Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadi ene_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.62475 1.07697 0.70521 C -2.96348 1.1979 0.00165 H -1.78571 0.73272 1.76082 H -1.13306 2.08299 0.75405 H -2.9203 2.02619 -0.75327 H -3.74588 1.48093 0.75367 H -4.03775 -0.13078 -1.66836 H -3.46993 -2.15329 0.48463 H -0.63307 -2.28682 0. H 0.32149 0.38889 -0.48888 C -3.36767 -0.08627 -0.6981 C -2.80647 -1.30632 0. C -1.28958 -1.30632 0. C -0.71186 0.09633 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5172 estimate D2E/DX2 ! ! R2 R(1,3) 1.1219 estimate D2E/DX2 ! ! R3 R(1,4) 1.1208 estimate D2E/DX2 ! ! R4 R(1,14) 1.514 estimate D2E/DX2 ! ! R5 R(2,5) 1.1215 estimate D2E/DX2 ! ! R6 R(2,6) 1.1215 estimate D2E/DX2 ! ! R7 R(2,11) 1.5173 estimate D2E/DX2 ! ! R8 R(7,11) 1.18 estimate D2E/DX2 ! ! R9 R(8,12) 1.18 estimate D2E/DX2 ! ! R10 R(9,13) 1.18 estimate D2E/DX2 ! ! R11 R(10,14) 1.18 estimate D2E/DX2 ! ! R12 R(11,12) 1.5135 estimate D2E/DX2 ! ! R13 R(12,13) 1.5169 estimate D2E/DX2 ! ! R14 R(13,14) 1.517 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5228 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6182 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.5712 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.2985 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.0272 estimate D2E/DX2 ! ! A6 A(4,1,14) 109.7033 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.6967 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9496 estimate D2E/DX2 ! ! A9 A(1,2,11) 112.4246 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.9673 estimate D2E/DX2 ! ! A11 A(5,2,11) 108.9593 estimate D2E/DX2 ! ! A12 A(6,2,11) 109.6942 estimate D2E/DX2 ! ! A13 A(2,11,7) 124.2228 estimate D2E/DX2 ! ! A14 A(2,11,12) 111.7624 estimate D2E/DX2 ! ! A15 A(7,11,12) 124.0148 estimate D2E/DX2 ! ! A16 A(8,12,11) 124.0245 estimate D2E/DX2 ! ! A17 A(8,12,13) 124.2115 estimate D2E/DX2 ! ! A18 A(11,12,13) 111.764 estimate D2E/DX2 ! ! A19 A(9,13,12) 123.805 estimate D2E/DX2 ! ! A20 A(9,13,14) 123.8093 estimate D2E/DX2 ! ! A21 A(12,13,14) 112.3857 estimate D2E/DX2 ! ! A22 A(1,14,10) 124.0837 estimate D2E/DX2 ! ! A23 A(1,14,13) 111.6698 estimate D2E/DX2 ! ! A24 A(10,14,13) 124.2464 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 148.0362 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 31.2517 estimate D2E/DX2 ! ! D3 D(3,1,2,11) -90.5612 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 30.5643 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -86.2202 estimate D2E/DX2 ! ! D6 D(4,1,2,11) 151.9669 estimate D2E/DX2 ! ! D7 D(14,1,2,5) -91.1579 estimate D2E/DX2 ! ! D8 D(14,1,2,6) 152.0576 estimate D2E/DX2 ! ! D9 D(14,1,2,11) 30.2447 estimate D2E/DX2 ! ! D10 D(2,1,14,10) 117.4287 estimate D2E/DX2 ! ! D11 D(2,1,14,13) -62.5713 estimate D2E/DX2 ! ! D12 D(3,1,14,10) -121.4764 estimate D2E/DX2 ! ! D13 D(3,1,14,13) 58.5236 estimate D2E/DX2 ! ! D14 D(4,1,14,10) -4.2443 estimate D2E/DX2 ! ! D15 D(4,1,14,13) 175.7557 estimate D2E/DX2 ! ! D16 D(1,2,11,7) -150.4384 estimate D2E/DX2 ! ! D17 D(1,2,11,12) 29.5616 estimate D2E/DX2 ! ! D18 D(5,2,11,7) -28.6156 estimate D2E/DX2 ! ! D19 D(5,2,11,12) 151.3844 estimate D2E/DX2 ! ! D20 D(6,2,11,7) 88.1731 estimate D2E/DX2 ! ! D21 D(6,2,11,12) -91.8269 estimate D2E/DX2 ! ! D22 D(2,11,12,8) 117.9197 estimate D2E/DX2 ! ! D23 D(2,11,12,13) -62.0803 estimate D2E/DX2 ! ! D24 D(7,11,12,8) -62.0803 estimate D2E/DX2 ! ! D25 D(7,11,12,13) 117.9197 estimate D2E/DX2 ! ! D26 D(8,12,13,9) 29.7777 estimate D2E/DX2 ! ! D27 D(8,12,13,14) -150.2223 estimate D2E/DX2 ! ! D28 D(11,12,13,9) -150.2223 estimate D2E/DX2 ! ! D29 D(11,12,13,14) 29.7777 estimate D2E/DX2 ! ! D30 D(9,13,14,1) -149.9205 estimate D2E/DX2 ! ! D31 D(9,13,14,10) 30.0795 estimate D2E/DX2 ! ! D32 D(12,13,14,1) 30.0795 estimate D2E/DX2 ! ! D33 D(12,13,14,10) -149.9205 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 -1.624747 1.076967 0.705212 2 6 0 -2.963480 1.197896 0.001646 3 1 0 -1.785709 0.732722 1.760821 4 1 0 -1.133063 2.082988 0.754048 5 1 0 -2.920303 2.026186 -0.753273 6 1 0 -3.745881 1.480932 0.753672 7 1 0 -4.037754 -0.130778 -1.668359 8 1 0 -3.469926 -2.153293 0.484629 9 1 0 -0.633068 -2.286825 0.000000 10 1 0 0.321488 0.388886 -0.488880 11 6 0 -3.367669 -0.086272 -0.698099 12 6 0 -2.806472 -1.306320 0.000000 13 6 0 -1.289582 -1.306320 0.000000 14 6 0 -0.711860 0.096330 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517180 0.000000 3 H 1.121929 2.167540 0.000000 4 H 1.120811 2.167931 1.806310 0.000000 5 H 2.169484 1.121531 3.046477 2.338690 0.000000 6 H 2.159802 1.121519 2.327325 2.681285 1.802710 7 H 3.593758 2.389217 4.192448 4.382471 2.595877 8 H 3.726650 3.423482 3.576917 4.845574 4.393465 9 H 3.577128 4.192148 3.680589 4.462493 4.939729 10 H 2.384773 3.418498 3.101557 2.555498 3.641409 11 C 2.521940 1.517267 3.036385 3.436260 2.160014 12 C 2.752064 2.509134 2.880996 3.854386 3.418475 13 C 2.507931 3.012148 2.739402 3.475701 3.785798 14 C 1.514046 2.506640 2.158388 2.166290 3.028033 6 7 8 9 10 6 H 0.000000 7 H 2.923873 0.000000 8 H 3.654603 3.008048 0.000000 9 H 4.945060 4.361634 2.881052 0.000000 10 H 4.390898 4.545791 4.667463 2.882639 0.000000 11 C 2.169519 1.180000 2.383669 3.578801 3.725510 12 C 3.036327 2.383564 1.180000 2.384339 3.591220 13 C 3.790805 3.423123 2.388751 1.180000 2.389199 14 C 3.419127 3.727811 3.592019 2.384457 1.180000 11 12 13 14 11 C 0.000000 12 C 1.513539 0.000000 13 C 2.508845 1.516890 0.000000 14 C 2.752091 2.520878 1.516967 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821395 -1.030727 0.380442 2 6 0 1.419348 0.309614 -0.003972 3 1 0 0.618656 -1.048240 1.483762 4 1 0 1.557904 -1.847360 0.163922 5 1 0 2.127811 0.175076 -0.862931 6 1 0 2.020700 0.700826 0.858079 7 1 0 0.533922 2.201888 -1.163142 8 1 0 -1.442916 1.846242 1.076049 9 1 0 -2.693135 -0.503441 -0.026857 10 1 0 -0.626898 -2.192935 -1.115839 11 6 0 0.361289 1.325465 -0.392117 12 6 0 -0.945481 1.078660 0.330545 13 6 0 -1.535706 -0.273831 -0.020678 14 6 0 -0.470185 -1.297857 -0.363061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9296435 4.5490738 2.7226991 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.2254154947 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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 canonical form, NReq=17064234. 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) = -233.262647083 A.U. after 18 cycles NFock= 18 Conv=0.31D-08 -V/T= 2.0148 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21705 -10.21564 -10.21110 -10.19811 -10.19274 Alpha occ. eigenvalues -- -10.19010 -0.81639 -0.71807 -0.70358 -0.58189 Alpha occ. eigenvalues -- -0.57008 -0.48078 -0.47371 -0.44740 -0.40267 Alpha occ. eigenvalues -- -0.39490 -0.37645 -0.34802 -0.33863 -0.31887 Alpha occ. eigenvalues -- -0.24320 -0.15944 Alpha virt. eigenvalues -- -0.07412 0.01489 0.09477 0.11227 0.11892 Alpha virt. eigenvalues -- 0.13677 0.13794 0.14947 0.16694 0.20884 Alpha virt. eigenvalues -- 0.23009 0.23738 0.26135 0.30036 0.35379 Alpha virt. eigenvalues -- 0.38497 0.51009 0.53703 0.56365 0.56899 Alpha virt. eigenvalues -- 0.57258 0.59408 0.60077 0.62484 0.63719 Alpha virt. eigenvalues -- 0.64342 0.66061 0.69826 0.73689 0.75159 Alpha virt. eigenvalues -- 0.78202 0.79467 0.79891 0.81986 0.83230 Alpha virt. eigenvalues -- 0.85037 0.85503 0.88847 0.90663 0.93402 Alpha virt. eigenvalues -- 0.95351 1.00032 1.02919 1.07915 1.13528 Alpha virt. eigenvalues -- 1.26176 1.30281 1.48682 1.52018 1.54939 Alpha virt. eigenvalues -- 1.61820 1.68093 1.71337 1.73669 1.76799 Alpha virt. eigenvalues -- 1.79958 1.86218 1.86379 1.89221 1.94395 Alpha virt. eigenvalues -- 1.98266 1.99964 2.07150 2.10306 2.17695 Alpha virt. eigenvalues -- 2.21440 2.25885 2.31814 2.35768 2.41507 Alpha virt. eigenvalues -- 2.43130 2.48119 2.52399 2.63905 2.65721 Alpha virt. eigenvalues -- 2.72243 2.78765 2.82255 4.02024 4.17068 Alpha virt. eigenvalues -- 4.18439 4.31382 4.42528 4.54695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043708 0.281472 0.385686 0.361745 -0.021983 -0.030165 2 C 0.281472 5.139758 -0.048013 -0.027564 0.319202 0.377817 3 H 0.385686 -0.048013 0.598030 -0.037219 0.006940 -0.011543 4 H 0.361745 -0.027564 -0.037219 0.599287 -0.009467 0.000367 5 H -0.021983 0.319202 0.006940 -0.009467 0.649278 -0.039803 6 H -0.030165 0.377817 -0.011543 0.000367 -0.039803 0.562656 7 H 0.004268 -0.040974 -0.000017 -0.000083 0.000271 0.000547 8 H -0.000514 0.004573 -0.000294 0.000000 -0.000171 0.000039 9 H 0.003360 0.000083 0.000208 -0.000120 0.000020 -0.000004 10 H -0.040379 0.003190 0.002927 -0.003629 0.000268 -0.000133 11 C -0.060663 0.402264 -0.003775 0.004083 -0.041599 -0.027150 12 C -0.000143 -0.066130 0.009494 0.000796 0.006320 -0.009881 13 C -0.036110 -0.024937 -0.014419 0.004381 0.000850 0.000366 14 C 0.405427 -0.051128 -0.043500 -0.030387 0.003961 0.003690 7 8 9 10 11 12 1 C 0.004268 -0.000514 0.003360 -0.040379 -0.060663 -0.000143 2 C -0.040974 0.004573 0.000083 0.003190 0.402264 -0.066130 3 H -0.000017 -0.000294 0.000208 0.002927 -0.003775 0.009494 4 H -0.000083 0.000000 -0.000120 -0.003629 0.004083 0.000796 5 H 0.000271 -0.000171 0.000020 0.000268 -0.041599 0.006320 6 H 0.000547 0.000039 -0.000004 -0.000133 -0.027150 -0.009881 7 H 0.571080 -0.000989 -0.000076 0.000017 0.348131 -0.032294 8 H -0.000989 0.591057 -0.002009 -0.000072 -0.036261 0.338854 9 H -0.000076 -0.002009 0.570644 -0.000883 0.000923 -0.036613 10 H 0.000017 -0.000072 -0.000883 0.592820 -0.000207 0.003099 11 C 0.348131 -0.036261 0.000923 -0.000207 5.101299 0.527481 12 C -0.032294 0.338854 -0.036613 0.003099 0.527481 5.093636 13 C 0.002574 -0.035602 0.350362 -0.029917 -0.056884 0.410465 14 C 0.001117 0.003620 -0.030648 0.350903 -0.049590 -0.061103 13 14 1 C -0.036110 0.405427 2 C -0.024937 -0.051128 3 H -0.014419 -0.043500 4 H 0.004381 -0.030387 5 H 0.000850 0.003961 6 H 0.000366 0.003690 7 H 0.002574 0.001117 8 H -0.035602 0.003620 9 H 0.350362 -0.030648 10 H -0.029917 0.350903 11 C -0.056884 -0.049590 12 C 0.410465 -0.061103 13 C 5.008475 0.563183 14 C 0.563183 5.077674 Mulliken charges: 1 1 C -0.295709 2 C -0.269612 3 H 0.155495 4 H 0.137810 5 H 0.125913 6 H 0.173197 7 H 0.146428 8 H 0.137767 9 H 0.144752 10 H 0.121996 11 C -0.108051 12 C -0.183980 13 C -0.142785 14 C -0.143220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002404 2 C 0.029498 11 C 0.038376 12 C -0.046213 13 C 0.001967 14 C -0.021224 Electronic spatial extent (au): = 521.3344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6578 Y= 0.3820 Z= 0.1556 Tot= 0.7765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0844 YY= -36.7930 ZZ= -37.1979 XY= -0.2816 XZ= -0.4584 YZ= 0.8069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2741 YY= -0.4346 ZZ= -0.8395 XY= -0.2816 XZ= -0.4584 YZ= 0.8069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0366 YYY= 1.0912 ZZZ= 1.4354 XYY= 1.6332 XXY= -1.0917 XXZ= 2.2406 XZZ= 2.5776 YZZ= 1.5123 YYZ= -3.4679 XYZ= -2.7187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9181 YYYY= -303.4912 ZZZZ= -88.4619 XXXY= 3.7648 XXXZ= 0.1447 YYYX= -3.9467 YYYZ= 3.0484 ZZZX= -0.7931 ZZZY= -0.3776 XXYY= -107.1283 XXZZ= -70.2197 YYZZ= -59.3265 XXYZ= 4.6679 YYXZ= -2.4156 ZZXY= 0.1166 N-N= 2.122254154947D+02 E-N=-9.631694795600D+02 KE= 2.298642663415D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036672394 0.006401105 0.009129886 2 6 -0.014621480 0.011422401 -0.052365177 3 1 0.002457547 0.003903872 -0.015168280 4 1 -0.008482863 -0.012327372 0.001757928 5 1 -0.003220019 -0.004543542 0.009152756 6 1 0.008008740 -0.006738935 -0.012125968 7 1 0.011975947 0.001464103 0.052403971 8 1 0.028544101 0.021398268 -0.042053249 9 1 -0.031379888 0.040282759 -0.007496087 10 1 -0.041494389 -0.014602558 0.026694884 11 6 -0.013443914 -0.059572119 0.033867622 12 6 -0.012942706 0.023164022 -0.020848419 13 6 0.025801145 0.076782940 0.014503318 14 6 0.012125385 -0.087034943 0.002546814 ------------------------------------------------------------------- Cartesian Forces: Max 0.087034943 RMS 0.029746948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101604340 RMS 0.022117602 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 --- 0.00539 0.00542 0.00555 0.00566 0.00569 Eigenvalues --- 0.01074 0.02203 0.03835 0.04447 0.05584 Eigenvalues --- 0.06102 0.08791 0.09220 0.09336 0.12012 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17910 Eigenvalues --- 0.19445 0.21986 0.26185 0.26185 0.26185 Eigenvalues --- 0.26185 0.27557 0.28534 0.29167 0.30649 Eigenvalues --- 0.30766 0.30805 0.31369 0.31409 0.31410 Eigenvalues --- 0.31482 RFO step: Lambda=-1.09209802D-01 EMin= 5.39017834D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.06520848 RMS(Int)= 0.00243948 Iteration 2 RMS(Cart)= 0.00328157 RMS(Int)= 0.00079976 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00079975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86705 0.02775 0.00000 0.04540 0.04541 2.91247 R2 2.12014 -0.01582 0.00000 -0.02391 -0.02391 2.09623 R3 2.11803 -0.01471 0.00000 -0.02217 -0.02217 2.09586 R4 2.86113 -0.01450 0.00000 -0.02364 -0.02407 2.83707 R5 2.11939 -0.00964 0.00000 -0.01456 -0.01456 2.10483 R6 2.11936 -0.01542 0.00000 -0.02327 -0.02327 2.09609 R7 2.86722 -0.01640 0.00000 -0.02182 -0.02202 2.84520 R8 2.22988 -0.04995 0.00000 -0.08601 -0.08601 2.14386 R9 2.22988 -0.04868 0.00000 -0.08384 -0.08384 2.14604 R10 2.22988 -0.05093 0.00000 -0.08771 -0.08771 2.14217 R11 2.22988 -0.05102 0.00000 -0.08786 -0.08786 2.14202 R12 2.86017 -0.07485 0.00000 -0.11458 -0.11519 2.74498 R13 2.86651 -0.02670 0.00000 -0.04276 -0.04220 2.82430 R14 2.86665 -0.10160 0.00000 -0.15854 -0.15787 2.70879 A1 1.91153 -0.00914 0.00000 -0.02703 -0.02603 1.88550 A2 1.91320 0.00708 0.00000 0.01647 0.01663 1.92982 A3 1.94728 0.00213 0.00000 0.01565 0.01306 1.96034 A4 1.87271 -0.00012 0.00000 -0.00134 -0.00149 1.87122 A5 1.90288 -0.00205 0.00000 -0.01176 -0.01156 1.89133 A6 1.91468 0.00191 0.00000 0.00707 0.00796 1.92264 A7 1.91457 0.01403 0.00000 0.03300 0.03388 1.94845 A8 1.90153 -0.00292 0.00000 -0.02186 -0.02190 1.87963 A9 1.96218 -0.01423 0.00000 -0.00209 -0.00483 1.95735 A10 1.86693 -0.00312 0.00000 -0.00454 -0.00448 1.86245 A11 1.90170 0.00640 0.00000 0.01644 0.01629 1.91799 A12 1.91453 0.00037 0.00000 -0.02106 -0.02021 1.89431 A13 2.16810 -0.00712 0.00000 -0.02156 -0.02081 2.14729 A14 1.95062 0.01287 0.00000 0.03989 0.03718 1.98780 A15 2.16447 -0.00575 0.00000 -0.01833 -0.01762 2.14684 A16 2.16464 -0.00376 0.00000 -0.01437 -0.01377 2.15086 A17 2.16790 -0.00693 0.00000 -0.02191 -0.02133 2.14657 A18 1.95065 0.01069 0.00000 0.03628 0.03505 1.98570 A19 2.16080 -0.01647 0.00000 -0.04036 -0.04020 2.12060 A20 2.16088 -0.00832 0.00000 -0.02102 -0.02091 2.13997 A21 1.96150 0.02478 0.00000 0.06138 0.06083 2.02233 A22 2.16567 0.00011 0.00000 -0.00493 -0.00462 2.16104 A23 1.94901 0.00137 0.00000 0.01363 0.01205 1.96106 A24 2.16851 -0.00148 0.00000 -0.00870 -0.00830 2.16021 D1 2.58372 -0.00019 0.00000 -0.00711 -0.00705 2.57667 D2 0.54545 -0.00269 0.00000 -0.00775 -0.00775 0.53770 D3 -1.58059 0.00826 0.00000 0.03559 0.03526 -1.54533 D4 0.53345 0.00117 0.00000 0.00072 0.00054 0.53398 D5 -1.50483 -0.00134 0.00000 0.00008 -0.00016 -1.50499 D6 2.65232 0.00962 0.00000 0.04342 0.04284 2.69517 D7 -1.59101 -0.00751 0.00000 -0.02989 -0.03054 -1.62155 D8 2.65391 -0.01002 0.00000 -0.03053 -0.03124 2.62267 D9 0.52787 0.00094 0.00000 0.01281 0.01176 0.53963 D10 2.04952 0.01177 0.00000 0.03727 0.03677 2.08629 D11 -1.09208 0.02033 0.00000 0.08022 0.08016 -1.01192 D12 -2.12016 0.00032 0.00000 0.00559 0.00483 -2.11533 D13 1.02143 0.00889 0.00000 0.04854 0.04822 1.06965 D14 -0.07408 0.00009 0.00000 0.00120 0.00083 -0.07325 D15 3.06752 0.00865 0.00000 0.04415 0.04421 3.11173 D16 -2.62565 -0.01156 0.00000 -0.05009 -0.05037 -2.67602 D17 0.51595 -0.02393 0.00000 -0.10207 -0.10278 0.41317 D18 -0.49944 0.00130 0.00000 0.00185 0.00153 -0.49791 D19 2.64216 -0.01107 0.00000 -0.05013 -0.05088 2.59128 D20 1.53891 0.00143 0.00000 -0.00608 -0.00615 1.53276 D21 -1.60268 -0.01094 0.00000 -0.05805 -0.05855 -1.66124 D22 2.05809 0.02689 0.00000 0.13265 0.13251 2.19060 D23 -1.08351 0.02574 0.00000 0.12128 0.12177 -0.96173 D24 -1.08351 0.01456 0.00000 0.08080 0.08012 -1.00339 D25 2.05809 0.01341 0.00000 0.06943 0.06938 2.12747 D26 0.51972 -0.00058 0.00000 -0.01337 -0.01397 0.50575 D27 -2.62187 -0.00578 0.00000 -0.03884 -0.03906 -2.66094 D28 -2.62187 0.00057 0.00000 -0.00197 -0.00326 -2.62514 D29 0.51972 -0.00463 0.00000 -0.02745 -0.02835 0.49137 D30 -2.61661 -0.01124 0.00000 -0.06791 -0.06901 -2.68562 D31 0.52499 -0.00266 0.00000 -0.02488 -0.02565 0.49934 D32 0.52499 -0.00604 0.00000 -0.04243 -0.04361 0.48137 D33 -2.61661 0.00254 0.00000 0.00060 -0.00025 -2.61686 Item Value Threshold Converged? Maximum Force 0.101604 0.000450 NO RMS Force 0.022118 0.000300 NO Maximum Displacement 0.225841 0.001800 NO RMS Displacement 0.065155 0.001200 NO Predicted change in Energy=-5.729387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604251 1.075763 0.693619 2 6 0 -2.963240 1.194550 -0.023578 3 1 0 -1.794455 0.758148 1.739297 4 1 0 -1.098965 2.062103 0.736957 5 1 0 -2.952015 1.998603 -0.794281 6 1 0 -3.719184 1.488523 0.733034 7 1 0 -4.077928 -0.164521 -1.548849 8 1 0 -3.398879 -2.148855 0.371939 9 1 0 -0.681289 -2.193083 -0.030117 10 1 0 0.308664 0.308761 -0.395192 11 6 0 -3.391507 -0.107102 -0.647415 12 6 0 -2.791706 -1.279100 -0.033692 13 6 0 -1.298032 -1.242508 0.002317 14 6 0 -0.705234 0.061822 0.047380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541212 0.000000 3 H 1.109278 2.159683 0.000000 4 H 1.109080 2.192392 1.785690 0.000000 5 H 2.209514 1.113828 3.049212 2.404687 0.000000 6 H 2.155195 1.109203 2.291417 2.682267 1.783654 7 H 3.561748 2.327242 4.108219 4.365431 2.552677 8 H 3.704367 3.394786 3.590892 4.811965 4.331417 9 H 3.472896 4.084532 3.616590 4.343899 4.828082 10 H 2.330890 3.409997 3.030034 2.517417 3.694166 11 C 2.528206 1.505616 2.999270 3.446402 2.156088 12 C 2.735766 2.479611 2.878954 3.823992 3.368611 13 C 2.438452 2.951752 2.695581 3.391132 3.724920 14 C 1.501311 2.527192 2.129285 2.152130 3.083430 6 7 8 9 10 6 H 0.000000 7 H 2.840464 0.000000 8 H 3.669265 2.843961 0.000000 9 H 4.833779 4.237779 2.747526 0.000000 10 H 4.346066 4.560385 4.513784 2.715237 0.000000 11 C 2.135187 1.134484 2.282081 3.475293 3.732001 12 C 3.017917 2.278674 1.135636 2.299834 3.502040 13 C 3.722157 3.360952 2.317681 1.133586 2.268463 14 C 3.404334 3.738214 3.499736 2.256363 1.133507 11 12 13 14 11 C 0.000000 12 C 1.452583 0.000000 13 C 2.468591 1.494556 0.000000 14 C 2.779810 2.481534 1.433428 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631793 -1.162588 0.347538 2 6 0 1.445045 0.089608 -0.034510 3 1 0 0.470838 -1.145848 1.444950 4 1 0 1.202552 -2.084296 0.113559 5 1 0 2.115701 -0.105179 -0.902204 6 1 0 2.099965 0.341327 0.824587 7 1 0 0.868200 2.118949 -1.016894 8 1 0 -1.160190 2.018399 0.973996 9 1 0 -2.636744 -0.059008 -0.052194 10 1 0 -1.038619 -2.023628 -1.031367 11 6 0 0.561344 1.273327 -0.325651 12 6 0 -0.745763 1.200638 0.303782 13 6 0 -1.503604 -0.045252 -0.023527 14 6 0 -0.709099 -1.199185 -0.326704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0218170 4.7581902 2.7585809 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.5643242046 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996726 -0.004984 -0.002940 0.080647 Ang= -9.28 deg. 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 canonical form, NReq=17064234. 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) = -233.321833082 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0127 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020686728 0.010867062 0.002872996 2 6 -0.002243530 0.008847831 -0.040628356 3 1 0.001901194 0.002389141 -0.007772690 4 1 -0.007179049 -0.005369115 0.001013478 5 1 -0.000087172 -0.001771620 0.006632571 6 1 0.003193805 -0.003721030 -0.007177618 7 1 0.000386480 0.001410576 0.035676298 8 1 0.017684929 0.008995152 -0.033540676 9 1 -0.018904848 0.021765518 -0.007815024 10 1 -0.022776482 -0.007760972 0.018653176 11 6 -0.001420594 -0.045875582 0.029430255 12 6 -0.013284048 0.020759038 -0.013440644 13 6 0.020962854 0.050676793 0.016470314 14 6 0.001079734 -0.061212791 -0.000374079 ------------------------------------------------------------------- Cartesian Forces: Max 0.061212791 RMS 0.020680549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062611920 RMS 0.014288357 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= -5.92D-02 DEPred=-5.73D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 5.0454D-01 1.2670D+00 Trust test= 1.03D+00 RLast= 4.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.00543 0.00555 0.00561 0.00572 Eigenvalues --- 0.00988 0.02011 0.03817 0.04269 0.05609 Eigenvalues --- 0.06078 0.08859 0.09313 0.09388 0.12068 Eigenvalues --- 0.15802 0.15971 0.15975 0.15997 0.18356 Eigenvalues --- 0.19713 0.20944 0.24380 0.26185 0.26185 Eigenvalues --- 0.26214 0.27276 0.27925 0.29323 0.29578 Eigenvalues --- 0.30706 0.31285 0.31391 0.31408 0.31467 Eigenvalues --- 0.32383 RFO step: Lambda=-2.02908272D-02 EMin= 5.38997439D-03 Quartic linear search produced a step of 1.47964. Iteration 1 RMS(Cart)= 0.12032090 RMS(Int)= 0.05095150 Iteration 2 RMS(Cart)= 0.04426442 RMS(Int)= 0.00675421 Iteration 3 RMS(Cart)= 0.00306641 RMS(Int)= 0.00555912 Iteration 4 RMS(Cart)= 0.00002101 RMS(Int)= 0.00555908 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00555908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91247 0.01377 0.06720 -0.03022 0.03772 2.95019 R2 2.09623 -0.00834 -0.03537 0.01231 -0.02306 2.07317 R3 2.09586 -0.00801 -0.03280 0.00963 -0.02317 2.07269 R4 2.83707 -0.00482 -0.03561 0.03251 -0.00432 2.83275 R5 2.10483 -0.00587 -0.02154 0.00200 -0.01954 2.08529 R6 2.09609 -0.00806 -0.03444 0.01244 -0.02200 2.07409 R7 2.84520 -0.00608 -0.03258 0.03141 -0.00387 2.84133 R8 2.14386 -0.02865 -0.12727 0.02943 -0.09784 2.04603 R9 2.14604 -0.02832 -0.12405 0.02542 -0.09863 2.04741 R10 2.14217 -0.02831 -0.12978 0.03751 -0.09227 2.04990 R11 2.14202 -0.02935 -0.13000 0.02941 -0.10059 2.04143 R12 2.74498 -0.05152 -0.17044 -0.02294 -0.19755 2.54743 R13 2.82430 -0.01348 -0.06245 0.02504 -0.03446 2.78984 R14 2.70879 -0.06261 -0.23359 0.01462 -0.21442 2.49437 A1 1.88550 -0.00593 -0.03851 -0.01245 -0.04438 1.84113 A2 1.92982 0.00438 0.02460 -0.01692 0.00743 1.93725 A3 1.96034 -0.00137 0.01932 -0.00671 -0.00204 1.95830 A4 1.87122 -0.00041 -0.00221 -0.00201 -0.00576 1.86546 A5 1.89133 -0.00095 -0.01710 0.00386 -0.01375 1.87758 A6 1.92264 0.00398 0.01178 0.03384 0.05281 1.97545 A7 1.94845 0.00940 0.05014 -0.01141 0.04352 1.99198 A8 1.87963 -0.00341 -0.03241 -0.02456 -0.05638 1.82325 A9 1.95735 -0.00961 -0.00715 0.01960 -0.00400 1.95335 A10 1.86245 -0.00190 -0.00663 -0.00220 -0.00885 1.85360 A11 1.91799 0.00538 0.02410 0.02151 0.04488 1.96287 A12 1.89431 0.00006 -0.02991 -0.00507 -0.02889 1.86542 A13 2.14729 -0.00776 -0.03079 -0.04325 -0.06632 2.08097 A14 1.98780 0.01199 0.05501 0.06036 0.09813 2.08593 A15 2.14684 -0.00465 -0.02608 -0.01443 -0.03313 2.11371 A16 2.15086 -0.00139 -0.02038 0.00238 -0.01876 2.13210 A17 2.14657 -0.00509 -0.03156 -0.01816 -0.05138 2.09520 A18 1.98570 0.00646 0.05186 0.01395 0.05040 2.03610 A19 2.12060 -0.01202 -0.05948 -0.02733 -0.08889 2.03171 A20 2.13997 -0.00309 -0.03094 0.01852 -0.01843 2.12154 A21 2.02233 0.01498 0.09000 0.00506 0.08593 2.10826 A22 2.16104 -0.00251 -0.00684 -0.03396 -0.03837 2.12268 A23 1.96106 0.00429 0.01784 0.04938 0.05849 2.01955 A24 2.16021 -0.00205 -0.01228 -0.01475 -0.02314 2.13707 D1 2.57667 -0.00093 -0.01043 -0.02659 -0.03665 2.54002 D2 0.53770 -0.00181 -0.01146 -0.00268 -0.01445 0.52325 D3 -1.54533 0.00603 0.05217 0.00778 0.05655 -1.48878 D4 0.53398 0.00061 0.00079 -0.00743 -0.00831 0.52567 D5 -1.50499 -0.00027 -0.00024 0.01648 0.01388 -1.49110 D6 2.69517 0.00757 0.06339 0.02694 0.08489 2.78006 D7 -1.62155 -0.00683 -0.04519 -0.03404 -0.08231 -1.70385 D8 2.62267 -0.00771 -0.04622 -0.01013 -0.06011 2.56256 D9 0.53963 0.00014 0.01741 0.00033 0.01090 0.55053 D10 2.08629 0.00893 0.05441 0.07690 0.12644 2.21273 D11 -1.01192 0.01571 0.11860 0.06053 0.17557 -0.83635 D12 -2.11533 0.00010 0.00715 0.05988 0.06221 -2.05311 D13 1.06965 0.00688 0.07135 0.04350 0.11134 1.18099 D14 -0.07325 0.00128 0.00122 0.07864 0.07692 0.00367 D15 3.11173 0.00807 0.06542 0.06226 0.12604 -3.04541 D16 -2.67602 -0.01027 -0.07454 -0.14346 -0.21933 -2.89535 D17 0.41317 -0.01912 -0.15208 -0.08768 -0.24309 0.17008 D18 -0.49791 -0.00098 0.00226 -0.12803 -0.12790 -0.62581 D19 2.59128 -0.00984 -0.07528 -0.07225 -0.15165 2.43962 D20 1.53276 -0.00025 -0.00910 -0.12165 -0.13103 1.40173 D21 -1.66124 -0.00910 -0.08664 -0.06587 -0.15478 -1.81602 D22 2.19060 0.02367 0.19607 0.31305 0.50858 2.69918 D23 -0.96173 0.02131 0.18018 0.12521 0.30673 -0.65500 D24 -1.00339 0.01471 0.11855 0.36782 0.48335 -0.52004 D25 2.12747 0.01236 0.10266 0.17999 0.28149 2.40896 D26 0.50575 -0.00198 -0.02067 -0.08735 -0.11323 0.39252 D27 -2.66094 -0.00756 -0.05780 -0.25097 -0.30696 -2.96790 D28 -2.62514 0.00035 -0.00483 0.09982 0.08390 -2.54123 D29 0.49137 -0.00523 -0.04195 -0.06380 -0.10983 0.38153 D30 -2.68562 -0.01178 -0.10211 -0.19051 -0.30081 -2.98643 D31 0.49934 -0.00499 -0.03795 -0.20631 -0.25082 0.24851 D32 0.48137 -0.00600 -0.06453 -0.02416 -0.09601 0.38536 D33 -2.61686 0.00079 -0.00037 -0.03997 -0.04603 -2.66288 Item Value Threshold Converged? Maximum Force 0.062612 0.000450 NO RMS Force 0.014288 0.000300 NO Maximum Displacement 0.702238 0.001800 NO RMS Displacement 0.160654 0.001200 NO Predicted change in Energy=-7.515844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569789 1.118514 0.670846 2 6 0 -2.939680 1.194886 -0.074016 3 1 0 -1.817092 0.901917 1.717506 4 1 0 -1.060904 2.090054 0.658255 5 1 0 -2.967565 1.934505 -0.892471 6 1 0 -3.645615 1.552780 0.686387 7 1 0 -4.225330 -0.233036 -1.227732 8 1 0 -3.271247 -2.227357 0.000330 9 1 0 -0.751975 -2.078448 -0.164293 10 1 0 0.301848 0.163975 -0.164588 11 6 0 -3.418137 -0.162339 -0.509606 12 6 0 -2.779151 -1.264630 -0.069303 13 6 0 -1.310702 -1.174484 0.053374 14 6 0 -0.712683 -0.003234 0.166730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561171 0.000000 3 H 1.097074 2.134382 0.000000 4 H 1.096819 2.206207 1.762243 0.000000 5 H 2.250240 1.103487 3.033448 2.462581 0.000000 6 H 2.120821 1.097562 2.197800 2.640111 1.760187 7 H 3.533155 2.241186 3.970158 4.355145 2.528361 8 H 3.813057 3.439071 3.854299 4.894744 4.267366 9 H 3.403945 3.938136 3.682148 4.260097 4.641430 10 H 2.260999 3.402717 2.928607 2.498788 3.788621 11 C 2.539772 1.503568 2.942110 3.463195 2.178613 12 C 2.773041 2.464754 2.968530 3.838700 3.308712 13 C 2.388773 2.878144 2.708728 3.329487 3.647688 14 C 1.499027 2.540269 2.108061 2.178235 3.156142 6 7 8 9 10 6 H 0.000000 7 H 2.681242 0.000000 8 H 3.860086 2.528977 0.000000 9 H 4.720447 4.074388 2.529033 0.000000 10 H 4.270292 4.667251 4.302636 2.477701 0.000000 11 C 2.103278 1.082711 2.132115 3.301383 3.750174 12 C 3.042964 2.120749 1.083444 2.186496 3.397432 13 C 3.645612 3.320031 2.226004 1.084761 2.106964 14 C 3.360552 3.786293 3.394210 2.101816 1.080279 11 12 13 14 11 C 0.000000 12 C 1.348042 0.000000 13 C 2.404717 1.476319 0.000000 14 C 2.793246 2.432513 1.319963 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763044 -1.130923 0.279414 2 6 0 1.417526 0.233092 -0.105775 3 1 0 0.715976 -1.134139 1.375473 4 1 0 1.403886 -1.971178 -0.014364 5 1 0 2.062984 0.187329 -0.999627 6 1 0 2.079054 0.467730 0.738008 7 1 0 0.675390 2.273618 -0.661118 8 1 0 -1.491390 1.927912 0.596371 9 1 0 -2.489245 -0.252316 -0.207928 10 1 0 -0.955185 -2.096324 -0.828650 11 6 0 0.402816 1.339736 -0.185900 12 6 0 -0.852895 1.122481 0.253652 13 6 0 -1.423994 -0.213759 -0.006784 14 6 0 -0.640075 -1.251067 -0.234302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1425146 5.0314614 2.7632485 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8349460751 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998748 -0.006453 -0.006114 -0.049232 Ang= -5.74 deg. 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 canonical form, NReq=17064234. 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) = -233.385471452 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554484 0.007091243 -0.002515669 2 6 0.003955366 0.001649870 -0.011349694 3 1 0.002504152 0.001064420 0.001130968 4 1 -0.001115898 -0.000917169 -0.000985987 5 1 0.002470617 -0.001908102 0.000677313 6 1 -0.004063663 0.001495557 -0.004120943 7 1 -0.015450676 0.000414775 0.010500532 8 1 0.002363283 -0.005618494 -0.013592676 9 1 0.000412028 -0.002998006 -0.003492504 10 1 0.007270012 -0.000374844 0.007136096 11 6 -0.002901318 0.004789358 0.008094230 12 6 0.007555395 -0.001882738 0.000366763 13 6 -0.011701702 -0.023360885 0.002700309 14 6 0.008147920 0.020555016 0.005451263 ------------------------------------------------------------------- Cartesian Forces: Max 0.023360885 RMS 0.007439159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028464830 RMS 0.005351130 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.36D-02 DEPred=-7.52D-02 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 8.4853D-01 3.5926D+00 Trust test= 8.47D-01 RLast= 1.20D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00561 0.00574 0.00607 0.00752 Eigenvalues --- 0.00831 0.01427 0.03593 0.03955 0.05765 Eigenvalues --- 0.06152 0.08742 0.09298 0.09736 0.12148 Eigenvalues --- 0.15369 0.15665 0.15866 0.15935 0.19672 Eigenvalues --- 0.20540 0.21960 0.25906 0.26185 0.26188 Eigenvalues --- 0.26300 0.27416 0.28959 0.29616 0.30727 Eigenvalues --- 0.30989 0.31374 0.31398 0.31451 0.31734 Eigenvalues --- 0.35244 RFO step: Lambda=-2.66154561D-02 EMin= 5.41558620D-03 Quartic linear search produced a step of 0.21661. Iteration 1 RMS(Cart)= 0.10723518 RMS(Int)= 0.01843285 Iteration 2 RMS(Cart)= 0.01978756 RMS(Int)= 0.00363627 Iteration 3 RMS(Cart)= 0.00035493 RMS(Int)= 0.00362223 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00362223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95019 0.00641 0.00817 0.00209 0.01139 2.96157 R2 2.07317 0.00029 -0.00500 0.00839 0.00339 2.07656 R3 2.07269 -0.00131 -0.00502 0.00346 -0.00155 2.07113 R4 2.83275 0.00324 -0.00093 0.01072 0.01081 2.84356 R5 2.08529 -0.00184 -0.00423 0.00042 -0.00381 2.08148 R6 2.07409 0.00024 -0.00476 0.00792 0.00315 2.07724 R7 2.84133 0.00245 -0.00084 0.00803 0.00535 2.84668 R8 2.04603 0.00452 -0.02119 0.04644 0.02525 2.07128 R9 2.04741 0.00305 -0.02136 0.04125 0.01989 2.06730 R10 2.04990 0.00341 -0.01999 0.04118 0.02119 2.07109 R11 2.04143 0.00458 -0.02179 0.04747 0.02568 2.06711 R12 2.54743 0.00959 -0.04279 0.09022 0.04489 2.59232 R13 2.78984 0.00139 -0.00747 0.02054 0.01326 2.80309 R14 2.49437 0.02846 -0.04645 0.15488 0.11038 2.60474 A1 1.84113 -0.00244 -0.00961 -0.00773 -0.01493 1.82620 A2 1.93725 0.00161 0.00161 0.00749 0.00986 1.94711 A3 1.95830 0.00286 -0.00044 0.03722 0.03049 1.98878 A4 1.86546 -0.00007 -0.00125 -0.00793 -0.00999 1.85547 A5 1.87758 -0.00102 -0.00298 -0.00981 -0.01314 1.86444 A6 1.97545 -0.00130 0.01144 -0.02143 -0.00680 1.96865 A7 1.99198 0.00191 0.00943 0.00691 0.01992 2.01189 A8 1.82325 -0.00087 -0.01221 -0.00458 -0.01533 1.80792 A9 1.95335 0.00181 -0.00087 0.03957 0.02792 1.98127 A10 1.85360 -0.00050 -0.00192 -0.01111 -0.01399 1.83960 A11 1.96287 -0.00077 0.00972 -0.00878 0.00158 1.96445 A12 1.86542 -0.00206 -0.00626 -0.02804 -0.03010 1.83532 A13 2.08097 -0.00337 -0.01436 -0.01579 -0.02352 2.05746 A14 2.08593 0.00348 0.02126 0.02141 0.02905 2.11498 A15 2.11371 -0.00022 -0.00718 -0.00744 -0.00826 2.10545 A16 2.13210 -0.00168 -0.00406 -0.02253 -0.02200 2.11010 A17 2.09520 -0.00264 -0.01113 -0.01942 -0.02646 2.06874 A18 2.03610 0.00445 0.01092 0.04287 0.04080 2.07690 A19 2.03171 0.00142 -0.01926 0.00668 -0.00965 2.02206 A20 2.12154 0.00224 -0.00399 -0.00502 -0.00733 2.11421 A21 2.10826 -0.00396 0.01861 0.00077 0.01086 2.11912 A22 2.12268 -0.00136 -0.00831 -0.01287 -0.01873 2.10395 A23 2.01955 0.00080 0.01267 0.01746 0.02352 2.04307 A24 2.13707 0.00033 -0.00501 -0.00734 -0.00932 2.12775 D1 2.54002 -0.00045 -0.00794 -0.00185 -0.00934 2.53068 D2 0.52325 -0.00027 -0.00313 0.01091 0.00733 0.53057 D3 -1.48878 0.00179 0.01225 0.02774 0.03866 -1.45012 D4 0.52567 0.00019 -0.00180 0.00813 0.00598 0.53165 D5 -1.49110 0.00038 0.00301 0.02089 0.02264 -1.46846 D6 2.78006 0.00243 0.01839 0.03771 0.05397 2.83403 D7 -1.70385 -0.00166 -0.01783 0.00104 -0.01858 -1.72244 D8 2.56256 -0.00147 -0.01302 0.01380 -0.00192 2.56064 D9 0.55053 0.00058 0.00236 0.03062 0.02941 0.57995 D10 2.21273 0.00479 0.02739 0.09024 0.11661 2.32934 D11 -0.83635 0.00747 0.03803 0.12318 0.16055 -0.67580 D12 -2.05311 0.00278 0.01348 0.09530 0.10693 -1.94619 D13 1.18099 0.00546 0.02412 0.12824 0.15087 1.33186 D14 0.00367 0.00127 0.01666 0.06659 0.08250 0.08616 D15 -3.04541 0.00396 0.02730 0.09953 0.12644 -2.91897 D16 -2.89535 -0.00670 -0.04751 -0.15516 -0.20356 -3.09891 D17 0.17008 -0.00845 -0.05266 -0.18247 -0.23717 -0.06709 D18 -0.62581 -0.00314 -0.02770 -0.11847 -0.14781 -0.77362 D19 2.43962 -0.00488 -0.03285 -0.14578 -0.18142 2.25820 D20 1.40173 -0.00541 -0.02838 -0.15377 -0.18162 1.22011 D21 -1.81602 -0.00716 -0.03353 -0.18107 -0.21523 -2.03125 D22 2.69918 0.01011 0.11017 0.20828 0.31858 3.01776 D23 -0.65500 0.01056 0.06644 0.21120 0.27798 -0.37702 D24 -0.52004 0.00819 0.10470 0.18010 0.28342 -0.23662 D25 2.40896 0.00864 0.06097 0.18302 0.24283 2.65179 D26 0.39252 -0.00282 -0.02453 -0.06590 -0.09197 0.30055 D27 -2.96790 -0.00393 -0.06649 -0.05444 -0.12164 -3.08954 D28 -2.54123 -0.00336 0.01817 -0.06813 -0.05266 -2.59389 D29 0.38153 -0.00447 -0.02379 -0.05667 -0.08233 0.29921 D30 -2.98643 -0.00692 -0.06516 -0.09969 -0.16747 3.12929 D31 0.24851 -0.00411 -0.05433 -0.06614 -0.12237 0.12614 D32 0.38536 -0.00559 -0.02080 -0.11326 -0.13612 0.24924 D33 -2.66288 -0.00279 -0.00997 -0.07971 -0.09102 -2.75390 Item Value Threshold Converged? Maximum Force 0.028465 0.000450 NO RMS Force 0.005351 0.000300 NO Maximum Displacement 0.467231 0.001800 NO RMS Displacement 0.121597 0.001200 NO Predicted change in Energy=-2.534346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556010 1.156158 0.651188 2 6 0 -2.928416 1.196018 -0.104468 3 1 0 -1.824634 1.015405 1.707381 4 1 0 -1.035334 2.118738 0.591652 5 1 0 -2.969571 1.877194 -0.969074 6 1 0 -3.618941 1.622913 0.636642 7 1 0 -4.420018 -0.225240 -0.982046 8 1 0 -3.224585 -2.296574 -0.246918 9 1 0 -0.731202 -2.102027 -0.247874 10 1 0 0.380127 0.147462 0.044669 11 6 0 -3.481968 -0.169492 -0.417837 12 6 0 -2.773893 -1.307276 -0.124736 13 6 0 -1.303407 -1.214947 0.046801 14 6 0 -0.680169 -0.005229 0.266037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567196 0.000000 3 H 1.098869 2.129261 0.000000 4 H 1.095997 2.218051 1.756470 0.000000 5 H 2.267884 1.101471 3.035947 2.497095 0.000000 6 H 2.115126 1.099231 2.176026 2.631139 1.750618 7 H 3.574669 2.239419 3.938050 4.407589 2.554250 8 H 3.938540 3.508021 4.092476 4.999100 4.243452 9 H 3.479137 3.965529 3.838880 4.314182 4.622189 10 H 2.265825 3.473927 2.894634 2.487700 3.903861 11 C 2.570890 1.506399 2.944026 3.498726 2.180673 12 C 2.855486 2.508141 3.106862 3.908116 3.300310 13 C 2.459925 2.911407 2.829077 3.388537 3.656425 14 C 1.504745 2.575826 2.104511 2.177936 3.210977 6 7 8 9 10 6 H 0.000000 7 H 2.584095 0.000000 8 H 4.037150 2.501978 0.000000 9 H 4.795476 4.203416 2.500962 0.000000 10 H 4.303479 4.922849 4.364893 2.526031 0.000000 11 C 2.084083 1.096074 2.149404 3.366050 3.902582 12 C 3.143217 2.148373 1.093967 2.195309 3.477471 13 C 3.709860 3.428018 2.224211 1.095976 2.165745 14 C 3.380026 3.948744 3.462288 2.159461 1.093868 11 12 13 14 11 C 0.000000 12 C 1.371798 0.000000 13 C 2.460689 1.483333 0.000000 14 C 2.888726 2.496339 1.378371 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044499 -0.932944 0.238480 2 6 0 1.323091 0.559370 -0.150732 3 1 0 1.081900 -0.945052 1.336646 4 1 0 1.847716 -1.595242 -0.104176 5 1 0 1.900426 0.703702 -1.077604 6 1 0 1.974419 0.919886 0.658038 7 1 0 0.203946 2.484474 -0.388401 8 1 0 -1.999726 1.563221 0.356593 9 1 0 -2.392091 -0.820071 -0.292084 10 1 0 -0.445128 -2.388138 -0.654483 11 6 0 0.098780 1.434959 -0.090349 12 6 0 -1.135297 0.911194 0.200432 13 6 0 -1.370279 -0.537613 -0.014089 14 6 0 -0.322704 -1.422096 -0.156164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9781384 4.9192433 2.6297991 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.6178947869 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992947 0.000019 -0.002734 -0.118529 Ang= 13.62 deg. 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 canonical form, NReq=17064234. 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) = -233.402033040 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003035073 -0.001819754 0.001527003 2 6 -0.002625606 -0.000405753 0.006133244 3 1 0.002372060 0.001927775 0.001672804 4 1 -0.000934803 -0.000753341 -0.002029043 5 1 0.003762781 -0.003103934 -0.001381773 6 1 -0.002587499 0.004577693 -0.004308036 7 1 -0.000761206 -0.000331332 0.011359040 8 1 0.002554042 0.004360020 -0.002874335 9 1 -0.001258646 0.004077429 0.004054086 10 1 -0.003285426 -0.003599767 0.007426886 11 6 0.014057670 -0.019380454 0.001212249 12 6 -0.001889331 0.019082092 -0.008722169 13 6 0.010708991 0.023515400 -0.000228239 14 6 -0.017077955 -0.028146073 -0.013841716 ------------------------------------------------------------------- Cartesian Forces: Max 0.028146073 RMS 0.008981238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035570425 RMS 0.005817716 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.66D-02 DEPred=-2.53D-02 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 1.4270D+00 2.6523D+00 Trust test= 6.53D-01 RLast= 8.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00566 0.00587 0.00618 0.00736 Eigenvalues --- 0.00801 0.01854 0.03701 0.04029 0.05745 Eigenvalues --- 0.06080 0.08961 0.09562 0.10265 0.12420 Eigenvalues --- 0.15274 0.15588 0.15770 0.15877 0.20540 Eigenvalues --- 0.21104 0.21990 0.26054 0.26185 0.26185 Eigenvalues --- 0.26413 0.27788 0.29221 0.29961 0.30750 Eigenvalues --- 0.31135 0.31377 0.31395 0.31459 0.32276 Eigenvalues --- 0.48881 RFO step: Lambda=-1.60000162D-02 EMin= 5.33625056D-03 Quartic linear search produced a step of 0.16280. Iteration 1 RMS(Cart)= 0.07816240 RMS(Int)= 0.00907851 Iteration 2 RMS(Cart)= 0.00737541 RMS(Int)= 0.00108053 Iteration 3 RMS(Cart)= 0.00008267 RMS(Int)= 0.00107687 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96157 -0.00400 0.00185 -0.00579 -0.00383 2.95774 R2 2.07656 0.00078 0.00055 0.00248 0.00303 2.07960 R3 2.07113 -0.00100 -0.00025 -0.00391 -0.00416 2.06697 R4 2.84356 0.00029 0.00176 0.00776 0.01031 2.85387 R5 2.08148 -0.00098 -0.00062 -0.00477 -0.00539 2.07609 R6 2.07724 0.00050 0.00051 0.00170 0.00221 2.07946 R7 2.84668 -0.00289 0.00087 -0.00228 -0.00223 2.84445 R8 2.07128 -0.00518 0.00411 -0.01416 -0.01005 2.06123 R9 2.06730 -0.00467 0.00324 -0.01410 -0.01086 2.05643 R10 2.07109 -0.00505 0.00345 -0.01356 -0.01011 2.06099 R11 2.06711 -0.00519 0.00418 -0.01425 -0.01007 2.05704 R12 2.59232 -0.02363 0.00731 -0.07466 -0.06819 2.52414 R13 2.80309 -0.00875 0.00216 -0.02678 -0.02466 2.77843 R14 2.60474 -0.03557 0.01797 -0.09365 -0.07491 2.52984 A1 1.82620 0.00113 -0.00243 0.01092 0.00920 1.83539 A2 1.94711 0.00065 0.00160 -0.00368 -0.00183 1.94528 A3 1.98878 -0.00200 0.00496 -0.00595 -0.00282 1.98597 A4 1.85547 -0.00067 -0.00163 -0.00455 -0.00638 1.84909 A5 1.86444 0.00028 -0.00214 0.01299 0.01113 1.87557 A6 1.96865 0.00071 -0.00111 -0.00714 -0.00756 1.96109 A7 2.01189 0.00284 0.00324 -0.00927 -0.00602 2.00587 A8 1.80792 0.00200 -0.00250 0.03017 0.02883 1.83675 A9 1.98127 -0.00691 0.00455 -0.02148 -0.02019 1.96107 A10 1.83960 -0.00165 -0.00228 -0.00510 -0.00760 1.83200 A11 1.96445 0.00066 0.00026 -0.01516 -0.01453 1.94992 A12 1.83532 0.00385 -0.00490 0.03211 0.02826 1.86358 A13 2.05746 -0.00017 -0.00383 -0.00651 -0.00947 2.04799 A14 2.11498 0.00122 0.00473 0.01686 0.01671 2.13169 A15 2.10545 -0.00103 -0.00134 -0.00186 -0.00229 2.10316 A16 2.11010 -0.00285 -0.00358 -0.00647 -0.00930 2.10081 A17 2.06874 -0.00208 -0.00431 -0.00488 -0.00835 2.06038 A18 2.07690 0.00515 0.00664 0.02660 0.02979 2.10669 A19 2.02206 0.00196 -0.00157 0.01852 0.01651 2.03857 A20 2.11421 -0.00156 -0.00119 0.00552 0.00369 2.11790 A21 2.11912 -0.00001 0.00177 -0.00235 -0.00336 2.11576 A22 2.10395 -0.00016 -0.00305 -0.00051 -0.00476 2.09919 A23 2.04307 0.00395 0.00383 0.02759 0.02913 2.07220 A24 2.12775 -0.00350 -0.00152 -0.01391 -0.01660 2.11114 D1 2.53068 0.00105 -0.00152 0.03232 0.03111 2.56179 D2 0.53057 0.00041 0.00119 0.02393 0.02504 0.55561 D3 -1.45012 -0.00217 0.00629 -0.02175 -0.01568 -1.46580 D4 0.53165 0.00090 0.00097 0.03332 0.03436 0.56601 D5 -1.46846 0.00026 0.00369 0.02494 0.02829 -1.44017 D6 2.83403 -0.00232 0.00879 -0.02074 -0.01243 2.82161 D7 -1.72244 0.00107 -0.00303 0.05178 0.04892 -1.67351 D8 2.56064 0.00043 -0.00031 0.04339 0.04285 2.60349 D9 0.57995 -0.00215 0.00479 -0.00228 0.00213 0.58208 D10 2.32934 0.00301 0.01898 0.14954 0.16819 2.49753 D11 -0.67580 0.00089 0.02614 0.04452 0.07010 -0.60570 D12 -1.94619 0.00349 0.01741 0.16785 0.18499 -1.76119 D13 1.33186 0.00137 0.02456 0.06283 0.08691 1.41877 D14 0.08616 0.00324 0.01343 0.16647 0.17995 0.26612 D15 -2.91897 0.00112 0.02058 0.06145 0.08187 -2.83711 D16 -3.09891 -0.00332 -0.03314 -0.17135 -0.20387 2.98041 D17 -0.06709 -0.00319 -0.03861 -0.08397 -0.12210 -0.18919 D18 -0.77362 -0.00526 -0.02406 -0.22094 -0.24486 -1.01848 D19 2.25820 -0.00513 -0.02954 -0.13357 -0.16309 2.09510 D20 1.22011 -0.00467 -0.02957 -0.21579 -0.24487 0.97524 D21 -2.03125 -0.00454 -0.03504 -0.12841 -0.16310 -2.19436 D22 3.01776 0.00208 0.05186 0.03194 0.08398 3.10174 D23 -0.37702 0.00278 0.04526 0.10038 0.14645 -0.23057 D24 -0.23662 0.00227 0.04614 0.12146 0.16788 -0.06873 D25 2.65179 0.00298 0.03953 0.18991 0.23036 2.88215 D26 0.30055 -0.00140 -0.01497 -0.07109 -0.08627 0.21428 D27 -3.08954 0.00008 -0.01980 0.02502 0.00576 -3.08378 D28 -2.59389 -0.00194 -0.00857 -0.13752 -0.14702 -2.74091 D29 0.29921 -0.00047 -0.01340 -0.04142 -0.05500 0.24421 D30 3.12929 0.00193 -0.02726 0.07636 0.04830 -3.10561 D31 0.12614 -0.00051 -0.01992 -0.03138 -0.05151 0.07463 D32 0.24924 -0.00013 -0.02216 -0.02653 -0.04966 0.19958 D33 -2.75390 -0.00257 -0.01482 -0.13427 -0.14946 -2.90337 Item Value Threshold Converged? Maximum Force 0.035570 0.000450 NO RMS Force 0.005818 0.000300 NO Maximum Displacement 0.416204 0.001800 NO RMS Displacement 0.080827 0.001200 NO Predicted change in Energy=-1.114965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563375 1.155406 0.640713 2 6 0 -2.935690 1.195432 -0.110887 3 1 0 -1.821388 1.054725 1.705766 4 1 0 -1.029339 2.105595 0.549432 5 1 0 -2.952081 1.824024 -1.011759 6 1 0 -3.633793 1.681241 0.587342 7 1 0 -4.500597 -0.250582 -0.761800 8 1 0 -3.181996 -2.266699 -0.372079 9 1 0 -0.709353 -2.084004 -0.248656 10 1 0 0.380383 0.084085 0.196568 11 6 0 -3.480366 -0.181299 -0.382224 12 6 0 -2.747561 -1.283486 -0.202443 13 6 0 -1.292858 -1.194469 -0.008416 14 6 0 -0.700006 -0.026868 0.269860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565169 0.000000 3 H 1.100474 2.135812 0.000000 4 H 1.093794 2.213276 1.751793 0.000000 5 H 2.259694 1.098621 3.042241 2.492696 0.000000 6 H 2.136816 1.100401 2.219957 2.639071 1.744203 7 H 3.545577 2.227908 3.869221 4.395512 2.600840 8 H 3.918735 3.480694 4.147355 4.959846 4.146814 9 H 3.466138 3.966139 3.861089 4.276924 4.569993 10 H 2.263446 3.510834 2.840354 2.489645 3.948766 11 C 2.551085 1.505218 2.939330 3.479281 2.167192 12 C 2.839261 2.487731 3.156943 3.873432 3.217676 13 C 2.452848 2.901900 2.876915 3.357240 3.587620 14 C 1.510203 2.576290 2.118766 2.175781 3.184367 6 7 8 9 10 6 H 0.000000 7 H 2.510672 0.000000 8 H 4.087889 2.440351 0.000000 9 H 4.840280 4.242438 2.482453 0.000000 10 H 4.337882 4.985422 4.305820 2.467055 0.000000 11 C 2.105387 1.090757 2.106660 3.364021 3.912902 12 C 3.193552 2.110190 1.088218 2.190264 3.437076 13 C 3.755611 3.427550 2.202446 1.090626 2.115763 14 C 3.409625 3.944472 3.404292 2.121498 1.088541 11 12 13 14 11 C 0.000000 12 C 1.335716 0.000000 13 C 2.439556 1.470283 0.000000 14 C 2.859976 2.448396 1.338732 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566796 -1.279971 0.218998 2 6 0 1.435983 -0.038071 -0.170810 3 1 0 0.642178 -1.351567 1.314551 4 1 0 0.995104 -2.206991 -0.172888 5 1 0 1.946101 -0.115943 -1.140698 6 1 0 2.245242 -0.006130 0.574149 7 1 0 1.243903 2.181379 -0.143903 8 1 0 -1.158911 2.237820 0.278726 9 1 0 -2.520677 0.227576 -0.238079 10 1 0 -1.466129 -1.989728 -0.478604 11 6 0 0.676585 1.255246 -0.043023 12 6 0 -0.644218 1.287235 0.153432 13 6 0 -1.460239 0.078264 -0.031579 14 6 0 -0.896042 -1.132104 -0.125894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0843736 4.9708024 2.6514531 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2158073692 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976887 -0.001327 -0.004481 0.213705 Ang= -24.69 deg. 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 canonical form, NReq=17064234. 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) = -233.412349437 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005890965 -0.000365513 -0.000888261 2 6 0.000705865 0.000792134 0.010424777 3 1 0.002912185 0.000602416 0.001163579 4 1 0.000101640 0.000587598 -0.002058290 5 1 0.004187780 -0.001646408 -0.002834393 6 1 -0.000965145 0.002496926 -0.003739318 7 1 -0.000196375 -0.000107065 0.003994267 8 1 0.000117229 0.000233942 -0.000327291 9 1 0.000223022 0.001565821 0.001451322 10 1 -0.000552857 -0.000155211 0.005162606 11 6 -0.006404495 0.006019960 -0.001016964 12 6 0.006507104 -0.007790722 -0.003200822 13 6 -0.000466284 -0.005421673 -0.004628899 14 6 -0.000278704 0.003187795 -0.003502312 ------------------------------------------------------------------- Cartesian Forces: Max 0.010424777 RMS 0.003527232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009430802 RMS 0.001900895 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.03D-02 DEPred=-1.11D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 2.4000D+00 2.2056D+00 Trust test= 9.25D-01 RLast= 7.35D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.00564 0.00581 0.00641 0.00701 Eigenvalues --- 0.00785 0.01517 0.03728 0.04266 0.05664 Eigenvalues --- 0.06030 0.08975 0.09510 0.10023 0.12300 Eigenvalues --- 0.15658 0.15756 0.15922 0.16019 0.20681 Eigenvalues --- 0.20756 0.21944 0.26134 0.26184 0.26185 Eigenvalues --- 0.26518 0.28659 0.29251 0.30031 0.30774 Eigenvalues --- 0.31121 0.31378 0.31398 0.31462 0.32434 Eigenvalues --- 0.53243 RFO step: Lambda=-5.63420803D-03 EMin= 5.21093016D-03 Quartic linear search produced a step of 0.41621. Iteration 1 RMS(Cart)= 0.07507172 RMS(Int)= 0.00811511 Iteration 2 RMS(Cart)= 0.00777299 RMS(Int)= 0.00140356 Iteration 3 RMS(Cart)= 0.00005503 RMS(Int)= 0.00140261 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95774 -0.00441 -0.00159 -0.02168 -0.02341 2.93433 R2 2.07960 0.00038 0.00126 0.00223 0.00350 2.08309 R3 2.06697 0.00073 -0.00173 0.00462 0.00289 2.06986 R4 2.85387 0.00017 0.00429 0.00094 0.00587 2.85974 R5 2.07609 0.00132 -0.00224 0.00684 0.00460 2.08069 R6 2.07946 -0.00066 0.00092 -0.00183 -0.00091 2.07855 R7 2.84445 0.00224 -0.00093 0.00886 0.00676 2.85121 R8 2.06123 -0.00120 -0.00418 -0.00222 -0.00640 2.05483 R9 2.05643 -0.00021 -0.00452 0.00286 -0.00167 2.05477 R10 2.06099 -0.00148 -0.00421 -0.00319 -0.00740 2.05359 R11 2.05704 -0.00091 -0.00419 -0.00079 -0.00498 2.05206 R12 2.52414 0.00943 -0.02838 0.04817 0.01903 2.54317 R13 2.77843 -0.00052 -0.01026 0.00228 -0.00757 2.77086 R14 2.52984 0.00346 -0.03118 0.02390 -0.00618 2.52365 A1 1.83539 0.00148 0.00383 0.02855 0.03298 1.86837 A2 1.94528 -0.00035 -0.00076 -0.01284 -0.01364 1.93165 A3 1.98597 0.00044 -0.00117 0.00168 -0.00157 1.98440 A4 1.84909 -0.00012 -0.00265 0.00108 -0.00159 1.84750 A5 1.87557 -0.00056 0.00463 0.00606 0.01080 1.88637 A6 1.96109 -0.00078 -0.00315 -0.01997 -0.02272 1.93837 A7 2.00587 -0.00169 -0.00251 -0.03667 -0.03958 1.96629 A8 1.83675 0.00111 0.01200 0.03027 0.04303 1.87978 A9 1.96107 0.00068 -0.00840 0.00505 -0.00795 1.95313 A10 1.83200 0.00007 -0.00316 0.00582 0.00324 1.83524 A11 1.94992 -0.00074 -0.00605 -0.02142 -0.02792 1.92201 A12 1.86358 0.00088 0.01176 0.02638 0.03859 1.90216 A13 2.04799 0.00010 -0.00394 0.00145 -0.00156 2.04643 A14 2.13169 -0.00025 0.00696 -0.00320 -0.00036 2.13132 A15 2.10316 0.00013 -0.00095 -0.00029 -0.00030 2.10286 A16 2.10081 0.00063 -0.00387 0.00926 0.00360 2.10441 A17 2.06038 0.00073 -0.00348 0.01134 0.00602 2.06640 A18 2.10669 -0.00122 0.01240 -0.00391 0.00417 2.11087 A19 2.03857 0.00245 0.00687 0.01910 0.02247 2.06104 A20 2.11790 -0.00036 0.00154 -0.00180 -0.00381 2.11409 A21 2.11576 -0.00197 -0.00140 -0.00303 -0.00781 2.10795 A22 2.09919 -0.00272 -0.00198 -0.01822 -0.02254 2.07665 A23 2.07220 0.00299 0.01212 0.01887 0.02917 2.10138 A24 2.11114 -0.00024 -0.00691 0.00152 -0.00788 2.10327 D1 2.56179 0.00099 0.01295 0.06744 0.08018 2.64197 D2 0.55561 0.00107 0.01042 0.05994 0.07042 0.62603 D3 -1.46580 -0.00097 -0.00653 0.00815 0.00153 -1.46426 D4 0.56601 0.00048 0.01430 0.05646 0.07046 0.63647 D5 -1.44017 0.00056 0.01177 0.04896 0.06070 -1.37947 D6 2.82161 -0.00148 -0.00517 -0.00284 -0.00819 2.81342 D7 -1.67351 0.00148 0.02036 0.09387 0.11419 -1.55932 D8 2.60349 0.00156 0.01783 0.08637 0.10443 2.70792 D9 0.58208 -0.00048 0.00089 0.03457 0.03554 0.61762 D10 2.49753 0.00129 0.07000 0.11523 0.18441 2.68194 D11 -0.60570 0.00050 0.02918 0.05128 0.08032 -0.52538 D12 -1.76119 0.00299 0.07700 0.15521 0.23155 -1.52964 D13 1.41877 0.00221 0.03617 0.09125 0.12746 1.54623 D14 0.26612 0.00207 0.07490 0.14920 0.22359 0.48971 D15 -2.83711 0.00128 0.03407 0.08524 0.11950 -2.71760 D16 2.98041 -0.00055 -0.08485 -0.02887 -0.11355 2.86686 D17 -0.18919 -0.00113 -0.05082 -0.11196 -0.16222 -0.35141 D18 -1.01848 -0.00297 -0.10191 -0.09464 -0.19651 -1.21499 D19 2.09510 -0.00355 -0.06788 -0.17773 -0.24518 1.84993 D20 0.97524 -0.00276 -0.10192 -0.08352 -0.18551 0.78974 D21 -2.19436 -0.00334 -0.06788 -0.16661 -0.23417 -2.42853 D22 3.10174 0.00046 0.03495 -0.00217 0.03202 3.13376 D23 -0.23057 0.00142 0.06095 0.10196 0.16277 -0.06780 D24 -0.06873 -0.00013 0.06987 -0.08781 -0.01820 -0.08693 D25 2.88215 0.00082 0.09588 0.01632 0.11254 2.99469 D26 0.21428 -0.00064 -0.03591 -0.00377 -0.04080 0.17348 D27 -3.08378 0.00022 0.00240 0.09730 0.09986 -2.98392 D28 -2.74091 -0.00157 -0.06119 -0.10537 -0.16851 -2.90942 D29 0.24421 -0.00071 -0.02289 -0.00431 -0.02785 0.21637 D30 -3.10561 0.00007 0.02010 0.03378 0.05235 -3.05325 D31 0.07463 -0.00067 -0.02144 -0.03018 -0.05302 0.02161 D32 0.19958 -0.00107 -0.02067 -0.07374 -0.09495 0.10463 D33 -2.90337 -0.00181 -0.06221 -0.13770 -0.20033 -3.10369 Item Value Threshold Converged? Maximum Force 0.009431 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.329472 0.001800 NO RMS Displacement 0.078339 0.001200 NO Predicted change in Energy=-5.046809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580595 1.155399 0.644390 2 6 0 -2.943916 1.195539 -0.097815 3 1 0 -1.801286 1.089778 1.722401 4 1 0 -1.037556 2.096637 0.506883 5 1 0 -2.891066 1.740870 -1.052877 6 1 0 -3.646072 1.770892 0.523290 7 1 0 -4.556164 -0.261246 -0.587451 8 1 0 -3.163055 -2.273365 -0.438498 9 1 0 -0.675177 -2.065339 -0.297262 10 1 0 0.360315 0.052298 0.365326 11 6 0 -3.504772 -0.187393 -0.320069 12 6 0 -2.731078 -1.287884 -0.281897 13 6 0 -1.279463 -1.183153 -0.103541 14 6 0 -0.718137 -0.029929 0.268538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552779 0.000000 3 H 1.102324 2.151738 0.000000 4 H 1.095322 2.193592 1.753436 0.000000 5 H 2.222797 1.101055 3.051837 2.448452 0.000000 6 H 2.158632 1.099920 2.303262 2.628828 1.747924 7 H 3.518284 2.227400 3.840577 4.374675 2.645306 8 H 3.928517 3.492475 4.223106 4.950597 4.070077 9 H 3.475578 3.977473 3.911768 4.254412 4.468596 10 H 2.249854 3.526960 2.755093 2.480606 3.928620 11 C 2.536874 1.508794 2.950375 3.462341 2.152171 12 C 2.855039 2.499316 3.245766 3.865899 3.129434 13 C 2.473642 2.903207 2.961854 3.344871 3.471082 14 C 1.513308 2.567115 2.130886 2.163590 3.098949 6 7 8 9 10 6 H 0.000000 7 H 2.488292 0.000000 8 H 4.185016 2.451849 0.000000 9 H 4.920995 4.289642 2.500552 0.000000 10 H 4.362299 5.017755 4.297555 2.448603 0.000000 11 C 2.136844 1.087369 2.117091 3.396147 3.932699 12 C 3.292667 2.116197 1.087337 2.198045 3.430991 13 C 3.836683 3.438146 2.201971 1.086712 2.105956 14 C 3.446833 3.939121 3.392717 2.113024 1.085905 11 12 13 14 11 C 0.000000 12 C 1.345787 0.000000 13 C 2.447534 1.466275 0.000000 14 C 2.852471 2.436670 1.335461 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769889 -1.172294 0.210737 2 6 0 1.423024 0.178135 -0.190361 3 1 0 0.901745 -1.284352 1.299395 4 1 0 1.307047 -2.011739 -0.243711 5 1 0 1.798770 0.176770 -1.225319 6 1 0 2.314195 0.318603 0.438851 7 1 0 0.920818 2.337711 0.022552 8 1 0 -1.499441 2.033916 0.270790 9 1 0 -2.537348 -0.189798 -0.209417 10 1 0 -1.164965 -2.216876 -0.265741 11 6 0 0.485371 1.341342 0.019911 12 6 0 -0.847354 1.178450 0.111853 13 6 0 -1.460273 -0.140595 -0.073655 14 6 0 -0.710793 -1.245745 -0.093051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0883874 4.9677441 2.6438552 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1476209284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.30D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997044 -0.001075 -0.004868 -0.076665 Ang= -8.81 deg. 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 canonical form, NReq=17064234. 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) = -233.417257485 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002621521 0.000600715 -0.001355053 2 6 0.001593472 -0.000422672 0.005423264 3 1 0.002184200 -0.000329927 0.000541893 4 1 -0.000212150 0.000526012 -0.000630153 5 1 0.002556489 -0.001287213 -0.001439787 6 1 0.000226448 0.000297345 -0.002267285 7 1 -0.001474168 -0.001089357 0.002485558 8 1 -0.000287269 0.000155986 -0.001571555 9 1 0.000875760 -0.000169578 -0.000878826 10 1 0.001167435 0.000957472 0.001371249 11 6 0.000532552 -0.002507363 -0.001877451 12 6 -0.001906609 0.002819563 -0.000762789 13 6 -0.003973147 -0.005624960 -0.000904725 14 6 0.001338507 0.006073978 0.001865660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073978 RMS 0.002144493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007238914 RMS 0.001367599 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.91D-03 DEPred=-5.05D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 3.7094D+00 2.3124D+00 Trust test= 9.73D-01 RLast= 7.71D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00566 0.00583 0.00624 0.00688 Eigenvalues --- 0.00809 0.01250 0.03824 0.04399 0.05563 Eigenvalues --- 0.05952 0.09156 0.09469 0.09669 0.12186 Eigenvalues --- 0.15810 0.15902 0.15956 0.16011 0.20752 Eigenvalues --- 0.21075 0.21830 0.26172 0.26185 0.26193 Eigenvalues --- 0.26616 0.28642 0.29425 0.30045 0.31082 Eigenvalues --- 0.31346 0.31379 0.31459 0.31767 0.34114 Eigenvalues --- 0.51871 RFO step: Lambda=-2.06309059D-03 EMin= 5.17121028D-03 Quartic linear search produced a step of 0.52519. Iteration 1 RMS(Cart)= 0.07068784 RMS(Int)= 0.00493160 Iteration 2 RMS(Cart)= 0.00469034 RMS(Int)= 0.00102135 Iteration 3 RMS(Cart)= 0.00002547 RMS(Int)= 0.00102101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93433 -0.00228 -0.01230 -0.01223 -0.02410 2.91023 R2 2.08309 0.00011 0.00184 0.00111 0.00294 2.08604 R3 2.06986 0.00043 0.00152 0.00161 0.00313 2.07298 R4 2.85974 -0.00203 0.00308 -0.00864 -0.00517 2.85457 R5 2.08069 0.00073 0.00242 0.00284 0.00525 2.08595 R6 2.07855 -0.00127 -0.00048 -0.00512 -0.00560 2.07295 R7 2.85121 0.00172 0.00355 0.00367 0.00657 2.85777 R8 2.05483 0.00089 -0.00336 0.00359 0.00023 2.05506 R9 2.05477 0.00020 -0.00087 -0.00027 -0.00114 2.05363 R10 2.05359 0.00078 -0.00388 0.00315 -0.00073 2.05286 R11 2.05206 0.00135 -0.00262 0.00611 0.00350 2.05556 R12 2.54317 -0.00314 0.00999 -0.02899 -0.01959 2.52358 R13 2.77086 0.00088 -0.00398 0.00090 -0.00309 2.76777 R14 2.52365 0.00724 -0.00325 0.01846 0.01563 2.53928 A1 1.86837 0.00161 0.01732 0.03298 0.05071 1.91909 A2 1.93165 0.00024 -0.00716 -0.00916 -0.01701 1.91463 A3 1.98440 -0.00123 -0.00082 -0.01302 -0.01515 1.96925 A4 1.84750 -0.00033 -0.00084 0.00005 -0.00063 1.84687 A5 1.88637 -0.00048 0.00567 -0.00248 0.00296 1.88933 A6 1.93837 0.00028 -0.01193 -0.00561 -0.01782 1.92055 A7 1.96629 -0.00187 -0.02079 -0.03119 -0.05242 1.91387 A8 1.87978 -0.00019 0.02260 0.02064 0.04254 1.92233 A9 1.95313 0.00301 -0.00417 0.01453 0.00605 1.95918 A10 1.83524 0.00073 0.00170 0.00570 0.00891 1.84416 A11 1.92201 -0.00102 -0.01466 -0.02389 -0.04002 1.88199 A12 1.90216 -0.00079 0.02026 0.01650 0.03606 1.93822 A13 2.04643 0.00125 -0.00082 0.01405 0.01432 2.06075 A14 2.13132 -0.00080 -0.00019 -0.00854 -0.01148 2.11985 A15 2.10286 -0.00044 -0.00016 -0.00266 -0.00182 2.10105 A16 2.10441 -0.00042 0.00189 -0.00769 -0.00614 2.09827 A17 2.06640 0.00054 0.00316 0.00305 0.00580 2.07220 A18 2.11087 -0.00015 0.00219 0.00246 0.00134 2.11221 A19 2.06104 0.00056 0.01180 0.00479 0.01550 2.07654 A20 2.11409 -0.00036 -0.00200 -0.00656 -0.00972 2.10437 A21 2.10795 -0.00022 -0.00410 0.00067 -0.00585 2.10210 A22 2.07665 -0.00108 -0.01184 -0.00707 -0.01946 2.05719 A23 2.10138 -0.00039 0.01532 -0.00004 0.01404 2.11542 A24 2.10327 0.00150 -0.00414 0.00993 0.00512 2.10839 D1 2.64197 0.00077 0.04211 0.04794 0.08929 2.73127 D2 0.62603 0.00103 0.03698 0.04556 0.08289 0.70892 D3 -1.46426 0.00033 0.00081 0.00320 0.00381 -1.46045 D4 0.63647 0.00015 0.03700 0.03416 0.07060 0.70707 D5 -1.37947 0.00040 0.03188 0.03178 0.06419 -1.31528 D6 2.81342 -0.00030 -0.00430 -0.01057 -0.01489 2.79853 D7 -1.55932 0.00053 0.05997 0.05933 0.11845 -1.44088 D8 2.70792 0.00079 0.05485 0.05695 0.11204 2.81996 D9 0.61762 0.00009 0.01867 0.01460 0.03296 0.65059 D10 2.68194 0.00025 0.09685 -0.03954 0.05687 2.73880 D11 -0.52538 0.00086 0.04218 0.00980 0.05208 -0.47329 D12 -1.52964 0.00119 0.12161 -0.00791 0.11316 -1.41648 D13 1.54623 0.00181 0.06694 0.04143 0.10838 1.65461 D14 0.48971 0.00067 0.11743 -0.01237 0.10444 0.59415 D15 -2.71760 0.00128 0.06276 0.03697 0.09966 -2.61794 D16 2.86686 -0.00059 -0.05964 -0.07615 -0.13629 2.73057 D17 -0.35141 -0.00047 -0.08519 -0.03375 -0.11900 -0.47041 D18 -1.21499 -0.00157 -0.10321 -0.12448 -0.22769 -1.44268 D19 1.84993 -0.00145 -0.12876 -0.08207 -0.21040 1.63953 D20 0.78974 -0.00169 -0.09743 -0.12148 -0.21970 0.57004 D21 -2.42853 -0.00157 -0.12298 -0.07907 -0.20241 -2.63094 D22 3.13376 0.00070 0.01682 0.07072 0.08656 -3.06287 D23 -0.06780 0.00022 0.08548 0.02739 0.11197 0.04416 D24 -0.08693 0.00090 -0.00956 0.11518 0.10492 0.01798 D25 2.99469 0.00041 0.05911 0.07184 0.13033 3.12502 D26 0.17348 -0.00005 -0.02143 0.02938 0.00694 0.18042 D27 -2.98392 -0.00108 0.05245 -0.04926 0.00249 -2.98143 D28 -2.90942 0.00045 -0.08850 0.07215 -0.01769 -2.92712 D29 0.21637 -0.00057 -0.01462 -0.00648 -0.02215 0.19422 D30 -3.05325 -0.00084 0.02749 -0.09012 -0.06380 -3.11706 D31 0.02161 -0.00032 -0.02785 -0.04067 -0.06964 -0.04802 D32 0.10463 0.00021 -0.04987 -0.00918 -0.05951 0.04512 D33 -3.10369 0.00073 -0.10521 0.04026 -0.06534 3.11415 Item Value Threshold Converged? Maximum Force 0.007239 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.309413 0.001800 NO RMS Displacement 0.072524 0.001200 NO Predicted change in Energy=-1.761749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597259 1.158273 0.668340 2 6 0 -2.939535 1.183335 -0.086210 3 1 0 -1.777548 1.127373 1.756962 4 1 0 -1.050876 2.091085 0.482099 5 1 0 -2.794850 1.626626 -1.086715 6 1 0 -3.650319 1.841007 0.429128 7 1 0 -4.590818 -0.292058 -0.423717 8 1 0 -3.164148 -2.259452 -0.528371 9 1 0 -0.659928 -2.028332 -0.382214 10 1 0 0.334550 0.051448 0.458022 11 6 0 -3.517692 -0.201572 -0.272555 12 6 0 -2.735302 -1.282720 -0.320831 13 6 0 -1.285950 -1.174277 -0.139749 14 6 0 -0.738344 -0.027632 0.297227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540025 0.000000 3 H 1.103882 2.179594 0.000000 4 H 1.096976 2.171179 1.755582 0.000000 5 H 2.175729 1.103835 3.061153 2.391306 0.000000 6 H 2.176787 1.096959 2.404098 2.611981 1.753729 7 H 3.501063 2.239962 3.832053 4.362460 2.710428 8 H 3.945644 3.478324 4.314625 4.941066 3.943315 9 H 3.483778 3.949561 3.972861 4.227230 4.291030 10 H 2.236333 3.506706 2.702928 2.465787 3.828909 11 C 2.534270 1.512269 2.985487 3.451225 2.127832 12 C 2.869155 2.485596 3.323110 3.855457 3.009057 13 C 2.488114 2.880198 3.022710 3.332348 3.319425 14 C 1.510574 2.541398 2.131856 2.149608 2.980114 6 7 8 9 10 6 H 0.000000 7 H 2.482307 0.000000 8 H 4.238741 2.432485 0.000000 9 H 4.957065 4.297473 2.519106 0.000000 10 H 4.368356 5.015447 4.307448 2.453664 0.000000 11 C 2.163811 1.087492 2.103641 3.393507 3.929062 12 C 3.340264 2.105929 1.086732 2.206101 3.436656 13 C 3.873731 3.432361 2.203692 1.086326 2.117959 14 C 3.462486 3.928261 3.398110 2.114377 1.087755 11 12 13 14 11 C 0.000000 12 C 1.335419 0.000000 13 C 2.438126 1.464640 0.000000 14 C 2.842477 2.438254 1.343732 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184076 -0.766274 0.209870 2 6 0 1.221276 0.714669 -0.210966 3 1 0 1.402476 -0.857135 1.288110 4 1 0 1.981505 -1.316927 -0.304179 5 1 0 1.425699 0.788122 -1.293216 6 1 0 2.055753 1.227005 0.283482 7 1 0 -0.071733 2.501668 0.179155 8 1 0 -2.181961 1.292329 0.216849 9 1 0 -2.243277 -1.181061 -0.256940 10 1 0 -0.176904 -2.500902 -0.164270 11 6 0 -0.087959 1.420634 0.061935 12 6 0 -1.245481 0.755353 0.091754 13 6 0 -1.285533 -0.698003 -0.085229 14 6 0 -0.151639 -1.418562 -0.058862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0738524 5.0196208 2.6571222 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5071847286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979343 0.000345 -0.005423 -0.202133 Ang= 23.33 deg. 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 canonical form, NReq=17064234. 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) = -233.418592142 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000986024 0.001124495 0.001370061 2 6 0.000380748 -0.001369062 -0.001682413 3 1 -0.000305369 0.000060473 -0.000348939 4 1 -0.000365384 0.000227939 0.000789762 5 1 0.000214039 0.000064726 0.000277587 6 1 0.000241722 -0.000555501 0.000049396 7 1 -0.000517061 0.000208523 -0.000824243 8 1 0.000090002 -0.001148719 0.001001184 9 1 0.000032022 -0.001288731 0.000903455 10 1 0.000335896 -0.000312731 -0.000339001 11 6 -0.006794814 0.006848145 0.001701224 12 6 0.003366709 -0.006207441 -0.001030936 13 6 0.001806465 0.003871662 -0.001870146 14 6 0.000528998 -0.001523781 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848145 RMS 0.002114883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007874401 RMS 0.001160623 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.33D-03 DEPred=-1.76D-03 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 3.8889D+00 1.8989D+00 Trust test= 7.58D-01 RLast= 6.33D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00563 0.00575 0.00621 0.00721 Eigenvalues --- 0.00771 0.01652 0.03941 0.04433 0.05549 Eigenvalues --- 0.05960 0.09272 0.09414 0.09499 0.12050 Eigenvalues --- 0.15826 0.15955 0.15972 0.16060 0.20587 Eigenvalues --- 0.20831 0.21745 0.26172 0.26185 0.26199 Eigenvalues --- 0.26787 0.28700 0.29391 0.30147 0.31098 Eigenvalues --- 0.31344 0.31377 0.31458 0.31873 0.37457 Eigenvalues --- 0.51110 RFO step: Lambda=-5.17123952D-04 EMin= 4.75023514D-03 Quartic linear search produced a step of -0.15683. Iteration 1 RMS(Cart)= 0.01794585 RMS(Int)= 0.00044238 Iteration 2 RMS(Cart)= 0.00038152 RMS(Int)= 0.00033231 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91023 0.00156 0.00378 -0.00178 0.00175 2.91198 R2 2.08604 -0.00029 -0.00046 -0.00017 -0.00063 2.08540 R3 2.07298 -0.00012 -0.00049 0.00071 0.00022 2.07320 R4 2.85457 0.00130 0.00081 0.00041 0.00122 2.85579 R5 2.08595 -0.00020 -0.00082 0.00085 0.00003 2.08597 R6 2.07295 -0.00047 0.00088 -0.00263 -0.00176 2.07120 R7 2.85777 -0.00023 -0.00103 0.00009 -0.00105 2.85672 R8 2.05506 0.00061 -0.00004 0.00345 0.00342 2.05848 R9 2.05363 0.00081 0.00018 0.00298 0.00315 2.05678 R10 2.05286 0.00083 0.00011 0.00428 0.00439 2.05725 R11 2.05556 0.00026 -0.00055 0.00317 0.00262 2.05818 R12 2.52358 0.00787 0.00307 0.01211 0.01524 2.53882 R13 2.76777 0.00174 0.00048 0.00657 0.00723 2.77499 R14 2.53928 -0.00088 -0.00245 0.00300 0.00072 2.54000 A1 1.91909 -0.00034 -0.00795 0.00756 -0.00043 1.91866 A2 1.91463 0.00009 0.00267 -0.00107 0.00178 1.91642 A3 1.96925 -0.00010 0.00238 -0.00934 -0.00704 1.96221 A4 1.84687 -0.00019 0.00010 -0.00195 -0.00190 1.84497 A5 1.88933 0.00048 -0.00046 0.00171 0.00133 1.89066 A6 1.92055 0.00007 0.00280 0.00367 0.00657 1.92711 A7 1.91387 -0.00066 0.00822 -0.00882 -0.00052 1.91335 A8 1.92233 -0.00045 -0.00667 0.00152 -0.00488 1.91745 A9 1.95918 0.00161 -0.00095 0.00480 0.00386 1.96303 A10 1.84416 0.00034 -0.00140 0.00414 0.00253 1.84668 A11 1.88199 0.00022 0.00628 0.00020 0.00676 1.88875 A12 1.93822 -0.00113 -0.00566 -0.00211 -0.00755 1.93068 A13 2.06075 0.00091 -0.00225 0.00992 0.00762 2.06838 A14 2.11985 -0.00217 0.00180 -0.01569 -0.01381 2.10604 A15 2.10105 0.00126 0.00028 0.00556 0.00581 2.10686 A16 2.09827 0.00104 0.00096 0.00455 0.00532 2.10359 A17 2.07220 -0.00021 -0.00091 0.00152 0.00042 2.07262 A18 2.11221 -0.00082 -0.00021 -0.00557 -0.00543 2.10678 A19 2.07654 -0.00104 -0.00243 -0.00186 -0.00595 2.07058 A20 2.10437 -0.00016 0.00152 -0.00052 -0.00070 2.10367 A21 2.10210 0.00122 0.00092 0.00413 0.00409 2.10619 A22 2.05719 0.00045 0.00305 0.00175 0.00457 2.06176 A23 2.11542 0.00001 -0.00220 -0.00289 -0.00485 2.11057 A24 2.10839 -0.00046 -0.00080 0.00245 0.00143 2.10981 D1 2.73127 -0.00027 -0.01400 0.04148 0.02762 2.75889 D2 0.70892 -0.00004 -0.01300 0.04072 0.02767 0.73659 D3 -1.46045 0.00061 -0.00060 0.03886 0.03831 -1.42214 D4 0.70707 0.00011 -0.01107 0.04012 0.02914 0.73620 D5 -1.31528 0.00034 -0.01007 0.03936 0.02918 -1.28610 D6 2.79853 0.00099 0.00233 0.03750 0.03983 2.83836 D7 -1.44088 0.00003 -0.01858 0.04271 0.02429 -1.41658 D8 2.81996 0.00026 -0.01757 0.04195 0.02434 2.84430 D9 0.65059 0.00091 -0.00517 0.04009 0.03498 0.68557 D10 2.73880 0.00005 -0.00892 -0.00653 -0.01539 2.72341 D11 -0.47329 0.00000 -0.00817 0.01466 0.00653 -0.46676 D12 -1.41648 -0.00011 -0.01775 -0.00185 -0.01956 -1.43604 D13 1.65461 -0.00016 -0.01700 0.01934 0.00236 1.65697 D14 0.59415 -0.00004 -0.01638 -0.00125 -0.01754 0.57662 D15 -2.61794 -0.00009 -0.01563 0.01993 0.00439 -2.61355 D16 2.73057 -0.00009 0.02137 -0.04528 -0.02379 2.70678 D17 -0.47041 -0.00014 0.01866 -0.04912 -0.03037 -0.50078 D18 -1.44268 0.00024 0.03571 -0.05316 -0.01745 -1.46013 D19 1.63953 0.00018 0.03300 -0.05700 -0.02403 1.61550 D20 0.57004 0.00016 0.03446 -0.04922 -0.01461 0.55543 D21 -2.63094 0.00011 0.03174 -0.05306 -0.02119 -2.65213 D22 -3.06287 -0.00066 -0.01357 -0.00944 -0.02289 -3.08576 D23 0.04416 -0.00031 -0.01756 0.00730 -0.01011 0.03406 D24 0.01798 -0.00074 -0.01645 -0.01325 -0.02958 -0.01160 D25 3.12502 -0.00038 -0.02044 0.00350 -0.01680 3.10822 D26 0.18042 -0.00023 -0.00109 -0.03571 -0.03659 0.14383 D27 -2.98143 0.00085 -0.00039 0.06309 0.06274 -2.91868 D28 -2.92712 -0.00060 0.00277 -0.05228 -0.04925 -2.97636 D29 0.19422 0.00047 0.00347 0.04653 0.05009 0.24431 D30 -3.11706 0.00073 0.01001 0.04492 0.05512 -3.06193 D31 -0.04802 0.00071 0.01092 0.06669 0.07777 0.02974 D32 0.04512 -0.00035 0.00933 -0.05545 -0.04604 -0.00092 D33 3.11415 -0.00037 0.01025 -0.03368 -0.02339 3.09075 Item Value Threshold Converged? Maximum Force 0.007874 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.066149 0.001800 NO RMS Displacement 0.017922 0.001200 NO Predicted change in Energy=-3.192380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599433 1.155628 0.675429 2 6 0 -2.933266 1.181279 -0.095780 3 1 0 -1.793266 1.105403 1.760659 4 1 0 -1.058361 2.096183 0.513547 5 1 0 -2.773922 1.616179 -1.097754 6 1 0 -3.642652 1.846880 0.409223 7 1 0 -4.604142 -0.286243 -0.409383 8 1 0 -3.162950 -2.268830 -0.499474 9 1 0 -0.659874 -2.028421 -0.379008 10 1 0 0.340488 0.056928 0.448234 11 6 0 -3.527635 -0.197939 -0.268293 12 6 0 -2.737077 -1.282803 -0.323406 13 6 0 -1.281470 -1.158329 -0.174754 14 6 0 -0.734460 -0.022814 0.292176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540951 0.000000 3 H 1.103548 2.179845 0.000000 4 H 1.097091 2.173385 1.754143 0.000000 5 H 2.176168 1.103849 3.064817 2.402050 0.000000 6 H 2.173346 1.096029 2.407571 2.598383 1.754677 7 H 3.504866 2.245839 3.814025 4.370391 2.728145 8 H 3.943590 3.481232 4.285987 4.950642 3.950010 9 H 3.483214 3.943438 3.960253 4.238845 4.274214 10 H 2.240994 3.503938 2.715633 2.473784 3.810629 11 C 2.537856 1.511712 2.970418 3.459997 2.132396 12 C 2.870166 2.482338 3.307210 3.864729 3.000845 13 C 2.485620 2.865036 3.021959 3.333974 3.282870 14 C 1.511220 2.536749 2.133163 2.155009 2.962703 6 7 8 9 10 6 H 0.000000 7 H 2.478869 0.000000 8 H 4.242041 2.452713 0.000000 9 H 4.953405 4.312002 2.517479 0.000000 10 H 4.367018 5.030173 4.310613 2.456366 0.000000 11 C 2.157206 1.089299 2.115427 3.403964 3.942175 12 C 3.339420 2.118125 1.088401 2.207671 3.444084 13 C 3.866198 3.443216 2.208761 1.088651 2.120309 14 C 3.459340 3.941576 3.401303 2.116249 1.089140 11 12 13 14 11 C 0.000000 12 C 1.343484 0.000000 13 C 2.444659 1.468464 0.000000 14 C 2.854228 2.444788 1.344112 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236448 -0.675916 0.221052 2 6 0 1.158536 0.797174 -0.224442 3 1 0 1.446389 -0.731114 1.303039 4 1 0 2.083828 -1.168843 -0.271471 5 1 0 1.343416 0.866363 -1.310497 6 1 0 1.959985 1.373220 0.252139 7 1 0 -0.247511 2.499121 0.188110 8 1 0 -2.274473 1.119694 0.254523 9 1 0 -2.151112 -1.346850 -0.233989 10 1 0 0.009783 -2.512459 -0.159027 11 6 0 -0.188714 1.418272 0.066124 12 6 0 -1.299296 0.662870 0.096534 13 6 0 -1.224492 -0.789142 -0.109500 14 6 0 -0.044199 -1.429781 -0.053573 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0474573 5.0277037 2.6591404 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3203853466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.37D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 0.001171 -0.000169 -0.036914 Ang= 4.23 deg. 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 canonical form, NReq=17064234. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418760190 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467031 0.000047619 0.000198760 2 6 -0.000219837 0.000229241 -0.000710221 3 1 -0.000407807 -0.000252509 -0.000098357 4 1 -0.000425973 -0.000031278 0.000242020 5 1 0.000224294 -0.000050870 0.000278370 6 1 -0.000086662 0.000364295 0.000036917 7 1 0.000893888 0.000145899 0.000182484 8 1 0.000606291 0.000255037 0.000200111 9 1 -0.000355682 0.000939935 -0.001516813 10 1 -0.000714065 -0.000622796 0.000090554 11 6 -0.000516616 -0.000890535 0.000309967 12 6 0.000024600 0.000829802 -0.001174493 13 6 -0.000207641 -0.000928890 0.004490883 14 6 0.000718180 -0.000034951 -0.002530180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490883 RMS 0.000955913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324886 RMS 0.000399074 Search for a local minimum. Step number 8 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 7 8 DE= -1.68D-04 DEPred=-3.19D-04 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 3.8889D+00 5.8089D-01 Trust test= 5.26D-01 RLast= 1.94D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00571 0.00601 0.00686 0.00744 Eigenvalues --- 0.00839 0.02123 0.03989 0.04453 0.05556 Eigenvalues --- 0.05942 0.09266 0.09364 0.09431 0.11963 Eigenvalues --- 0.15666 0.15839 0.15967 0.16001 0.20182 Eigenvalues --- 0.20720 0.21738 0.26172 0.26182 0.26195 Eigenvalues --- 0.27212 0.28692 0.29255 0.30265 0.31085 Eigenvalues --- 0.31365 0.31388 0.31475 0.31787 0.34222 Eigenvalues --- 0.52277 RFO step: Lambda=-2.54141954D-04 EMin= 4.74267456D-03 Quartic linear search produced a step of -0.31198. Iteration 1 RMS(Cart)= 0.01298850 RMS(Int)= 0.00028824 Iteration 2 RMS(Cart)= 0.00026617 RMS(Int)= 0.00014957 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91198 0.00000 -0.00055 0.00267 0.00209 2.91406 R2 2.08540 -0.00002 0.00020 -0.00074 -0.00054 2.08486 R3 2.07320 -0.00027 -0.00007 -0.00079 -0.00086 2.07234 R4 2.85579 0.00040 -0.00038 0.00170 0.00127 2.85706 R5 2.08597 -0.00024 -0.00001 -0.00095 -0.00096 2.08501 R6 2.07120 0.00029 0.00055 -0.00022 0.00033 2.07153 R7 2.85672 0.00009 0.00033 -0.00093 -0.00064 2.85608 R8 2.05848 -0.00092 -0.00107 -0.00031 -0.00138 2.05710 R9 2.05678 -0.00050 -0.00098 0.00093 -0.00006 2.05672 R10 2.05725 -0.00067 -0.00137 0.00101 -0.00036 2.05689 R11 2.05818 -0.00074 -0.00082 -0.00069 -0.00151 2.05667 R12 2.53882 -0.00062 -0.00475 0.01353 0.00881 2.54763 R13 2.77499 -0.00088 -0.00225 0.00352 0.00134 2.77633 R14 2.54000 -0.00132 -0.00022 -0.00440 -0.00460 2.53540 A1 1.91866 -0.00015 0.00013 -0.00468 -0.00453 1.91413 A2 1.91642 -0.00030 -0.00056 0.00141 0.00088 1.91729 A3 1.96221 0.00002 0.00220 -0.00595 -0.00384 1.95837 A4 1.84497 0.00009 0.00059 -0.00039 0.00019 1.84516 A5 1.89066 0.00008 -0.00042 0.00251 0.00211 1.89277 A6 1.92711 0.00027 -0.00205 0.00740 0.00537 1.93248 A7 1.91335 -0.00014 0.00016 0.00117 0.00140 1.91475 A8 1.91745 0.00012 0.00152 -0.00443 -0.00291 1.91453 A9 1.96303 -0.00038 -0.00120 -0.00017 -0.00149 1.96154 A10 1.84668 -0.00005 -0.00079 0.00113 0.00033 1.84702 A11 1.88875 0.00030 -0.00211 0.00823 0.00616 1.89491 A12 1.93068 0.00018 0.00235 -0.00558 -0.00321 1.92747 A13 2.06838 -0.00004 -0.00238 0.00327 0.00086 2.06923 A14 2.10604 -0.00009 0.00431 -0.00826 -0.00390 2.10214 A15 2.10686 0.00012 -0.00181 0.00429 0.00242 2.10928 A16 2.10359 0.00031 -0.00166 0.00502 0.00314 2.10672 A17 2.07262 -0.00065 -0.00013 -0.00364 -0.00399 2.06863 A18 2.10678 0.00034 0.00169 -0.00072 0.00101 2.10778 A19 2.07058 -0.00029 0.00186 -0.00416 -0.00296 2.06763 A20 2.10367 0.00008 0.00022 0.00217 0.00174 2.10541 A21 2.10619 0.00030 -0.00128 0.00563 0.00395 2.11014 A22 2.06176 0.00057 -0.00143 0.00669 0.00496 2.06672 A23 2.11057 -0.00020 0.00151 -0.00649 -0.00520 2.10537 A24 2.10981 -0.00039 -0.00045 -0.00183 -0.00257 2.10724 D1 2.75889 -0.00001 -0.00862 0.02481 0.01620 2.77509 D2 0.73659 0.00006 -0.00863 0.02531 0.01666 0.75326 D3 -1.42214 0.00002 -0.01195 0.03592 0.02399 -1.39815 D4 0.73620 0.00013 -0.00909 0.02717 0.01807 0.75427 D5 -1.28610 0.00021 -0.00910 0.02766 0.01853 -1.26756 D6 2.83836 0.00017 -0.01243 0.03828 0.02586 2.86422 D7 -1.41658 -0.00001 -0.00758 0.02078 0.01321 -1.40338 D8 2.84430 0.00007 -0.00759 0.02127 0.01367 2.85797 D9 0.68557 0.00003 -0.01091 0.03189 0.02099 0.70657 D10 2.72341 -0.00004 0.00480 -0.00517 -0.00035 2.72306 D11 -0.46676 -0.00046 -0.00204 -0.04331 -0.04536 -0.51212 D12 -1.43604 -0.00017 0.00610 -0.01316 -0.00706 -1.44310 D13 1.65697 -0.00058 -0.00074 -0.05130 -0.05206 1.60491 D14 0.57662 0.00013 0.00547 -0.00818 -0.00268 0.57393 D15 -2.61355 -0.00028 -0.00137 -0.04632 -0.04769 -2.66125 D16 2.70678 0.00011 0.00742 -0.00258 0.00476 2.71155 D17 -0.50078 0.00001 0.00948 -0.01441 -0.00496 -0.50574 D18 -1.46013 -0.00010 0.00544 0.00441 0.00980 -1.45033 D19 1.61550 -0.00020 0.00750 -0.00742 0.00008 1.61557 D20 0.55543 0.00011 0.00456 0.00745 0.01197 0.56741 D21 -2.65213 0.00001 0.00661 -0.00438 0.00225 -2.64988 D22 -3.08576 0.00016 0.00714 -0.02760 -0.02060 -3.10636 D23 0.03406 0.00026 0.00315 0.00840 0.01146 0.04552 D24 -0.01160 0.00005 0.00923 -0.03974 -0.03062 -0.04221 D25 3.10822 0.00016 0.00524 -0.00374 0.00145 3.10967 D26 0.14383 0.00079 0.01141 0.06741 0.07863 0.22246 D27 -2.91868 -0.00037 -0.01957 0.01485 -0.00479 -2.92348 D28 -2.97636 0.00068 0.01536 0.03193 0.04717 -2.92919 D29 0.24431 -0.00048 -0.01563 -0.02062 -0.03626 0.20805 D30 -3.06193 -0.00057 -0.01720 -0.01415 -0.03159 -3.09352 D31 0.02974 -0.00096 -0.02426 -0.05311 -0.07744 -0.04770 D32 -0.00092 0.00060 0.01436 0.03912 0.05344 0.05252 D33 3.09075 0.00020 0.00730 0.00016 0.00759 3.09834 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.053686 0.001800 NO RMS Displacement 0.013039 0.001200 NO Predicted change in Energy=-1.690653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599953 1.153478 0.676438 2 6 0 -2.930762 1.182461 -0.102049 3 1 0 -1.804079 1.085565 1.758523 4 1 0 -1.064433 2.099797 0.533921 5 1 0 -2.767130 1.617849 -1.102559 6 1 0 -3.639263 1.849867 0.402193 7 1 0 -4.605114 -0.279885 -0.418816 8 1 0 -3.161572 -2.274200 -0.471065 9 1 0 -0.658790 -2.020132 -0.398986 10 1 0 0.343282 0.056721 0.437214 11 6 0 -3.530305 -0.194866 -0.268679 12 6 0 -2.736984 -1.283747 -0.318489 13 6 0 -1.282017 -1.161678 -0.155290 14 6 0 -0.730903 -0.018127 0.279062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542055 0.000000 3 H 1.103262 2.177276 0.000000 4 H 1.096637 2.174660 1.753679 0.000000 5 H 2.177791 1.103340 3.065385 2.410294 0.000000 6 H 2.172315 1.096204 2.406593 2.590283 1.754630 7 H 3.505011 2.245497 3.801455 4.371157 2.728935 8 H 3.937562 3.483957 4.254629 4.953770 3.962628 9 H 3.480535 3.937846 3.951187 4.243663 4.263217 10 H 2.244163 3.503921 2.723148 2.482977 3.805613 11 C 2.537230 1.511373 2.954472 3.462682 2.136288 12 C 2.867540 2.483260 3.286020 3.869419 3.005817 13 C 2.480484 2.866389 2.997553 3.340595 3.290692 14 C 1.511891 2.534963 2.135099 2.159120 2.954914 6 7 8 9 10 6 H 0.000000 7 H 2.478461 0.000000 8 H 4.242487 2.462486 0.000000 9 H 4.949949 4.313042 2.516678 0.000000 10 H 4.367753 5.033162 4.306062 2.452896 0.000000 11 C 2.154733 1.088570 2.121451 3.405022 3.945410 12 C 3.339615 2.123138 1.088371 2.206271 3.443252 13 C 3.864815 3.448185 2.206841 1.088459 2.115929 14 C 3.458774 3.945258 3.400104 2.114940 1.088342 11 12 13 14 11 C 0.000000 12 C 1.348147 0.000000 13 C 2.449976 1.469171 0.000000 14 C 2.857955 2.446062 1.341676 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173245 -0.774616 0.228062 2 6 0 1.220537 0.697865 -0.227456 3 1 0 1.356958 -0.833413 1.314331 4 1 0 1.989359 -1.336303 -0.242127 5 1 0 1.415253 0.745613 -1.312428 6 1 0 2.066317 1.205501 0.250692 7 1 0 -0.036935 2.514404 0.174050 8 1 0 -2.175138 1.296825 0.271137 9 1 0 -2.250637 -1.161242 -0.263537 10 1 0 -0.200420 -2.504450 -0.168148 11 6 0 -0.068249 1.431963 0.063026 12 6 0 -1.240754 0.767336 0.094730 13 6 0 -1.284595 -0.688854 -0.095146 14 6 0 -0.160976 -1.421517 -0.067211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0395057 5.0316915 2.6600089 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2877577466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999146 0.000476 0.000740 0.041301 Ang= 4.74 deg. 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 canonical form, NReq=17064234. 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) = -233.418815617 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234003 0.000110121 -0.000589903 2 6 -0.000191786 0.000542380 0.000494014 3 1 -0.000179150 -0.000352727 0.000074478 4 1 -0.000163689 -0.000013781 -0.000113659 5 1 0.000213480 -0.000231621 -0.000125530 6 1 -0.000044070 0.000511227 -0.000099342 7 1 0.000497823 -0.000151237 0.000340112 8 1 0.000252274 0.000554154 -0.000853303 9 1 -0.000410889 0.000049049 0.000718232 10 1 -0.000126574 0.000166005 -0.000723935 11 6 0.003827327 -0.004595669 -0.000973015 12 6 -0.002619919 0.003627496 0.002622554 13 6 -0.001384162 -0.001077711 -0.003107233 14 6 0.000563338 0.000862313 0.002336529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595669 RMS 0.001440803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005367079 RMS 0.000753485 Search for a local minimum. Step number 9 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 7 8 9 DE= -5.54D-05 DEPred=-1.69D-04 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.79D-01 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00388 0.00567 0.00585 0.00665 0.00736 Eigenvalues --- 0.01407 0.02234 0.03999 0.04465 0.05568 Eigenvalues --- 0.05975 0.09142 0.09317 0.09362 0.11935 Eigenvalues --- 0.15345 0.15833 0.15947 0.16017 0.20505 Eigenvalues --- 0.20701 0.21759 0.26167 0.26178 0.26195 Eigenvalues --- 0.27351 0.28667 0.29388 0.30305 0.31131 Eigenvalues --- 0.31361 0.31398 0.31465 0.31897 0.43099 Eigenvalues --- 0.57510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.70024776D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58336 0.41664 Iteration 1 RMS(Cart)= 0.00810569 RMS(Int)= 0.00010819 Iteration 2 RMS(Cart)= 0.00007912 RMS(Int)= 0.00008145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91406 -0.00073 -0.00087 -0.00051 -0.00136 2.91270 R2 2.08486 0.00013 0.00023 0.00003 0.00025 2.08511 R3 2.07234 -0.00008 0.00036 -0.00055 -0.00020 2.07215 R4 2.85706 -0.00032 -0.00053 0.00104 0.00052 2.85758 R5 2.08501 0.00005 0.00040 -0.00037 0.00003 2.08504 R6 2.07153 0.00029 -0.00014 0.00070 0.00057 2.07209 R7 2.85608 0.00040 0.00027 0.00051 0.00081 2.85689 R8 2.05710 -0.00053 0.00057 -0.00206 -0.00149 2.05561 R9 2.05672 -0.00048 0.00002 -0.00094 -0.00091 2.05581 R10 2.05689 -0.00043 0.00015 -0.00127 -0.00112 2.05577 R11 2.05667 -0.00022 0.00063 -0.00150 -0.00087 2.05579 R12 2.54763 -0.00537 -0.00367 -0.00247 -0.00614 2.54149 R13 2.77633 -0.00136 -0.00056 -0.00194 -0.00253 2.77380 R14 2.53540 0.00135 0.00192 -0.00074 0.00115 2.53655 A1 1.91413 0.00005 0.00189 -0.00178 0.00011 1.91424 A2 1.91729 -0.00003 -0.00037 -0.00030 -0.00068 1.91662 A3 1.95837 -0.00034 0.00160 -0.00394 -0.00233 1.95604 A4 1.84516 0.00011 -0.00008 0.00155 0.00147 1.84663 A5 1.89277 0.00003 -0.00088 0.00168 0.00079 1.89356 A6 1.93248 0.00022 -0.00224 0.00311 0.00088 1.93336 A7 1.91475 0.00014 -0.00058 -0.00179 -0.00240 1.91235 A8 1.91453 0.00004 0.00121 0.00117 0.00238 1.91691 A9 1.96154 -0.00057 0.00062 -0.00385 -0.00317 1.95837 A10 1.84702 -0.00007 -0.00014 0.00068 0.00055 1.84757 A11 1.89491 0.00004 -0.00256 0.00187 -0.00074 1.89417 A12 1.92747 0.00045 0.00134 0.00217 0.00350 1.93098 A13 2.06923 -0.00040 -0.00036 0.00046 0.00011 2.06935 A14 2.10214 0.00114 0.00162 -0.00167 -0.00005 2.10209 A15 2.10928 -0.00074 -0.00101 0.00074 -0.00025 2.10903 A16 2.10672 -0.00024 -0.00131 0.00251 0.00106 2.10778 A17 2.06863 -0.00016 0.00166 -0.00179 -0.00027 2.06836 A18 2.10778 0.00041 -0.00042 -0.00048 -0.00115 2.10664 A19 2.06763 -0.00003 0.00123 -0.00122 0.00038 2.06801 A20 2.10541 0.00026 -0.00073 0.00162 0.00125 2.10666 A21 2.11014 -0.00023 -0.00165 -0.00043 -0.00187 2.10827 A22 2.06672 0.00036 -0.00207 0.00405 0.00208 2.06880 A23 2.10537 -0.00052 0.00217 -0.00323 -0.00107 2.10429 A24 2.10724 0.00019 0.00107 -0.00064 0.00052 2.10776 D1 2.77509 0.00022 -0.00675 0.02246 0.01570 2.79079 D2 0.75326 0.00021 -0.00694 0.02199 0.01505 0.76831 D3 -1.39815 -0.00001 -0.00999 0.02103 0.01102 -1.38713 D4 0.75427 0.00008 -0.00753 0.02178 0.01425 0.76852 D5 -1.26756 0.00006 -0.00772 0.02131 0.01360 -1.25396 D6 2.86422 -0.00015 -0.01077 0.02035 0.00957 2.87379 D7 -1.40338 0.00007 -0.00550 0.02077 0.01525 -1.38813 D8 2.85797 0.00005 -0.00569 0.02030 0.01460 2.87257 D9 0.70657 -0.00017 -0.00875 0.01934 0.01057 0.71714 D10 2.72306 -0.00023 0.00015 -0.01562 -0.01549 2.70758 D11 -0.51212 0.00015 0.01890 -0.01351 0.00539 -0.50673 D12 -1.44310 -0.00037 0.00294 -0.01923 -0.01630 -1.45940 D13 1.60491 0.00001 0.02169 -0.01712 0.00457 1.60948 D14 0.57393 -0.00010 0.00112 -0.01468 -0.01358 0.56035 D15 -2.66125 0.00028 0.01987 -0.01258 0.00729 -2.65395 D16 2.71155 -0.00010 -0.00199 -0.00002 -0.00198 2.70957 D17 -0.50574 -0.00012 0.00207 -0.00682 -0.00475 -0.51049 D18 -1.45033 -0.00027 -0.00408 -0.00348 -0.00754 -1.45787 D19 1.61557 -0.00028 -0.00003 -0.01028 -0.01032 1.60526 D20 0.56741 -0.00009 -0.00499 -0.00039 -0.00536 0.56204 D21 -2.64988 -0.00010 -0.00094 -0.00719 -0.00814 -2.65802 D22 -3.10636 0.00043 0.00858 0.01512 0.02378 -3.08258 D23 0.04552 -0.00035 -0.00478 -0.01265 -0.01739 0.02813 D24 -0.04221 0.00044 0.01276 0.00814 0.02095 -0.02126 D25 3.10967 -0.00035 -0.00060 -0.01962 -0.02022 3.08945 D26 0.22246 -0.00066 -0.03276 -0.00043 -0.03311 0.18935 D27 -2.92348 -0.00014 0.00200 -0.00714 -0.00509 -2.92857 D28 -2.92919 0.00011 -0.01965 0.02676 0.00715 -2.92204 D29 0.20805 0.00063 0.01511 0.02005 0.03517 0.24322 D30 -3.09352 0.00014 0.01316 -0.01246 0.00081 -3.09271 D31 -0.04770 0.00054 0.03226 -0.01005 0.02223 -0.02547 D32 0.05252 -0.00039 -0.02226 -0.00560 -0.02783 0.02469 D33 3.09834 0.00001 -0.00316 -0.00319 -0.00641 3.09193 Item Value Threshold Converged? Maximum Force 0.005367 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.026141 0.001800 NO RMS Displacement 0.008127 0.001200 NO Predicted change in Energy=-8.810027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602220 1.152597 0.681050 2 6 0 -2.928707 1.181784 -0.103358 3 1 0 -1.811328 1.081000 1.762081 4 1 0 -1.067494 2.099818 0.542399 5 1 0 -2.755278 1.605960 -1.107049 6 1 0 -3.637420 1.858016 0.389345 7 1 0 -4.603159 -0.281586 -0.413548 8 1 0 -3.160481 -2.272151 -0.472967 9 1 0 -0.661887 -2.016476 -0.408586 10 1 0 0.343104 0.059706 0.429997 11 6 0 -3.529417 -0.196499 -0.261533 12 6 0 -2.738734 -1.283565 -0.304656 13 6 0 -1.283095 -1.157547 -0.164062 14 6 0 -0.731902 -0.017954 0.282304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541335 0.000000 3 H 1.103395 2.176822 0.000000 4 H 1.096533 2.173454 1.754681 0.000000 5 H 2.175403 1.103358 3.065702 2.411055 0.000000 6 H 2.173648 1.096503 2.413041 2.585810 1.755249 7 H 3.501523 2.245320 3.792667 4.368735 2.731014 8 H 3.935585 3.481378 4.249620 4.952340 3.950442 9 H 3.480596 3.931985 3.953146 4.244144 4.241718 10 H 2.245379 3.499754 2.731129 2.482837 3.788586 11 C 2.534287 1.511799 2.945988 3.461277 2.136129 12 C 2.863244 2.480838 3.274546 3.867535 2.998910 13 C 2.480488 2.860803 3.000025 3.340060 3.270095 14 C 1.512165 2.532600 2.136025 2.159914 2.943034 6 7 8 9 10 6 H 0.000000 7 H 2.480965 0.000000 8 H 4.246096 2.459105 0.000000 9 H 4.949967 4.306215 2.512466 0.000000 10 H 4.368083 5.029271 4.304417 2.454334 0.000000 11 C 2.157855 1.087782 2.118761 3.399510 3.942116 12 C 3.340480 2.119410 1.087888 2.204825 3.441195 13 C 3.865582 3.442728 2.205072 1.087864 2.116397 14 C 3.460168 3.942125 3.398505 2.115731 1.087879 11 12 13 14 11 C 0.000000 12 C 1.344899 0.000000 13 C 2.445215 1.467832 0.000000 14 C 2.855474 2.444109 1.342285 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206701 -0.719174 0.232352 2 6 0 1.186056 0.750034 -0.233178 3 1 0 1.389867 -0.761886 1.319599 4 1 0 2.048899 -1.244811 -0.233258 5 1 0 1.365600 0.795625 -1.320874 6 1 0 2.014392 1.298839 0.230495 7 1 0 -0.151327 2.507694 0.171169 8 1 0 -2.230363 1.197695 0.264491 9 1 0 -2.195059 -1.256734 -0.271251 10 1 0 -0.086843 -2.509452 -0.171848 11 6 0 -0.133362 1.425288 0.064653 12 6 0 -1.271308 0.709598 0.104883 13 6 0 -1.250744 -0.743133 -0.104121 14 6 0 -0.096538 -1.427108 -0.062676 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0470593 5.0374884 2.6671003 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4390252223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.000480 -0.000296 -0.022506 Ang= 2.58 deg. 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 canonical form, NReq=17064234. 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) = -233.418902884 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124352 -0.000145640 -0.000069783 2 6 -0.000154906 0.000283654 0.000534069 3 1 -0.000193534 -0.000248044 0.000033115 4 1 0.000011872 -0.000053183 -0.000007768 5 1 0.000062542 -0.000202766 -0.000185213 6 1 0.000100106 0.000196331 -0.000056381 7 1 -0.000123212 -0.000139017 0.000499943 8 1 -0.000042084 0.000135567 0.000143315 9 1 -0.000068239 -0.000024853 0.000216216 10 1 0.000107204 0.000173652 -0.000445487 11 6 0.001629749 -0.001528490 -0.000441031 12 6 -0.000710259 0.001688552 -0.000958189 13 6 -0.000792103 -0.001104553 0.000348900 14 6 0.000297217 0.000968791 0.000388294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688552 RMS 0.000575082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886116 RMS 0.000294394 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -8.73D-05 DEPred=-8.81D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 3.8889D+00 2.7260D-01 Trust test= 9.91D-01 RLast= 9.09D-02 DXMaxT set to 2.31D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00554 0.00646 0.00719 0.01064 Eigenvalues --- 0.01953 0.02451 0.04058 0.04495 0.05576 Eigenvalues --- 0.06022 0.09149 0.09307 0.09341 0.12101 Eigenvalues --- 0.15476 0.15846 0.15957 0.16033 0.20546 Eigenvalues --- 0.20771 0.21759 0.26165 0.26194 0.26216 Eigenvalues --- 0.27128 0.28566 0.29411 0.30150 0.31116 Eigenvalues --- 0.31359 0.31406 0.31449 0.31897 0.40333 Eigenvalues --- 0.53451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.55502751D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73564 0.09406 0.17030 Iteration 1 RMS(Cart)= 0.01445237 RMS(Int)= 0.00012213 Iteration 2 RMS(Cart)= 0.00013904 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91270 -0.00033 0.00000 -0.00154 -0.00154 2.91117 R2 2.08511 0.00009 0.00003 0.00013 0.00015 2.08527 R3 2.07215 -0.00004 0.00020 -0.00076 -0.00056 2.07159 R4 2.85758 -0.00028 -0.00035 0.00094 0.00058 2.85816 R5 2.08504 0.00010 0.00015 -0.00013 0.00003 2.08507 R6 2.07209 0.00003 -0.00021 0.00067 0.00047 2.07256 R7 2.85689 0.00005 -0.00010 0.00082 0.00072 2.85760 R8 2.05561 0.00006 0.00063 -0.00205 -0.00142 2.05419 R9 2.05581 -0.00013 0.00025 -0.00105 -0.00080 2.05501 R10 2.05577 -0.00007 0.00036 -0.00129 -0.00093 2.05483 R11 2.05579 0.00006 0.00049 -0.00144 -0.00095 2.05484 R12 2.54149 -0.00189 0.00012 -0.00339 -0.00326 2.53823 R13 2.77380 -0.00039 0.00044 -0.00189 -0.00145 2.77235 R14 2.53655 0.00085 0.00048 0.00341 0.00388 2.54043 A1 1.91424 -0.00007 0.00074 -0.00294 -0.00219 1.91205 A2 1.91662 -0.00003 0.00003 -0.00026 -0.00021 1.91641 A3 1.95604 0.00005 0.00127 -0.00633 -0.00512 1.95091 A4 1.84663 0.00011 -0.00042 0.00310 0.00266 1.84930 A5 1.89356 -0.00003 -0.00057 0.00171 0.00115 1.89471 A6 1.93336 -0.00002 -0.00115 0.00523 0.00410 1.93746 A7 1.91235 0.00015 0.00040 -0.00239 -0.00199 1.91036 A8 1.91691 -0.00009 -0.00013 0.00061 0.00050 1.91742 A9 1.95837 -0.00018 0.00109 -0.00531 -0.00427 1.95410 A10 1.84757 0.00000 -0.00020 0.00191 0.00170 1.84927 A11 1.89417 -0.00014 -0.00085 0.00174 0.00089 1.89506 A12 1.93098 0.00026 -0.00038 0.00382 0.00346 1.93444 A13 2.06935 -0.00010 -0.00018 0.00145 0.00129 2.07064 A14 2.10209 0.00040 0.00068 -0.00222 -0.00158 2.10051 A15 2.10903 -0.00029 -0.00035 0.00103 0.00070 2.10973 A16 2.10778 -0.00020 -0.00081 0.00319 0.00239 2.11017 A17 2.06836 -0.00002 0.00075 -0.00272 -0.00196 2.06641 A18 2.10664 0.00023 0.00013 -0.00024 -0.00014 2.10650 A19 2.06801 0.00006 0.00040 -0.00261 -0.00210 2.06591 A20 2.10666 0.00008 -0.00063 0.00214 0.00162 2.10828 A21 2.10827 -0.00014 -0.00018 0.00057 0.00044 2.10871 A22 2.06880 0.00014 -0.00139 0.00602 0.00465 2.07346 A23 2.10429 -0.00029 0.00117 -0.00530 -0.00419 2.10011 A24 2.10776 0.00015 0.00030 -0.00001 0.00031 2.10807 D1 2.79079 0.00014 -0.00691 0.03702 0.03012 2.82091 D2 0.76831 0.00010 -0.00682 0.03574 0.02892 0.79723 D3 -1.38713 -0.00005 -0.00700 0.03410 0.02710 -1.36002 D4 0.76852 0.00007 -0.00684 0.03512 0.02828 0.79680 D5 -1.25396 0.00003 -0.00675 0.03384 0.02708 -1.22688 D6 2.87379 -0.00012 -0.00693 0.03220 0.02526 2.89905 D7 -1.38813 0.00007 -0.00628 0.03303 0.02675 -1.36138 D8 2.87257 0.00004 -0.00619 0.03174 0.02555 2.89812 D9 0.71714 -0.00011 -0.00637 0.03010 0.02373 0.74087 D10 2.70758 -0.00010 0.00415 -0.04062 -0.03648 2.67110 D11 -0.50673 -0.00007 0.00630 -0.02951 -0.02319 -0.52992 D12 -1.45940 -0.00018 0.00551 -0.04719 -0.04170 -1.50110 D13 1.60948 -0.00015 0.00766 -0.03608 -0.02841 1.58107 D14 0.56035 -0.00008 0.00405 -0.03957 -0.03553 0.52483 D15 -2.65395 -0.00005 0.00619 -0.02846 -0.02224 -2.67619 D16 2.70957 -0.00020 -0.00029 -0.02495 -0.02525 2.68433 D17 -0.51049 -0.00003 0.00210 -0.02115 -0.01904 -0.52953 D18 -1.45787 -0.00021 0.00033 -0.03017 -0.02985 -1.48772 D19 1.60526 -0.00004 0.00271 -0.02636 -0.02365 1.58160 D20 0.56204 -0.00014 -0.00062 -0.02475 -0.02536 0.53668 D21 -2.65802 0.00002 0.00177 -0.02094 -0.01916 -2.67718 D22 -3.08258 -0.00015 -0.00278 -0.00092 -0.00373 -3.08631 D23 0.02813 0.00017 0.00265 0.00812 0.01076 0.03889 D24 -0.02126 0.00003 -0.00032 0.00298 0.00264 -0.01862 D25 3.08945 0.00035 0.00510 0.01202 0.01713 3.10658 D26 0.18935 0.00012 -0.00464 0.00810 0.00345 0.19280 D27 -2.92857 -0.00001 0.00216 0.00321 0.00534 -2.92323 D28 -2.92204 -0.00019 -0.00992 -0.00084 -0.01076 -2.93280 D29 0.24322 -0.00031 -0.00312 -0.00573 -0.00887 0.23435 D30 -3.09271 0.00015 0.00517 0.01252 0.01770 -3.07501 D31 -0.02547 0.00018 0.00731 0.02413 0.03143 0.00597 D32 0.02469 0.00028 -0.00174 0.01745 0.01571 0.04040 D33 3.09193 0.00031 0.00040 0.02907 0.02944 3.12138 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.055744 0.001800 NO RMS Displacement 0.014471 0.001200 NO Predicted change in Energy=-4.782117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606165 1.149755 0.688116 2 6 0 -2.924145 1.182490 -0.108797 3 1 0 -1.828057 1.059536 1.765280 4 1 0 -1.076006 2.101762 0.568332 5 1 0 -2.735387 1.595344 -1.114456 6 1 0 -3.632563 1.868802 0.370764 7 1 0 -4.603349 -0.280925 -0.396355 8 1 0 -3.159874 -2.271250 -0.465826 9 1 0 -0.665820 -2.018169 -0.403265 10 1 0 0.345978 0.072257 0.400499 11 6 0 -3.528379 -0.195526 -0.259321 12 6 0 -2.739018 -1.281245 -0.306609 13 6 0 -1.284197 -1.156138 -0.164749 14 6 0 -0.731039 -0.013591 0.277804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540523 0.000000 3 H 1.103475 2.174555 0.000000 4 H 1.096237 2.172368 1.756275 0.000000 5 H 2.173236 1.103372 3.066466 2.416978 0.000000 6 H 2.173483 1.096749 2.419882 2.574741 1.756583 7 H 3.493713 2.245885 3.764538 4.364627 2.743235 8 H 3.930505 3.480138 4.224417 4.953305 3.943534 9 H 3.480101 3.928226 3.940260 4.252774 4.224496 10 H 2.248241 3.490802 2.750232 2.483767 3.756287 11 C 2.530281 1.512178 2.926650 3.460733 2.137126 12 C 2.860523 2.478586 3.256044 3.869867 2.987874 13 C 2.479553 2.856876 2.988311 3.345843 3.252468 14 C 1.512473 2.527802 2.137202 2.162898 2.923093 6 7 8 9 10 6 H 0.000000 7 H 2.480368 0.000000 8 H 4.250100 2.459643 0.000000 9 H 4.950679 4.303742 2.507642 0.000000 10 H 4.365461 5.025490 4.305060 2.457570 0.000000 11 C 2.160859 1.087029 2.118271 3.396614 3.939252 12 C 3.343658 2.117646 1.087465 2.202396 3.442262 13 C 3.866764 3.440408 2.202791 1.087371 2.118001 14 C 3.459897 3.939638 3.398419 2.118122 1.087377 11 12 13 14 11 C 0.000000 12 C 1.343172 0.000000 13 C 2.442964 1.467066 0.000000 14 C 2.854245 2.445499 1.344340 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224582 -0.682812 0.241818 2 6 0 1.163304 0.778968 -0.240526 3 1 0 1.391050 -0.705151 1.332436 4 1 0 2.089992 -1.185518 -0.205494 5 1 0 1.328735 0.813424 -1.330881 6 1 0 1.983159 1.353701 0.207109 7 1 0 -0.216721 2.499222 0.184041 8 1 0 -2.260779 1.133862 0.270420 9 1 0 -2.160451 -1.314634 -0.261621 10 1 0 -0.012719 -2.507510 -0.198809 11 6 0 -0.171990 1.419693 0.064672 12 6 0 -1.289237 0.675084 0.102462 13 6 0 -1.229143 -0.776326 -0.102670 14 6 0 -0.054560 -1.429173 -0.065290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547406 5.0392579 2.6737271 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5441024853 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000897 0.000095 -0.013807 Ang= 1.59 deg. 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 canonical form, NReq=17064234. 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) = -233.418905954 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353538 0.000088340 -0.000796502 2 6 -0.000016640 0.000448392 0.000975062 3 1 0.000055374 -0.000215212 0.000017343 4 1 0.000240328 -0.000055240 -0.000000454 5 1 -0.000124757 -0.000143207 -0.000227307 6 1 0.000101833 -0.000129563 -0.000125703 7 1 -0.000557981 -0.000116833 -0.000135696 8 1 -0.000369349 -0.000057831 -0.000038466 9 1 0.000448494 0.000126453 -0.000584853 10 1 0.000250761 -0.000142302 0.000711046 11 6 0.000531732 0.000230972 -0.000445736 12 6 0.000344274 0.000009491 0.000902757 13 6 0.000284778 0.000689503 0.000518560 14 6 -0.000835311 -0.000732964 -0.000770051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975062 RMS 0.000434105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069310 RMS 0.000235007 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -3.07D-06 DEPred=-4.78D-05 R= 6.42D-02 Trust test= 6.42D-02 RLast= 1.40D-01 DXMaxT set to 1.16D+00 ITU= -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00606 0.00677 0.00742 0.01238 Eigenvalues --- 0.02278 0.02410 0.04142 0.04524 0.05595 Eigenvalues --- 0.06091 0.09180 0.09261 0.09450 0.12143 Eigenvalues --- 0.15732 0.15934 0.16023 0.16305 0.20567 Eigenvalues --- 0.20721 0.21855 0.26169 0.26195 0.26228 Eigenvalues --- 0.28098 0.29048 0.29419 0.30088 0.31179 Eigenvalues --- 0.31372 0.31443 0.31654 0.31999 0.41139 Eigenvalues --- 0.52905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.10279307D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57311 0.50771 -0.01124 -0.06958 Iteration 1 RMS(Cart)= 0.00479703 RMS(Int)= 0.00002422 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91117 -0.00034 0.00069 -0.00105 -0.00036 2.91081 R2 2.08527 0.00002 -0.00008 0.00009 0.00001 2.08528 R3 2.07159 0.00007 0.00016 -0.00001 0.00015 2.07174 R4 2.85816 -0.00011 -0.00012 -0.00048 -0.00060 2.85756 R5 2.08507 0.00013 -0.00008 0.00041 0.00033 2.08540 R6 2.07256 -0.00020 -0.00013 -0.00044 -0.00057 2.07198 R7 2.85760 -0.00007 -0.00029 0.00011 -0.00017 2.85743 R8 2.05419 0.00058 0.00039 0.00104 0.00143 2.05562 R9 2.05501 0.00020 0.00026 0.00008 0.00034 2.05536 R10 2.05483 0.00028 0.00028 0.00029 0.00057 2.05540 R11 2.05484 0.00032 0.00023 0.00055 0.00078 2.05562 R12 2.53823 0.00017 0.00151 -0.00156 -0.00005 2.53818 R13 2.77235 0.00016 0.00051 -0.00026 0.00025 2.77260 R14 2.54043 -0.00107 -0.00188 0.00034 -0.00155 2.53889 A1 1.91205 -0.00010 0.00063 -0.00129 -0.00066 1.91139 A2 1.91641 0.00014 0.00009 0.00167 0.00176 1.91818 A3 1.95091 0.00031 0.00173 0.00015 0.00189 1.95280 A4 1.84930 0.00008 -0.00100 0.00117 0.00016 1.84946 A5 1.89471 -0.00020 -0.00028 -0.00171 -0.00199 1.89272 A6 1.93746 -0.00025 -0.00130 -0.00002 -0.00133 1.93613 A7 1.91036 0.00017 0.00075 0.00035 0.00110 1.91146 A8 1.91742 0.00021 -0.00022 0.00079 0.00056 1.91797 A9 1.95410 -0.00033 0.00146 -0.00163 -0.00017 1.95393 A10 1.84927 -0.00004 -0.00066 0.00089 0.00023 1.84950 A11 1.89506 -0.00010 -0.00001 -0.00189 -0.00189 1.89316 A12 1.93444 0.00011 -0.00142 0.00160 0.00018 1.93461 A13 2.07064 0.00009 -0.00048 0.00085 0.00036 2.07099 A14 2.10051 -0.00001 0.00040 0.00015 0.00055 2.10106 A15 2.10973 -0.00007 -0.00015 -0.00030 -0.00046 2.10927 A16 2.11017 -0.00037 -0.00071 -0.00099 -0.00169 2.10848 A17 2.06641 0.00027 0.00054 0.00097 0.00152 2.06792 A18 2.10650 0.00009 0.00004 0.00007 0.00012 2.10661 A19 2.06591 0.00042 0.00072 0.00115 0.00184 2.06774 A20 2.10828 -0.00019 -0.00047 -0.00030 -0.00080 2.10748 A21 2.10871 -0.00023 -0.00006 -0.00084 -0.00094 2.10777 A22 2.07346 -0.00020 -0.00147 0.00009 -0.00139 2.07207 A23 2.10011 0.00022 0.00134 -0.00071 0.00063 2.10074 A24 2.10807 -0.00003 -0.00027 0.00050 0.00023 2.10830 D1 2.82091 0.00022 -0.01046 0.00967 -0.00079 2.82012 D2 0.79723 0.00006 -0.00997 0.00795 -0.00202 0.79521 D3 -1.36002 0.00000 -0.00901 0.00647 -0.00254 -1.36256 D4 0.79680 0.00010 -0.00966 0.00804 -0.00162 0.79518 D5 -1.22688 -0.00006 -0.00917 0.00632 -0.00285 -1.22973 D6 2.89905 -0.00012 -0.00821 0.00485 -0.00336 2.89569 D7 -1.36138 0.00010 -0.00927 0.00676 -0.00251 -1.36389 D8 2.89812 -0.00006 -0.00878 0.00504 -0.00374 2.89438 D9 0.74087 -0.00012 -0.00782 0.00356 -0.00425 0.73661 D10 2.67110 0.00022 0.01430 0.00086 0.01516 2.68626 D11 -0.52992 0.00007 0.00718 -0.00138 0.00580 -0.52412 D12 -1.50110 0.00015 0.01599 -0.00179 0.01421 -1.48689 D13 1.58107 0.00000 0.00888 -0.00403 0.00484 1.58592 D14 0.52483 -0.00001 0.01388 -0.00140 0.01249 0.53732 D15 -2.67619 -0.00016 0.00676 -0.00364 0.00312 -2.67306 D16 2.68433 0.00012 0.01095 -0.01238 -0.00143 2.68290 D17 -0.52953 0.00016 0.00740 -0.00160 0.00580 -0.52373 D18 -1.48772 0.00006 0.01282 -0.01425 -0.00143 -1.48915 D19 1.58160 0.00010 0.00927 -0.00347 0.00580 1.58740 D20 0.53668 0.00001 0.01123 -0.01339 -0.00216 0.53451 D21 -2.67718 0.00005 0.00768 -0.00261 0.00507 -2.67212 D22 -3.08631 0.00004 0.00208 -0.00597 -0.00389 -3.09020 D23 0.03889 -0.00009 -0.00520 -0.00252 -0.00773 0.03117 D24 -0.01862 0.00010 -0.00156 0.00510 0.00354 -0.01508 D25 3.10658 -0.00004 -0.00885 0.00855 -0.00030 3.10628 D26 0.19280 0.00010 0.00132 0.00899 0.01031 0.20311 D27 -2.92323 0.00006 -0.00302 0.00863 0.00561 -2.91762 D28 -2.93280 0.00024 0.00845 0.00564 0.01409 -2.91871 D29 0.23435 0.00020 0.00410 0.00529 0.00939 0.24374 D30 -3.07501 -0.00030 -0.00969 -0.00362 -0.01332 -3.08833 D31 0.00597 -0.00046 -0.01701 -0.00593 -0.02293 -0.01697 D32 0.04040 -0.00025 -0.00524 -0.00324 -0.00847 0.03192 D33 3.12138 -0.00041 -0.01256 -0.00554 -0.01809 3.10329 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.026516 0.001800 NO RMS Displacement 0.004798 0.001200 NO Predicted change in Energy=-2.394388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605909 1.150069 0.685689 2 6 0 -2.924840 1.183006 -0.109276 3 1 0 -1.827033 1.060687 1.763086 4 1 0 -1.073524 2.100807 0.564963 5 1 0 -2.738577 1.595773 -1.115629 6 1 0 -3.633149 1.868151 0.371422 7 1 0 -4.603979 -0.281943 -0.395329 8 1 0 -3.161343 -2.271067 -0.460725 9 1 0 -0.663059 -2.013782 -0.414258 10 1 0 0.344870 0.067608 0.414531 11 6 0 -3.528015 -0.195252 -0.260906 12 6 0 -2.738744 -1.281173 -0.304212 13 6 0 -1.283447 -1.155426 -0.166517 14 6 0 -0.731273 -0.014355 0.278578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540335 0.000000 3 H 1.103480 2.173908 0.000000 4 H 1.096317 2.173552 1.756451 0.000000 5 H 2.174014 1.103548 3.066631 2.419060 0.000000 6 H 2.173501 1.096447 2.418839 2.577454 1.756636 7 H 3.493949 2.246644 3.764683 4.366208 2.743059 8 H 3.929098 3.479952 4.222121 4.952202 3.944627 9 H 3.479770 3.927864 3.943098 4.249376 4.222390 10 H 2.247396 3.494208 2.742621 2.483620 3.766208 11 C 2.529906 1.512087 2.926990 3.460994 2.135775 12 C 2.859048 2.478872 3.254112 3.868619 2.989183 13 C 2.479020 2.857570 2.988312 3.343977 3.253815 14 C 1.512155 2.528999 2.135455 2.161727 2.926704 6 7 8 9 10 6 H 0.000000 7 H 2.480589 0.000000 8 H 4.248316 2.458066 0.000000 9 H 4.950568 4.304703 2.511927 0.000000 10 H 4.366744 5.026844 4.304534 2.456623 0.000000 11 C 2.160677 1.087788 2.117400 3.396842 3.940121 12 C 3.342855 2.117985 1.087647 2.203927 3.441581 13 C 3.866845 3.441113 2.204021 1.087673 2.117746 14 C 3.460250 3.940000 3.397728 2.117164 1.087789 11 12 13 14 11 C 0.000000 12 C 1.343148 0.000000 13 C 2.443139 1.467195 0.000000 14 C 2.854038 2.444261 1.343520 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205515 -0.715055 0.240089 2 6 0 1.184224 0.748365 -0.240098 3 1 0 1.371759 -0.742791 1.330622 4 1 0 2.055677 -1.242583 -0.208074 5 1 0 1.350870 0.781092 -1.330500 6 1 0 2.018114 1.300593 0.209199 7 1 0 -0.150601 2.504526 0.185987 8 1 0 -2.228355 1.194163 0.275305 9 1 0 -2.193162 -1.256683 -0.274143 10 1 0 -0.081148 -2.508196 -0.184098 11 6 0 -0.134124 1.423780 0.063517 12 6 0 -1.270228 0.708505 0.104698 13 6 0 -1.249234 -0.743506 -0.104787 14 6 0 -0.093345 -1.427110 -0.064135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0527979 5.0423426 2.6739201 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5563381657 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.000092 0.000026 0.013347 Ang= -1.53 deg. 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 canonical form, NReq=17064234. 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) = -233.418933763 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201849 -0.000084643 -0.000120678 2 6 0.000068097 0.000201541 0.000133776 3 1 0.000002925 -0.000011852 0.000094045 4 1 0.000082042 -0.000033369 -0.000028927 5 1 -0.000011497 -0.000001218 -0.000054021 6 1 0.000009426 -0.000025836 -0.000055638 7 1 -0.000053278 -0.000036483 -0.000071841 8 1 -0.000134808 -0.000012661 -0.000080853 9 1 0.000121999 -0.000020425 0.000050688 10 1 0.000055278 0.000060745 -0.000017513 11 6 0.000008335 0.000070850 0.000284767 12 6 0.000164609 0.000035773 -0.000060967 13 6 0.000162022 0.000039766 0.000124950 14 6 -0.000273303 -0.000182189 -0.000197787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284767 RMS 0.000111061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243646 RMS 0.000072043 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.78D-05 DEPred=-2.39D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.9445D+00 1.4940D-01 Trust test= 1.16D+00 RLast= 4.98D-02 DXMaxT set to 1.16D+00 ITU= 1 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00628 0.00681 0.00804 0.01512 Eigenvalues --- 0.02179 0.02627 0.04184 0.04531 0.05592 Eigenvalues --- 0.06035 0.09204 0.09266 0.09357 0.12031 Eigenvalues --- 0.15694 0.15808 0.15957 0.16050 0.19977 Eigenvalues --- 0.20786 0.21696 0.26171 0.26194 0.26265 Eigenvalues --- 0.27821 0.28737 0.29415 0.30084 0.31173 Eigenvalues --- 0.31378 0.31413 0.31524 0.31912 0.40944 Eigenvalues --- 0.52473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.04319632D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78380 0.10856 0.12303 0.00116 -0.01655 Iteration 1 RMS(Cart)= 0.00155230 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91081 -0.00016 0.00026 -0.00105 -0.00079 2.91002 R2 2.08528 0.00009 -0.00002 0.00034 0.00032 2.08559 R3 2.07174 0.00001 0.00001 0.00010 0.00011 2.07185 R4 2.85756 0.00000 0.00010 -0.00016 -0.00006 2.85750 R5 2.08540 0.00005 -0.00009 0.00030 0.00021 2.08562 R6 2.07198 -0.00005 0.00009 -0.00023 -0.00014 2.07185 R7 2.85743 0.00000 -0.00004 0.00009 0.00005 2.85748 R8 2.05562 0.00006 -0.00020 0.00073 0.00053 2.05615 R9 2.05536 0.00008 0.00000 0.00041 0.00041 2.05576 R10 2.05540 0.00007 -0.00005 0.00048 0.00043 2.05584 R11 2.05562 0.00006 -0.00010 0.00054 0.00043 2.05606 R12 2.53818 0.00013 0.00041 -0.00022 0.00019 2.53838 R13 2.77260 0.00007 0.00009 0.00009 0.00018 2.77278 R14 2.53889 -0.00024 -0.00014 -0.00076 -0.00090 2.53799 A1 1.91139 0.00002 0.00030 0.00022 0.00053 1.91192 A2 1.91818 0.00000 -0.00036 0.00056 0.00020 1.91838 A3 1.95280 0.00009 0.00004 0.00029 0.00033 1.95314 A4 1.84946 0.00002 -0.00030 0.00042 0.00013 1.84959 A5 1.89272 -0.00003 0.00035 -0.00040 -0.00004 1.89268 A6 1.93613 -0.00008 -0.00005 -0.00109 -0.00115 1.93499 A7 1.91146 0.00005 -0.00004 -0.00008 -0.00012 1.91135 A8 1.91797 0.00008 -0.00019 0.00123 0.00104 1.91901 A9 1.95393 -0.00014 0.00042 -0.00123 -0.00080 1.95313 A10 1.84950 -0.00003 -0.00022 0.00027 0.00005 1.84955 A11 1.89316 0.00000 0.00040 -0.00115 -0.00075 1.89241 A12 1.93461 0.00005 -0.00041 0.00100 0.00059 1.93521 A13 2.07099 0.00002 -0.00020 0.00016 -0.00004 2.07095 A14 2.10106 0.00004 -0.00001 0.00026 0.00025 2.10130 A15 2.10927 -0.00006 0.00006 -0.00067 -0.00061 2.10866 A16 2.10848 -0.00014 0.00018 -0.00128 -0.00110 2.10738 A17 2.06792 0.00010 -0.00019 0.00083 0.00064 2.06856 A18 2.10661 0.00004 -0.00001 0.00044 0.00043 2.10704 A19 2.06774 0.00019 -0.00021 0.00144 0.00122 2.06896 A20 2.10748 -0.00002 0.00005 -0.00049 -0.00045 2.10703 A21 2.10777 -0.00017 0.00019 -0.00093 -0.00074 2.10703 A22 2.07207 -0.00012 -0.00009 -0.00069 -0.00077 2.07129 A23 2.10074 0.00014 0.00021 0.00056 0.00077 2.10151 A24 2.10830 -0.00002 -0.00012 0.00003 -0.00009 2.10821 D1 2.82012 0.00002 -0.00256 0.00362 0.00106 2.82118 D2 0.79521 -0.00001 -0.00217 0.00264 0.00047 0.79568 D3 -1.36256 -0.00003 -0.00180 0.00132 -0.00048 -1.36304 D4 0.79518 -0.00001 -0.00218 0.00266 0.00049 0.79567 D5 -1.22973 -0.00004 -0.00178 0.00168 -0.00010 -1.22983 D6 2.89569 -0.00006 -0.00142 0.00036 -0.00106 2.89463 D7 -1.36389 0.00004 -0.00188 0.00346 0.00158 -1.36231 D8 2.89438 0.00001 -0.00149 0.00248 0.00099 2.89537 D9 0.73661 -0.00001 -0.00112 0.00116 0.00004 0.73665 D10 2.68626 -0.00004 0.00040 0.00024 0.00064 2.68690 D11 -0.52412 -0.00006 0.00057 -0.00146 -0.00089 -0.52501 D12 -1.48689 0.00001 0.00105 0.00044 0.00149 -1.48540 D13 1.58592 0.00000 0.00122 -0.00126 -0.00005 1.58587 D14 0.53732 -0.00004 0.00087 0.00011 0.00098 0.53829 D15 -2.67306 -0.00005 0.00104 -0.00160 -0.00056 -2.67362 D16 2.68290 0.00005 0.00308 0.00173 0.00480 2.68770 D17 -0.52373 -0.00002 0.00064 -0.00256 -0.00192 -0.52565 D18 -1.48915 0.00003 0.00357 0.00008 0.00365 -1.48551 D19 1.58740 -0.00004 0.00113 -0.00421 -0.00307 1.58433 D20 0.53451 0.00002 0.00331 0.00029 0.00360 0.53811 D21 -2.67212 -0.00005 0.00088 -0.00400 -0.00312 -2.67523 D22 -3.09020 0.00005 0.00127 0.00445 0.00572 -3.08447 D23 0.03117 0.00006 0.00043 0.00364 0.00407 0.03524 D24 -0.01508 -0.00002 -0.00123 0.00011 -0.00112 -0.01620 D25 3.10628 -0.00001 -0.00207 -0.00070 -0.00277 3.10351 D26 0.20311 -0.00004 -0.00181 -0.00295 -0.00475 0.19836 D27 -2.91762 -0.00005 -0.00195 -0.00421 -0.00615 -2.92377 D28 -2.91871 -0.00005 -0.00100 -0.00213 -0.00312 -2.92184 D29 0.24374 -0.00006 -0.00114 -0.00339 -0.00452 0.23922 D30 -3.08833 0.00001 0.00046 0.00072 0.00119 -3.08714 D31 -0.01697 -0.00001 0.00064 -0.00104 -0.00041 -0.01737 D32 0.03192 0.00002 0.00060 0.00204 0.00264 0.03456 D33 3.10329 0.00000 0.00077 0.00027 0.00104 3.10433 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.008242 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-2.317577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606112 1.150077 0.685467 2 6 0 -2.925373 1.183271 -0.108125 3 1 0 -1.825785 1.061396 1.763392 4 1 0 -1.072856 2.100219 0.563394 5 1 0 -2.739438 1.594424 -1.115323 6 1 0 -3.633440 1.869148 0.371717 7 1 0 -4.603948 -0.282248 -0.396302 8 1 0 -3.161908 -2.270163 -0.465086 9 1 0 -0.661876 -2.014252 -0.412009 10 1 0 0.344497 0.068059 0.414156 11 6 0 -3.528160 -0.195334 -0.258409 12 6 0 -2.738577 -1.281056 -0.304138 13 6 0 -1.283229 -1.155985 -0.165373 14 6 0 -0.731817 -0.014456 0.278055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539915 0.000000 3 H 1.103649 2.174056 0.000000 4 H 1.096374 2.173373 1.756716 0.000000 5 H 2.173642 1.103661 3.066901 2.418970 0.000000 6 H 2.173836 1.096374 2.420091 2.578125 1.756702 7 H 3.494109 2.246866 3.766676 4.366438 2.741403 8 H 3.929670 3.479882 4.225000 4.951985 3.941614 9 H 3.479801 3.929366 3.942926 4.248434 4.222968 10 H 2.247053 3.494070 2.741766 2.482103 3.765601 11 C 2.528893 1.512114 2.926624 3.460266 2.135327 12 C 2.858706 2.479157 3.254988 3.867850 2.987710 13 C 2.479133 2.858677 2.988525 3.343385 3.253875 14 C 1.512122 2.528907 2.135520 2.160920 2.925840 6 7 8 9 10 6 H 0.000000 7 H 2.481984 0.000000 8 H 4.249291 2.456830 0.000000 9 H 4.952295 4.305812 2.513656 0.000000 10 H 4.366888 5.026596 4.305255 2.455882 0.000000 11 C 2.161071 1.088067 2.117019 3.398182 3.939440 12 C 3.343852 2.117951 1.087863 2.204972 3.441134 13 C 3.868254 3.441500 2.204689 1.087902 2.117458 14 C 3.460658 3.939527 3.397914 2.116664 1.088018 11 12 13 14 11 C 0.000000 12 C 1.343251 0.000000 13 C 2.443608 1.467289 0.000000 14 C 2.853076 2.443422 1.343046 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194099 -0.733513 0.239619 2 6 0 1.196262 0.729901 -0.239707 3 1 0 1.360575 -0.765079 1.330183 4 1 0 2.034929 -1.274916 -0.209740 5 1 0 1.361641 0.760283 -1.330484 6 1 0 2.039211 1.269078 0.208355 7 1 0 -0.111974 2.506837 0.183879 8 1 0 -2.209453 1.230464 0.270309 9 1 0 -2.212741 -1.223957 -0.272162 10 1 0 -0.120060 -2.506259 -0.184178 11 6 0 -0.111436 1.425282 0.065023 12 6 0 -1.258946 0.728129 0.104054 13 6 0 -1.261113 -0.724359 -0.103823 14 6 0 -0.115887 -1.424849 -0.064525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542372 5.0421246 2.6739364 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5634118662 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000012 -0.000040 0.007828 Ang= -0.90 deg. Keep R1 ints in memory in canonical form, NReq=17064234. 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) = -233.418935794 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022283 0.000096086 -0.000027675 2 6 -0.000004606 -0.000006553 0.000070711 3 1 0.000008220 -0.000005147 -0.000012874 4 1 0.000014932 -0.000009516 0.000024734 5 1 -0.000035585 -0.000013478 0.000003889 6 1 0.000019937 -0.000007421 0.000012900 7 1 0.000112407 -0.000017859 0.000058387 8 1 -0.000015457 0.000069039 0.000081811 9 1 -0.000068767 0.000062316 0.000032550 10 1 -0.000081251 0.000038038 -0.000028593 11 6 -0.000110536 0.000065346 -0.000154582 12 6 0.000027005 -0.000178743 -0.000055329 13 6 -0.000064505 -0.000279582 -0.000175579 14 6 0.000175923 0.000187473 0.000169651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279582 RMS 0.000091232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307973 RMS 0.000048611 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -2.03D-06 DEPred=-2.32D-06 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.9445D+00 4.7853D-02 Trust test= 8.76D-01 RLast= 1.60D-02 DXMaxT set to 1.16D+00 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00648 0.00700 0.00900 0.01623 Eigenvalues --- 0.02491 0.02620 0.04192 0.04545 0.05589 Eigenvalues --- 0.05968 0.08988 0.09252 0.09281 0.11737 Eigenvalues --- 0.14540 0.15788 0.15946 0.16099 0.19866 Eigenvalues --- 0.20756 0.21802 0.26175 0.26195 0.26281 Eigenvalues --- 0.28399 0.29402 0.29509 0.30151 0.31217 Eigenvalues --- 0.31370 0.31450 0.31627 0.32980 0.43139 Eigenvalues --- 0.55321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.19155260D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71877 0.27190 0.00899 -0.01030 0.01065 Iteration 1 RMS(Cart)= 0.00060305 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91002 0.00001 0.00024 -0.00013 0.00011 2.91013 R2 2.08559 -0.00001 -0.00009 0.00007 -0.00002 2.08557 R3 2.07185 -0.00001 -0.00003 0.00000 -0.00003 2.07182 R4 2.85750 0.00000 0.00002 -0.00001 0.00001 2.85751 R5 2.08562 -0.00001 -0.00006 0.00002 -0.00004 2.08557 R6 2.07185 -0.00001 0.00004 -0.00008 -0.00004 2.07180 R7 2.85748 0.00003 -0.00002 0.00009 0.00007 2.85755 R8 2.05615 -0.00012 -0.00015 -0.00025 -0.00039 2.05576 R9 2.05576 -0.00007 -0.00011 -0.00012 -0.00023 2.05553 R10 2.05584 -0.00010 -0.00011 -0.00020 -0.00031 2.05553 R11 2.05606 -0.00008 -0.00012 -0.00017 -0.00028 2.05577 R12 2.53838 0.00006 0.00001 0.00007 0.00008 2.53845 R13 2.77278 -0.00001 -0.00002 -0.00003 -0.00005 2.77272 R14 2.53799 0.00031 0.00025 0.00023 0.00049 2.53847 A1 1.91192 0.00000 -0.00014 -0.00004 -0.00018 1.91174 A2 1.91838 0.00003 -0.00007 0.00036 0.00030 1.91868 A3 1.95314 -0.00002 -0.00008 0.00030 0.00021 1.95335 A4 1.84959 -0.00001 -0.00005 -0.00006 -0.00011 1.84947 A5 1.89268 -0.00001 0.00002 -0.00027 -0.00025 1.89243 A6 1.93499 0.00000 0.00032 -0.00031 0.00001 1.93500 A7 1.91135 0.00002 0.00005 0.00027 0.00032 1.91167 A8 1.91901 -0.00003 -0.00032 0.00009 -0.00024 1.91878 A9 1.95313 0.00004 0.00026 -0.00004 0.00022 1.95335 A10 1.84955 0.00000 -0.00002 -0.00009 -0.00011 1.84944 A11 1.89241 -0.00004 0.00024 -0.00029 -0.00005 1.89236 A12 1.93521 0.00000 -0.00021 0.00006 -0.00015 1.93506 A13 2.07095 0.00000 0.00001 -0.00003 -0.00002 2.07093 A14 2.10130 0.00005 -0.00007 0.00045 0.00038 2.10169 A15 2.10866 -0.00005 0.00018 -0.00039 -0.00021 2.10845 A16 2.10738 -0.00002 0.00031 -0.00051 -0.00019 2.10718 A17 2.06856 0.00006 -0.00019 0.00049 0.00030 2.06887 A18 2.10704 -0.00004 -0.00011 0.00002 -0.00009 2.10696 A19 2.06896 -0.00001 -0.00036 0.00037 0.00001 2.06897 A20 2.10703 0.00003 0.00012 -0.00005 0.00007 2.10710 A21 2.10703 -0.00002 0.00024 -0.00033 -0.00009 2.10694 A22 2.07129 -0.00004 0.00021 -0.00049 -0.00028 2.07102 A23 2.10151 0.00000 -0.00021 0.00040 0.00019 2.10169 A24 2.10821 0.00004 0.00002 0.00011 0.00013 2.10834 D1 2.82118 0.00001 -0.00047 -0.00086 -0.00133 2.81985 D2 0.79568 0.00001 -0.00028 -0.00096 -0.00125 0.79443 D3 -1.36304 0.00000 0.00003 -0.00107 -0.00104 -1.36408 D4 0.79567 0.00000 -0.00028 -0.00098 -0.00126 0.79441 D5 -1.22983 0.00000 -0.00010 -0.00108 -0.00117 -1.23101 D6 2.89463 -0.00001 0.00022 -0.00119 -0.00097 2.89367 D7 -1.36231 -0.00002 -0.00059 -0.00104 -0.00164 -1.36395 D8 2.89537 -0.00001 -0.00041 -0.00114 -0.00155 2.89382 D9 0.73665 -0.00002 -0.00009 -0.00125 -0.00134 0.73531 D10 2.68690 0.00001 -0.00015 0.00031 0.00017 2.68707 D11 -0.52501 0.00002 0.00015 0.00068 0.00083 -0.52418 D12 -1.48540 -0.00001 -0.00036 0.00027 -0.00010 -1.48550 D13 1.58587 0.00000 -0.00007 0.00064 0.00057 1.58644 D14 0.53829 -0.00002 -0.00023 -0.00014 -0.00038 0.53792 D15 -2.67362 -0.00001 0.00006 0.00023 0.00029 -2.67333 D16 2.68770 -0.00003 -0.00131 0.00042 -0.00089 2.68681 D17 -0.52565 0.00001 0.00054 0.00098 0.00152 -0.52413 D18 -1.48551 -0.00001 -0.00092 0.00053 -0.00039 -1.48590 D19 1.58433 0.00003 0.00093 0.00109 0.00202 1.58635 D20 0.53811 -0.00002 -0.00093 0.00029 -0.00064 0.53748 D21 -2.67523 0.00002 0.00092 0.00085 0.00177 -2.67346 D22 -3.08447 -0.00006 -0.00182 -0.00042 -0.00224 -3.08672 D23 0.03524 -0.00002 -0.00089 -0.00029 -0.00118 0.03406 D24 -0.01620 -0.00001 0.00006 0.00017 0.00023 -0.01597 D25 3.10351 0.00002 0.00099 0.00030 0.00129 3.10480 D26 0.19836 0.00002 0.00159 -0.00053 0.00106 0.19942 D27 -2.92377 0.00004 0.00173 -0.00010 0.00163 -2.92214 D28 -2.92184 -0.00002 0.00067 -0.00064 0.00003 -2.92181 D29 0.23922 0.00000 0.00081 -0.00021 0.00060 0.23982 D30 -3.08714 0.00001 -0.00022 0.00036 0.00013 -3.08701 D31 -0.01737 0.00002 0.00008 0.00072 0.00080 -0.01658 D32 0.03456 -0.00001 -0.00037 -0.00008 -0.00045 0.03411 D33 3.10433 0.00000 -0.00007 0.00028 0.00021 3.10454 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-4.589947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605960 1.150216 0.685192 2 6 0 -2.925423 1.183390 -0.108182 3 1 0 -1.825628 1.061713 1.763121 4 1 0 -1.072462 2.100207 0.563128 5 1 0 -2.740251 1.595610 -1.115059 6 1 0 -3.633612 1.868462 0.372580 7 1 0 -4.603548 -0.282386 -0.396509 8 1 0 -3.162224 -2.270232 -0.464287 9 1 0 -0.661951 -2.014590 -0.411628 10 1 0 0.344344 0.068104 0.414507 11 6 0 -3.527864 -0.195285 -0.259563 12 6 0 -2.738478 -1.281228 -0.304634 13 6 0 -1.283177 -1.156282 -0.165539 14 6 0 -0.731789 -0.014596 0.278292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539976 0.000000 3 H 1.103638 2.173967 0.000000 4 H 1.096359 2.173632 1.756620 0.000000 5 H 2.173913 1.103637 3.066840 2.419184 0.000000 6 H 2.173700 1.096351 2.419350 2.578663 1.756591 7 H 3.493989 2.246717 3.766623 4.366489 2.741361 8 H 3.929723 3.479999 4.224890 4.952114 3.942880 9 H 3.479966 3.929690 3.943008 4.248555 4.224653 10 H 2.246759 3.494059 2.741313 2.481708 3.766640 11 C 2.529160 1.512150 2.927269 3.460507 2.135302 12 C 2.859068 2.479493 3.255499 3.868168 2.988811 13 C 2.479489 2.859078 2.988893 3.343663 3.255390 14 C 1.512128 2.529143 2.135331 2.160922 2.927134 6 7 8 9 10 6 H 0.000000 7 H 2.481616 0.000000 8 H 4.248687 2.456327 0.000000 9 H 4.952155 4.305456 2.513860 0.000000 10 H 4.366598 5.026155 4.305359 2.456164 0.000000 11 C 2.160981 1.087859 2.116839 3.398007 3.939256 12 C 3.343715 2.117691 1.087741 2.204820 3.441170 13 C 3.868228 3.441207 2.204757 1.087738 2.117640 14 C 3.460545 3.939237 3.397990 2.116800 1.087867 11 12 13 14 11 C 0.000000 12 C 1.343292 0.000000 13 C 2.443558 1.467262 0.000000 14 C 2.853064 2.443555 1.343303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195232 -0.732034 0.239359 2 6 0 1.195475 0.731645 -0.239359 3 1 0 1.361894 -0.763655 1.329882 4 1 0 2.036634 -1.272420 -0.210118 5 1 0 1.362025 0.763124 -1.329902 6 1 0 2.037108 1.271800 0.209943 7 1 0 -0.115504 2.506317 0.184445 8 1 0 -2.210900 1.227545 0.271604 9 1 0 -2.211228 -1.226870 -0.271849 10 1 0 -0.116444 -2.506299 -0.184221 11 6 0 -0.113509 1.425103 0.064406 12 6 0 -1.260129 0.726438 0.103957 13 6 0 -1.260373 -0.726024 -0.103918 14 6 0 -0.113960 -1.425052 -0.064410 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542505 5.0410841 2.6734940 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5545045128 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000026 -0.000678 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=17064234. 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) = -233.418936316 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012249 0.000009593 -0.000007303 2 6 0.000018566 -0.000014129 -0.000002199 3 1 0.000005986 0.000001735 -0.000000973 4 1 0.000004205 -0.000001197 0.000001960 5 1 -0.000006446 0.000000934 -0.000000315 6 1 -0.000004123 -0.000003508 0.000007327 7 1 -0.000024346 -0.000008885 -0.000000217 8 1 -0.000018198 -0.000006229 0.000011734 9 1 0.000008507 -0.000008835 0.000000304 10 1 0.000020397 0.000012599 -0.000011490 11 6 0.000011824 0.000018517 0.000024869 12 6 0.000019850 -0.000007769 -0.000011514 13 6 -0.000009315 0.000019449 -0.000013348 14 6 -0.000014658 -0.000012276 0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024869 RMS 0.000011719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024472 RMS 0.000005891 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -5.22D-07 DEPred=-4.59D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.49D-03 DXMaxT set to 1.16D+00 ITU= 0 1 1 -1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00643 0.00694 0.00921 0.01648 Eigenvalues --- 0.02408 0.02617 0.04241 0.04574 0.05585 Eigenvalues --- 0.05992 0.08738 0.09261 0.09282 0.11651 Eigenvalues --- 0.13963 0.15788 0.15945 0.16063 0.20101 Eigenvalues --- 0.20748 0.21800 0.26175 0.26195 0.26283 Eigenvalues --- 0.28402 0.29393 0.29790 0.30430 0.31259 Eigenvalues --- 0.31369 0.31458 0.31670 0.33905 0.42988 Eigenvalues --- 0.54610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.57921598D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01174 -0.00489 -0.00518 0.00218 -0.00385 Iteration 1 RMS(Cart)= 0.00017407 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91013 -0.00001 -0.00001 -0.00005 -0.00006 2.91007 R2 2.08557 0.00000 0.00000 0.00001 0.00001 2.08558 R3 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R4 2.85751 0.00000 0.00000 0.00001 0.00001 2.85752 R5 2.08557 0.00000 0.00000 0.00001 0.00001 2.08558 R6 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R7 2.85755 -0.00001 0.00000 -0.00002 -0.00002 2.85753 R8 2.05576 0.00002 0.00000 0.00008 0.00008 2.05583 R9 2.05553 0.00001 0.00000 0.00004 0.00004 2.05557 R10 2.05553 0.00001 0.00000 0.00004 0.00004 2.05556 R11 2.05577 0.00002 0.00000 0.00007 0.00007 2.05584 R12 2.53845 0.00001 -0.00001 -0.00001 -0.00002 2.53843 R13 2.77272 0.00000 0.00000 0.00001 0.00000 2.77273 R14 2.53847 0.00000 0.00001 -0.00001 0.00000 2.53848 A1 1.91174 0.00000 -0.00001 -0.00001 -0.00002 1.91172 A2 1.91868 0.00001 0.00001 0.00009 0.00009 1.91877 A3 1.95335 0.00000 -0.00001 -0.00004 -0.00005 1.95329 A4 1.84947 0.00000 0.00001 -0.00002 -0.00001 1.84946 A5 1.89243 0.00000 0.00000 -0.00001 -0.00001 1.89241 A6 1.93500 0.00000 0.00001 0.00000 0.00001 1.93501 A7 1.91167 0.00000 0.00000 0.00005 0.00005 1.91172 A8 1.91878 0.00000 0.00001 -0.00001 -0.00001 1.91877 A9 1.95335 0.00001 -0.00002 -0.00003 -0.00005 1.95329 A10 1.84944 0.00000 0.00001 0.00001 0.00002 1.84946 A11 1.89236 0.00000 -0.00001 0.00005 0.00004 1.89241 A12 1.93506 -0.00001 0.00002 -0.00006 -0.00005 1.93501 A13 2.07093 0.00001 0.00001 0.00005 0.00005 2.07098 A14 2.10169 0.00000 0.00000 -0.00002 -0.00002 2.10166 A15 2.10845 -0.00001 0.00000 -0.00005 -0.00005 2.10840 A16 2.10718 -0.00001 0.00000 -0.00009 -0.00009 2.10709 A17 2.06887 0.00002 0.00000 0.00013 0.00013 2.06900 A18 2.10696 -0.00001 0.00000 -0.00004 -0.00003 2.10692 A19 2.06897 0.00000 0.00000 0.00003 0.00003 2.06900 A20 2.10710 0.00000 0.00000 -0.00002 -0.00002 2.10709 A21 2.10694 0.00000 -0.00001 -0.00001 -0.00002 2.10692 A22 2.07102 -0.00001 0.00001 -0.00003 -0.00002 2.07099 A23 2.10169 0.00000 -0.00001 0.00000 -0.00001 2.10169 A24 2.10834 0.00001 0.00000 0.00005 0.00005 2.10839 D1 2.81985 0.00000 0.00011 0.00016 0.00027 2.82012 D2 0.79443 0.00000 0.00010 0.00013 0.00022 0.79466 D3 -1.36408 0.00000 0.00008 0.00024 0.00032 -1.36376 D4 0.79441 0.00000 0.00009 0.00015 0.00025 0.79465 D5 -1.23101 0.00000 0.00008 0.00011 0.00020 -1.23081 D6 2.89367 0.00000 0.00007 0.00023 0.00030 2.89397 D7 -1.36395 0.00000 0.00009 0.00011 0.00020 -1.36375 D8 2.89382 0.00000 0.00008 0.00008 0.00016 2.89398 D9 0.73531 0.00000 0.00007 0.00019 0.00026 0.73557 D10 2.68707 0.00000 -0.00011 -0.00029 -0.00040 2.68667 D11 -0.52418 0.00000 -0.00008 0.00006 -0.00001 -0.52419 D12 -1.48550 0.00000 -0.00013 -0.00034 -0.00047 -1.48597 D13 1.58644 0.00000 -0.00009 0.00001 -0.00008 1.58636 D14 0.53792 -0.00001 -0.00011 -0.00037 -0.00049 0.53743 D15 -2.67333 0.00000 -0.00008 -0.00002 -0.00010 -2.67343 D16 2.68681 0.00000 -0.00008 0.00005 -0.00003 2.68678 D17 -0.52413 0.00000 -0.00006 -0.00027 -0.00033 -0.52446 D18 -1.48590 0.00000 -0.00010 0.00013 0.00003 -1.48586 D19 1.58635 0.00000 -0.00008 -0.00020 -0.00027 1.58608 D20 0.53748 0.00000 -0.00008 0.00014 0.00006 0.53754 D21 -2.67346 0.00000 -0.00007 -0.00019 -0.00025 -2.67371 D22 -3.08672 0.00000 -0.00001 -0.00031 -0.00032 -3.08703 D23 0.03406 0.00000 0.00004 0.00009 0.00014 0.03420 D24 -0.01597 -0.00001 0.00001 -0.00064 -0.00063 -0.01660 D25 3.10480 0.00000 0.00006 -0.00024 -0.00017 3.10463 D26 0.19942 0.00000 0.00001 0.00042 0.00043 0.19985 D27 -2.92214 0.00001 0.00001 0.00057 0.00058 -2.92156 D28 -2.92181 0.00000 -0.00004 0.00003 -0.00001 -2.92182 D29 0.23982 0.00000 -0.00004 0.00018 0.00014 0.23995 D30 -3.08701 0.00000 0.00006 -0.00010 -0.00005 -3.08706 D31 -0.01658 0.00001 0.00009 0.00025 0.00034 -0.01623 D32 0.03411 0.00000 0.00006 -0.00025 -0.00019 0.03392 D33 3.10454 0.00000 0.00009 0.00010 0.00020 3.10474 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.441696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1036 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5121 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5122 -DE/DX = 0.0 ! ! R8 R(7,11) 1.0879 -DE/DX = 0.0 ! ! R9 R(8,12) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R11 R(10,14) 1.0879 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3433 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4673 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3433 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5345 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9321 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.9186 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.967 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.4281 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8671 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5303 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.9379 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.9185 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.9651 -DE/DX = 0.0 ! ! A11 A(5,2,11) 108.4244 -DE/DX = 0.0 ! ! A12 A(6,2,11) 110.8708 -DE/DX = 0.0 ! ! A13 A(2,11,7) 118.6555 -DE/DX = 0.0 ! ! A14 A(2,11,12) 120.4177 -DE/DX = 0.0 ! ! A15 A(7,11,12) 120.8053 -DE/DX = 0.0 ! ! A16 A(8,12,11) 120.7327 -DE/DX = 0.0 ! ! A17 A(8,12,13) 118.5372 -DE/DX = 0.0 ! ! A18 A(11,12,13) 120.7196 -DE/DX = 0.0 ! ! A19 A(9,13,12) 118.5431 -DE/DX = 0.0 ! ! A20 A(9,13,14) 120.7281 -DE/DX = 0.0 ! ! A21 A(12,13,14) 120.7186 -DE/DX = 0.0 ! ! A22 A(1,14,10) 118.6605 -DE/DX = 0.0 ! ! A23 A(1,14,13) 120.4182 -DE/DX = 0.0 ! ! A24 A(10,14,13) 120.7988 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 161.5655 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 45.5177 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -78.156 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 45.5163 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -70.5315 -DE/DX = 0.0 ! ! D6 D(4,1,2,11) 165.7948 -DE/DX = 0.0 ! ! D7 D(14,1,2,5) -78.1485 -DE/DX = 0.0 ! ! D8 D(14,1,2,6) 165.8037 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) 42.13 -DE/DX = 0.0 ! ! D10 D(2,1,14,10) 153.9578 -DE/DX = 0.0 ! ! D11 D(2,1,14,13) -30.0331 -DE/DX = 0.0 ! ! D12 D(3,1,14,10) -85.1128 -DE/DX = 0.0 ! ! D13 D(3,1,14,13) 90.8963 -DE/DX = 0.0 ! ! D14 D(4,1,14,10) 30.8204 -DE/DX = 0.0 ! ! D15 D(4,1,14,13) -153.1705 -DE/DX = 0.0 ! ! D16 D(1,2,11,7) 153.9429 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -30.0304 -DE/DX = 0.0 ! ! D18 D(5,2,11,7) -85.1355 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) 90.8913 -DE/DX = 0.0 ! ! D20 D(6,2,11,7) 30.7953 -DE/DX = 0.0 ! ! D21 D(6,2,11,12) -153.1779 -DE/DX = 0.0 ! ! D22 D(2,11,12,8) -176.8558 -DE/DX = 0.0 ! ! D23 D(2,11,12,13) 1.9516 -DE/DX = 0.0 ! ! D24 D(7,11,12,8) -0.9152 -DE/DX = 0.0 ! ! D25 D(7,11,12,13) 177.8921 -DE/DX = 0.0 ! ! D26 D(8,12,13,9) 11.4258 -DE/DX = 0.0 ! ! D27 D(8,12,13,14) -167.4264 -DE/DX = 0.0 ! ! D28 D(11,12,13,9) -167.4072 -DE/DX = 0.0 ! ! D29 D(11,12,13,14) 13.7405 -DE/DX = 0.0 ! ! D30 D(9,13,14,1) -176.8727 -DE/DX = 0.0 ! ! D31 D(9,13,14,10) -0.9497 -DE/DX = 0.0 ! ! D32 D(12,13,14,1) 1.9543 -DE/DX = 0.0 ! ! D33 D(12,13,14,10) 177.8773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605960 1.150216 0.685192 2 6 0 -2.925423 1.183390 -0.108182 3 1 0 -1.825628 1.061713 1.763121 4 1 0 -1.072462 2.100207 0.563128 5 1 0 -2.740251 1.595610 -1.115059 6 1 0 -3.633612 1.868462 0.372580 7 1 0 -4.603548 -0.282386 -0.396509 8 1 0 -3.162224 -2.270232 -0.464287 9 1 0 -0.661951 -2.014590 -0.411628 10 1 0 0.344344 0.068104 0.414507 11 6 0 -3.527864 -0.195285 -0.259563 12 6 0 -2.738478 -1.281228 -0.304634 13 6 0 -1.283177 -1.156282 -0.165539 14 6 0 -0.731789 -0.014596 0.278292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539976 0.000000 3 H 1.103638 2.173967 0.000000 4 H 1.096359 2.173632 1.756620 0.000000 5 H 2.173913 1.103637 3.066840 2.419184 0.000000 6 H 2.173700 1.096351 2.419350 2.578663 1.756591 7 H 3.493989 2.246717 3.766623 4.366489 2.741361 8 H 3.929723 3.479999 4.224890 4.952114 3.942880 9 H 3.479966 3.929690 3.943008 4.248555 4.224653 10 H 2.246759 3.494059 2.741313 2.481708 3.766640 11 C 2.529160 1.512150 2.927269 3.460507 2.135302 12 C 2.859068 2.479493 3.255499 3.868168 2.988811 13 C 2.479489 2.859078 2.988893 3.343663 3.255390 14 C 1.512128 2.529143 2.135331 2.160922 2.927134 6 7 8 9 10 6 H 0.000000 7 H 2.481616 0.000000 8 H 4.248687 2.456327 0.000000 9 H 4.952155 4.305456 2.513860 0.000000 10 H 4.366598 5.026155 4.305359 2.456164 0.000000 11 C 2.160981 1.087859 2.116839 3.398007 3.939256 12 C 3.343715 2.117691 1.087741 2.204820 3.441170 13 C 3.868228 3.441207 2.204757 1.087738 2.117640 14 C 3.460545 3.939237 3.397990 2.116800 1.087867 11 12 13 14 11 C 0.000000 12 C 1.343292 0.000000 13 C 2.443558 1.467262 0.000000 14 C 2.853064 2.443555 1.343303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195232 -0.732034 0.239359 2 6 0 1.195475 0.731645 -0.239359 3 1 0 1.361894 -0.763655 1.329882 4 1 0 2.036634 -1.272420 -0.210118 5 1 0 1.362025 0.763124 -1.329902 6 1 0 2.037108 1.271800 0.209943 7 1 0 -0.115504 2.506317 0.184445 8 1 0 -2.210900 1.227545 0.271604 9 1 0 -2.211228 -1.226870 -0.271849 10 1 0 -0.116444 -2.506299 -0.184221 11 6 0 -0.113509 1.425103 0.064406 12 6 0 -1.260129 0.726438 0.103957 13 6 0 -1.260373 -0.726024 -0.103918 14 6 0 -0.113960 -1.425052 -0.064410 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542505 5.0410841 2.6734940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48280 -0.43746 -0.41430 Alpha occ. eigenvalues -- -0.40957 -0.38579 -0.36472 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01710 0.08745 0.09761 0.13980 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16860 0.17385 0.19453 0.21217 Alpha virt. eigenvalues -- 0.23450 0.25640 0.26987 0.34214 0.40898 Alpha virt. eigenvalues -- 0.48250 0.48784 0.53088 0.55207 0.58242 Alpha virt. eigenvalues -- 0.58619 0.60161 0.60875 0.63739 0.64304 Alpha virt. eigenvalues -- 0.64844 0.66194 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83402 0.85032 0.85173 0.86529 0.87673 Alpha virt. eigenvalues -- 0.90952 0.91251 0.94331 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06366 1.06653 1.08594 1.16680 1.25054 Alpha virt. eigenvalues -- 1.34577 1.38561 1.41079 1.50866 1.51734 Alpha virt. eigenvalues -- 1.57947 1.59795 1.70392 1.72743 1.85277 Alpha virt. eigenvalues -- 1.86119 1.90179 1.93385 1.94348 2.00720 Alpha virt. eigenvalues -- 2.03642 2.05505 2.18129 2.18771 2.22658 Alpha virt. eigenvalues -- 2.23831 2.32797 2.38314 2.38950 2.52022 Alpha virt. eigenvalues -- 2.53036 2.56008 2.60920 2.67921 2.69184 Alpha virt. eigenvalues -- 2.74441 2.94606 3.17510 4.09913 4.16103 Alpha virt. eigenvalues -- 4.17198 4.37317 4.38668 4.60251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031095 0.372861 0.359908 0.364909 -0.036863 -0.032889 2 C 0.372861 5.031104 -0.036863 -0.032895 0.359906 0.364909 3 H 0.359908 -0.036863 0.606459 -0.037761 0.006692 -0.006992 4 H 0.364909 -0.032895 -0.037761 0.599590 -0.006995 -0.000071 5 H -0.036863 0.359906 0.006692 -0.006995 0.606469 -0.037766 6 H -0.032889 0.364909 -0.006992 -0.000071 -0.037766 0.599579 7 H 0.003779 -0.051556 0.000034 -0.000140 0.002537 -0.004155 8 H -0.000093 0.006481 0.000007 0.000009 -0.000178 -0.000148 9 H 0.006482 -0.000093 -0.000178 -0.000148 0.000007 0.000009 10 H -0.051552 0.003779 0.002535 -0.004154 0.000034 -0.000140 11 C -0.028005 0.371981 0.001466 0.003793 -0.041273 -0.029604 12 C -0.027376 -0.035401 0.003797 0.000777 -0.007367 0.003137 13 C -0.035412 -0.027377 -0.007358 0.003136 0.003801 0.000777 14 C 0.371986 -0.028001 -0.041277 -0.029609 0.001463 0.003793 7 8 9 10 11 12 1 C 0.003779 -0.000093 0.006482 -0.051552 -0.028005 -0.027376 2 C -0.051556 0.006481 -0.000093 0.003779 0.371981 -0.035401 3 H 0.000034 0.000007 -0.000178 0.002535 0.001466 0.003797 4 H -0.000140 0.000009 -0.000148 -0.004154 0.003793 0.000777 5 H 0.002537 -0.000178 0.000007 0.000034 -0.041273 -0.007367 6 H -0.004155 -0.000148 0.000009 -0.000140 -0.029604 0.003137 7 H 0.600744 -0.008027 -0.000167 0.000013 0.361434 -0.035834 8 H -0.008027 0.614996 -0.005109 -0.000167 -0.050022 0.361584 9 H -0.000167 -0.005109 0.614993 -0.008029 0.005830 -0.047878 10 H 0.000013 -0.000167 -0.008029 0.600752 0.000277 0.005070 11 C 0.361434 -0.050022 0.005830 0.000277 4.934072 0.665120 12 C -0.035834 0.361584 -0.047878 0.005070 0.665120 4.826527 13 C 0.005069 -0.047882 0.361584 -0.035835 -0.032205 0.435987 14 C 0.000277 0.005831 -0.050023 0.361432 -0.039836 -0.032206 13 14 1 C -0.035412 0.371986 2 C -0.027377 -0.028001 3 H -0.007358 -0.041277 4 H 0.003136 -0.029609 5 H 0.003801 0.001463 6 H 0.000777 0.003793 7 H 0.005069 0.000277 8 H -0.047882 0.005831 9 H 0.361584 -0.050023 10 H -0.035835 0.361432 11 C -0.032205 -0.039836 12 C 0.435987 -0.032206 13 C 4.826543 0.665113 14 C 0.665113 4.934083 Mulliken charges: 1 1 C -0.298831 2 C -0.298835 3 H 0.149531 4 H 0.139560 5 H 0.149533 6 H 0.139560 7 H 0.125992 8 H 0.122718 9 H 0.122720 10 H 0.125988 11 C -0.123029 12 C -0.115938 13 C -0.115941 14 C -0.123026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009740 2 C -0.009743 11 C 0.002963 12 C 0.006780 13 C 0.006779 14 C 0.002961 Electronic spatial extent (au): = 508.2931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3780 Y= -0.0001 Z= -0.0001 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2373 YY= -34.5687 ZZ= -38.5581 XY= 0.0003 XZ= 0.0004 YZ= 0.3976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5507 YY= 1.2193 ZZ= -2.7700 XY= 0.0003 XZ= 0.0004 YZ= 0.3976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8066 YYY= -0.0001 ZZZ= -0.0001 XYY= 0.2147 XXY= 0.0010 XXZ= -0.0013 XZZ= 2.6635 YZZ= -0.0005 YYZ= 0.0009 XYZ= -0.6638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9270 YYYY= -295.5151 ZZZZ= -60.7932 XXXY= 0.0002 XXXZ= 0.0035 YYYX= 0.0043 YYYZ= 4.1172 ZZZX= 0.0003 ZZZY= -1.8274 XXYY= -102.1174 XXZZ= -65.2219 YYZZ= -67.0470 XXYZ= 2.9935 YYXZ= 0.0005 ZZXY= -0.0004 N-N= 2.185545045128D+02 E-N=-9.768984538394D+02 KE= 2.310703396335D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H8|KR411|29-Oct- 2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0 ,1|C,-1.6059603505,1.1502162732,0.6851920092|C,-2.9254229714,1.1833904 46,-0.1081824956|H,-1.8256275118,1.061712546,1.7631208505|H,-1.0724615 362,2.1002073943,0.5631275893|H,-2.7402509973,1.5956103094,-1.11505942 |H,-3.6336117482,1.8684615061,0.372579854|H,-4.6035481237,-0.282386145 3,-0.3965091431|H,-3.162224094,-2.2702322971,-0.4642867326|H,-0.661950 5109,-2.0145895669,-0.411628368|H,0.3443442683,0.0681035479,0.41450695 29|C,-3.5278637274,-0.1952852413,-0.2595634931|C,-2.738477646,-1.28122 79337,-0.3046339775|C,-1.2831772679,-1.1562823411,-0.1655385428|C,-0.7 317885231,-0.0145958276,0.2782920567||Version=EM64W-G09RevD.01|State=1 -A|HF=-233.4189363|RMSD=7.393e-009|RMSF=1.172e-005|Dipole=-0.0154338,0 .1444807,0.0316854|Quadrupole=0.8965396,0.9876566,-1.8841962,-0.10193, 0.3381727,0.7029381|PG=C01 [X(C6H8)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:50:18 2013.