Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3136. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 1 _ALIX.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 -1.10119 0.92262 0. C 0.29397 0.92262 0. C -1.10097 3.3388 -0.00168 C -1.79857 2.1306 -0.00068 H -1.65095 -0.0297 0.00045 H 0.84348 -0.02989 0.00132 H -1.65109 4.29108 -0.00263 H -2.89818 2.13078 -0.00086 C 0.29385 3.33888 -0.0012 H 0.60219 3.87472 0.87213 H 0.60288 3.87327 -0.87517 C 0.99151 2.13037 0. H 1.60852 2.13055 0.87418 H 1.61002 2.12952 -0.87312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,12) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,9) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,12) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(3,9,10) 106.7665 estimate D2E/DX2 ! ! A14 A(3,9,11) 106.7717 estimate D2E/DX2 ! ! A15 A(3,9,12) 119.994 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.794 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7888 estimate D2E/DX2 ! ! A19 A(2,12,9) 119.9942 estimate D2E/DX2 ! ! A20 A(2,12,13) 106.771 estimate D2E/DX2 ! ! A21 A(2,12,14) 106.7628 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7894 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7975 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 121.4291 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -121.5468 estimate D2E/DX2 ! ! D12 D(6,2,12,9) -179.9777 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -58.4918 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 58.5323 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D17 D(9,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(9,3,4,8) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -121.4751 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 121.4987 estimate D2E/DX2 ! ! D21 D(4,3,9,12) 0.0131 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 58.5123 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -58.5139 estimate D2E/DX2 ! ! D24 D(7,3,9,12) -179.9995 estimate D2E/DX2 ! ! D25 D(3,9,12,2) 0.0341 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -121.4428 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 121.507 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 121.5087 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0318 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0184 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -121.443 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.0801 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0298 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 -1.101190 0.922619 0.000000 2 6 0 0.293970 0.922619 0.000000 3 6 0 -1.100971 3.338801 -0.001678 4 6 0 -1.798572 2.130595 -0.000682 5 1 0 -1.650949 -0.029698 0.000450 6 1 0 0.843478 -0.029894 0.001315 7 1 0 -1.651093 4.291082 -0.002631 8 1 0 -2.898176 2.130778 -0.000862 9 6 0 0.293854 3.338879 -0.001199 10 1 0 0.602188 3.874716 0.872133 11 1 0 0.602881 3.873275 -0.875169 12 6 0 0.991508 2.130370 0.000000 13 1 0 1.608522 2.130552 0.874182 14 1 0 1.610023 2.129517 -0.873120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.790065 2.416260 1.394825 2.416236 3.889675 10 H 3.518094 3.093621 1.987839 3.093124 4.591395 11 H 3.517975 3.093173 1.987904 3.093322 4.591259 12 C 2.416205 1.394712 2.416356 2.790080 3.412986 13 H 3.092868 1.987798 3.093275 3.517624 4.006774 14 H 3.093480 1.987696 3.093747 3.518475 4.007402 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 H 4.007808 2.452723 4.006993 1.070000 0.000000 11 H 4.007597 2.452812 4.007257 1.070000 1.747303 12 C 2.165330 3.413506 3.889684 1.395427 1.988700 13 H 2.452491 4.007715 4.590864 1.988642 2.013658 14 H 2.452607 4.008116 4.591807 1.988744 2.665963 11 12 13 14 11 H 0.000000 12 C 1.988635 0.000000 13 H 2.666200 1.070000 0.000000 14 H 2.013711 1.070000 1.747303 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 1.267887 0.698321 -0.000027 2 6 0 0.059120 1.394994 -0.000375 3 6 0 0.061177 -1.394951 -0.000177 4 6 0 1.268897 -0.696507 0.000229 5 1 0 2.219738 1.248887 -0.000043 6 1 0 0.058664 2.494649 0.000201 7 1 0 0.062282 -2.494711 -0.000390 8 1 0 2.221503 -1.245753 0.000323 9 6 0 -1.147339 -0.698513 -0.000045 10 1 0 -1.681962 -1.008207 0.873549 11 1 0 -1.682018 -1.007788 -0.873753 12 6 0 -1.148317 0.696914 0.000216 13 1 0 -1.682902 1.005450 0.874244 14 1 0 -1.683860 1.005922 -0.873058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4398438 5.3366836 2.7852495 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 225.0748266203 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= 6.95D-04 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) = -233.361964542 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0064 ********************************************************************** 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 -- -10.17664 -10.17663 -10.17355 -10.17302 -10.16213 Alpha occ. eigenvalues -- -10.16160 -0.86179 -0.75557 -0.74458 -0.60710 Alpha occ. eigenvalues -- -0.59885 -0.50779 -0.49390 -0.45474 -0.43513 Alpha occ. eigenvalues -- -0.40264 -0.39310 -0.36950 -0.32766 -0.31584 Alpha occ. eigenvalues -- -0.30001 -0.17743 Alpha virt. eigenvalues -- -0.02742 0.08221 0.11111 0.12405 0.12519 Alpha virt. eigenvalues -- 0.14744 0.17924 0.18591 0.20509 0.24584 Alpha virt. eigenvalues -- 0.27438 0.27911 0.32634 0.32783 0.47111 Alpha virt. eigenvalues -- 0.48848 0.53258 0.53730 0.57344 0.59999 Alpha virt. eigenvalues -- 0.61781 0.62207 0.62630 0.64298 0.65428 Alpha virt. eigenvalues -- 0.66872 0.67791 0.71904 0.75196 0.82304 Alpha virt. eigenvalues -- 0.83997 0.85009 0.85181 0.86725 0.88678 Alpha virt. eigenvalues -- 0.92145 0.94389 0.95262 0.96309 0.96989 Alpha virt. eigenvalues -- 1.01112 1.05124 1.15874 1.18422 1.23994 Alpha virt. eigenvalues -- 1.25182 1.36084 1.46372 1.49532 1.50133 Alpha virt. eigenvalues -- 1.51320 1.66696 1.79838 1.86308 1.90790 Alpha virt. eigenvalues -- 1.90978 1.93928 2.00696 2.04516 2.06709 Alpha virt. eigenvalues -- 2.07314 2.21609 2.23458 2.24369 2.27947 Alpha virt. eigenvalues -- 2.28776 2.31157 2.42487 2.51691 2.53929 Alpha virt. eigenvalues -- 2.64497 2.66680 2.69417 2.73264 2.73445 Alpha virt. eigenvalues -- 2.76313 3.03215 3.33617 4.10754 4.16579 Alpha virt. eigenvalues -- 4.25019 4.36038 4.42151 4.72026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858122 0.660649 -0.031976 0.435014 0.361860 -0.035219 2 C 0.660649 4.923530 -0.036412 -0.031966 -0.047599 0.363152 3 C -0.031976 -0.036412 4.923557 0.660650 0.006294 0.000093 4 C 0.435014 -0.031966 0.660650 4.858099 -0.051902 0.005576 5 H 0.361860 -0.047599 0.006294 -0.051902 0.622107 -0.007086 6 H -0.035219 0.363152 0.000093 0.005576 -0.007086 0.606871 7 H 0.005574 0.000093 0.363139 -0.035214 -0.000145 0.000009 8 H -0.051900 0.006294 -0.047603 0.361858 -0.007144 -0.000145 9 C -0.042250 -0.034587 0.393188 -0.030859 -0.000172 0.006811 10 H 0.002478 0.003470 -0.042348 -0.002413 0.000029 -0.000272 11 H 0.002485 0.003449 -0.042314 -0.002413 0.000029 -0.000272 12 C -0.030858 0.393201 -0.034587 -0.042249 0.007717 -0.056687 13 H -0.002426 -0.042341 0.003461 0.002482 -0.000256 -0.002004 14 H -0.002402 -0.042339 0.003459 0.002480 -0.000256 -0.001998 7 8 9 10 11 12 1 C 0.005574 -0.051900 -0.042250 0.002478 0.002485 -0.030858 2 C 0.000093 0.006294 -0.034587 0.003470 0.003449 0.393201 3 C 0.363139 -0.047603 0.393188 -0.042348 -0.042314 -0.034587 4 C -0.035214 0.361858 -0.030859 -0.002413 -0.002413 -0.042249 5 H -0.000145 -0.007144 -0.000172 0.000029 0.000029 0.007717 6 H 0.000009 -0.000145 0.006811 -0.000272 -0.000272 -0.056687 7 H 0.606868 -0.007086 -0.056671 -0.002001 -0.001997 0.006807 8 H -0.007086 0.622112 0.007716 -0.000256 -0.000256 -0.000172 9 C -0.056671 0.007716 5.032862 0.374399 0.374310 0.355897 10 H -0.002001 -0.000256 0.374399 0.613114 -0.035671 -0.043240 11 H -0.001997 -0.000256 0.374310 -0.035671 0.613180 -0.043235 12 C 0.006807 -0.000172 0.355897 -0.043240 -0.043235 5.032867 13 H -0.000272 0.000029 -0.043252 -0.027368 0.007974 0.374371 14 H -0.000272 0.000029 -0.043223 0.007958 -0.027366 0.374338 13 14 1 C -0.002426 -0.002402 2 C -0.042341 -0.042339 3 C 0.003461 0.003459 4 C 0.002482 0.002480 5 H -0.000256 -0.000256 6 H -0.002004 -0.001998 7 H -0.000272 -0.000272 8 H 0.000029 0.000029 9 C -0.043252 -0.043223 10 H -0.027368 0.007958 11 H 0.007974 -0.027366 12 C 0.374371 0.374338 13 H 0.613145 -0.035673 14 H -0.035673 0.613164 Mulliken charges: 1 1 C -0.129152 2 C -0.118593 3 C -0.118601 4 C -0.129143 5 H 0.116524 6 H 0.121171 7 H 0.121165 8 H 0.116523 9 C -0.294170 10 H 0.152121 11 H 0.152096 12 C -0.294170 13 H 0.152129 14 H 0.152100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012628 2 C 0.002578 3 C 0.002564 4 C -0.012620 9 C 0.010047 12 C 0.010059 Electronic spatial extent (au): = 487.2404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7774 Y= -0.0003 Z= 0.0007 Tot= 0.7774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6298 YY= -34.9618 ZZ= -37.9537 XY= -0.0001 XZ= 0.0004 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2187 YY= 0.8866 ZZ= -2.1053 XY= -0.0001 XZ= 0.0004 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5040 YYY= 0.0003 ZZZ= 0.0026 XYY= -0.0638 XXY= 0.0031 XXZ= 0.0009 XZZ= -4.6070 YZZ= -0.0027 YYZ= 0.0016 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3161 YYYY= -284.9615 ZZZZ= -51.8311 XXXY= 0.0052 XXXZ= 0.0034 YYYX= -0.0125 YYYZ= 0.0087 ZZZX= -0.0012 ZZZY= 0.0026 XXYY= -101.5066 XXZZ= -60.1689 YYZZ= -63.3819 XXYZ= -0.0034 YYXZ= 0.0006 ZZXY= 0.0030 N-N= 2.250748266203D+02 E-N=-9.904429823779D+02 KE= 2.318771639135D+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 0.064017355 -0.054031325 0.000026160 2 6 -0.096308338 -0.077105342 0.000096167 3 6 -0.114835759 -0.044782085 0.000037913 4 6 -0.014788050 0.082462756 -0.000100462 5 1 0.004483231 0.006625380 -0.000001113 6 1 -0.004001130 0.007085485 -0.000046897 7 1 0.004170548 -0.007067327 0.000013657 8 1 0.007974293 0.000558836 -0.000000089 9 6 0.005691942 0.084828261 -0.000107548 10 1 0.007808116 0.025314630 0.010012862 11 1 0.007802147 0.025307302 -0.010057759 12 6 0.076333975 -0.037413865 0.000067012 13 1 0.025812796 -0.005904306 0.010066975 14 1 0.025838875 -0.005878400 -0.010006880 ------------------------------------------------------------------- Cartesian Forces: Max 0.114835759 RMS 0.038537367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134893009 RMS 0.025800765 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 --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04424 0.04674 0.06617 Eigenvalues --- 0.06826 0.10961 0.10965 0.11004 0.13218 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22187 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42169 0.42239 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-9.19159884D-02 EMin= 2.15138221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.05813136 RMS(Int)= 0.00082280 Iteration 2 RMS(Cart)= 0.00101416 RMS(Int)= 0.00029482 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00029482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03976 0.00000 -0.05367 -0.05389 2.58258 R2 2.63584 0.05749 0.00000 0.06630 0.06587 2.70172 R3 2.07796 -0.00798 0.00000 -0.01311 -0.01311 2.06485 R4 2.07805 -0.00814 0.00000 -0.01337 -0.01337 2.06468 R5 2.63562 0.08885 0.00000 0.11575 0.11595 2.75157 R6 2.63643 -0.03974 0.00000 -0.05365 -0.05386 2.58256 R7 2.07825 -0.00821 0.00000 -0.01349 -0.01349 2.06476 R8 2.63584 0.08874 0.00000 0.11565 0.11585 2.75169 R9 2.07795 -0.00797 0.00000 -0.01310 -0.01310 2.06485 R10 2.02201 0.02310 0.00000 0.03509 0.03509 2.05710 R11 2.02201 0.02311 0.00000 0.03510 0.03510 2.05711 R12 2.63697 0.13489 0.00000 0.17770 0.17812 2.81510 R13 2.02201 0.02311 0.00000 0.03511 0.03511 2.05711 R14 2.02201 0.02311 0.00000 0.03510 0.03510 2.05711 A1 2.09437 0.01628 0.00000 0.01741 0.01662 2.11099 A2 2.09435 -0.00873 0.00000 -0.01036 -0.00997 2.08438 A3 2.09447 -0.00755 0.00000 -0.00705 -0.00665 2.08782 A4 2.09406 -0.00618 0.00000 -0.01311 -0.01303 2.08103 A5 2.09455 0.01253 0.00000 0.02666 0.02649 2.12104 A6 2.09458 -0.00634 0.00000 -0.01355 -0.01346 2.08112 A7 2.09411 -0.00620 0.00000 -0.01312 -0.01304 2.08107 A8 2.09448 0.01255 0.00000 0.02669 0.02652 2.12100 A9 2.09459 -0.00635 0.00000 -0.01357 -0.01348 2.08111 A10 2.09440 0.01628 0.00000 0.01741 0.01662 2.11101 A11 2.09453 -0.00756 0.00000 -0.00707 -0.00668 2.08786 A12 2.09426 -0.00872 0.00000 -0.01033 -0.00994 2.08432 A13 1.86343 0.00582 0.00000 0.00480 0.00507 1.86850 A14 1.86352 0.00581 0.00000 0.00476 0.00504 1.86855 A15 2.09429 -0.02882 0.00000 -0.04409 -0.04313 2.05116 A16 1.91063 -0.01292 0.00000 -0.04212 -0.04259 1.86805 A17 1.86391 0.01473 0.00000 0.03616 0.03591 1.89982 A18 1.86382 0.01476 0.00000 0.03624 0.03599 1.89981 A19 2.09429 -0.02882 0.00000 -0.04407 -0.04312 2.05118 A20 1.86350 0.00580 0.00000 0.00474 0.00501 1.86852 A21 1.86336 0.00584 0.00000 0.00486 0.00513 1.86850 A22 1.86383 0.01475 0.00000 0.03622 0.03597 1.89980 A23 1.86397 0.01472 0.00000 0.03613 0.03588 1.89985 A24 1.91063 -0.01292 0.00000 -0.04212 -0.04259 1.86805 D1 3.14078 0.00003 0.00000 0.00012 0.00012 3.14090 D2 0.00056 0.00001 0.00000 -0.00002 -0.00002 0.00054 D3 -0.00091 0.00002 0.00000 0.00010 0.00010 -0.00081 D4 -3.14112 0.00000 0.00000 -0.00004 -0.00005 -3.14117 D5 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D7 -3.14124 0.00001 0.00000 0.00000 0.00000 -3.14124 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00006 D9 -0.00099 0.00001 0.00000 0.00006 0.00006 -0.00093 D10 2.11934 0.00461 0.00000 0.02202 0.02214 2.14148 D11 -2.12139 -0.00458 0.00000 -0.02188 -0.02200 -2.14340 D12 -3.14120 -0.00001 0.00000 -0.00008 -0.00008 -3.14129 D13 -1.02087 0.00458 0.00000 0.02188 0.02200 -0.99887 D14 1.02158 -0.00460 0.00000 -0.02203 -0.02215 0.99943 D15 3.14116 0.00000 0.00000 0.00004 0.00004 3.14119 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -0.00066 0.00001 0.00000 0.00008 0.00009 -0.00057 D18 3.14138 0.00001 0.00000 0.00005 0.00005 3.14143 D19 -2.12014 -0.00460 0.00000 -0.02201 -0.02213 -2.14227 D20 2.12055 0.00459 0.00000 0.02191 0.02204 2.14259 D21 0.00023 -0.00002 0.00000 -0.00008 -0.00008 0.00015 D22 1.02123 -0.00459 0.00000 -0.02196 -0.02208 0.99915 D23 -1.02126 0.00460 0.00000 0.02196 0.02208 -0.99918 D24 -3.14158 -0.00001 0.00000 -0.00004 -0.00004 3.14157 D25 0.00060 -0.00001 0.00000 -0.00001 -0.00001 0.00058 D26 -2.11958 -0.00019 0.00000 -0.00646 -0.00621 -2.12579 D27 2.12070 0.00020 0.00000 0.00652 0.00627 2.12697 D28 2.12073 0.00018 0.00000 0.00645 0.00621 2.12693 D29 0.00056 0.00000 0.00000 0.00001 0.00001 0.00056 D30 -2.04236 0.00040 0.00000 0.01299 0.01249 -2.02987 D31 -2.11958 -0.00020 0.00000 -0.00650 -0.00625 -2.12584 D32 2.04343 -0.00039 0.00000 -0.01295 -0.01245 2.03098 D33 0.00052 0.00001 0.00000 0.00003 0.00003 0.00055 Item Value Threshold Converged? Maximum Force 0.134893 0.000450 NO RMS Force 0.025801 0.000300 NO Maximum Displacement 0.191902 0.001800 NO RMS Displacement 0.057985 0.001200 NO Predicted change in Energy=-4.626906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099404 0.903526 0.000023 2 6 0 0.267049 0.880802 0.000078 3 6 0 -1.150599 3.336404 -0.001672 4 6 0 -1.814201 2.141699 -0.000722 5 1 0 -1.651985 -0.039122 0.000447 6 1 0 0.784719 -0.081354 0.001317 7 1 0 -1.724954 4.265888 -0.002604 8 1 0 -2.906848 2.134595 -0.000921 9 6 0 0.304173 3.399267 -0.001255 10 1 0 0.598592 3.976257 0.873607 11 1 0 0.599213 3.974825 -0.876860 12 6 0 1.048949 2.109123 0.000058 13 1 0 1.694644 2.076645 0.875857 14 1 0 1.696117 2.075654 -0.874613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366643 0.000000 3 C 2.433417 2.835438 0.000000 4 C 1.429687 2.433406 1.366634 0.000000 5 H 1.092672 2.128134 3.412560 2.186846 0.000000 6 H 2.126009 1.092579 3.927663 3.419994 2.437071 7 H 3.420057 3.927708 1.092623 2.126064 4.305629 8 H 2.186866 3.412568 2.128088 1.092670 2.509925 9 C 2.863346 2.518739 1.456129 2.463531 3.955891 10 H 3.617736 3.233391 2.057959 3.154620 4.685165 11 H 3.617610 3.233006 2.058003 3.154764 4.685011 12 C 2.463511 1.456070 2.518776 2.863335 3.451087 13 H 3.154362 2.057925 3.233026 3.617266 4.054965 14 H 3.154966 2.057909 3.233467 3.618063 4.055589 6 7 8 9 10 6 H 0.000000 7 H 5.019660 0.000000 8 H 4.305590 2.437065 0.000000 9 C 3.513638 2.206442 3.451094 0.000000 10 H 4.154485 2.500100 4.055198 1.088570 0.000000 11 H 4.154299 2.500158 4.055389 1.088577 1.750468 12 C 2.206357 3.513713 3.955879 1.489686 2.110000 13 H 2.499948 4.154290 4.684637 2.109991 2.193139 14 H 2.500117 4.154666 4.685520 2.110027 2.805910 11 12 13 14 11 H 0.000000 12 C 2.109998 0.000000 13 H 2.806256 1.088577 0.000000 14 H 2.193184 1.088576 1.750471 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 1.273150 0.715316 -0.000026 2 6 0 0.100843 1.417745 -0.000352 3 6 0 0.101916 -1.417692 -0.000137 4 6 0 1.273678 -0.714371 0.000220 5 1 0 2.222804 1.255770 -0.000062 6 1 0 0.133161 2.509846 0.000128 7 1 0 0.135025 -2.509813 -0.000316 8 1 0 2.223710 -1.254155 0.000308 9 6 0 -1.189659 -0.745273 -0.000070 10 1 0 -1.732906 -1.097367 0.875086 11 1 0 -1.732886 -1.097029 -0.875382 12 6 0 -1.190189 0.744412 0.000211 13 1 0 -1.733202 1.095772 0.875816 14 1 0 -1.734141 1.096155 -0.874654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1767601 5.1419844 2.6636305 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 220.5090380513 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= 8.69D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000005 0.000173 Ang= 0.02 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) = -233.405629156 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0088 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 0.032617386 -0.025620111 0.000009393 2 6 -0.048842357 -0.028105615 0.000077236 3 6 -0.048724977 -0.028212134 0.000036555 4 6 -0.005884446 0.041062878 -0.000066723 5 1 0.000923415 0.003385713 0.000001637 6 1 0.000347598 0.003802760 -0.000037207 7 1 0.003481118 -0.001627014 0.000008628 8 1 0.003391698 -0.000899621 0.000001004 9 6 0.004482919 0.030084962 -0.000048779 10 1 0.004522745 0.009432771 0.002556592 11 1 0.004518040 0.009428151 -0.002571669 12 6 0.028310540 -0.011136408 0.000009812 13 1 0.010422684 -0.000805327 0.002574922 14 1 0.010433638 -0.000791005 -0.002551401 ------------------------------------------------------------------- Cartesian Forces: Max 0.048842357 RMS 0.017011979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043916664 RMS 0.009945497 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= -4.37D-02 DEPred=-4.63D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2125D-01 Trust test= 9.44D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04513 0.04736 0.06561 Eigenvalues --- 0.06859 0.10753 0.10776 0.11045 0.13012 Eigenvalues --- 0.15971 0.16000 0.16000 0.16001 0.21905 Eigenvalues --- 0.22000 0.22057 0.33711 0.33721 0.33726 Eigenvalues --- 0.33728 0.37230 0.37230 0.37230 0.37444 Eigenvalues --- 0.42285 0.42356 0.44375 0.46460 0.46472 Eigenvalues --- 0.50826 RFO step: Lambda=-3.18944535D-03 EMin= 2.15147348D-02 Quartic linear search produced a step of 0.83440. Iteration 1 RMS(Cart)= 0.04796992 RMS(Int)= 0.00088046 Iteration 2 RMS(Cart)= 0.00093401 RMS(Int)= 0.00046625 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00046625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58258 -0.02130 -0.04497 -0.02344 -0.06881 2.51377 R2 2.70172 0.02452 0.05496 0.01075 0.06494 2.76666 R3 2.06485 -0.00339 -0.01094 -0.00263 -0.01357 2.05128 R4 2.06468 -0.00318 -0.01116 -0.00122 -0.01238 2.05229 R5 2.75157 0.03596 0.09675 0.00739 0.10447 2.85604 R6 2.58256 -0.02129 -0.04494 -0.02344 -0.06878 2.51378 R7 2.06476 -0.00321 -0.01126 -0.00125 -0.01251 2.05225 R8 2.75169 0.03592 0.09666 0.00741 0.10440 2.85609 R9 2.06485 -0.00339 -0.01093 -0.00263 -0.01356 2.05129 R10 2.05710 0.00828 0.02928 -0.00128 0.02800 2.08510 R11 2.05711 0.00828 0.02929 -0.00129 0.02800 2.08511 R12 2.81510 0.04392 0.14863 -0.03092 0.11848 2.93358 R13 2.05711 0.00828 0.02929 -0.00129 0.02800 2.08511 R14 2.05711 0.00828 0.02929 -0.00129 0.02800 2.08511 A1 2.11099 0.00459 0.01387 -0.00999 0.00244 2.11343 A2 2.08438 -0.00135 -0.00832 0.01764 0.01005 2.09442 A3 2.08782 -0.00324 -0.00555 -0.00766 -0.01249 2.07533 A4 2.08103 -0.00108 -0.01087 0.01574 0.00504 2.08607 A5 2.12104 0.00652 0.02210 0.01688 0.03866 2.15970 A6 2.08112 -0.00543 -0.01123 -0.03263 -0.04370 2.03742 A7 2.08107 -0.00109 -0.01088 0.01572 0.00500 2.08607 A8 2.12100 0.00653 0.02213 0.01688 0.03869 2.15969 A9 2.08111 -0.00544 -0.01125 -0.03260 -0.04369 2.03742 A10 2.11101 0.00458 0.01386 -0.01002 0.00241 2.11342 A11 2.08786 -0.00324 -0.00557 -0.00768 -0.01253 2.07532 A12 2.08432 -0.00134 -0.00829 0.01769 0.01012 2.09444 A13 1.86850 0.00382 0.00423 0.02602 0.03054 1.89904 A14 1.86855 0.00382 0.00420 0.02599 0.03049 1.89904 A15 2.05116 -0.01111 -0.03599 -0.00688 -0.04110 2.01006 A16 1.86805 -0.00556 -0.03553 -0.04469 -0.08051 1.78754 A17 1.89982 0.00454 0.02996 -0.00241 0.02748 1.92730 A18 1.89981 0.00455 0.03003 -0.00232 0.02763 1.92744 A19 2.05118 -0.01111 -0.03598 -0.00689 -0.04110 2.01007 A20 1.86852 0.00381 0.00418 0.02594 0.03042 1.89893 A21 1.86850 0.00383 0.00428 0.02612 0.03069 1.89919 A22 1.89980 0.00455 0.03002 -0.00236 0.02758 1.92738 A23 1.89985 0.00453 0.02994 -0.00240 0.02747 1.92732 A24 1.86805 -0.00556 -0.03554 -0.04470 -0.08052 1.78753 D1 3.14090 0.00002 0.00010 0.00088 0.00100 -3.14129 D2 0.00054 0.00000 -0.00002 -0.00034 -0.00037 0.00018 D3 -0.00081 0.00001 0.00008 0.00079 0.00088 0.00007 D4 -3.14117 0.00000 -0.00004 -0.00043 -0.00048 3.14154 D5 0.00023 0.00000 -0.00002 -0.00033 -0.00035 -0.00012 D6 3.14141 0.00000 0.00001 0.00010 0.00011 3.14152 D7 -3.14124 0.00000 0.00000 -0.00024 -0.00024 -3.14148 D8 -0.00006 0.00000 0.00003 0.00019 0.00022 0.00016 D9 -0.00093 0.00001 0.00005 0.00053 0.00057 -0.00036 D10 2.14148 0.00138 0.01848 0.01376 0.03231 2.17379 D11 -2.14340 -0.00136 -0.01836 -0.01280 -0.03124 -2.17464 D12 -3.14129 -0.00001 -0.00007 -0.00073 -0.00079 3.14111 D13 -0.99887 0.00136 0.01836 0.01251 0.03095 -0.96793 D14 0.99943 -0.00139 -0.01848 -0.01406 -0.03260 0.96683 D15 3.14119 0.00001 0.00003 0.00039 0.00042 -3.14157 D16 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00002 D17 -0.00057 0.00001 0.00007 0.00077 0.00085 0.00028 D18 3.14143 0.00001 0.00004 0.00035 0.00039 -3.14136 D19 -2.14227 -0.00138 -0.01846 -0.01378 -0.03231 -2.17458 D20 2.14259 0.00137 0.01839 0.01280 0.03126 2.17385 D21 0.00015 -0.00001 -0.00007 -0.00054 -0.00060 -0.00046 D22 0.99915 -0.00138 -0.01842 -0.01340 -0.03189 0.96726 D23 -0.99918 0.00138 0.01843 0.01318 0.03168 -0.96750 D24 3.14157 -0.00001 -0.00003 -0.00016 -0.00019 3.14138 D25 0.00058 0.00000 -0.00001 -0.00010 -0.00011 0.00047 D26 -2.12579 -0.00081 -0.00519 -0.02793 -0.03294 -2.15873 D27 2.12697 0.00082 0.00523 0.02794 0.03299 2.15996 D28 2.12693 0.00081 0.00518 0.02780 0.03280 2.15973 D29 0.00056 0.00000 0.00000 -0.00003 -0.00002 0.00054 D30 -2.02987 0.00163 0.01042 0.05584 0.06590 -1.96396 D31 -2.12584 -0.00082 -0.00522 -0.02804 -0.03308 -2.15892 D32 2.03098 -0.00163 -0.01039 -0.05587 -0.06591 1.96507 D33 0.00055 0.00000 0.00003 0.00000 0.00002 0.00058 Item Value Threshold Converged? Maximum Force 0.043917 0.000450 NO RMS Force 0.009945 0.000300 NO Maximum Displacement 0.158875 0.001800 NO RMS Displacement 0.047799 0.001200 NO Predicted change in Energy=-7.305868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106811 0.879427 0.000152 2 6 0 0.223179 0.854058 0.000556 3 6 0 -1.195659 3.311802 -0.001473 4 6 0 -1.838785 2.147363 -0.000964 5 1 0 -1.667413 -0.050097 0.000437 6 1 0 0.740221 -0.100992 0.001101 7 1 0 -1.764139 4.237131 -0.002277 8 1 0 -2.924082 2.126707 -0.001329 9 6 0 0.310352 3.439032 -0.001314 10 1 0 0.614756 4.060330 0.858217 11 1 0 0.615064 4.058816 -0.861835 12 6 0 1.086471 2.094587 0.000144 13 1 0 1.775550 2.048569 0.860685 14 1 0 1.776765 2.047478 -0.859360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330232 0.000000 3 C 2.433998 2.837889 0.000000 4 C 1.464052 2.433996 1.330237 0.000000 5 H 1.085491 2.095670 3.394838 2.204133 0.000000 6 H 2.091113 1.086026 3.923621 3.421459 2.408173 7 H 3.421442 3.923599 1.086004 2.091102 4.288320 8 H 2.204129 3.394833 2.095685 1.085493 2.513502 9 C 2.925737 2.586445 1.511376 2.507429 4.010684 10 H 3.717286 3.342020 2.139384 3.227615 4.779089 11 H 3.717041 3.341821 2.139386 3.227403 4.778743 12 C 2.507409 1.511353 2.586452 2.925732 3.490494 13 H 3.227292 2.139284 3.341730 3.716937 4.122914 14 H 3.227710 2.139471 3.342123 3.717395 4.123280 6 7 8 9 10 6 H 0.000000 7 H 5.009106 0.000000 8 H 4.288329 2.408186 0.000000 9 C 3.566030 2.222718 3.490525 0.000000 10 H 4.250528 2.535912 4.123238 1.103389 0.000000 11 H 4.250215 2.535990 4.122993 1.103394 1.720053 12 C 2.222713 3.566017 4.010682 1.552384 2.196122 13 H 2.536021 4.250166 4.778673 2.196187 2.322635 14 H 2.535890 4.250549 4.779169 2.196140 2.889967 11 12 13 14 11 H 0.000000 12 C 2.196231 0.000000 13 H 2.890484 1.103394 0.000000 14 H 2.322721 1.103391 1.720046 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 1.281730 0.732048 0.000009 2 6 0 0.142567 1.418942 -0.000043 3 6 0 0.142620 -1.418946 0.000098 4 6 0 1.281760 -0.732005 0.000013 5 1 0 2.231955 1.256797 -0.000165 6 1 0 0.172252 2.504563 -0.000330 7 1 0 0.172340 -2.504543 0.000122 8 1 0 2.232016 -1.256706 -0.000010 9 6 0 -1.225279 -0.776210 -0.000152 10 1 0 -1.799473 -1.161446 0.859709 11 1 0 -1.799087 -1.161296 -0.860344 12 6 0 -1.225291 0.776174 0.000120 13 1 0 -1.799014 1.161188 0.860401 14 1 0 -1.799625 1.161425 -0.859645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0594656 4.9540754 2.5792913 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 217.5908781533 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= 9.99D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000011 0.000175 Ang= 0.02 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) = -233.415266486 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0099 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 -0.008487308 0.000212910 -0.000022995 2 6 0.011350721 -0.000800681 -0.000018780 3 6 0.004996669 0.010213057 -0.000021325 4 6 -0.004057773 -0.007452823 0.000021031 5 1 -0.001455416 -0.000775453 0.000003617 6 1 0.002188403 -0.001143620 0.000011116 7 1 0.000096325 0.002479755 -0.000002323 8 1 -0.001397517 -0.000870915 0.000004299 9 6 0.001067798 0.007151938 0.000016238 10 1 -0.001826630 -0.003203075 0.000506701 11 1 -0.001827499 -0.003214407 -0.000506503 12 6 0.006738114 -0.002638013 0.000013014 13 1 -0.003689570 0.000030084 0.000504685 14 1 -0.003696318 0.000011243 -0.000508775 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350721 RMS 0.003718537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011388890 RMS 0.002308521 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= -9.64D-03 DEPred=-7.31D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7193D-01 Trust test= 1.32D+00 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04522 0.04709 0.06500 Eigenvalues --- 0.06757 0.10590 0.10626 0.10816 0.12882 Eigenvalues --- 0.15652 0.16000 0.16000 0.16001 0.21870 Eigenvalues --- 0.22000 0.22031 0.33697 0.33715 0.33726 Eigenvalues --- 0.33815 0.36914 0.37230 0.37230 0.37230 Eigenvalues --- 0.37786 0.42272 0.44213 0.46465 0.46697 Eigenvalues --- 0.49283 RFO step: Lambda=-7.75068690D-04 EMin= 2.15158398D-02 Quartic linear search produced a step of -0.12240. Iteration 1 RMS(Cart)= 0.01016504 RMS(Int)= 0.00005855 Iteration 2 RMS(Cart)= 0.00006138 RMS(Int)= 0.00002601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51377 0.01139 0.00842 0.01382 0.02226 2.53604 R2 2.76666 0.00283 -0.00795 0.01313 0.00522 2.77188 R3 2.05128 0.00142 0.00166 0.00215 0.00381 2.05509 R4 2.05229 0.00205 0.00152 0.00391 0.00543 2.05772 R5 2.85604 -0.00120 -0.01279 0.00987 -0.00294 2.85310 R6 2.51378 0.01138 0.00842 0.01381 0.02225 2.53603 R7 2.05225 0.00206 0.00153 0.00394 0.00547 2.05772 R8 2.85609 -0.00121 -0.01278 0.00984 -0.00296 2.85313 R9 2.05129 0.00141 0.00166 0.00215 0.00381 2.05509 R10 2.08510 -0.00191 -0.00343 -0.00123 -0.00466 2.08044 R11 2.08511 -0.00192 -0.00343 -0.00124 -0.00467 2.08044 R12 2.93358 0.00307 -0.01450 0.02001 0.00546 2.93904 R13 2.08511 -0.00191 -0.00343 -0.00123 -0.00466 2.08045 R14 2.08511 -0.00192 -0.00343 -0.00124 -0.00467 2.08044 A1 2.11343 0.00000 -0.00030 0.00242 0.00220 2.11563 A2 2.09442 0.00087 -0.00123 0.00462 0.00335 2.09777 A3 2.07533 -0.00087 0.00153 -0.00704 -0.00555 2.06978 A4 2.08607 0.00263 -0.00062 0.01223 0.01160 2.09767 A5 2.15970 -0.00243 -0.00473 -0.00425 -0.00896 2.15074 A6 2.03742 -0.00020 0.00535 -0.00798 -0.00265 2.03477 A7 2.08607 0.00263 -0.00061 0.01223 0.01160 2.09768 A8 2.15969 -0.00243 -0.00474 -0.00424 -0.00896 2.15073 A9 2.03742 -0.00020 0.00535 -0.00799 -0.00265 2.03477 A10 2.11342 0.00000 -0.00030 0.00242 0.00221 2.11563 A11 2.07532 -0.00087 0.00153 -0.00704 -0.00554 2.06978 A12 2.09444 0.00086 -0.00124 0.00462 0.00334 2.09778 A13 1.89904 -0.00120 -0.00374 -0.00498 -0.00873 1.89032 A14 1.89904 -0.00120 -0.00373 -0.00501 -0.00875 1.89029 A15 2.01006 0.00243 0.00503 0.00183 0.00676 2.01682 A16 1.78754 0.00224 0.00985 0.01687 0.02673 1.81427 A17 1.92730 -0.00115 -0.00336 -0.00350 -0.00687 1.92043 A18 1.92744 -0.00116 -0.00338 -0.00358 -0.00697 1.92047 A19 2.01007 0.00242 0.00503 0.00182 0.00675 2.01682 A20 1.89893 -0.00119 -0.00372 -0.00492 -0.00865 1.89028 A21 1.89919 -0.00121 -0.00376 -0.00508 -0.00884 1.89034 A22 1.92738 -0.00116 -0.00338 -0.00356 -0.00695 1.92044 A23 1.92732 -0.00115 -0.00336 -0.00350 -0.00687 1.92045 A24 1.78753 0.00224 0.00986 0.01687 0.02674 1.81426 D1 -3.14129 -0.00001 -0.00012 -0.00026 -0.00039 3.14151 D2 0.00018 0.00000 0.00004 -0.00010 -0.00006 0.00012 D3 0.00007 0.00000 -0.00011 0.00001 -0.00010 -0.00003 D4 3.14154 0.00000 0.00006 0.00017 0.00023 -3.14141 D5 -0.00012 0.00001 0.00004 0.00027 0.00032 0.00020 D6 3.14152 0.00000 -0.00001 0.00017 0.00016 -3.14150 D7 -3.14148 0.00000 0.00003 0.00000 0.00003 -3.14145 D8 0.00016 0.00000 -0.00003 -0.00010 -0.00012 0.00003 D9 -0.00036 0.00000 -0.00007 -0.00006 -0.00013 -0.00049 D10 2.17379 -0.00072 -0.00395 -0.00741 -0.01136 2.16243 D11 -2.17464 0.00071 0.00382 0.00733 0.01115 -2.16349 D12 3.14111 0.00000 0.00010 0.00010 0.00019 3.14130 D13 -0.96793 -0.00071 -0.00379 -0.00725 -0.01103 -0.97896 D14 0.96683 0.00071 0.00399 0.00749 0.01147 0.97830 D15 -3.14157 -0.00001 -0.00005 -0.00015 -0.00021 3.14141 D16 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D17 0.00028 -0.00001 -0.00010 -0.00027 -0.00037 -0.00009 D18 -3.14136 0.00000 -0.00005 -0.00017 -0.00021 -3.14158 D19 -2.17458 0.00071 0.00395 0.00740 0.01135 -2.16323 D20 2.17385 -0.00071 -0.00383 -0.00734 -0.01116 2.16268 D21 -0.00046 0.00000 0.00007 0.00009 0.00017 -0.00029 D22 0.96726 0.00071 0.00390 0.00729 0.01118 0.97845 D23 -0.96750 -0.00072 -0.00388 -0.00746 -0.01133 -0.97882 D24 3.14138 0.00000 0.00002 -0.00002 0.00000 3.14139 D25 0.00047 0.00000 0.00001 0.00007 0.00009 0.00055 D26 -2.15873 0.00070 0.00403 0.00818 0.01221 -2.14652 D27 2.15996 -0.00071 -0.00404 -0.00820 -0.01224 2.14772 D28 2.15973 -0.00070 -0.00401 -0.00806 -0.01207 2.14766 D29 0.00054 0.00000 0.00000 0.00005 0.00005 0.00059 D30 -1.96396 -0.00141 -0.00807 -0.01633 -0.02440 -1.98836 D31 -2.15892 0.00071 0.00405 0.00831 0.01236 -2.14656 D32 1.96507 0.00141 0.00807 0.01642 0.02448 1.98956 D33 0.00058 0.00000 0.00000 0.00004 0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.011389 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.040624 0.001800 NO RMS Displacement 0.010170 0.001200 NO Predicted change in Energy=-5.506719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107378 0.877502 0.000003 2 6 0 0.234331 0.848950 0.000418 3 6 0 -1.194504 3.324005 -0.001537 4 6 0 -1.840730 2.147832 -0.000883 5 1 0 -1.674186 -0.050615 0.000378 6 1 0 0.761719 -0.103709 0.001157 7 1 0 -1.755754 4.257116 -0.002360 8 1 0 -2.927910 2.121111 -0.001104 9 6 0 0.310769 3.440943 -0.001303 10 1 0 0.610160 4.050176 0.865432 11 1 0 0.610531 4.048546 -0.869056 12 6 0 1.088343 2.093999 0.000170 13 1 0 1.764388 2.049756 0.867954 14 1 0 1.765688 2.048598 -0.866529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342012 0.000000 3 C 2.448054 2.857879 0.000000 4 C 1.466815 2.448055 1.342010 0.000000 5 H 1.087508 2.109894 3.408542 2.204747 0.000000 6 H 2.110995 1.088898 3.946649 3.441248 2.436484 7 H 3.441248 3.946649 1.088898 2.110996 4.308504 8 H 2.204745 3.408542 2.109892 1.087508 2.507632 9 C 2.929569 2.593121 1.509809 2.510196 4.016345 10 H 3.710089 3.337266 2.129735 3.221223 4.773158 11 H 3.709716 3.336903 2.129719 3.221043 4.772731 12 C 2.510191 1.509797 2.593128 2.929569 3.497276 13 H 3.220956 2.129702 3.336880 3.709633 4.121655 14 H 3.221312 2.129744 3.337307 3.710181 4.122009 6 7 8 9 10 6 H 0.000000 7 H 5.035323 0.000000 8 H 4.308502 2.436487 0.000000 9 C 3.573223 2.221859 3.497284 0.000000 10 H 4.245551 2.528524 4.121906 1.100922 0.000000 11 H 4.245156 2.528629 4.121760 1.100924 1.734489 12 C 2.221848 3.573230 4.016345 1.555275 2.191795 13 H 2.528655 4.245149 4.772632 2.191807 2.309530 14 H 2.528489 4.245574 4.773267 2.191810 2.888122 11 12 13 14 11 H 0.000000 12 C 2.191828 0.000000 13 H 2.888555 1.100928 0.000000 14 H 2.309586 1.100920 1.734484 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 1.284736 0.733486 -0.000075 2 6 0 0.136985 1.428946 -0.000114 3 6 0 0.137166 -1.428933 0.000023 4 6 0 1.284827 -0.733329 0.000113 5 1 0 2.239610 1.253955 -0.000126 6 1 0 0.156468 2.517670 -0.000172 7 1 0 0.156781 -2.517654 -0.000004 8 1 0 2.239767 -1.253677 0.000227 9 6 0 -1.224977 -0.777711 -0.000154 10 1 0 -1.788792 -1.155052 0.866885 11 1 0 -1.788381 -1.154724 -0.867604 12 6 0 -1.225068 0.777564 0.000181 13 1 0 -1.788416 1.154479 0.867716 14 1 0 -1.789047 1.154862 -0.866767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0146599 4.9496356 2.5677136 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 217.0769658639 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000022 Ang= 0.00 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) = -233.415836191 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.002586201 0.000097127 0.000006974 2 6 -0.002624003 -0.000614045 0.000004116 3 6 -0.001836817 -0.001963248 0.000003891 4 6 0.001375756 0.002188897 -0.000007738 5 1 -0.000227061 0.000181632 -0.000002854 6 1 0.000060348 0.000226304 -0.000003100 7 1 0.000226195 -0.000060937 0.000004127 8 1 0.000043663 -0.000287368 -0.000000530 9 6 -0.000026530 0.003771487 -0.000006020 10 1 -0.000361841 -0.001008762 -0.000067098 11 1 -0.000361698 -0.001010208 0.000064581 12 6 0.003257358 -0.001902922 0.000005488 13 1 -0.001056622 0.000190011 -0.000066658 14 1 -0.001054946 0.000192033 0.000064819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771487 RMS 0.001207392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289189 RMS 0.000523260 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.70D-04 DEPred=-5.51D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-02 DXNew= 1.4270D+00 2.4375D-01 Trust test= 1.03D+00 RLast= 8.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04547 0.04741 0.05633 Eigenvalues --- 0.06525 0.10592 0.10618 0.10805 0.12882 Eigenvalues --- 0.15273 0.16000 0.16000 0.16003 0.21476 Eigenvalues --- 0.21924 0.22000 0.33699 0.33715 0.33726 Eigenvalues --- 0.33762 0.36695 0.37139 0.37230 0.37230 Eigenvalues --- 0.37230 0.42333 0.44684 0.46464 0.46541 Eigenvalues --- 0.60112 RFO step: Lambda=-7.51709803D-05 EMin= 2.15156240D-02 Quartic linear search produced a step of 0.01622. Iteration 1 RMS(Cart)= 0.00237056 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 -0.00229 0.00036 -0.00425 -0.00389 2.53214 R2 2.77188 0.00012 0.00008 0.00070 0.00078 2.77266 R3 2.05509 -0.00004 0.00006 0.00006 0.00012 2.05521 R4 2.05772 -0.00017 0.00009 -0.00022 -0.00013 2.05758 R5 2.85310 0.00015 -0.00005 0.00119 0.00114 2.85424 R6 2.53603 -0.00229 0.00036 -0.00425 -0.00389 2.53214 R7 2.05772 -0.00017 0.00009 -0.00022 -0.00013 2.05759 R8 2.85313 0.00015 -0.00005 0.00117 0.00113 2.85425 R9 2.05509 -0.00004 0.00006 0.00006 0.00012 2.05521 R10 2.08044 -0.00071 -0.00008 -0.00207 -0.00215 2.07829 R11 2.08044 -0.00071 -0.00008 -0.00207 -0.00214 2.07830 R12 2.93904 0.00176 0.00009 0.00584 0.00593 2.94497 R13 2.08045 -0.00071 -0.00008 -0.00207 -0.00215 2.07830 R14 2.08044 -0.00071 -0.00008 -0.00207 -0.00215 2.07829 A1 2.11563 0.00057 0.00004 0.00178 0.00182 2.11744 A2 2.09777 0.00001 0.00005 0.00141 0.00146 2.09924 A3 2.06978 -0.00058 -0.00009 -0.00319 -0.00328 2.06650 A4 2.09767 0.00029 0.00019 0.00234 0.00253 2.10020 A5 2.15074 -0.00025 -0.00015 -0.00123 -0.00137 2.14937 A6 2.03477 -0.00004 -0.00004 -0.00112 -0.00116 2.03361 A7 2.09768 0.00029 0.00019 0.00234 0.00253 2.10021 A8 2.15073 -0.00025 -0.00015 -0.00122 -0.00137 2.14936 A9 2.03477 -0.00004 -0.00004 -0.00112 -0.00116 2.03361 A10 2.11563 0.00057 0.00004 0.00178 0.00181 2.11745 A11 2.06978 -0.00058 -0.00009 -0.00318 -0.00328 2.06650 A12 2.09778 0.00001 0.00005 0.00141 0.00146 2.09924 A13 1.89032 0.00013 -0.00014 -0.00085 -0.00100 1.88931 A14 1.89029 0.00013 -0.00014 -0.00085 -0.00100 1.88930 A15 2.01682 -0.00032 0.00011 -0.00055 -0.00044 2.01637 A16 1.81427 0.00046 0.00043 0.00885 0.00929 1.82356 A17 1.92043 -0.00015 -0.00011 -0.00276 -0.00287 1.91755 A18 1.92047 -0.00015 -0.00011 -0.00276 -0.00287 1.91760 A19 2.01682 -0.00032 0.00011 -0.00055 -0.00045 2.01638 A20 1.89028 0.00012 -0.00014 -0.00085 -0.00100 1.88928 A21 1.89034 0.00013 -0.00014 -0.00086 -0.00101 1.88933 A22 1.92044 -0.00015 -0.00011 -0.00275 -0.00286 1.91757 A23 1.92045 -0.00015 -0.00011 -0.00276 -0.00288 1.91757 A24 1.81426 0.00046 0.00043 0.00886 0.00929 1.82356 D1 3.14151 0.00000 -0.00001 0.00006 0.00005 3.14156 D2 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D3 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D4 -3.14141 0.00000 0.00000 -0.00009 -0.00008 -3.14150 D5 0.00020 0.00000 0.00001 -0.00003 -0.00003 0.00017 D6 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D7 -3.14145 0.00000 0.00000 0.00004 0.00004 -3.14141 D8 0.00003 0.00000 0.00000 0.00007 0.00007 0.00010 D9 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00049 D10 2.16243 -0.00033 -0.00018 -0.00470 -0.00489 2.15754 D11 -2.16349 0.00033 0.00018 0.00475 0.00493 -2.15856 D12 3.14130 0.00000 0.00000 -0.00006 -0.00006 3.14124 D13 -0.97896 -0.00033 -0.00018 -0.00477 -0.00495 -0.98391 D14 0.97830 0.00033 0.00019 0.00468 0.00487 0.98317 D15 3.14141 0.00000 0.00000 0.00008 0.00007 3.14148 D16 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D17 -0.00009 0.00000 -0.00001 0.00009 0.00008 -0.00001 D18 -3.14158 0.00000 0.00000 0.00006 0.00005 -3.14153 D19 -2.16323 0.00033 0.00018 0.00464 0.00483 -2.15840 D20 2.16268 -0.00033 -0.00018 -0.00481 -0.00499 2.15769 D21 -0.00029 0.00000 0.00000 -0.00009 -0.00008 -0.00038 D22 0.97845 0.00033 0.00018 0.00465 0.00483 0.98328 D23 -0.97882 -0.00033 -0.00018 -0.00480 -0.00498 -0.98381 D24 3.14139 0.00000 0.00000 -0.00008 -0.00008 3.14131 D25 0.00055 0.00000 0.00000 0.00004 0.00004 0.00059 D26 -2.14652 0.00020 0.00020 0.00381 0.00400 -2.14251 D27 2.14772 -0.00019 -0.00020 -0.00376 -0.00395 2.14377 D28 2.14766 -0.00019 -0.00020 -0.00374 -0.00394 2.14372 D29 0.00059 0.00000 0.00000 0.00003 0.00003 0.00062 D30 -1.98836 -0.00039 -0.00040 -0.00754 -0.00793 -1.99629 D31 -2.14656 0.00019 0.00020 0.00381 0.00401 -2.14255 D32 1.98956 0.00039 0.00040 0.00758 0.00797 1.99753 D33 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.006133 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-3.764594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104739 0.878784 0.000013 2 6 0 0.234857 0.847844 0.000450 3 6 0 -1.195195 3.325013 -0.001512 4 6 0 -1.838299 2.149474 -0.000893 5 1 0 -1.674619 -0.047525 0.000319 6 1 0 0.762892 -0.104376 0.001157 7 1 0 -1.755741 4.258466 -0.002283 8 1 0 -2.925449 2.119191 -0.001129 9 6 0 0.310621 3.442670 -0.001319 10 1 0 0.608724 4.047303 0.867633 11 1 0 0.609062 4.045608 -0.871339 12 6 0 1.089765 2.093011 0.000190 13 1 0 1.761146 2.049967 0.870210 14 1 0 1.762443 2.048778 -0.868759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339953 0.000000 3 C 2.447901 2.860318 0.000000 4 C 1.467230 2.447901 1.339953 0.000000 5 H 1.087572 2.108977 3.406445 2.203088 0.000000 6 H 2.110604 1.088827 3.949028 3.441807 2.438174 7 H 3.441810 3.949029 1.088828 2.110607 4.306756 8 H 2.203088 3.406444 2.108977 1.087572 2.501847 9 C 2.928609 2.595932 1.510405 2.508029 4.015301 10 H 3.705163 3.335914 2.128671 3.216211 4.767967 11 H 3.704746 3.335527 2.128661 3.215987 4.767465 12 C 2.508026 1.510401 2.595934 2.928608 3.496243 13 H 3.215930 2.128647 3.335505 3.704689 4.118332 14 H 3.216268 2.128682 3.335943 3.705222 4.118638 6 7 8 9 10 6 H 0.000000 7 H 5.037650 0.000000 8 H 4.306752 2.438178 0.000000 9 C 3.575764 2.221571 3.496247 0.000000 10 H 4.243935 2.528249 4.118585 1.099784 0.000000 11 H 4.243499 2.528411 4.118387 1.099789 1.738973 12 C 2.221566 3.575766 4.015299 1.558411 2.191601 13 H 2.528429 4.243490 4.767409 2.191622 2.305956 14 H 2.528226 4.243951 4.768025 2.191615 2.887945 11 12 13 14 11 H 0.000000 12 C 2.191637 0.000000 13 H 2.888403 1.099791 0.000000 14 H 2.305998 1.099784 1.738970 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 1.282658 0.733628 -0.000071 2 6 0 0.137967 1.430160 -0.000093 3 6 0 0.137996 -1.430159 0.000046 4 6 0 1.282673 -0.733602 0.000101 5 1 0 2.239316 1.250946 -0.000189 6 1 0 0.156727 2.518825 -0.000186 7 1 0 0.156775 -2.518825 0.000073 8 1 0 2.239341 -1.250901 0.000200 9 6 0 -1.224941 -0.779217 -0.000176 10 1 0 -1.785363 -1.153185 0.869077 11 1 0 -1.784888 -1.152825 -0.869896 12 6 0 -1.224954 0.779194 0.000188 13 1 0 -1.784844 1.152771 0.869960 14 1 0 -1.785454 1.153172 -0.869010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0074130 4.9577068 2.5683892 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 217.1112504654 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000026 Ang= 0.00 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) = -233.415881104 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000280153 -0.000051146 -0.000000286 2 6 -0.000516398 -0.000079148 0.000001243 3 6 -0.000324813 -0.000407109 0.000001534 4 6 0.000095439 0.000268436 -0.000003197 5 1 -0.000094873 0.000081255 -0.000000204 6 1 -0.000044142 0.000095185 -0.000001404 7 1 0.000060597 -0.000086657 0.000001902 8 1 0.000022884 -0.000122716 0.000000873 9 6 -0.000233362 0.001371368 -0.000001700 10 1 0.000012270 -0.000201926 -0.000089972 11 1 0.000010449 -0.000204406 0.000087340 12 6 0.001073148 -0.000885744 0.000003301 13 1 -0.000171456 0.000110692 -0.000088345 14 1 -0.000169895 0.000111917 0.000088916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371368 RMS 0.000339062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837470 RMS 0.000142502 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.49D-05 DEPred=-3.76D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.4270D+00 8.1122D-02 Trust test= 1.19D+00 RLast= 2.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04565 0.04761 0.05263 Eigenvalues --- 0.06541 0.10434 0.10568 0.10595 0.12865 Eigenvalues --- 0.14760 0.16000 0.16000 0.16008 0.21941 Eigenvalues --- 0.22000 0.22478 0.33523 0.33713 0.33726 Eigenvalues --- 0.33732 0.34153 0.37230 0.37230 0.37230 Eigenvalues --- 0.37531 0.42345 0.44738 0.46181 0.46465 Eigenvalues --- 0.60212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.97530965D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23724 -0.23724 Iteration 1 RMS(Cart)= 0.00066155 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53214 -0.00025 -0.00092 0.00030 -0.00063 2.53152 R2 2.77266 -0.00012 0.00019 -0.00025 -0.00006 2.77260 R3 2.05521 -0.00002 0.00003 -0.00004 -0.00001 2.05520 R4 2.05758 -0.00010 -0.00003 -0.00026 -0.00029 2.05730 R5 2.85424 0.00023 0.00027 0.00076 0.00103 2.85527 R6 2.53214 -0.00025 -0.00092 0.00030 -0.00063 2.53152 R7 2.05759 -0.00011 -0.00003 -0.00026 -0.00029 2.05729 R8 2.85425 0.00023 0.00027 0.00075 0.00102 2.85527 R9 2.05521 -0.00002 0.00003 -0.00004 -0.00001 2.05520 R10 2.07829 -0.00018 -0.00051 -0.00023 -0.00074 2.07755 R11 2.07830 -0.00018 -0.00051 -0.00023 -0.00074 2.07756 R12 2.94497 0.00084 0.00141 0.00182 0.00323 2.94820 R13 2.07830 -0.00018 -0.00051 -0.00023 -0.00074 2.07756 R14 2.07829 -0.00018 -0.00051 -0.00023 -0.00074 2.07755 A1 2.11744 0.00008 0.00043 -0.00023 0.00020 2.11765 A2 2.09924 0.00009 0.00035 0.00083 0.00118 2.10042 A3 2.06650 -0.00017 -0.00078 -0.00060 -0.00138 2.06512 A4 2.10020 -0.00005 0.00060 -0.00043 0.00017 2.10038 A5 2.14937 0.00012 -0.00033 0.00089 0.00057 2.14993 A6 2.03361 -0.00007 -0.00028 -0.00047 -0.00074 2.03287 A7 2.10021 -0.00006 0.00060 -0.00043 0.00017 2.10038 A8 2.14936 0.00013 -0.00032 0.00089 0.00057 2.14993 A9 2.03361 -0.00007 -0.00028 -0.00047 -0.00074 2.03287 A10 2.11745 0.00008 0.00043 -0.00023 0.00020 2.11765 A11 2.06650 -0.00017 -0.00078 -0.00060 -0.00138 2.06512 A12 2.09924 0.00009 0.00035 0.00083 0.00118 2.10042 A13 1.88931 0.00013 -0.00024 0.00092 0.00068 1.89000 A14 1.88930 0.00013 -0.00024 0.00092 0.00068 1.88997 A15 2.01637 -0.00021 -0.00011 -0.00066 -0.00077 2.01561 A16 1.82356 0.00004 0.00220 -0.00020 0.00200 1.82556 A17 1.91755 -0.00003 -0.00068 -0.00045 -0.00113 1.91642 A18 1.91760 -0.00003 -0.00068 -0.00045 -0.00113 1.91646 A19 2.01638 -0.00021 -0.00011 -0.00066 -0.00077 2.01561 A20 1.88928 0.00013 -0.00024 0.00092 0.00068 1.88996 A21 1.88933 0.00013 -0.00024 0.00091 0.00067 1.89001 A22 1.91757 -0.00003 -0.00068 -0.00045 -0.00112 1.91645 A23 1.91757 -0.00003 -0.00068 -0.00046 -0.00114 1.91643 A24 1.82356 0.00004 0.00220 -0.00020 0.00200 1.82556 D1 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D2 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D3 -0.00005 0.00000 0.00000 0.00003 0.00002 -0.00002 D4 -3.14150 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D5 0.00017 0.00000 -0.00001 0.00003 0.00002 0.00019 D6 -3.14150 0.00000 0.00000 0.00005 0.00005 -3.14145 D7 -3.14141 0.00000 0.00001 -0.00001 0.00000 -3.14141 D8 0.00010 0.00000 0.00002 0.00002 0.00003 0.00013 D9 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D10 2.15754 -0.00009 -0.00116 -0.00034 -0.00150 2.15604 D11 -2.15856 0.00009 0.00117 0.00034 0.00151 -2.15705 D12 3.14124 0.00000 -0.00001 -0.00003 -0.00004 3.14120 D13 -0.98391 -0.00009 -0.00117 -0.00036 -0.00153 -0.98545 D14 0.98317 0.00008 0.00115 0.00032 0.00147 0.98464 D15 3.14148 0.00000 0.00002 0.00001 0.00002 3.14151 D16 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 D17 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D18 -3.14153 0.00000 0.00001 -0.00001 0.00000 -3.14153 D19 -2.15840 0.00008 0.00115 0.00029 0.00143 -2.15697 D20 2.15769 -0.00009 -0.00118 -0.00039 -0.00157 2.15612 D21 -0.00038 0.00000 -0.00002 -0.00005 -0.00007 -0.00044 D22 0.98328 0.00008 0.00115 0.00029 0.00144 0.98472 D23 -0.98381 -0.00009 -0.00118 -0.00039 -0.00157 -0.98538 D24 3.14131 0.00000 -0.00002 -0.00004 -0.00006 3.14125 D25 0.00059 0.00000 0.00001 0.00005 0.00006 0.00065 D26 -2.14251 0.00001 0.00095 -0.00034 0.00061 -2.14190 D27 2.14377 -0.00001 -0.00094 0.00041 -0.00053 2.14324 D28 2.14372 -0.00001 -0.00093 0.00043 -0.00051 2.14322 D29 0.00062 0.00000 0.00001 0.00004 0.00005 0.00067 D30 -1.99629 -0.00001 -0.00188 0.00079 -0.00109 -1.99738 D31 -2.14255 0.00001 0.00095 -0.00032 0.00063 -2.14192 D32 1.99753 0.00001 0.00189 -0.00071 0.00118 1.99872 D33 0.00063 0.00000 0.00000 0.00004 0.00004 0.00067 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-3.514579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104647 0.878856 -0.000009 2 6 0 0.234611 0.847655 0.000457 3 6 0 -1.195480 3.324894 -0.001496 4 6 0 -1.838190 2.149518 -0.000897 5 1 0 -1.675803 -0.046660 0.000277 6 1 0 0.762547 -0.104445 0.001146 7 1 0 -1.755973 4.258199 -0.002230 8 1 0 -2.925291 2.117736 -0.001108 9 6 0 0.310784 3.443751 -0.001334 10 1 0 0.609154 4.047057 0.867951 11 1 0 0.609458 4.045292 -0.871746 12 6 0 1.090784 2.092614 0.000213 13 1 0 1.761093 2.050473 0.870606 14 1 0 1.762420 2.049270 -0.869090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339622 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339621 0.000000 5 H 1.087566 2.109379 3.405597 2.202173 0.000000 6 H 2.110283 1.088674 3.948955 3.441538 2.439034 7 H 3.441538 3.948954 1.088674 2.110283 4.305606 8 H 2.202173 3.405597 2.109379 1.087566 2.499166 9 C 2.929527 2.597214 1.510946 2.508611 4.016154 10 H 3.705127 3.336016 2.129357 3.216371 4.767851 11 H 3.704645 3.335585 2.129345 3.216103 4.767275 12 C 2.508610 1.510945 2.597214 2.929527 3.497213 13 H 3.216073 2.129338 3.335572 3.704615 4.119186 14 H 3.216402 2.129363 3.336032 3.705159 4.119477 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305606 2.439035 0.000000 9 C 3.576841 2.221443 3.497213 0.000000 10 H 4.243801 2.528957 4.119448 1.099391 0.000000 11 H 4.243311 2.529160 4.119216 1.099397 1.739698 12 C 2.221443 3.576841 4.016154 1.560120 2.191982 13 H 2.529175 4.243307 4.767243 2.192008 2.305063 14 H 2.528941 4.243807 4.767884 2.191991 2.887644 11 12 13 14 11 H 0.000000 12 C 2.192017 0.000000 13 H 2.888141 1.099398 0.000000 14 H 2.305089 1.099390 1.739697 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 1.282656 0.733608 -0.000086 2 6 0 0.138389 1.430200 -0.000083 3 6 0 0.138412 -1.430198 0.000059 4 6 0 1.282667 -0.733589 0.000101 5 1 0 2.240023 1.249600 -0.000217 6 1 0 0.157177 2.518712 -0.000192 7 1 0 0.157216 -2.518709 0.000122 8 1 0 2.240042 -1.249566 0.000229 9 6 0 -1.225513 -0.780069 -0.000199 10 1 0 -1.785507 -1.152754 0.869383 11 1 0 -1.784960 -1.152348 -0.870315 12 6 0 -1.225525 0.780051 0.000205 13 1 0 -1.784942 1.152309 0.870350 14 1 0 -1.785561 1.152740 -0.869347 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061936 4.9554248 2.5675224 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 217.0843785798 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= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\reactant 1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= 0.00 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) = -233.415884837 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 -0.000067813 0.000057246 0.000000330 2 6 0.000063693 0.000078437 -0.000000888 3 6 0.000100494 0.000016278 0.000001264 4 6 0.000015522 -0.000087606 -0.000001248 5 1 0.000028853 -0.000005921 -0.000000398 6 1 -0.000016585 -0.000032721 -0.000000462 7 1 -0.000036708 0.000002052 0.000001330 8 1 0.000009324 0.000027917 0.000000275 9 6 -0.000237670 0.000204992 -0.000000318 10 1 0.000018272 0.000018681 -0.000011252 11 1 0.000016297 0.000016027 0.000008268 12 6 0.000059247 -0.000307956 0.000001177 13 1 0.000022352 0.000005758 -0.000008787 14 1 0.000024722 0.000006815 0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307956 RMS 0.000075662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275362 RMS 0.000037733 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.73D-06 DEPred=-3.51D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 1.4270D+00 2.3694D-02 Trust test= 1.06D+00 RLast= 7.90D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04572 0.04768 0.05462 Eigenvalues --- 0.06547 0.10157 0.10556 0.10584 0.12858 Eigenvalues --- 0.15334 0.15989 0.16000 0.16000 0.21944 Eigenvalues --- 0.22000 0.22236 0.30646 0.33714 0.33726 Eigenvalues --- 0.33739 0.33988 0.37230 0.37230 0.37230 Eigenvalues --- 0.37342 0.42347 0.43766 0.46341 0.46465 Eigenvalues --- 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.67637850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09170 -0.10299 0.01129 Iteration 1 RMS(Cart)= 0.00014138 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53152 0.00002 -0.00001 0.00000 -0.00001 2.53150 R2 2.77260 -0.00005 -0.00001 -0.00009 -0.00010 2.77250 R3 2.05520 -0.00001 0.00000 -0.00003 -0.00003 2.05517 R4 2.05730 0.00002 -0.00003 0.00009 0.00006 2.05736 R5 2.85527 -0.00006 0.00008 -0.00018 -0.00010 2.85518 R6 2.53152 0.00002 -0.00001 0.00000 -0.00001 2.53150 R7 2.05729 0.00002 -0.00003 0.00009 0.00006 2.05736 R8 2.85527 -0.00007 0.00008 -0.00018 -0.00010 2.85518 R9 2.05520 -0.00001 0.00000 -0.00003 -0.00003 2.05517 R10 2.07755 0.00001 -0.00004 0.00002 -0.00003 2.07752 R11 2.07756 0.00001 -0.00004 0.00002 -0.00003 2.07753 R12 2.94820 0.00028 0.00023 0.00056 0.00078 2.94898 R13 2.07756 0.00001 -0.00004 0.00002 -0.00003 2.07753 R14 2.07755 0.00001 -0.00004 0.00002 -0.00003 2.07752 A1 2.11765 0.00002 0.00000 0.00008 0.00008 2.11772 A2 2.10042 -0.00004 0.00009 -0.00025 -0.00016 2.10026 A3 2.06512 0.00002 -0.00009 0.00017 0.00008 2.06520 A4 2.10038 -0.00003 -0.00001 -0.00015 -0.00016 2.10022 A5 2.14993 0.00000 0.00007 -0.00005 0.00002 2.14995 A6 2.03287 0.00003 -0.00005 0.00020 0.00015 2.03302 A7 2.10038 -0.00003 -0.00001 -0.00015 -0.00016 2.10022 A8 2.14993 0.00000 0.00007 -0.00005 0.00002 2.14995 A9 2.03287 0.00003 -0.00005 0.00020 0.00015 2.03302 A10 2.11765 0.00002 0.00000 0.00008 0.00008 2.11772 A11 2.06512 0.00002 -0.00009 0.00017 0.00008 2.06520 A12 2.10042 -0.00004 0.00009 -0.00025 -0.00016 2.10026 A13 1.89000 0.00002 0.00007 0.00008 0.00015 1.89015 A14 1.88997 0.00002 0.00007 0.00007 0.00015 1.89012 A15 2.01561 -0.00003 -0.00007 -0.00003 -0.00009 2.01551 A16 1.82556 -0.00002 0.00008 -0.00014 -0.00006 1.82550 A17 1.91642 0.00001 -0.00007 0.00001 -0.00007 1.91635 A18 1.91646 0.00001 -0.00007 0.00000 -0.00007 1.91639 A19 2.01561 -0.00003 -0.00007 -0.00003 -0.00009 2.01551 A20 1.88996 0.00002 0.00007 0.00008 0.00015 1.89011 A21 1.89001 0.00002 0.00007 0.00007 0.00015 1.89015 A22 1.91645 0.00001 -0.00007 0.00001 -0.00006 1.91639 A23 1.91643 0.00001 -0.00007 0.00000 -0.00007 1.91636 A24 1.82556 -0.00002 0.00008 -0.00014 -0.00006 1.82550 D1 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D2 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D3 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D4 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D5 0.00019 0.00000 0.00000 0.00002 0.00002 0.00022 D6 -3.14145 0.00000 0.00000 0.00002 0.00003 -3.14142 D7 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D8 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D9 -0.00050 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D10 2.15604 0.00000 -0.00008 0.00003 -0.00006 2.15599 D11 -2.15705 0.00000 0.00008 -0.00006 0.00002 -2.15704 D12 3.14120 0.00000 0.00000 -0.00002 -0.00003 3.14117 D13 -0.98545 0.00000 -0.00008 0.00003 -0.00006 -0.98550 D14 0.98464 0.00000 0.00008 -0.00006 0.00002 0.98466 D15 3.14151 0.00000 0.00000 0.00000 0.00001 3.14151 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D18 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D19 -2.15697 0.00000 0.00008 -0.00009 -0.00001 -2.15699 D20 2.15612 0.00000 -0.00009 0.00000 -0.00009 2.15603 D21 -0.00044 0.00000 -0.00001 -0.00004 -0.00005 -0.00049 D22 0.98472 0.00000 0.00008 -0.00008 -0.00001 0.98471 D23 -0.98538 0.00000 -0.00009 0.00001 -0.00008 -0.98546 D24 3.14125 0.00000 0.00000 -0.00004 -0.00004 3.14120 D25 0.00065 0.00000 0.00000 0.00005 0.00005 0.00070 D26 -2.14190 -0.00001 0.00001 -0.00004 -0.00003 -2.14193 D27 2.14324 0.00001 0.00000 0.00013 0.00012 2.14336 D28 2.14322 0.00001 0.00000 0.00013 0.00013 2.14335 D29 0.00067 0.00000 0.00000 0.00005 0.00005 0.00072 D30 -1.99738 0.00001 -0.00001 0.00021 0.00020 -1.99718 D31 -2.14192 -0.00001 0.00001 -0.00003 -0.00002 -2.14194 D32 1.99872 -0.00001 0.00002 -0.00012 -0.00010 1.99861 D33 0.00067 0.00000 0.00000 0.00004 0.00005 0.00072 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.439580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5109 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3396 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5109 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5601 -DE/DX = 0.0003 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3321 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.345 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3229 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.3428 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.1821 -DE/DX = 0.0 ! ! A6 A(6,2,12) 116.475 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.3429 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.1821 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.475 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.3321 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3229 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.345 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.2888 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.2875 -DE/DX = 0.0 ! ! A15 A(3,9,12) 115.4857 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.597 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8028 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8051 -DE/DX = 0.0 ! ! A19 A(2,12,9) 115.4857 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.287 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.2894 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8044 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.8035 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.5969 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9981 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 0.0044 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -179.995 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0111 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9917 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9895 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0076 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -0.0287 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 123.5321 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -123.5901 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 179.9774 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -56.4619 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 56.416 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9952 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0019 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 0.0009 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -179.9962 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -123.5854 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 123.5367 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -0.0254 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 56.4201 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -56.4578 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 179.9801 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 0.0371 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -122.7219 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 122.7985 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 122.7972 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0382 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4414 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -122.7231 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.5179 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104647 0.878856 -0.000009 2 6 0 0.234611 0.847655 0.000457 3 6 0 -1.195480 3.324894 -0.001496 4 6 0 -1.838190 2.149518 -0.000897 5 1 0 -1.675803 -0.046660 0.000277 6 1 0 0.762547 -0.104445 0.001146 7 1 0 -1.755973 4.258199 -0.002230 8 1 0 -2.925291 2.117736 -0.001108 9 6 0 0.310784 3.443751 -0.001334 10 1 0 0.609154 4.047057 0.867951 11 1 0 0.609458 4.045292 -0.871746 12 6 0 1.090784 2.092614 0.000213 13 1 0 1.761093 2.050473 0.870606 14 1 0 1.762420 2.049270 -0.869090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339622 0.000000 3 C 2.447724 2.860398 0.000000 4 C 1.467197 2.447724 1.339621 0.000000 5 H 1.087566 2.109379 3.405597 2.202173 0.000000 6 H 2.110283 1.088674 3.948955 3.441538 2.439034 7 H 3.441538 3.948954 1.088674 2.110283 4.305606 8 H 2.202173 3.405597 2.109379 1.087566 2.499166 9 C 2.929527 2.597214 1.510946 2.508611 4.016154 10 H 3.705127 3.336016 2.129357 3.216371 4.767851 11 H 3.704645 3.335585 2.129345 3.216103 4.767275 12 C 2.508610 1.510945 2.597214 2.929527 3.497213 13 H 3.216073 2.129338 3.335572 3.704615 4.119186 14 H 3.216402 2.129363 3.336032 3.705159 4.119477 6 7 8 9 10 6 H 0.000000 7 H 5.037421 0.000000 8 H 4.305606 2.439035 0.000000 9 C 3.576841 2.221443 3.497213 0.000000 10 H 4.243801 2.528957 4.119448 1.099391 0.000000 11 H 4.243311 2.529160 4.119216 1.099397 1.739698 12 C 2.221443 3.576841 4.016154 1.560120 2.191982 13 H 2.529175 4.243307 4.767243 2.192008 2.305063 14 H 2.528941 4.243807 4.767884 2.191991 2.887644 11 12 13 14 11 H 0.000000 12 C 2.192017 0.000000 13 H 2.888141 1.099398 0.000000 14 H 2.305089 1.099390 1.739697 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 1.282656 0.733608 -0.000086 2 6 0 0.138389 1.430200 -0.000083 3 6 0 0.138412 -1.430198 0.000059 4 6 0 1.282667 -0.733589 0.000101 5 1 0 2.240023 1.249600 -0.000217 6 1 0 0.157177 2.518712 -0.000192 7 1 0 0.157216 -2.518709 0.000122 8 1 0 2.240042 -1.249566 0.000229 9 6 0 -1.225513 -0.780069 -0.000199 10 1 0 -1.785507 -1.152754 0.869383 11 1 0 -1.784960 -1.152348 -0.870315 12 6 0 -1.225525 0.780051 0.000205 13 1 0 -1.784942 1.152309 0.870350 14 1 0 -1.785561 1.152740 -0.869347 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061936 4.9554248 2.5675224 ********************************************************************** 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 -- -10.18741 -10.18723 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82542 -0.73613 -0.73515 -0.61665 Alpha occ. eigenvalues -- -0.58309 -0.49760 -0.46820 -0.44960 -0.41836 Alpha occ. eigenvalues -- -0.40739 -0.38133 -0.36212 -0.32706 -0.31686 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01512 0.09141 0.10789 0.12717 0.13230 Alpha virt. eigenvalues -- 0.14660 0.16634 0.16931 0.19669 0.23046 Alpha virt. eigenvalues -- 0.23495 0.25179 0.27228 0.34406 0.45217 Alpha virt. eigenvalues -- 0.48771 0.51851 0.53579 0.54079 0.58499 Alpha virt. eigenvalues -- 0.59449 0.61456 0.63039 0.63667 0.64458 Alpha virt. eigenvalues -- 0.66692 0.68688 0.70966 0.71263 0.76885 Alpha virt. eigenvalues -- 0.84879 0.85092 0.86172 0.87787 0.88192 Alpha virt. eigenvalues -- 0.91194 0.92530 0.93492 0.93838 0.95112 Alpha virt. eigenvalues -- 0.97220 1.07067 1.12601 1.18342 1.21304 Alpha virt. eigenvalues -- 1.27396 1.34118 1.46807 1.47632 1.50812 Alpha virt. eigenvalues -- 1.51657 1.69098 1.70338 1.82010 1.84333 Alpha virt. eigenvalues -- 1.87779 1.89320 1.90651 2.00472 2.00660 Alpha virt. eigenvalues -- 2.01312 2.11768 2.14848 2.20284 2.21621 Alpha virt. eigenvalues -- 2.23171 2.33554 2.35166 2.44295 2.49112 Alpha virt. eigenvalues -- 2.54555 2.59222 2.63799 2.66348 2.69065 Alpha virt. eigenvalues -- 2.72071 2.98109 3.22048 4.07855 4.16281 Alpha virt. eigenvalues -- 4.17522 4.34686 4.40341 4.66777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827048 0.677119 -0.030214 0.418784 0.362078 -0.036256 2 C 0.677119 4.899030 -0.029668 -0.030214 -0.051075 0.359981 3 C -0.030214 -0.029668 4.899031 0.677119 0.006263 0.000067 4 C 0.418784 -0.030214 0.677119 4.827047 -0.049074 0.005726 5 H 0.362078 -0.051075 0.006263 -0.049074 0.619918 -0.008815 6 H -0.036256 0.359981 0.000067 0.005726 -0.008815 0.608639 7 H 0.005726 0.000067 0.359981 -0.036256 -0.000156 0.000008 8 H -0.049074 0.006263 -0.051075 0.362078 -0.005893 -0.000156 9 C -0.032065 -0.026138 0.371714 -0.023972 -0.000128 0.004242 10 H 0.001409 0.001562 -0.033740 -0.001528 0.000012 -0.000127 11 H 0.001411 0.001559 -0.033748 -0.001537 0.000012 -0.000127 12 C -0.023972 0.371714 -0.026138 -0.032065 0.006707 -0.054527 13 H -0.001538 -0.033750 0.001559 0.001411 -0.000179 -0.000514 14 H -0.001527 -0.033738 0.001562 0.001408 -0.000179 -0.000521 7 8 9 10 11 12 1 C 0.005726 -0.049074 -0.032065 0.001409 0.001411 -0.023972 2 C 0.000067 0.006263 -0.026138 0.001562 0.001559 0.371714 3 C 0.359981 -0.051075 0.371714 -0.033740 -0.033748 -0.026138 4 C -0.036256 0.362078 -0.023972 -0.001528 -0.001537 -0.032065 5 H -0.000156 -0.005893 -0.000128 0.000012 0.000012 0.006707 6 H 0.000008 -0.000156 0.004242 -0.000127 -0.000127 -0.054527 7 H 0.608639 -0.008815 -0.054527 -0.000521 -0.000514 0.004242 8 H -0.008815 0.619918 0.006707 -0.000179 -0.000179 -0.000128 9 C -0.054527 0.006707 5.051455 0.366633 0.366628 0.340488 10 H -0.000521 -0.000179 0.366633 0.597657 -0.042277 -0.030797 11 H -0.000514 -0.000179 0.366628 -0.042277 0.597661 -0.030798 12 C 0.004242 -0.000128 0.340488 -0.030797 -0.030798 5.051455 13 H -0.000127 0.000012 -0.030799 -0.011789 0.004597 0.366630 14 H -0.000127 0.000012 -0.030796 0.004592 -0.011789 0.366631 13 14 1 C -0.001538 -0.001527 2 C -0.033750 -0.033738 3 C 0.001559 0.001562 4 C 0.001411 0.001408 5 H -0.000179 -0.000179 6 H -0.000514 -0.000521 7 H -0.000127 -0.000127 8 H 0.000012 0.000012 9 C -0.030799 -0.030796 10 H -0.011789 0.004592 11 H 0.004597 -0.011789 12 C 0.366630 0.366631 13 H 0.597662 -0.042277 14 H -0.042277 0.597657 Mulliken charges: 1 1 C -0.118928 2 C -0.112713 3 C -0.112713 4 C -0.118927 5 H 0.120509 6 H 0.122378 7 H 0.122378 8 H 0.120509 9 C -0.309443 10 H 0.149093 11 H 0.149103 12 C -0.309443 13 H 0.149104 14 H 0.149092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001581 2 C 0.009665 3 C 0.009665 4 C 0.001582 9 C -0.011247 12 C -0.011247 Electronic spatial extent (au): = 519.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5484 Y= 0.0000 Z= 0.0000 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1315 YY= -34.4944 ZZ= -38.5449 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5921 YY= 1.2292 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0812 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1063 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7759 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6163 YYYY= -307.5339 ZZZZ= -53.1019 XXXY= 0.0000 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -0.0033 ZZZX= -0.0001 ZZZY= 0.0026 XXYY= -106.5857 XXZZ= -64.2187 YYZZ= -67.0367 XXYZ= -0.0032 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170843785798D+02 E-N=-9.739630025537D+02 KE= 2.310636769897D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H8|AAC211|24-Oct -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-1.1046471148,0.8788564791,-0.0000093097|C,0.2346112127,0.847654 898,0.0004565337|C,-1.1954800864,3.3248942011,-0.0014960469|C,-1.83819 01857,2.1495180691,-0.0008967328|H,-1.675802856,-0.0466596095,0.000276 7685|H,0.7625468314,-0.1044447892,0.0011455386|H,-1.7559727426,4.25819 87943,-0.0022302922|H,-2.9252913414,2.1177356135,-0.001107568|C,0.3107 840021,3.4437510429,-0.0013343153|H,0.6091541747,4.0470568597,0.867951 1999|H,0.6094579186,4.0452920185,-0.8717458648|C,1.0907843568,2.092613 8293,0.0002125462|H,1.7610933033,2.0504730966,0.870606426|H,1.76241977 73,2.0492696565,-0.8690897532||Version=EM64W-G09RevD.01|State=1-A|HF=- 233.4158848|RMSD=3.242e-009|RMSF=7.566e-005|Dipole=0.1868537,0.1078692 ,-0.000009|Quadrupole=1.1162321,0.9813192,-2.0975513,0.1168129,0.00090 42,-0.0018304|PG=C01 [X(C6H8)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:42:49 2013.