D7 -1.58468 0.00000 -0.00091 -0.00107 -0.00198 -1.58665 D8 -2.68556 0.00000 -0.00080 -0.00098 -0.00178 -2.68734 D9 -0.53557 -0.00002 -0.00093 -0.00134 -0.00227 -0.53783 D10 1.48738 -0.00001 -0.00132 -0.00080 -0.00212 1.48526 D11 -3.10659 0.00006 0.00157 0.00100 0.00257 -3.10402 D12 0.01751 -0.00003 0.00011 -0.00143 -0.00132 0.01619 D13 -0.03602 0.00005 0.00113 0.00128 0.00242 -0.03360 D14 3.08809 -0.00004 -0.00033 -0.00115 -0.00148 3.08661 D15 2.67556 -0.00001 -0.00051 -0.00161 -0.00212 2.67344 D16 -1.58468 0.00000 -0.00091 -0.00107 -0.00198 -1.58665 D17 0.52557 0.00001 -0.00038 -0.00126 -0.00164 0.52393 D18 -0.53557 -0.00002 -0.00093 -0.00134 -0.00227 -0.53783 D19 1.48738 -0.00001 -0.00132 -0.00080 -0.00212 1.48526 D20 -2.68556 0.00000 -0.00080 -0.00098 -0.00178 -2.68734 D21 -0.23751 -0.00010 -0.00154 -0.00137 -0.00292 -0.24043 D22 2.92120 -0.00002 -0.00011 0.00101 0.00089 2.92209 D23 2.92120 -0.00002 -0.00011 0.00101 0.00089 2.92209 D24 -0.20328 0.00007 0.00132 0.00339 0.00470 -0.19857 D25 -0.73653 -0.00001 -0.00014 0.00137 0.00124 -0.73529 D26 -2.89584 0.00003 -0.00017 0.00202 0.00186 -2.89399 D27 1.36283 -0.00003 0.00036 0.00093 0.00129 1.36412 D28 -2.89584 0.00003 -0.00017 0.00202 0.00186 -2.89399 D29 1.22802 0.00006 -0.00020 0.00267 0.00248 1.23050 D30 -0.79649 0.00001 0.00033 0.00158 0.00191 -0.79457 D31 1.36283 -0.00003 0.00036 0.00093 0.00129 1.36412 D32 -0.79649 0.00001 0.00033 0.00158 0.00191 -0.79457 D33 -2.82100 -0.00004 0.00085 0.00050 0.00135 -2.81965 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003132 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-1.229479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168210 1.112304 0.490657 2 6 0 0.272741 3.401444 -0.417273 3 6 0 -1.026494 3.482730 -0.085638 4 6 0 -1.720566 2.336656 0.512281 5 1 0 -1.696888 0.255420 0.902564 6 1 0 0.797457 4.261122 -0.828424 7 1 0 -1.581708 4.405895 -0.236254 8 1 0 -2.700852 2.496239 0.955850 9 6 0 1.056002 2.138128 -0.139636 10 1 0 1.889126 2.032179 -0.844411 11 1 0 1.514178 2.224420 0.860757 12 6 0 0.162617 0.884886 -0.190319 13 1 0 0.688748 0.032365 0.255129 14 1 0 -0.026307 0.608732 -1.242081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853215 0.000000 3 C 2.443587 1.343354 0.000000 4 C 1.343354 2.443587 1.467218 0.000000 5 H 1.087851 3.939401 3.441148 2.117646 0.000000 6 H 3.939401 1.087851 2.117646 3.441148 5.026304 7 H 3.398105 2.116760 1.087741 2.204844 4.305417 8 H 2.116760 3.398105 2.204844 1.087741 2.456024 9 C 2.529170 1.512133 2.479448 2.858975 3.494163 10 H 3.460618 2.161026 3.343752 3.868229 4.366726 11 H 2.927282 2.135394 2.988983 3.255395 3.766916 12 C 1.512133 2.529170 2.858975 2.479448 2.246860 13 H 2.161026 3.460618 3.868229 3.343752 2.481972 14 H 2.135394 2.927282 3.255395 2.988983 2.741382 6 7 8 9 10 6 H 0.000000 7 H 2.456024 0.000000 8 H 4.305417 2.514036 0.000000 9 C 2.246860 3.479887 3.929667 0.000000 10 H 2.481972 4.248655 4.952190 1.096371 0.000000 11 H 2.741382 3.942939 4.224855 1.103701 1.756457 12 C 3.494163 3.929667 3.479887 1.539910 2.173695 13 H 4.366726 4.952190 4.248655 2.173695 2.578595 14 H 3.766916 4.224855 3.942939 2.173897 2.419344 11 12 13 14 11 H 0.000000 12 C 2.173897 0.000000 13 H 2.419344 1.096371 0.000000 14 H 3.066833 1.103701 1.756457 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 0.047082 1.425830 0.113724 2 6 0 -0.047082 -1.425830 0.113724 3 6 0 0.047082 -0.732097 1.260227 4 6 0 -0.047082 0.732097 1.260227 5 1 0 0.012290 2.513122 0.116178 6 1 0 -0.012290 -2.513122 0.116178 7 1 0 0.174960 -1.244783 2.211006 8 1 0 -0.174960 1.244783 2.211006 9 6 0 -0.295736 -0.710894 -1.195315 10 1 0 0.109861 -1.284608 -2.036964 11 1 0 -1.385450 -0.657187 -1.362035 12 6 0 0.295736 0.710894 -1.195315 13 1 0 -0.109861 1.284608 -2.036964 14 1 0 1.385450 0.657187 -1.362035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540390 5.0412371 2.6734754 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 218.5533635129 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab_da\tc1411cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000094 Ang= 0.01 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) = -233.418910728 A.U. after 7 cycles NFock= 7 Conv=0.50D-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 0.000016045 0.000105488 0.000006366 2 6 -0.000093709 -0.000050723 0.000008452 3 6 0.000052066 0.000000503 0.000044292 4 6 0.000004350 -0.000040285 -0.000055056 5 1 0.000009212 -0.000026185 0.000028775 6 1 0.000019721 0.000005783 -0.000034295 7 1 -0.000019292 -0.000001428 -0.000015765 8 1 -0.000000631 0.000015476 0.000019566 9 6 0.000075989 0.000032600 0.000049089 10 1 -0.000017208 0.000004137 -0.000023046 11 1 -0.000019838 0.000003536 -0.000019957 12 6 -0.000019084 -0.000072726 -0.000059945 13 1 -0.000003303 0.000010326 0.000026959 14 1 -0.000004319 0.000013498 0.000024566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105488 RMS 0.000037299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038009 RMS 0.000013974 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= -9.07D-07 DEPred=-1.23D-06 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.4270D+00 3.5865D-02 Trust test= 7.37D-01 RLast= 1.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00802 0.00884 0.01277 0.01562 Eigenvalues --- 0.01928 0.02563 0.03651 0.03973 0.05338 Eigenvalues --- 0.05372 0.09043 0.09170 0.09651 0.11968 Eigenvalues --- 0.15617 0.15956 0.15998 0.16094 0.19966 Eigenvalues --- 0.20472 0.21999 0.26921 0.27356 0.27841 Eigenvalues --- 0.28405 0.35259 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37315 0.38043 0.51003 Eigenvalues --- 0.53636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.62850558D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99800 0.04422 -0.06366 0.02144 Iteration 1 RMS(Cart)= 0.00022701 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 5.65D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00004 -0.00001 -0.00007 -0.00008 2.53849 R2 2.05574 0.00003 0.00002 0.00006 0.00007 2.05581 R3 2.85752 -0.00001 0.00007 -0.00006 0.00002 2.85753 R4 2.53857 -0.00004 -0.00001 -0.00007 -0.00008 2.53849 R5 2.05574 0.00003 0.00002 0.00006 0.00007 2.05581 R6 2.85752 -0.00001 0.00007 -0.00006 0.00002 2.85753 R7 2.77264 -0.00003 0.00003 -0.00011 -0.00008 2.77256 R8 2.05553 0.00001 -0.00001 0.00003 0.00002 2.05556 R9 2.05553 0.00001 -0.00001 0.00003 0.00002 2.05556 R10 2.07184 0.00000 0.00000 -0.00002 -0.00002 2.07182 R11 2.08569 -0.00002 -0.00008 -0.00001 -0.00009 2.08560 R12 2.91001 0.00002 0.00004 0.00007 0.00011 2.91012 R13 2.07184 0.00000 0.00000 -0.00002 -0.00002 2.07182 R14 2.08569 -0.00002 -0.00008 -0.00001 -0.00009 2.08560 A1 2.10829 0.00001 -0.00004 0.00009 0.00005 2.10834 A2 2.10157 0.00002 0.00003 0.00010 0.00013 2.10170 A3 2.07119 -0.00003 0.00003 -0.00019 -0.00017 2.07102 A4 2.10829 0.00001 -0.00004 0.00009 0.00005 2.10834 A5 2.10157 0.00002 0.00003 0.00010 0.00013 2.10170 A6 2.07119 -0.00003 0.00003 -0.00019 -0.00017 2.07102 A7 2.10698 0.00000 -0.00001 -0.00006 -0.00007 2.10691 A8 2.10695 0.00001 0.00004 0.00006 0.00010 2.10706 A9 2.06906 -0.00001 -0.00002 0.00000 -0.00003 2.06904 A10 2.10698 0.00000 -0.00001 -0.00006 -0.00007 2.10691 A11 2.10695 0.00001 0.00004 0.00006 0.00010 2.10706 A12 2.06906 -0.00001 -0.00002 0.00000 -0.00003 2.06904 A13 1.93512 0.00000 -0.00001 -0.00013 -0.00014 1.93498 A14 1.89244 0.00000 -0.00006 0.00012 0.00006 1.89251 A15 1.95344 -0.00002 -0.00009 -0.00013 -0.00021 1.95323 A16 1.84914 0.00001 0.00017 0.00010 0.00027 1.84941 A17 1.91883 0.00000 0.00009 -0.00010 -0.00001 1.91882 A18 1.91166 0.00001 -0.00010 0.00016 0.00006 1.91172 A19 1.95344 -0.00002 -0.00009 -0.00013 -0.00021 1.95323 A20 1.93512 0.00000 -0.00001 -0.00013 -0.00014 1.93498 A21 1.89244 0.00000 -0.00006 0.00012 0.00006 1.89251 A22 1.91883 0.00000 0.00009 -0.00010 -0.00001 1.91882 A23 1.91166 0.00001 -0.00010 0.00016 0.00006 1.91172 A24 1.84914 0.00001 0.00017 0.00010 0.00027 1.84941 D1 -3.10402 -0.00001 -0.00045 -0.00001 -0.00046 -3.10448 D2 0.01619 0.00000 -0.00004 0.00019 0.00015 0.01634 D3 -0.03360 -0.00001 -0.00032 -0.00006 -0.00038 -0.03399 D4 3.08661 0.00000 0.00009 0.00013 0.00022 3.08683 D5 0.52393 0.00001 0.00027 0.00021 0.00048 0.52441 D6 2.67344 0.00000 0.00032 -0.00011 0.00021 2.67365 D7 -1.58665 0.00001 0.00048 0.00002 0.00050 -1.58616 D8 -2.68734 0.00001 0.00039 0.00017 0.00056 -2.68678 D9 -0.53783 0.00000 0.00044 -0.00015 0.00029 -0.53754 D10 1.48526 0.00001 0.00061 -0.00003 0.00058 1.48584 D11 -3.10402 -0.00001 -0.00045 -0.00001 -0.00046 -3.10448 D12 0.01619 0.00000 -0.00004 0.00019 0.00015 0.01634 D13 -0.03360 -0.00001 -0.00032 -0.00006 -0.00038 -0.03399 D14 3.08661 0.00000 0.00009 0.00013 0.00022 3.08683 D15 2.67344 0.00000 0.00032 -0.00011 0.00021 2.67365 D16 -1.58665 0.00001 0.00048 0.00002 0.00050 -1.58616 D17 0.52393 0.00001 0.00027 0.00021 0.00048 0.52441 D18 -0.53783 0.00000 0.00044 -0.00015 0.00029 -0.53754 D19 1.48526 0.00001 0.00061 -0.00003 0.00058 1.48584 D20 -2.68734 0.00001 0.00039 0.00017 0.00056 -2.68678 D21 -0.24043 0.00001 0.00035 -0.00004 0.00031 -0.24012 D22 2.92209 0.00000 -0.00005 -0.00023 -0.00029 2.92181 D23 2.92209 0.00000 -0.00005 -0.00023 -0.00029 2.92181 D24 -0.19857 -0.00001 -0.00046 -0.00042 -0.00088 -0.19945 D25 -0.73529 0.00000 -0.00019 -0.00021 -0.00040 -0.73569 D26 -2.89399 0.00001 -0.00018 0.00012 -0.00006 -2.89405 D27 1.36412 0.00000 -0.00038 -0.00004 -0.00042 1.36370 D28 -2.89399 0.00001 -0.00018 0.00012 -0.00006 -2.89405 D29 1.23050 0.00002 -0.00017 0.00045 0.00028 1.23078 D30 -0.79457 0.00001 -0.00037 0.00029 -0.00008 -0.79466 D31 1.36412 0.00000 -0.00038 -0.00004 -0.00042 1.36370 D32 -0.79457 0.00001 -0.00037 0.00029 -0.00008 -0.79466 D33 -2.81965 -0.00001 -0.00057 0.00013 -0.00044 -2.82009 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.689927D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5121 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5121 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1037 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5399 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1037 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.7963 -DE/DX = 0.0 ! ! A2 A(4,1,12) 120.4109 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6703 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.7963 -DE/DX = 0.0 ! ! A5 A(3,2,9) 120.4109 -DE/DX = 0.0 ! ! A6 A(6,2,9) 118.6703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7208 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7195 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.5486 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7208 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7195 -DE/DX = 0.0 ! ! A12 A(3,4,8) 118.5486 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8744 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.429 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.9238 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9477 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9409 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5299 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9238 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8744 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.429 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9409 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5299 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9477 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -177.8472 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.9276 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) -1.9253 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 176.8495 -DE/DX = 0.0 ! ! D5 D(4,1,12,9) 30.0189 -DE/DX = 0.0 ! ! D6 D(4,1,12,13) 153.1769 -DE/DX = 0.0 ! ! D7 D(4,1,12,14) -90.9086 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.9735 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.8155 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.099 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -177.8472 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.9276 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -1.9253 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 176.8495 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 153.1769 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -90.9086 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 30.0189 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -30.8155 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 85.099 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -153.9735 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -13.7754 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 167.4236 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 167.4236 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -11.3774 -DE/DX = 0.0 ! ! D25 D(2,9,12,1) -42.129 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -165.8132 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 78.1585 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -165.8132 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 70.5025 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.5258 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 78.1585 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.5258 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -161.5541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168210 1.112304 0.490657 2 6 0 0.272741 3.401444 -0.417273 3 6 0 -1.026494 3.482730 -0.085638 4 6 0 -1.720566 2.336656 0.512281 5 1 0 -1.696888 0.255420 0.902564 6 1 0 0.797457 4.261122 -0.828424 7 1 0 -1.581708 4.405895 -0.236254 8 1 0 -2.700852 2.496239 0.955850 9 6 0 1.056002 2.138128 -0.139636 10 1 0 1.889126 2.032179 -0.844411 11 1 0 1.514178 2.224420 0.860757 12 6 0 0.162617 0.884886 -0.190319 13 1 0 0.688748 0.032365 0.255129 14 1 0 -0.026307 0.608732 -1.242081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853215 0.000000 3 C 2.443587 1.343354 0.000000 4 C 1.343354 2.443587 1.467218 0.000000 5 H 1.087851 3.939401 3.441148 2.117646 0.000000 6 H 3.939401 1.087851 2.117646 3.441148 5.026304 7 H 3.398105 2.116760 1.087741 2.204844 4.305417 8 H 2.116760 3.398105 2.204844 1.087741 2.456024 9 C 2.529170 1.512133 2.479448 2.858975 3.494163 10 H 3.460618 2.161026 3.343752 3.868229 4.366726 11 H 2.927282 2.135394 2.988983 3.255395 3.766916 12 C 1.512133 2.529170 2.858975 2.479448 2.246860 13 H 2.161026 3.460618 3.868229 3.343752 2.481972 14 H 2.135394 2.927282 3.255395 2.988983 2.741382 6 7 8 9 10 6 H 0.000000 7 H 2.456024 0.000000 8 H 4.305417 2.514036 0.000000 9 C 2.246860 3.479887 3.929667 0.000000 10 H 2.481972 4.248655 4.952190 1.096371 0.000000 11 H 2.741382 3.942939 4.224855 1.103701 1.756457 12 C 3.494163 3.929667 3.479887 1.539910 2.173695 13 H 4.366726 4.952190 4.248655 2.173695 2.578595 14 H 3.766916 4.224855 3.942939 2.173897 2.419344 11 12 13 14 11 H 0.000000 12 C 2.173897 0.000000 13 H 2.419344 1.096371 0.000000 14 H 3.066833 1.103701 1.756457 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 0.047082 1.425830 0.113724 2 6 0 -0.047082 -1.425830 0.113724 3 6 0 0.047082 -0.732097 1.260227 4 6 0 -0.047082 0.732097 1.260227 5 1 0 0.012290 2.513122 0.116178 6 1 0 -0.012290 -2.513122 0.116178 7 1 0 0.174960 -1.244783 2.211006 8 1 0 -0.174960 1.244783 2.211006 9 6 0 -0.295736 -0.710894 -1.195315 10 1 0 0.109861 -1.284608 -2.036964 11 1 0 -1.385450 -0.657187 -1.362035 12 6 0 0.295736 0.710894 -1.195315 13 1 0 -0.109861 1.284608 -2.036964 14 1 0 1.385450 0.657187 -1.362035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540390 5.0412371 2.6734754 ********************************************************************** 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 -- -10.18495 -10.18474 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48279 -0.43744 -0.41430 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36468 -0.32816 -0.31322 Alpha occ. eigenvalues -- -0.29945 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13981 0.14117 Alpha virt. eigenvalues -- 0.15340 0.16861 0.17384 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23452 0.25642 0.26986 0.34210 0.40903 Alpha virt. eigenvalues -- 0.48252 0.48784 0.53090 0.55212 0.58243 Alpha virt. eigenvalues -- 0.58620 0.60162 0.60872 0.63738 0.64306 Alpha virt. eigenvalues -- 0.64847 0.66196 0.72431 0.73464 0.76573 Alpha virt. eigenvalues -- 0.83400 0.85030 0.85171 0.86529 0.87672 Alpha virt. eigenvalues -- 0.90952 0.91249 0.94333 0.95275 0.96500 Alpha virt. eigenvalues -- 1.06359 1.06654 1.08587 1.16685 1.25058 Alpha virt. eigenvalues -- 1.34565 1.38555 1.41060 1.50903 1.51733 Alpha virt. eigenvalues -- 1.57946 1.59780 1.70381 1.72746 1.85269 Alpha virt. eigenvalues -- 1.86126 1.90183 1.93383 1.94351 2.00719 Alpha virt. eigenvalues -- 2.03637 2.05508 2.18123 2.18773 2.22661 Alpha virt. eigenvalues -- 2.23828 2.32801 2.38322 2.38945 2.52022 Alpha virt. eigenvalues -- 2.53034 2.55999 2.60922 2.67920 2.69185 Alpha virt. eigenvalues -- 2.74434 2.94605 3.17507 4.09912 4.16101 Alpha virt. eigenvalues -- 4.17199 4.37316 4.38665 4.60255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933953 -0.039801 -0.032206 0.665123 0.361436 0.000276 2 C -0.039801 4.933953 0.665123 -0.032206 0.000276 0.361436 3 C -0.032206 0.665123 4.826618 0.435947 0.005071 -0.035840 4 C 0.665123 -0.032206 0.435947 4.826618 -0.035840 0.005071 5 H 0.361436 0.000276 0.005071 -0.035840 0.600737 0.000013 6 H 0.000276 0.361436 -0.035840 0.005071 0.000013 0.600737 7 H 0.005829 -0.050023 0.361586 -0.047879 -0.000167 -0.008031 8 H -0.050023 0.005829 -0.047879 0.361586 -0.008031 -0.000167 9 C -0.028038 0.371960 -0.035383 -0.027388 0.003778 -0.051550 10 H 0.003793 -0.029597 0.003136 0.000776 -0.000140 -0.004151 11 H 0.001461 -0.041264 -0.007366 0.003803 0.000034 0.002536 12 C 0.371960 -0.028038 -0.027388 -0.035383 -0.051550 0.003778 13 H -0.029597 0.003793 0.000776 0.003136 -0.004151 -0.000140 14 H -0.041264 0.001461 0.003803 -0.007366 0.002536 0.000034 7 8 9 10 11 12 1 C 0.005829 -0.050023 -0.028038 0.003793 0.001461 0.371960 2 C -0.050023 0.005829 0.371960 -0.029597 -0.041264 -0.028038 3 C 0.361586 -0.047879 -0.035383 0.003136 -0.007366 -0.027388 4 C -0.047879 0.361586 -0.027388 0.000776 0.003803 -0.035383 5 H -0.000167 -0.008031 0.003778 -0.000140 0.000034 -0.051550 6 H -0.008031 -0.000167 -0.051550 -0.004151 0.002536 0.003778 7 H 0.614998 -0.005109 0.006484 -0.000148 -0.000178 -0.000093 8 H -0.005109 0.614998 -0.000093 0.000009 0.000007 0.006484 9 C 0.006484 -0.000093 5.031224 0.364916 0.359877 0.372855 10 H -0.000148 0.000009 0.364916 0.599567 -0.037784 -0.032879 11 H -0.000178 0.000007 0.359877 -0.037784 0.606531 -0.036871 12 C -0.000093 0.006484 0.372855 -0.032879 -0.036871 5.031224 13 H 0.000009 -0.000148 -0.032879 -0.000070 -0.006996 0.364916 14 H 0.000007 -0.000178 -0.036871 -0.006996 0.006694 0.359877 13 14 1 C -0.029597 -0.041264 2 C 0.003793 0.001461 3 C 0.000776 0.003803 4 C 0.003136 -0.007366 5 H -0.004151 0.002536 6 H -0.000140 0.000034 7 H 0.000009 0.000007 8 H -0.000148 -0.000178 9 C -0.032879 -0.036871 10 H -0.000070 -0.006996 11 H -0.006996 0.006694 12 C 0.364916 0.359877 13 H 0.599567 -0.037784 14 H -0.037784 0.606531 Mulliken charges: 1 1 C -0.122905 2 C -0.122905 3 C -0.115998 4 C -0.115998 5 H 0.125999 6 H 0.125999 7 H 0.122716 8 H 0.122716 9 C -0.298895 10 H 0.139568 11 H 0.149515 12 C -0.298895 13 H 0.139568 14 H 0.149515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003094 2 C 0.003094 3 C 0.006718 4 C 0.006718 9 C -0.009812 12 C -0.009812 Electronic spatial extent (au): = 508.2982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5969 YY= -34.5297 ZZ= -34.2372 XY= -0.0805 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8090 YY= 1.2582 ZZ= 1.5507 XY= -0.0805 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= -2.7513 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1234 XYZ= -0.4650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9496 YYYY= -293.0911 ZZZZ= -305.9211 XXXY= -9.2082 XXXZ= 0.0000 YYYX= -11.3187 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6859 XXZZ= -65.9138 YYZZ= -101.4236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8259 N-N= 2.185533635129D+02 E-N=-9.768959747843D+02 KE= 2.310700916897D+02 Symmetry A KE= 1.181159223282D+02 Symmetry B KE= 1.129541693615D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H8|TC1411|24-Oct -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||cyclohexadiene||0,1|C ,-1.1682096532,1.1123043157,0.4906569387|C,0.2727414204,3.4014440483,- 0.4172725787|C,-1.0264938681,3.4827298991,-0.0856379452|C,-1.720565703 ,2.3366557619,0.5122806583|H,-1.6968881284,0.2554200444,0.9025643473|H ,0.7974573263,4.2611224989,-0.8284239832|H,-1.5817081265,4.4058945293, -0.2362544847|H,-2.7008518059,2.4962389821,0.9558497071|C,1.0560023073 ,2.1381279292,-0.1396358508|H,1.8891260894,2.0321788891,-0.8444112114| H,1.5141776279,2.2244204228,0.8607565547|C,0.1626171759,0.8848855658,- 0.1903188682|H,0.6887481023,0.0323652034,0.2551292479|H,-0.0263067721, 0.6087322605,-1.2420807603||Version=EM64W-G09RevD.01|State=1-A|HF=-233 .4189107|RMSD=5.035e-009|RMSF=3.730e-005|Dipole=0.120096,-0.0846849,-0 .0229127|Quadrupole=0.7460943,0.8586554,-1.6047497,-0.321068,-0.945820 6,-0.5951846|PG=C02 [X(C6H8)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:36:29 2013.