Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1436. 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\product 631G OPT_AL IX.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 0.23026 0.82237 0. C -0.46712 2.03034 -0.00068 H -0.3195 -0.12995 0.00045 H -1.56672 2.03053 -0.00086 C 0.23048 3.23855 -0.00168 H -0.07777 3.77285 -0.87598 H -0.07884 3.77436 0.87132 C 1.62531 3.23863 -0.0012 H 1.93356 3.77451 0.87213 H 1.93442 3.77298 -0.87517 C 2.32296 2.03012 0. H 2.93998 2.03034 0.87418 H 2.94148 2.02923 -0.87312 C 1.62542 0.82237 0. H 1.9345 0.28748 0.87365 H 1.93432 0.28738 -0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,14) 1.3952 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,5) 1.3951 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3948 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.3954 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.3947 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0043 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9985 estimate D2E/DX2 ! ! A3 A(3,1,14) 119.9972 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.008 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.992 estimate D2E/DX2 ! ! A7 A(2,5,6) 106.7964 estimate D2E/DX2 ! ! A8 A(2,5,7) 106.77 estimate D2E/DX2 ! ! A9 A(2,5,8) 120.0047 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 106.7584 estimate D2E/DX2 ! ! A12 A(7,5,8) 106.7848 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.7618 estimate D2E/DX2 ! ! A14 A(5,8,10) 106.7763 estimate D2E/DX2 ! ! A15 A(5,8,11) 119.994 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 106.7986 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.7841 estimate D2E/DX2 ! ! A19 A(8,11,12) 106.7875 estimate D2E/DX2 ! ! A20 A(8,11,13) 106.7995 estimate D2E/DX2 ! ! A21 A(8,11,14) 119.9942 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.7729 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.7609 estimate D2E/DX2 ! ! A25 A(1,14,11) 120.0086 estimate D2E/DX2 ! ! A26 A(1,14,15) 106.7897 estimate D2E/DX2 ! ! A27 A(1,14,16) 106.7797 estimate D2E/DX2 ! ! A28 A(11,14,15) 106.7631 estimate D2E/DX2 ! ! A29 A(11,14,16) 106.7731 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0056 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9798 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 179.9892 estimate D2E/DX2 ! ! D4 D(14,1,2,5) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 0.0323 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 121.5091 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -121.4493 estimate D2E/DX2 ! ! D8 D(3,1,14,11) -179.9729 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -58.4962 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 58.5454 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 121.4358 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -121.524 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -0.0376 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -58.5385 estimate D2E/DX2 ! ! D15 D(4,2,5,7) 58.5017 estimate D2E/DX2 ! ! D16 D(4,2,5,8) 179.9881 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -121.4773 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 121.4964 estimate D2E/DX2 ! ! D19 D(2,5,8,11) 0.0131 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 117.0305 estimate D2E/DX2 ! ! D21 D(6,5,8,10) 0.0043 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -121.479 estimate D2E/DX2 ! ! D23 D(7,5,8,9) 0.0018 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -117.0245 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 121.4922 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -121.4437 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 121.506 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 0.0341 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 0.0286 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -117.0217 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 121.5064 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 117.0768 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 0.0266 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -121.4453 estimate D2E/DX2 ! ! D35 D(8,11,14,1) -0.0568 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -121.5467 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 121.428 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 121.4282 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -0.0617 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -117.087 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -121.5477 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 116.9624 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -0.0628 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230263 0.822368 0.000000 2 6 0 -0.467119 2.030344 -0.000682 3 1 0 -0.319496 -0.129949 0.000450 4 1 0 -1.566723 2.030527 -0.000862 5 6 0 0.230482 3.238550 -0.001678 6 1 0 -0.077768 3.772848 -0.875982 7 1 0 -0.078840 3.774363 0.871320 8 6 0 1.625307 3.238628 -0.001199 9 1 0 1.933558 3.774513 0.872133 10 1 0 1.934418 3.772976 -0.875169 11 6 0 2.322961 2.030119 0.000000 12 1 0 2.939975 2.030341 0.874182 13 1 0 2.941476 2.029226 -0.873120 14 6 0 1.625423 0.822368 0.000000 15 1 0 1.934503 0.287483 0.873651 16 1 0 1.934324 0.287379 -0.873651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 H 1.099610 2.165331 0.000000 4 H 2.165365 1.099604 2.494641 0.000000 5 C 2.416183 1.395138 3.413102 2.165471 0.000000 6 H 3.093147 1.988483 4.007292 2.453264 1.070000 7 H 3.093382 1.988152 4.007490 2.452643 1.070000 8 C 2.790065 2.416236 3.889675 3.412999 1.394825 9 H 3.518094 3.093086 4.591395 4.006941 1.987780 10 H 3.517975 3.093359 4.591259 4.007309 1.987962 11 C 2.416205 2.790080 3.412986 3.889684 2.416356 12 H 3.092884 3.517624 4.006795 4.590864 3.093259 13 H 3.093464 3.518475 4.007381 4.591807 3.093762 14 C 1.395160 2.416183 2.165553 3.413128 2.789946 15 H 1.988418 3.093512 2.453007 4.007688 3.518336 16 H 1.988292 3.093046 2.453145 4.007201 3.517503 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.987738 1.988069 0.000000 9 H 2.664835 2.012399 1.070000 0.000000 10 H 2.012186 2.665226 1.070000 1.747303 0.000000 11 C 3.093210 3.093579 1.395427 1.988758 1.988576 12 H 3.899510 3.486383 1.988618 2.013707 2.666112 13 H 3.486554 3.900113 1.988768 2.666052 2.013662 14 C 3.517604 3.518236 2.416260 3.093658 3.093135 15 H 4.388420 4.026399 3.093578 3.487031 3.899620 16 H 4.024552 4.388258 3.092982 3.899726 3.485597 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.394712 1.987822 1.987672 0.000000 15 H 1.987699 2.012095 2.664371 1.070000 0.000000 16 H 1.987825 2.665365 2.012060 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696433 1.266335 -0.000053 2 6 0 -0.698396 1.265267 -0.000235 3 1 0 1.245581 2.219005 -0.000062 4 1 0 -1.249060 2.217054 -0.000296 5 6 0 -1.395040 0.056509 0.000202 6 1 0 -2.012422 0.055765 0.874123 7 1 0 -2.013187 0.056119 -0.873179 8 6 0 -0.696802 -1.150968 0.000029 9 1 0 -1.005830 -1.686001 -0.873551 10 1 0 -1.005152 -1.686159 0.873751 11 6 0 0.698624 -1.149869 -0.000305 12 1 0 1.007876 -1.684010 -0.874352 13 1 0 1.008509 -1.684935 0.872951 14 6 0 1.394905 0.058607 0.000253 15 1 0 2.013211 0.058927 -0.873015 16 1 0 2.012128 0.058950 0.874287 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1686302 5.0655841 2.7282763 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 247.8799474997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 8.48D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19626819. 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) = -234.546647160 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -V/T= 2.0031 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16475 -10.16419 -10.15141 -10.15140 -10.14643 Alpha occ. eigenvalues -- -10.14590 -0.86720 -0.77425 -0.74895 -0.61474 Alpha occ. eigenvalues -- -0.60942 -0.51331 -0.49980 -0.45682 -0.44877 Alpha occ. eigenvalues -- -0.43169 -0.38406 -0.38359 -0.37579 -0.31096 Alpha occ. eigenvalues -- -0.29863 -0.29062 -0.20909 Alpha virt. eigenvalues -- 0.03929 0.06828 0.09218 0.12444 0.13875 Alpha virt. eigenvalues -- 0.16311 0.18592 0.18648 0.22756 0.23659 Alpha virt. eigenvalues -- 0.26305 0.28380 0.30251 0.32016 0.32482 Alpha virt. eigenvalues -- 0.46872 0.46962 0.52367 0.54597 0.58076 Alpha virt. eigenvalues -- 0.61093 0.61352 0.62146 0.63367 0.63805 Alpha virt. eigenvalues -- 0.69187 0.74155 0.74661 0.76285 0.76327 Alpha virt. eigenvalues -- 0.79988 0.80337 0.85539 0.86541 0.86572 Alpha virt. eigenvalues -- 0.87933 0.89875 0.90612 0.93483 0.94230 Alpha virt. eigenvalues -- 0.96411 0.98147 1.00281 1.03049 1.11944 Alpha virt. eigenvalues -- 1.13901 1.15471 1.24528 1.29731 1.47313 Alpha virt. eigenvalues -- 1.50239 1.54097 1.61647 1.73109 1.80527 Alpha virt. eigenvalues -- 1.87501 1.89003 1.93622 1.96027 2.06095 Alpha virt. eigenvalues -- 2.06358 2.09418 2.11548 2.16834 2.21920 Alpha virt. eigenvalues -- 2.27356 2.27519 2.31325 2.35395 2.41226 Alpha virt. eigenvalues -- 2.41663 2.44040 2.60717 2.62674 2.68095 Alpha virt. eigenvalues -- 2.69966 2.74500 2.74509 2.75934 3.04427 Alpha virt. eigenvalues -- 3.29279 4.15346 4.27210 4.29987 4.42605 Alpha virt. eigenvalues -- 4.47040 4.79604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875170 0.701959 0.365751 -0.040482 -0.034914 -0.001755 2 C 0.701959 4.875194 -0.040486 0.365752 0.406877 -0.044870 3 H 0.365751 -0.040486 0.622286 -0.007733 0.007818 -0.000231 4 H -0.040482 0.365752 -0.007733 0.622291 -0.059686 -0.002472 5 C -0.034914 0.406877 0.007818 -0.059686 5.012774 0.375423 6 H -0.001755 -0.044870 -0.000231 -0.002472 0.375423 0.623066 7 H -0.001730 -0.044902 -0.000232 -0.002477 0.375422 -0.036356 8 C -0.019827 -0.045150 -0.000144 0.007236 0.382391 -0.047861 9 H 0.001350 0.001835 0.000020 -0.000243 -0.042220 0.005867 10 H 0.001349 0.001837 0.000020 -0.000243 -0.042188 -0.022056 11 C -0.045152 -0.019824 0.007236 -0.000144 -0.054489 0.004553 12 H 0.001826 0.001351 -0.000243 0.000020 0.005038 -0.000383 13 H 0.001848 0.001348 -0.000243 0.000020 0.005045 -0.000008 14 C 0.406883 -0.034912 -0.059678 0.007818 -0.052384 0.001482 15 H -0.044888 -0.001731 -0.002482 -0.000231 0.001480 -0.000082 16 H -0.044876 -0.001754 -0.002465 -0.000232 0.001484 0.000318 7 8 9 10 11 12 1 C -0.001730 -0.019827 0.001350 0.001349 -0.045152 0.001826 2 C -0.044902 -0.045150 0.001835 0.001837 -0.019824 0.001351 3 H -0.000232 -0.000144 0.000020 0.000020 0.007236 -0.000243 4 H -0.002477 0.007236 -0.000243 -0.000243 -0.000144 0.000020 5 C 0.375422 0.382391 -0.042220 -0.042188 -0.054489 0.005038 6 H -0.036356 -0.047861 0.005867 -0.022056 0.004553 -0.000383 7 H 0.623099 -0.047828 -0.022057 0.005859 0.004545 -0.000008 8 C -0.047828 4.986806 0.393741 0.393737 0.404478 -0.046307 9 H -0.022057 0.393741 0.614585 -0.032080 -0.046277 -0.025697 10 H 0.005859 0.393737 -0.032080 0.614635 -0.046335 0.007291 11 C 0.004545 0.404478 -0.046277 -0.046335 4.986831 0.393759 12 H -0.000008 -0.046307 -0.025697 0.007291 0.393759 0.614612 13 H -0.000383 -0.046302 0.007276 -0.025700 0.393740 -0.032082 14 C 0.001482 -0.054498 0.005046 0.005039 0.382385 -0.042219 15 H 0.000316 0.004566 -0.000010 -0.000383 -0.047855 -0.022074 16 H -0.000082 0.004538 -0.000383 -0.000006 -0.047866 0.005875 13 14 15 16 1 C 0.001848 0.406883 -0.044888 -0.044876 2 C 0.001348 -0.034912 -0.001731 -0.001754 3 H -0.000243 -0.059678 -0.002482 -0.002465 4 H 0.000020 0.007818 -0.000231 -0.000232 5 C 0.005045 -0.052384 0.001480 0.001484 6 H -0.000008 0.001482 -0.000082 0.000318 7 H -0.000383 0.001482 0.000316 -0.000082 8 C -0.046302 -0.054498 0.004566 0.004538 9 H 0.007276 0.005046 -0.000010 -0.000383 10 H -0.025700 0.005039 -0.000383 -0.000006 11 C 0.393740 0.382385 -0.047855 -0.047866 12 H -0.032082 -0.042219 -0.022074 0.005875 13 H 0.614634 -0.042213 0.005857 -0.022069 14 C -0.042213 5.012781 0.375437 0.375418 15 H 0.005857 0.375437 0.623092 -0.036355 16 H -0.022069 0.375418 -0.036355 0.623109 Mulliken charges: 1 1 C -0.122512 2 C -0.122523 3 H 0.110805 4 H 0.110805 5 C -0.287872 6 H 0.145363 7 H 0.145331 8 C -0.269577 9 H 0.139248 10 H 0.139223 11 C -0.269585 12 H 0.139241 13 H 0.139231 14 C -0.287867 15 H 0.145342 16 H 0.145344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011706 2 C -0.011717 5 C 0.002823 8 C 0.008894 11 C 0.008888 14 C 0.002820 Electronic spatial extent (au): = 515.7530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.5299 Z= 0.0004 Tot= 0.5299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4102 YY= -38.3227 ZZ= -37.4172 XY= 0.0003 XZ= 0.0007 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3065 YY= -0.6060 ZZ= 0.2995 XY= 0.0003 XZ= 0.0007 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 2.2423 ZZZ= 0.0021 XYY= 0.0006 XXY= 1.4633 XXZ= -0.0024 XZZ= 0.0033 YZZ= -4.1464 YYZ= 0.0011 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.7553 YYYY= -312.5682 ZZZZ= -63.9916 XXXY= -0.0120 XXXZ= -0.0001 YYYX= 0.0034 YYYZ= -0.0038 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -104.5147 XXZZ= -60.9487 YYZZ= -64.8356 XXYZ= -0.0015 YYXZ= 0.0041 ZZXY= 0.0036 N-N= 2.478799474997D+02 E-N=-1.039071281333D+03 KE= 2.338215253648D+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 -0.113357406 0.051409828 -0.000008469 2 6 -0.012173769 -0.123883480 0.000034574 3 1 0.004286626 0.006272581 0.000003925 4 1 0.007569910 0.000564966 0.000006907 5 6 -0.070670475 0.048314456 -0.000062637 6 1 -0.017665788 0.019943181 -0.010476821 7 1 -0.017612754 0.019998075 0.010422941 8 6 0.043997156 0.073979395 -0.000048436 9 1 0.010301319 0.020379112 0.006855473 10 1 0.010264182 0.020390005 -0.006884559 11 6 0.086110820 0.001197637 0.000103339 12 1 0.022784231 -0.001288354 0.006897562 13 1 0.022809050 -0.001265901 -0.006840154 14 6 0.006427762 -0.085466263 0.000009456 15 1 0.008462663 -0.025277954 0.010441647 16 1 0.008466473 -0.025267284 -0.010454746 ------------------------------------------------------------------- Cartesian Forces: Max 0.123883480 RMS 0.037124360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133890814 RMS 0.029803970 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03848 0.04015 0.04580 0.04870 0.06109 Eigenvalues --- 0.06299 0.06709 0.06786 0.09638 0.10169 Eigenvalues --- 0.10169 0.10962 0.10964 0.11551 0.13011 Eigenvalues --- 0.13401 0.16000 0.16000 0.22035 0.22183 Eigenvalues --- 0.22206 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42224 0.42339 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.38837905D-01 EMin= 2.15249336D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.05726369 RMS(Int)= 0.00044638 Iteration 2 RMS(Cart)= 0.00055321 RMS(Int)= 0.00018762 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.04189 0.00000 -0.04745 -0.04784 2.58800 R2 2.07796 -0.00758 0.00000 -0.00969 -0.00969 2.06827 R3 2.63647 0.08812 0.00000 0.08640 0.08619 2.72266 R4 2.07795 -0.00757 0.00000 -0.00968 -0.00968 2.06827 R5 2.63643 0.08816 0.00000 0.08642 0.08622 2.72264 R6 2.02201 0.02361 0.00000 0.02813 0.02813 2.05014 R7 2.02201 0.02361 0.00000 0.02814 0.02814 2.05014 R8 2.63584 0.13150 0.00000 0.13526 0.13545 2.77129 R9 2.02201 0.01877 0.00000 0.02237 0.02237 2.04437 R10 2.02201 0.01877 0.00000 0.02237 0.02237 2.04438 R11 2.63697 0.13389 0.00000 0.14051 0.14090 2.77788 R12 2.02201 0.01877 0.00000 0.02237 0.02237 2.04438 R13 2.02201 0.01877 0.00000 0.02236 0.02236 2.04437 R14 2.63562 0.13163 0.00000 0.13536 0.13555 2.77117 R15 2.02201 0.02361 0.00000 0.02813 0.02813 2.05014 R16 2.02201 0.02361 0.00000 0.02814 0.02814 2.05015 A1 2.09447 -0.01480 0.00000 -0.01741 -0.01707 2.07740 A2 2.09437 0.03081 0.00000 0.03726 0.03658 2.13095 A3 2.09435 -0.01600 0.00000 -0.01985 -0.01951 2.07484 A4 2.09453 -0.01482 0.00000 -0.01743 -0.01709 2.07745 A5 2.09440 0.03081 0.00000 0.03725 0.03657 2.13097 A6 2.09426 -0.01599 0.00000 -0.01982 -0.01949 2.07477 A7 1.86395 0.00167 0.00000 0.00176 0.00193 1.86588 A8 1.86349 0.00174 0.00000 0.00190 0.00207 1.86556 A9 2.09448 -0.01360 0.00000 -0.02262 -0.02258 2.07190 A10 1.91063 -0.01116 0.00000 -0.02853 -0.02873 1.88191 A11 1.86329 0.01019 0.00000 0.02222 0.02222 1.88550 A12 1.86375 0.01012 0.00000 0.02207 0.02207 1.88581 A13 1.86334 0.00579 0.00000 0.00686 0.00674 1.87008 A14 1.86360 0.00576 0.00000 0.00680 0.00667 1.87027 A15 2.09429 -0.01719 0.00000 -0.01461 -0.01398 2.08031 A16 1.91063 -0.00993 0.00000 -0.02399 -0.02393 1.88671 A17 1.86399 0.00741 0.00000 0.01099 0.01084 1.87483 A18 1.86373 0.00745 0.00000 0.01107 0.01093 1.87466 A19 1.86379 0.00744 0.00000 0.01103 0.01089 1.87468 A20 1.86400 0.00742 0.00000 0.01098 0.01084 1.87484 A21 2.09429 -0.01720 0.00000 -0.01461 -0.01398 2.08031 A22 1.91063 -0.00993 0.00000 -0.02399 -0.02393 1.88670 A23 1.86354 0.00578 0.00000 0.00683 0.00671 1.87024 A24 1.86333 0.00580 0.00000 0.00688 0.00675 1.87008 A25 2.09455 -0.01363 0.00000 -0.02265 -0.02261 2.07194 A26 1.86383 0.00170 0.00000 0.00181 0.00198 1.86581 A27 1.86366 0.00171 0.00000 0.00183 0.00199 1.86565 A28 1.86337 0.01018 0.00000 0.02219 0.02219 1.88555 A29 1.86354 0.01018 0.00000 0.02217 0.02217 1.88571 A30 1.91063 -0.01117 0.00000 -0.02854 -0.02874 1.88189 D1 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D2 -3.14124 0.00001 0.00000 0.00000 0.00000 -3.14124 D3 3.14140 0.00001 0.00000 0.00003 0.00003 3.14143 D4 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D5 0.00056 0.00001 0.00000 0.00002 0.00002 0.00059 D6 2.12073 0.00562 0.00000 0.01561 0.01562 2.13635 D7 -2.11969 -0.00560 0.00000 -0.01556 -0.01557 -2.13526 D8 -3.14112 0.00001 0.00000 0.00002 0.00002 -3.14110 D9 -1.02095 0.00562 0.00000 0.01561 0.01562 -1.00533 D10 1.02181 -0.00560 0.00000 -0.01556 -0.01557 1.00624 D11 2.11945 0.00562 0.00000 0.01561 0.01562 2.13508 D12 -2.12099 -0.00559 0.00000 -0.01553 -0.01554 -2.13653 D13 -0.00066 -0.00001 0.00000 0.00000 0.00000 -0.00066 D14 -1.02169 0.00561 0.00000 0.01558 0.01559 -1.00610 D15 1.02105 -0.00560 0.00000 -0.01555 -0.01557 1.00548 D16 3.14138 -0.00001 0.00000 -0.00003 -0.00003 3.14136 D17 -2.12018 -0.00289 0.00000 -0.01048 -0.01052 -2.13070 D18 2.12051 0.00289 0.00000 0.01049 0.01053 2.13104 D19 0.00023 -0.00002 0.00000 -0.00003 -0.00003 0.00020 D20 2.04257 -0.00432 0.00000 -0.01603 -0.01596 2.02660 D21 0.00008 0.00145 0.00000 0.00495 0.00508 0.00516 D22 -2.12021 -0.00145 0.00000 -0.00557 -0.00547 -2.12568 D23 0.00003 -0.00143 0.00000 -0.00489 -0.00502 -0.00499 D24 -2.04246 0.00435 0.00000 0.01609 0.01602 -2.02644 D25 2.12044 0.00144 0.00000 0.00557 0.00547 2.12591 D26 -2.11959 -0.00207 0.00000 -0.00840 -0.00843 -2.12802 D27 2.12068 0.00208 0.00000 0.00846 0.00848 2.12916 D28 0.00060 0.00000 0.00000 0.00002 0.00002 0.00061 D29 0.00050 0.00001 0.00000 0.00002 0.00002 0.00052 D30 -2.04241 0.00415 0.00000 0.01688 0.01693 -2.02548 D31 2.12069 0.00207 0.00000 0.00844 0.00847 2.12915 D32 2.04338 -0.00413 0.00000 -0.01682 -0.01687 2.02651 D33 0.00046 0.00001 0.00000 0.00004 0.00004 0.00051 D34 -2.11962 -0.00207 0.00000 -0.00840 -0.00842 -2.12804 D35 -0.00099 0.00000 0.00000 -0.00001 -0.00001 -0.00100 D36 -2.12139 -0.00144 0.00000 -0.00557 -0.00547 -2.12686 D37 2.11932 0.00144 0.00000 0.00555 0.00545 2.12477 D38 2.11932 0.00289 0.00000 0.01048 0.01052 2.12984 D39 -0.00108 0.00145 0.00000 0.00492 0.00506 0.00398 D40 -2.04355 0.00433 0.00000 0.01604 0.01598 -2.02758 D41 -2.12141 -0.00288 0.00000 -0.01048 -0.01051 -2.13192 D42 2.04138 -0.00432 0.00000 -0.01603 -0.01597 2.02541 D43 -0.00110 -0.00144 0.00000 -0.00491 -0.00505 -0.00615 Item Value Threshold Converged? Maximum Force 0.133891 0.000450 NO RMS Force 0.029804 0.000300 NO Maximum Displacement 0.169225 0.001800 NO RMS Displacement 0.057283 0.001200 NO Predicted change in Energy=-6.534197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196610 0.817551 -0.000006 2 6 0 -0.488108 2.003606 -0.000688 3 1 0 -0.366688 -0.120843 0.000445 4 1 0 -1.582431 1.985092 -0.000832 5 6 0 0.186207 3.276826 -0.001734 6 1 0 -0.156898 3.814841 -0.879116 7 1 0 -0.157838 3.816401 0.874322 8 6 0 1.652567 3.297423 -0.001233 9 1 0 1.963480 3.851760 0.874217 10 1 0 1.964295 3.850260 -0.877343 11 6 0 2.387506 2.024343 0.000055 12 1 0 3.021817 2.017627 0.876400 13 1 0 3.023357 2.016553 -0.875159 14 6 0 1.636417 0.764853 0.000024 15 1 0 1.931292 0.197933 0.876738 16 1 0 1.931160 0.197861 -0.876695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369513 0.000000 3 H 1.094481 2.127917 0.000000 4 H 2.127943 1.094479 2.431666 0.000000 5 C 2.459297 1.440761 3.442362 2.190127 0.000000 6 H 3.143493 2.040076 4.038224 2.480223 1.084888 7 H 3.143754 2.039840 4.038462 2.479729 1.084888 8 C 2.875687 2.501290 3.970131 3.491049 1.466504 9 H 3.618358 3.192400 4.687722 4.101663 2.063137 10 H 3.618252 3.192638 4.687606 4.101998 2.063277 11 C 2.501274 2.875689 3.491047 3.970131 2.532673 12 H 3.192187 3.617880 4.101502 4.687184 3.224497 13 H 3.192804 3.618737 4.102140 4.688147 3.224993 14 C 1.440771 2.459292 2.190180 3.442378 2.900538 15 H 2.040031 3.143856 2.479964 4.038603 3.646453 16 H 2.039917 3.143400 2.480131 4.038150 3.645606 6 7 8 9 10 6 H 0.000000 7 H 1.753439 0.000000 8 C 2.076671 2.076897 0.000000 9 H 2.751643 2.121612 1.081836 0.000000 10 H 2.121489 2.751895 1.081837 1.751561 0.000000 11 C 3.233081 3.233356 1.469990 2.069640 2.069518 12 H 4.051672 3.653190 2.069532 2.117576 2.748183 13 H 3.653475 4.052177 2.069647 2.748025 2.117569 14 C 3.645722 3.646326 2.532622 3.224931 3.224440 15 H 4.530517 4.178251 3.233475 3.653970 4.051837 16 H 4.176426 4.530321 3.232852 4.051878 3.652549 11 12 13 14 15 11 C 0.000000 12 H 1.081839 0.000000 13 H 1.081835 1.751559 0.000000 14 C 1.466442 2.063204 2.063081 0.000000 15 H 2.076651 2.121445 2.751205 1.084886 0.000000 16 H 2.076772 2.752166 2.121447 1.084891 1.753433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684264 1.298096 -0.000065 2 6 0 -0.685249 1.297579 -0.000250 3 1 0 1.214958 2.255307 -0.000096 4 1 0 -1.216707 2.254364 -0.000357 5 6 0 -1.450311 0.076730 0.000204 6 1 0 -2.088363 0.104563 0.877185 7 1 0 -2.089075 0.104752 -0.876254 8 6 0 -0.734527 -1.203225 0.000042 9 1 0 -1.058398 -1.749687 -0.875662 10 1 0 -1.057799 -1.749798 0.875899 11 6 0 0.735463 -1.202654 -0.000317 12 1 0 1.059177 -1.748436 -0.876505 13 1 0 1.059770 -1.749388 0.875053 14 6 0 1.450226 0.077800 0.000280 15 1 0 2.089176 0.106189 -0.876028 16 1 0 2.088063 0.106183 0.877405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8562994 4.7689214 2.5568228 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.7994138903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 1.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\product 631G OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000005 0.000197 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=19626819. 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) = -234.608146430 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0068 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 -0.061611401 0.036794444 -0.000003240 2 6 0.001050452 -0.071751481 0.000007640 3 1 0.003453545 0.002350951 0.000005659 4 1 0.003760594 0.001807801 0.000004542 5 6 -0.032227413 0.023649523 -0.000022102 6 1 -0.008956879 0.011160349 -0.003837415 7 1 -0.008918713 0.011195210 0.003807555 8 6 0.017783225 0.030097389 -0.000024198 9 1 0.005671910 0.010945637 0.002620710 10 1 0.005642510 0.010956054 -0.002636833 11 6 0.034974432 0.000384883 0.000052145 12 1 0.012304689 -0.000582466 0.002644011 13 1 0.012320942 -0.000562144 -0.002612626 14 6 0.004339566 -0.039779649 0.000001899 15 1 0.005202747 -0.013338324 0.003818170 16 1 0.005209794 -0.013328178 -0.003825918 ------------------------------------------------------------------- Cartesian Forces: Max 0.071751481 RMS 0.019089628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061545597 RMS 0.014242969 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.15D-02 DEPred=-6.53D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2188D-01 Trust test= 9.41D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03843 0.04013 0.04607 0.04918 0.06095 Eigenvalues --- 0.06320 0.06752 0.06761 0.09575 0.10100 Eigenvalues --- 0.10103 0.10870 0.10981 0.11447 0.12913 Eigenvalues --- 0.13351 0.15986 0.16000 0.22019 0.22039 Eigenvalues --- 0.22128 0.33726 0.33731 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37386 0.42552 0.42727 0.45089 0.46435 Eigenvalues --- 0.46466 0.52928 RFO step: Lambda=-7.09155436D-03 EMin= 2.15262189D-02 Quartic linear search produced a step of 1.31231. Iteration 1 RMS(Cart)= 0.08346831 RMS(Int)= 0.00147577 Iteration 2 RMS(Cart)= 0.00181844 RMS(Int)= 0.00052514 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00052513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58800 -0.02915 -0.06278 -0.04104 -0.10478 2.48322 R2 2.06827 -0.00379 -0.01272 -0.00168 -0.01440 2.05387 R3 2.72266 0.04406 0.11311 0.00547 0.11802 2.84069 R4 2.06827 -0.00379 -0.01271 -0.00169 -0.01439 2.05387 R5 2.72264 0.04407 0.11314 0.00544 0.11803 2.84067 R6 2.05014 0.01147 0.03692 0.00162 0.03854 2.08868 R7 2.05014 0.01147 0.03692 0.00162 0.03854 2.08869 R8 2.77129 0.05984 0.17776 -0.02256 0.15566 2.92695 R9 2.04437 0.00936 0.02935 0.00275 0.03210 2.07648 R10 2.04438 0.00936 0.02935 0.00275 0.03211 2.07648 R11 2.77788 0.06155 0.18491 -0.02060 0.16526 2.94314 R12 2.04438 0.00936 0.02936 0.00274 0.03210 2.07648 R13 2.04437 0.00936 0.02935 0.00276 0.03211 2.07648 R14 2.77117 0.05989 0.17788 -0.02263 0.15572 2.92689 R15 2.05014 0.01147 0.03692 0.00162 0.03854 2.08868 R16 2.05015 0.01147 0.03693 0.00162 0.03855 2.08870 A1 2.07740 -0.00587 -0.02240 0.01525 -0.00627 2.07113 A2 2.13095 0.01537 0.04800 0.01283 0.05907 2.19002 A3 2.07484 -0.00950 -0.02560 -0.02808 -0.05280 2.02204 A4 2.07745 -0.00588 -0.02242 0.01521 -0.00633 2.07112 A5 2.13097 0.01537 0.04799 0.01281 0.05904 2.19001 A6 2.07477 -0.00949 -0.02557 -0.02802 -0.05271 2.02206 A7 1.86588 0.00238 0.00253 0.02617 0.02961 1.89549 A8 1.86556 0.00243 0.00271 0.02655 0.03016 1.89571 A9 2.07190 -0.00888 -0.02963 -0.02658 -0.05558 2.01632 A10 1.88191 -0.00682 -0.03770 -0.06788 -0.10593 1.77597 A11 1.88550 0.00525 0.02916 0.01729 0.04686 1.93237 A12 1.88581 0.00521 0.02896 0.01701 0.04640 1.93221 A13 1.87008 0.00258 0.00884 0.00967 0.01793 1.88802 A14 1.87027 0.00256 0.00876 0.00951 0.01769 1.88797 A15 2.08031 -0.00648 -0.01835 0.01375 -0.00346 2.07684 A16 1.88671 -0.00533 -0.03140 -0.06087 -0.09182 1.79489 A17 1.87483 0.00314 0.01423 0.00910 0.02280 1.89763 A18 1.87466 0.00317 0.01434 0.00937 0.02317 1.89783 A19 1.87468 0.00316 0.01429 0.00931 0.02306 1.89774 A20 1.87484 0.00315 0.01422 0.00914 0.02283 1.89767 A21 2.08031 -0.00648 -0.01835 0.01376 -0.00346 2.07685 A22 1.88670 -0.00533 -0.03140 -0.06086 -0.09182 1.79489 A23 1.87024 0.00257 0.00880 0.00951 0.01774 1.88798 A24 1.87008 0.00258 0.00886 0.00967 0.01795 1.88803 A25 2.07194 -0.00889 -0.02967 -0.02657 -0.05561 2.01633 A26 1.86581 0.00240 0.00259 0.02627 0.02977 1.89558 A27 1.86565 0.00241 0.00261 0.02642 0.02993 1.89558 A28 1.88555 0.00524 0.02911 0.01719 0.04672 1.93228 A29 1.88571 0.00524 0.02910 0.01711 0.04663 1.93234 A30 1.88189 -0.00682 -0.03771 -0.06786 -0.10593 1.77596 D1 -0.00007 0.00001 0.00004 0.00009 0.00013 0.00006 D2 -3.14124 0.00000 0.00000 -0.00022 -0.00022 -3.14146 D3 3.14143 0.00001 0.00003 0.00011 0.00015 3.14158 D4 0.00026 0.00000 0.00000 -0.00020 -0.00021 0.00005 D5 0.00059 0.00001 0.00003 0.00019 0.00022 0.00081 D6 2.13635 0.00277 0.02050 0.02656 0.04704 2.18339 D7 -2.13526 -0.00276 -0.02043 -0.02621 -0.04661 -2.18187 D8 -3.14110 0.00001 0.00003 0.00021 0.00024 -3.14086 D9 -1.00533 0.00277 0.02050 0.02658 0.04706 -0.95828 D10 1.00624 -0.00276 -0.02043 -0.02619 -0.04660 0.95965 D11 2.13508 0.00278 0.02050 0.02659 0.04708 2.18215 D12 -2.13653 -0.00276 -0.02039 -0.02618 -0.04655 -2.18308 D13 -0.00066 0.00000 0.00000 0.00018 0.00018 -0.00048 D14 -1.00610 0.00277 0.02046 0.02628 0.04672 -0.95938 D15 1.00548 -0.00276 -0.02043 -0.02650 -0.04690 0.95858 D16 3.14136 -0.00001 -0.00004 -0.00014 -0.00018 3.14118 D17 -2.13070 -0.00182 -0.01381 -0.03052 -0.04447 -2.17517 D18 2.13104 0.00182 0.01382 0.03043 0.04440 2.17544 D19 0.00020 -0.00001 -0.00004 -0.00016 -0.00019 0.00001 D20 2.02660 -0.00307 -0.02095 -0.06127 -0.08206 1.94455 D21 0.00516 0.00057 0.00667 -0.00032 0.00682 0.01198 D22 -2.12568 -0.00126 -0.00718 -0.03091 -0.03777 -2.16345 D23 -0.00499 -0.00055 -0.00659 0.00050 -0.00655 -0.01154 D24 -2.02644 0.00308 0.02103 0.06146 0.08232 -1.94411 D25 2.12591 0.00126 0.00718 0.03087 0.03774 2.16364 D26 -2.12802 -0.00151 -0.01106 -0.03053 -0.04176 -2.16978 D27 2.12916 0.00152 0.01113 0.03093 0.04224 2.17140 D28 0.00061 0.00000 0.00002 0.00016 0.00019 0.00081 D29 0.00052 0.00001 0.00003 0.00020 0.00022 0.00074 D30 -2.02548 0.00303 0.02222 0.06166 0.08422 -1.94126 D31 2.12915 0.00152 0.01111 0.03089 0.04218 2.17133 D32 2.02651 -0.00302 -0.02213 -0.06127 -0.08374 1.94277 D33 0.00051 0.00001 0.00006 0.00020 0.00026 0.00076 D34 -2.12804 -0.00151 -0.01105 -0.03057 -0.04179 -2.16983 D35 -0.00100 0.00000 -0.00002 -0.00017 -0.00018 -0.00118 D36 -2.12686 -0.00126 -0.00718 -0.03098 -0.03784 -2.16470 D37 2.12477 0.00126 0.00715 0.03078 0.03762 2.16239 D38 2.12984 0.00182 0.01380 0.03035 0.04430 2.17414 D39 0.00398 0.00056 0.00664 -0.00046 0.00664 0.01063 D40 -2.02758 0.00307 0.02097 0.06130 0.08210 -1.94547 D41 -2.13192 -0.00181 -0.01380 -0.03059 -0.04453 -2.17646 D42 2.02541 -0.00307 -0.02096 -0.06140 -0.08219 1.94322 D43 -0.00615 -0.00056 -0.00663 0.00035 -0.00674 -0.01289 Item Value Threshold Converged? Maximum Force 0.061546 0.000450 NO RMS Force 0.014243 0.000300 NO Maximum Displacement 0.281542 0.001800 NO RMS Displacement 0.083395 0.001200 NO Predicted change in Energy=-1.572963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154312 0.825152 -0.000025 2 6 0 -0.502685 1.963184 -0.000788 3 1 0 -0.410895 -0.103183 0.000573 4 1 0 -1.589253 1.937921 -0.000736 5 6 0 0.121250 3.330798 -0.001829 6 1 0 -0.279492 3.900538 -0.859999 7 1 0 -0.279924 3.902300 0.854967 8 6 0 1.669890 3.357915 -0.001318 9 1 0 2.001907 3.957869 0.857307 10 1 0 2.002445 3.956527 -0.860673 11 6 0 2.448555 2.009098 0.000175 12 1 0 3.132802 1.997591 0.859880 13 1 0 3.134578 1.996798 -0.858100 14 6 0 1.650667 0.681586 0.000009 15 1 0 1.944269 0.048947 0.857454 16 1 0 1.944319 0.049047 -0.857506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314063 0.000000 3 H 1.086860 2.068405 0.000000 4 H 2.068399 1.086862 2.356827 0.000000 5 C 2.505865 1.503218 3.474968 2.205885 0.000000 6 H 3.222692 2.131057 4.097272 2.511110 1.105284 7 H 3.223106 2.131222 4.097686 2.511046 1.105285 8 C 2.951588 2.581736 4.038425 3.555053 1.548878 9 H 3.736649 3.314827 4.800807 4.208664 2.160602 10 H 3.736552 3.314890 4.800750 4.208866 2.160566 11 C 2.581720 2.951597 3.555022 4.038435 2.676423 12 H 3.314431 3.736134 4.208259 4.800210 3.404324 13 H 3.315274 3.737084 4.209231 4.801367 3.404835 14 C 1.503226 2.505877 2.205878 3.474976 3.058994 15 H 2.131129 3.223114 2.510814 4.097620 3.851274 16 H 2.131136 3.222687 2.511276 4.097320 3.850409 6 7 8 9 10 6 H 0.000000 7 H 1.714967 0.000000 8 C 2.198150 2.198034 0.000000 9 H 2.856082 2.282508 1.098825 0.000000 10 H 2.282624 2.855796 1.098827 1.717981 0.000000 11 C 3.429240 3.429210 1.557443 2.175289 2.175443 12 H 4.268834 3.908278 2.175374 2.263100 2.841731 13 H 3.908978 4.269000 2.175322 2.841015 2.263243 14 C 3.850556 3.851121 2.676399 3.404756 3.404374 15 H 4.767548 4.449199 3.429584 3.909347 4.269019 16 H 4.447396 4.767324 3.428845 4.268816 3.907913 11 12 13 14 15 11 C 0.000000 12 H 1.098826 0.000000 13 H 1.098825 1.717981 0.000000 14 C 1.548843 2.160549 2.160585 0.000000 15 H 2.198050 2.282505 2.855536 1.105281 0.000000 16 H 2.198106 2.856349 2.282642 1.105291 1.714960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656941 1.327044 -0.000109 2 6 0 -0.657122 1.326964 -0.000217 3 1 0 1.178271 2.280710 -0.000310 4 1 0 -1.178557 2.280576 -0.000562 5 6 0 -1.529507 0.102788 0.000181 6 1 0 -2.223859 0.164904 0.857894 7 1 0 -2.224464 0.164490 -0.857072 8 6 0 -0.778632 -1.251910 0.000093 9 1 0 -1.131613 -1.839386 -0.858797 10 1 0 -1.131319 -1.839274 0.859183 11 6 0 0.778811 -1.251798 -0.000368 12 1 0 1.131486 -1.838563 -0.859871 13 1 0 1.131924 -1.839799 0.858109 14 6 0 1.529486 0.102971 0.000369 15 1 0 2.224734 0.165090 -0.856613 16 1 0 2.223537 0.164904 0.858346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5842362 4.3983891 2.3697078 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1582557828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 1.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\product 631G OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000010 0.000157 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=19626819. 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) = -234.631591943 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.013565856 -0.019787715 0.000014602 2 6 -0.010354998 0.021638536 -0.000002228 3 1 -0.000336002 -0.002570451 0.000002419 4 1 -0.002392707 0.000995835 -0.000003013 5 6 -0.006063394 0.002714139 0.000005153 6 1 0.003383884 -0.003685319 -0.000595276 7 1 0.003364220 -0.003699553 0.000601359 8 6 0.002576669 0.009168648 -0.000014381 9 1 -0.001100143 -0.003447402 0.000687959 10 1 -0.001091239 -0.003460622 -0.000688626 11 6 0.009237722 -0.002336249 0.000007617 12 1 -0.003544599 0.000780655 0.000687530 13 1 -0.003531926 0.000772453 -0.000688736 14 6 -0.000694942 -0.006622210 -0.000011236 15 1 -0.001506193 0.004768411 0.000596872 16 1 -0.001512208 0.004770843 -0.000600015 ------------------------------------------------------------------- Cartesian Forces: Max 0.021638536 RMS 0.005756093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022836998 RMS 0.002862946 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.34D-02 DEPred=-1.57D-02 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5828D+00 Trust test= 1.49D+00 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03784 0.03872 0.04510 0.04951 0.05988 Eigenvalues --- 0.06173 0.06580 0.06682 0.09646 0.10265 Eigenvalues --- 0.10270 0.10676 0.10748 0.11314 0.12802 Eigenvalues --- 0.13397 0.15899 0.16000 0.21838 0.21892 Eigenvalues --- 0.21981 0.33726 0.33751 0.36923 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37281 0.39219 0.42767 0.43481 0.46463 Eigenvalues --- 0.46480 0.48255 RFO step: Lambda=-1.64630237D-03 EMin= 2.15276455D-02 Quartic linear search produced a step of -0.12733. Iteration 1 RMS(Cart)= 0.01411586 RMS(Int)= 0.00011611 Iteration 2 RMS(Cart)= 0.00012681 RMS(Int)= 0.00003169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48322 0.02284 0.01334 0.03235 0.04574 2.52896 R2 2.05387 0.00237 0.00183 0.00454 0.00637 2.06024 R3 2.84069 -0.00205 -0.01503 0.00995 -0.00505 2.83564 R4 2.05387 0.00237 0.00183 0.00454 0.00637 2.06024 R5 2.84067 -0.00205 -0.01503 0.00996 -0.00504 2.83563 R6 2.08868 -0.00266 -0.00491 -0.00191 -0.00682 2.08186 R7 2.08869 -0.00267 -0.00491 -0.00192 -0.00683 2.08186 R8 2.92695 0.00068 -0.01982 0.01945 -0.00040 2.92656 R9 2.07648 -0.00168 -0.00409 -0.00036 -0.00445 2.07203 R10 2.07648 -0.00168 -0.00409 -0.00036 -0.00445 2.07203 R11 2.94314 0.00052 -0.02104 0.01988 -0.00121 2.94193 R12 2.07648 -0.00168 -0.00409 -0.00036 -0.00445 2.07203 R13 2.07648 -0.00168 -0.00409 -0.00036 -0.00445 2.07203 R14 2.92689 0.00069 -0.01983 0.01948 -0.00037 2.92652 R15 2.08868 -0.00267 -0.00491 -0.00192 -0.00683 2.08185 R16 2.08870 -0.00267 -0.00491 -0.00192 -0.00683 2.08187 A1 2.07113 0.00286 0.00080 0.00921 0.00996 2.08109 A2 2.19002 -0.00356 -0.00752 -0.00303 -0.01045 2.17956 A3 2.02204 0.00070 0.00672 -0.00618 0.00049 2.02253 A4 2.07112 0.00286 0.00081 0.00922 0.00997 2.08109 A5 2.19001 -0.00356 -0.00752 -0.00303 -0.01045 2.17956 A6 2.02206 0.00070 0.00671 -0.00618 0.00048 2.02253 A7 1.89549 -0.00087 -0.00377 -0.00305 -0.00688 1.88861 A8 1.89571 -0.00089 -0.00384 -0.00313 -0.00703 1.88868 A9 2.01632 0.00302 0.00708 0.00477 0.01181 2.02813 A10 1.77597 0.00306 0.01349 0.02380 0.03730 1.81328 A11 1.93237 -0.00216 -0.00597 -0.01004 -0.01604 1.91633 A12 1.93221 -0.00214 -0.00591 -0.00993 -0.01587 1.91634 A13 1.88802 -0.00004 -0.00228 0.00061 -0.00167 1.88634 A14 1.88797 -0.00003 -0.00225 0.00068 -0.00158 1.88639 A15 2.07684 0.00055 0.00044 -0.00173 -0.00136 2.07549 A16 1.79489 0.00178 0.01169 0.01775 0.02941 1.82429 A17 1.89763 -0.00101 -0.00290 -0.00703 -0.00991 1.88772 A18 1.89783 -0.00102 -0.00295 -0.00710 -0.01002 1.88781 A19 1.89774 -0.00102 -0.00294 -0.00706 -0.00997 1.88777 A20 1.89767 -0.00101 -0.00291 -0.00704 -0.00992 1.88775 A21 2.07685 0.00055 0.00044 -0.00174 -0.00136 2.07549 A22 1.79489 0.00178 0.01169 0.01774 0.02940 1.82429 A23 1.88798 -0.00003 -0.00226 0.00065 -0.00161 1.88638 A24 1.88803 -0.00003 -0.00229 0.00063 -0.00166 1.88637 A25 2.01633 0.00302 0.00708 0.00477 0.01181 2.02814 A26 1.89558 -0.00088 -0.00379 -0.00309 -0.00695 1.88863 A27 1.89558 -0.00088 -0.00381 -0.00307 -0.00695 1.88863 A28 1.93228 -0.00216 -0.00595 -0.01000 -0.01599 1.91629 A29 1.93234 -0.00215 -0.00594 -0.00998 -0.01595 1.91639 A30 1.77596 0.00306 0.01349 0.02380 0.03731 1.81327 D1 0.00006 0.00000 -0.00002 -0.00004 -0.00006 0.00000 D2 -3.14146 0.00000 0.00003 0.00005 0.00008 -3.14138 D3 3.14158 0.00000 -0.00002 -0.00007 -0.00009 3.14149 D4 0.00005 0.00000 0.00003 0.00003 0.00006 0.00011 D5 0.00081 0.00000 -0.00003 0.00005 0.00002 0.00083 D6 2.18339 -0.00135 -0.00599 -0.01229 -0.01827 2.16512 D7 -2.18187 0.00135 0.00594 0.01234 0.01827 -2.16360 D8 -3.14086 0.00000 -0.00003 0.00003 0.00000 -3.14086 D9 -0.95828 -0.00135 -0.00599 -0.01231 -0.01829 -0.97657 D10 0.95965 0.00135 0.00593 0.01232 0.01825 0.97789 D11 2.18215 -0.00136 -0.00599 -0.01240 -0.01839 2.16377 D12 -2.18308 0.00134 0.00593 0.01222 0.01814 -2.16493 D13 -0.00048 0.00000 -0.00002 -0.00005 -0.00007 -0.00055 D14 -0.95938 -0.00135 -0.00595 -0.01230 -0.01825 -0.97762 D15 0.95858 0.00135 0.00597 0.01232 0.01828 0.97686 D16 3.14118 0.00000 0.00002 0.00005 0.00007 3.14125 D17 -2.17517 0.00101 0.00566 0.01053 0.01621 -2.15897 D18 2.17544 -0.00101 -0.00565 -0.01059 -0.01626 2.15918 D19 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 D20 1.94455 0.00164 0.01045 0.01928 0.02973 1.97428 D21 0.01198 -0.00038 -0.00087 -0.00183 -0.00274 0.00924 D22 -2.16345 0.00064 0.00481 0.00874 0.01353 -2.14992 D23 -0.01154 0.00037 0.00083 0.00175 0.00262 -0.00892 D24 -1.94411 -0.00165 -0.01048 -0.01936 -0.02984 -1.97396 D25 2.16364 -0.00064 -0.00480 -0.00879 -0.01358 2.15007 D26 -2.16978 0.00053 0.00532 0.00694 0.01225 -2.15753 D27 2.17140 -0.00053 -0.00538 -0.00677 -0.01214 2.15926 D28 0.00081 0.00000 -0.00002 0.00009 0.00007 0.00088 D29 0.00074 0.00000 -0.00003 0.00007 0.00004 0.00078 D30 -1.94126 -0.00106 -0.01072 -0.01363 -0.02435 -1.96561 D31 2.17133 -0.00053 -0.00537 -0.00677 -0.01214 2.15919 D32 1.94277 0.00106 0.01066 0.01377 0.02443 1.96720 D33 0.00076 0.00000 -0.00003 0.00007 0.00003 0.00080 D34 -2.16983 0.00053 0.00532 0.00693 0.01225 -2.15759 D35 -0.00118 0.00000 0.00002 -0.00011 -0.00009 -0.00127 D36 -2.16470 0.00064 0.00482 0.00868 0.01347 -2.15122 D37 2.16239 -0.00064 -0.00479 -0.00885 -0.01362 2.14877 D38 2.17414 -0.00102 -0.00564 -0.01067 -0.01633 2.15782 D39 0.01063 -0.00038 -0.00085 -0.00188 -0.00276 0.00786 D40 -1.94547 -0.00165 -0.01045 -0.01940 -0.02986 -1.97533 D41 -2.17646 0.00100 0.00567 0.01044 0.01613 -2.16033 D42 1.94322 0.00164 0.01047 0.01922 0.02969 1.97290 D43 -0.01289 0.00037 0.00086 0.00170 0.00259 -0.01029 Item Value Threshold Converged? Maximum Force 0.022837 0.000450 NO RMS Force 0.002863 0.000300 NO Maximum Displacement 0.042794 0.001800 NO RMS Displacement 0.014111 0.001200 NO Predicted change in Energy=-1.178977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155417 0.811814 0.000004 2 6 0 -0.513678 1.970809 -0.000720 3 1 0 -0.402243 -0.125001 0.000575 4 1 0 -1.603815 1.956338 -0.000726 5 6 0 0.123379 3.329414 -0.001809 6 1 0 -0.260106 3.888763 -0.870000 7 1 0 -0.260686 3.890508 0.864995 8 6 0 1.671772 3.358636 -0.001329 9 1 0 2.000788 3.944110 0.865398 10 1 0 2.001401 3.942632 -0.868822 11 6 0 2.450121 2.010376 0.000187 12 1 0 3.120249 2.003596 0.868019 13 1 0 3.122111 2.002744 -0.866197 14 6 0 1.650528 0.684117 -0.000020 15 1 0 1.943759 0.071541 0.867414 16 1 0 1.943750 0.071692 -0.867576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338267 0.000000 3 H 1.090233 2.098771 0.000000 4 H 2.098769 1.090233 2.403279 0.000000 5 C 2.517804 1.500550 3.494176 2.206477 0.000000 6 H 3.224466 2.120965 4.109550 2.509075 1.101675 7 H 3.224857 2.121016 4.109936 2.508881 1.101671 8 C 2.964057 2.588871 4.054290 3.563132 1.548668 9 H 3.737055 3.311588 4.804180 4.206492 2.157443 10 H 3.736915 3.311693 4.804060 4.206726 2.157479 11 C 2.588864 2.964063 3.563119 4.054296 2.674620 12 H 3.311197 3.736470 4.206107 4.803513 3.390519 13 H 3.312083 3.737517 4.207097 4.804745 3.391108 14 C 1.500555 2.517810 2.206477 3.494180 3.054470 15 H 2.120983 3.224883 2.508737 4.109916 3.831849 16 H 2.120993 3.224443 2.509194 4.109566 3.830934 6 7 8 9 10 6 H 0.000000 7 H 1.734995 0.000000 8 C 2.183523 2.183528 0.000000 9 H 2.850668 2.262109 1.096470 0.000000 10 H 2.262149 2.850592 1.096472 1.734221 0.000000 11 C 3.410409 3.410463 1.556803 2.165598 2.165673 12 H 4.242801 3.871842 2.165637 2.240266 2.833425 13 H 3.872528 4.243111 2.165623 2.832788 2.240349 14 C 3.831076 3.831701 2.674604 3.391045 3.390553 15 H 4.737806 4.409545 3.410819 3.872990 4.243016 16 H 4.407608 4.737582 3.410037 4.242885 3.871369 11 12 13 14 15 11 C 0.000000 12 H 1.096471 0.000000 13 H 1.096472 1.734217 0.000000 14 C 1.548648 2.157452 2.157451 0.000000 15 H 2.183476 2.262072 2.850169 1.101669 0.000000 16 H 2.183557 2.851087 2.262188 1.101679 1.734990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669056 1.332191 -0.000106 2 6 0 -0.669211 1.332119 -0.000251 3 1 0 1.201512 2.283558 -0.000263 4 1 0 -1.201767 2.283430 -0.000523 5 6 0 -1.527244 0.101091 0.000193 6 1 0 -2.203961 0.153449 0.867949 7 1 0 -2.204636 0.153202 -0.867046 8 6 0 -0.778326 -1.254451 0.000103 9 1 0 -1.120278 -1.832070 -0.866887 10 1 0 -1.119817 -1.831986 0.867334 11 6 0 0.778477 -1.254359 -0.000403 12 1 0 1.119988 -1.831248 -0.868054 13 1 0 1.120531 -1.832558 0.866163 14 6 0 1.527226 0.101254 0.000388 15 1 0 2.204910 0.153673 -0.866603 16 1 0 2.203647 0.153481 0.868387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634096 4.3989059 2.3670734 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9445159073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 1.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\product 631G OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000004 0.000004 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=19626819. 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) = -234.632794148 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0103 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 -0.003329373 0.005222656 -0.000000837 2 6 0.002856631 -0.005496777 -0.000001667 3 1 0.000027448 0.000325053 0.000002372 4 1 0.000295247 -0.000138517 0.000001924 5 6 -0.003100557 0.000910781 0.000002823 6 1 0.000751685 -0.000760788 0.000219691 7 1 0.000750721 -0.000763071 -0.000217523 8 6 0.001469606 0.004024890 -0.000008018 9 1 -0.000418565 -0.000774130 -0.000146704 10 1 -0.000424957 -0.000778812 0.000142769 11 6 0.004225587 -0.000731163 0.000008534 12 1 -0.000888722 0.000022492 -0.000141187 13 1 -0.000878406 0.000022517 0.000147913 14 6 -0.000768565 -0.003149608 -0.000005497 15 1 -0.000280830 0.001029597 -0.000220792 16 1 -0.000286949 0.001034881 0.000216199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005496777 RMS 0.001723809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006138297 RMS 0.000812340 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.20D-03 DEPred=-1.18D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1507D-01 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03819 0.03919 0.04558 0.04979 0.05188 Eigenvalues --- 0.06025 0.06350 0.06727 0.09591 0.10185 Eigenvalues --- 0.10189 0.10566 0.10678 0.11311 0.12799 Eigenvalues --- 0.13362 0.15946 0.16000 0.21338 0.21962 Eigenvalues --- 0.21993 0.33726 0.33750 0.36485 0.37168 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38690 0.42804 0.44273 0.46462 Eigenvalues --- 0.46472 0.61278 RFO step: Lambda=-1.60684307D-04 EMin= 2.15273801D-02 Quartic linear search produced a step of -0.02923. Iteration 1 RMS(Cart)= 0.00319131 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52896 -0.00614 -0.00134 -0.00887 -0.01021 2.51874 R2 2.06024 -0.00029 -0.00019 -0.00016 -0.00035 2.05990 R3 2.83564 0.00025 0.00015 0.00037 0.00052 2.83616 R4 2.06024 -0.00029 -0.00019 -0.00016 -0.00035 2.05990 R5 2.83563 0.00025 0.00015 0.00038 0.00052 2.83615 R6 2.08186 -0.00082 0.00020 -0.00275 -0.00255 2.07931 R7 2.08186 -0.00082 0.00020 -0.00275 -0.00255 2.07930 R8 2.92656 0.00153 0.00001 0.00456 0.00457 2.93113 R9 2.07203 -0.00065 0.00013 -0.00206 -0.00193 2.07010 R10 2.07203 -0.00066 0.00013 -0.00206 -0.00193 2.07010 R11 2.94193 0.00178 0.00004 0.00542 0.00546 2.94739 R12 2.07203 -0.00066 0.00013 -0.00206 -0.00193 2.07010 R13 2.07203 -0.00066 0.00013 -0.00206 -0.00193 2.07010 R14 2.92652 0.00154 0.00001 0.00458 0.00459 2.93112 R15 2.08185 -0.00082 0.00020 -0.00275 -0.00255 2.07930 R16 2.08187 -0.00082 0.00020 -0.00275 -0.00255 2.07932 A1 2.08109 -0.00049 -0.00029 -0.00026 -0.00055 2.08054 A2 2.17956 0.00068 0.00031 0.00038 0.00068 2.18025 A3 2.02253 -0.00019 -0.00001 -0.00012 -0.00013 2.02240 A4 2.08109 -0.00049 -0.00029 -0.00026 -0.00055 2.08054 A5 2.17956 0.00068 0.00031 0.00038 0.00068 2.18025 A6 2.02253 -0.00020 -0.00001 -0.00012 -0.00014 2.02240 A7 1.88861 -0.00008 0.00020 -0.00094 -0.00074 1.88787 A8 1.88868 -0.00008 0.00021 -0.00095 -0.00074 1.88793 A9 2.02813 0.00047 -0.00035 0.00284 0.00250 2.03063 A10 1.81328 0.00051 -0.00109 0.00972 0.00863 1.82190 A11 1.91633 -0.00040 0.00047 -0.00488 -0.00441 1.91192 A12 1.91634 -0.00040 0.00046 -0.00485 -0.00439 1.91195 A13 1.88634 0.00030 0.00005 -0.00027 -0.00023 1.88611 A14 1.88639 0.00030 0.00005 -0.00026 -0.00022 1.88617 A15 2.07549 -0.00116 0.00004 -0.00322 -0.00318 2.07231 A16 1.82429 0.00016 -0.00086 0.00836 0.00750 1.83180 A17 1.88772 0.00028 0.00029 -0.00148 -0.00120 1.88651 A18 1.88781 0.00028 0.00029 -0.00148 -0.00120 1.88662 A19 1.88777 0.00028 0.00029 -0.00148 -0.00119 1.88657 A20 1.88775 0.00028 0.00029 -0.00148 -0.00119 1.88655 A21 2.07549 -0.00116 0.00004 -0.00322 -0.00318 2.07231 A22 1.82429 0.00016 -0.00086 0.00836 0.00750 1.83179 A23 1.88638 0.00030 0.00005 -0.00027 -0.00023 1.88615 A24 1.88637 0.00030 0.00005 -0.00027 -0.00023 1.88614 A25 2.02814 0.00047 -0.00035 0.00284 0.00249 2.03063 A26 1.88863 -0.00008 0.00020 -0.00094 -0.00074 1.88789 A27 1.88863 -0.00008 0.00020 -0.00094 -0.00073 1.88790 A28 1.91629 -0.00040 0.00047 -0.00488 -0.00441 1.91188 A29 1.91639 -0.00040 0.00047 -0.00486 -0.00439 1.91200 A30 1.81327 0.00051 -0.00109 0.00972 0.00863 1.82190 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D3 3.14149 0.00000 0.00000 0.00001 0.00002 3.14151 D4 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D5 0.00083 0.00000 0.00000 0.00008 0.00008 0.00090 D6 2.16512 -0.00026 0.00053 -0.00512 -0.00459 2.16053 D7 -2.16360 0.00026 -0.00053 0.00524 0.00471 -2.15889 D8 -3.14086 0.00000 0.00000 0.00008 0.00008 -3.14078 D9 -0.97657 -0.00026 0.00053 -0.00511 -0.00458 -0.98115 D10 0.97789 0.00026 -0.00053 0.00525 0.00472 0.98261 D11 2.16377 -0.00026 0.00054 -0.00521 -0.00467 2.15909 D12 -2.16493 0.00026 -0.00053 0.00514 0.00461 -2.16032 D13 -0.00055 0.00000 0.00000 -0.00002 -0.00002 -0.00057 D14 -0.97762 -0.00026 0.00053 -0.00522 -0.00468 -0.98231 D15 0.97686 0.00025 -0.00053 0.00514 0.00460 0.98147 D16 3.14125 0.00000 0.00000 -0.00003 -0.00003 3.14122 D17 -2.15897 0.00024 -0.00047 0.00467 0.00420 -2.15477 D18 2.15918 -0.00024 0.00048 -0.00477 -0.00429 2.15489 D19 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D20 1.97428 0.00032 -0.00087 0.00782 0.00695 1.98122 D21 0.00924 -0.00016 0.00008 -0.00163 -0.00154 0.00769 D22 -2.14992 0.00008 -0.00040 0.00309 0.00270 -2.14723 D23 -0.00892 0.00016 -0.00008 0.00154 0.00146 -0.00746 D24 -1.97396 -0.00032 0.00087 -0.00790 -0.00703 -1.98099 D25 2.15007 -0.00008 0.00040 -0.00319 -0.00279 2.14727 D26 -2.15753 0.00023 -0.00036 0.00425 0.00389 -2.15363 D27 2.15926 -0.00023 0.00035 -0.00401 -0.00365 2.15561 D28 0.00088 0.00000 0.00000 0.00013 0.00013 0.00100 D29 0.00078 0.00000 0.00000 0.00012 0.00012 0.00090 D30 -1.96561 -0.00046 0.00071 -0.00814 -0.00743 -1.97304 D31 2.15919 -0.00023 0.00035 -0.00400 -0.00365 2.15554 D32 1.96720 0.00046 -0.00071 0.00837 0.00766 1.97485 D33 0.00080 0.00000 0.00000 0.00011 0.00011 0.00091 D34 -2.15759 0.00023 -0.00036 0.00425 0.00389 -2.15370 D35 -0.00127 0.00000 0.00000 -0.00014 -0.00014 -0.00141 D36 -2.15122 0.00008 -0.00039 0.00301 0.00262 -2.14860 D37 2.14877 -0.00008 0.00040 -0.00327 -0.00287 2.14590 D38 2.15782 -0.00024 0.00048 -0.00485 -0.00438 2.15344 D39 0.00786 -0.00016 0.00008 -0.00170 -0.00162 0.00624 D40 -1.97533 -0.00032 0.00087 -0.00798 -0.00711 -1.98244 D41 -2.16033 0.00024 -0.00047 0.00458 0.00411 -2.15622 D42 1.97290 0.00032 -0.00087 0.00773 0.00687 1.97977 D43 -0.01029 0.00016 -0.00008 0.00146 0.00138 -0.00891 Item Value Threshold Converged? Maximum Force 0.006138 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.010280 0.001800 NO RMS Displacement 0.003193 0.001200 NO Predicted change in Energy=-8.205391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153370 0.813751 0.000005 2 6 0 -0.513021 1.968066 -0.000696 3 1 0 -0.404714 -0.122599 0.000597 4 1 0 -1.602967 1.953000 -0.000655 5 6 0 0.123225 3.327357 -0.001808 6 1 0 -0.256984 3.883395 -0.871853 7 1 0 -0.257556 3.885162 0.866849 8 6 0 1.673937 3.361557 -0.001359 9 1 0 2.000644 3.943936 0.867037 10 1 0 2.001237 3.942357 -0.870589 11 6 0 2.453733 2.010795 0.000231 12 1 0 3.119898 2.003576 0.869822 13 1 0 3.121918 2.002723 -0.867800 14 6 0 1.648667 0.685006 -0.000061 15 1 0 1.940701 0.076871 0.869185 16 1 0 1.940659 0.077132 -0.869514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332862 0.000000 3 H 1.090050 2.093469 0.000000 4 H 2.093468 1.090050 2.396648 0.000000 5 C 2.513787 1.500827 3.490117 2.206490 0.000000 6 H 3.217334 2.119659 4.102558 2.509399 1.100325 7 H 3.217739 2.119706 4.102949 2.509172 1.100320 8 C 2.967059 2.593184 4.057109 3.566810 1.551089 9 H 3.736606 3.312934 4.803454 4.207461 2.158649 10 H 3.736405 3.313010 4.803273 4.207685 2.158688 11 C 2.593181 2.967062 3.566804 4.057112 2.676679 12 H 3.312484 3.735929 4.207025 4.802680 3.390012 13 H 3.313460 3.737092 4.208116 4.804056 3.390687 14 C 1.500829 2.513790 2.206490 3.490119 3.051064 15 H 2.119675 3.217774 2.509025 4.102934 3.824593 16 H 2.119687 3.217301 2.509534 4.102570 3.823603 6 7 8 9 10 6 H 0.000000 7 H 1.738702 0.000000 8 C 2.181405 2.181423 0.000000 9 H 2.850313 2.258964 1.095451 0.000000 10 H 2.258990 2.850281 1.095452 1.737627 0.000000 11 C 3.408100 3.408132 1.559694 2.166490 2.166567 12 H 4.239160 3.866208 2.166535 2.240030 2.835367 13 H 3.867030 4.239508 2.166519 2.834648 2.240115 14 C 3.823770 3.824423 2.676671 3.390630 3.390053 15 H 4.727648 4.397206 3.408544 3.867530 4.239394 16 H 4.395142 4.727388 3.407680 4.239266 3.865700 11 12 13 14 15 11 C 0.000000 12 H 1.095452 0.000000 13 H 1.095452 1.737624 0.000000 14 C 1.551080 2.158667 2.158661 0.000000 15 H 2.181363 2.258915 2.849789 1.100319 0.000000 16 H 2.181457 2.850803 2.259043 1.100327 1.738700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666388 1.333277 -0.000106 2 6 0 -0.666474 1.333236 -0.000267 3 1 0 1.198253 2.284764 -0.000284 4 1 0 -1.198395 2.284692 -0.000582 5 6 0 -1.525537 0.102589 0.000198 6 1 0 -2.197747 0.153778 0.869811 7 1 0 -2.198438 0.153519 -0.868891 8 6 0 -0.779805 -1.257470 0.000129 9 1 0 -1.120247 -1.831530 -0.868529 10 1 0 -1.119707 -1.831383 0.869098 11 6 0 0.779889 -1.257419 -0.000452 12 1 0 1.119783 -1.830662 -0.869865 13 1 0 1.120408 -1.832114 0.867758 14 6 0 1.525527 0.102680 0.000424 15 1 0 2.198767 0.153901 -0.868383 16 1 0 2.197396 0.153677 0.870316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5515041 4.4088670 2.3672917 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9748215966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 1.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\product 631G OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.632885788 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0103 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 -0.000269035 0.000435030 0.000003267 2 6 0.000241604 -0.000451464 -0.000004174 3 1 0.000144020 0.000016854 0.000002385 4 1 0.000086551 0.000116428 0.000001055 5 6 -0.001197661 0.000361350 0.000003482 6 1 0.000054560 -0.000029936 0.000128062 7 1 0.000054686 -0.000031542 -0.000126986 8 6 0.000507620 0.001183688 -0.000005878 9 1 -0.000127578 -0.000125626 -0.000068439 10 1 -0.000134894 -0.000130754 0.000062484 11 6 0.001281593 -0.000148342 0.000006138 12 1 -0.000182958 -0.000049965 -0.000060738 13 1 -0.000171030 -0.000049553 0.000069971 14 6 -0.000289174 -0.001222330 -0.000004397 15 1 0.000003926 0.000060129 -0.000130619 16 1 -0.000002229 0.000066034 0.000124385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281593 RMS 0.000389046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141077 RMS 0.000197453 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.16D-05 DEPred=-8.21D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 1.4270D+00 1.0604D-01 Trust test= 1.12D+00 RLast= 3.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03827 0.03938 0.04579 0.04955 0.04986 Eigenvalues --- 0.06037 0.06399 0.06740 0.09562 0.10147 Eigenvalues --- 0.10190 0.10474 0.10675 0.11304 0.12791 Eigenvalues --- 0.13342 0.15968 0.16000 0.21977 0.21997 Eigenvalues --- 0.22649 0.32964 0.33726 0.33851 0.37081 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37512 0.42805 0.43937 0.46463 Eigenvalues --- 0.46481 0.63432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.49678284D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13561 -0.13561 Iteration 1 RMS(Cart)= 0.00082746 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51874 -0.00011 -0.00139 0.00067 -0.00072 2.51803 R2 2.05990 -0.00009 -0.00005 -0.00019 -0.00024 2.05965 R3 2.83616 0.00010 0.00007 0.00039 0.00046 2.83661 R4 2.05990 -0.00009 -0.00005 -0.00019 -0.00024 2.05965 R5 2.83615 0.00010 0.00007 0.00039 0.00046 2.83661 R6 2.07931 -0.00014 -0.00035 -0.00027 -0.00061 2.07870 R7 2.07930 -0.00014 -0.00035 -0.00027 -0.00061 2.07869 R8 2.93113 0.00081 0.00062 0.00213 0.00275 2.93388 R9 2.07010 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R10 2.07010 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R11 2.94739 0.00114 0.00074 0.00299 0.00373 2.95112 R12 2.07010 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R13 2.07010 -0.00016 -0.00026 -0.00035 -0.00061 2.06949 R14 2.93112 0.00082 0.00062 0.00214 0.00276 2.93388 R15 2.07930 -0.00014 -0.00035 -0.00027 -0.00062 2.07869 R16 2.07932 -0.00014 -0.00035 -0.00027 -0.00062 2.07870 A1 2.08054 -0.00004 -0.00007 0.00052 0.00045 2.08099 A2 2.18025 0.00033 0.00009 0.00114 0.00124 2.18149 A3 2.02240 -0.00028 -0.00002 -0.00167 -0.00168 2.02071 A4 2.08054 -0.00004 -0.00007 0.00052 0.00045 2.08099 A5 2.18025 0.00033 0.00009 0.00115 0.00124 2.18149 A6 2.02240 -0.00028 -0.00002 -0.00167 -0.00168 2.02071 A7 1.88787 0.00010 -0.00010 0.00068 0.00058 1.88844 A8 1.88793 0.00010 -0.00010 0.00069 0.00059 1.88852 A9 2.03063 -0.00025 0.00034 -0.00142 -0.00108 2.02955 A10 1.82190 -0.00005 0.00117 -0.00036 0.00081 1.82272 A11 1.91192 0.00006 -0.00060 0.00026 -0.00034 1.91158 A12 1.91195 0.00006 -0.00059 0.00026 -0.00034 1.91161 A13 1.88611 -0.00002 -0.00003 -0.00058 -0.00061 1.88550 A14 1.88617 -0.00002 -0.00003 -0.00058 -0.00061 1.88555 A15 2.07231 -0.00008 -0.00043 0.00027 -0.00016 2.07215 A16 1.83180 0.00004 0.00102 0.00081 0.00183 1.83362 A17 1.88651 0.00005 -0.00016 0.00008 -0.00009 1.88643 A18 1.88662 0.00005 -0.00016 0.00009 -0.00007 1.88655 A19 1.88657 0.00005 -0.00016 0.00009 -0.00007 1.88650 A20 1.88655 0.00005 -0.00016 0.00008 -0.00008 1.88647 A21 2.07231 -0.00008 -0.00043 0.00027 -0.00016 2.07215 A22 1.83179 0.00004 0.00102 0.00081 0.00183 1.83362 A23 1.88615 -0.00002 -0.00003 -0.00058 -0.00061 1.88554 A24 1.88614 -0.00002 -0.00003 -0.00058 -0.00062 1.88552 A25 2.03063 -0.00025 0.00034 -0.00142 -0.00108 2.02955 A26 1.88789 0.00010 -0.00010 0.00068 0.00058 1.88847 A27 1.88790 0.00010 -0.00010 0.00069 0.00059 1.88849 A28 1.91188 0.00006 -0.00060 0.00025 -0.00035 1.91153 A29 1.91200 0.00006 -0.00060 0.00026 -0.00034 1.91166 A30 1.82190 -0.00005 0.00117 -0.00035 0.00082 1.82271 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14138 D3 3.14151 0.00000 0.00000 0.00001 0.00002 3.14153 D4 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D5 0.00090 0.00000 0.00001 0.00008 0.00009 0.00100 D6 2.16053 -0.00002 -0.00062 -0.00006 -0.00068 2.15985 D7 -2.15889 0.00002 0.00064 0.00021 0.00084 -2.15805 D8 -3.14078 0.00000 0.00001 0.00009 0.00010 -3.14068 D9 -0.98115 -0.00002 -0.00062 -0.00005 -0.00068 -0.98182 D10 0.98261 0.00002 0.00064 0.00021 0.00085 0.98346 D11 2.15909 -0.00002 -0.00063 -0.00015 -0.00079 2.15831 D12 -2.16032 0.00002 0.00063 0.00011 0.00073 -2.15959 D13 -0.00057 0.00000 0.00000 -0.00002 -0.00002 -0.00059 D14 -0.98231 -0.00002 -0.00064 -0.00015 -0.00079 -0.98310 D15 0.98147 0.00002 0.00062 0.00010 0.00073 0.98219 D16 3.14122 0.00000 0.00000 -0.00002 -0.00003 3.14119 D17 -2.15477 0.00001 0.00057 0.00013 0.00070 -2.15407 D18 2.15489 -0.00001 -0.00058 -0.00024 -0.00082 2.15407 D19 -0.00003 0.00000 -0.00001 -0.00007 -0.00007 -0.00011 D20 1.98122 0.00002 0.00094 0.00006 0.00101 1.98223 D21 0.00769 -0.00001 -0.00021 -0.00030 -0.00051 0.00718 D22 -2.14723 0.00000 0.00037 -0.00013 0.00023 -2.14699 D23 -0.00746 0.00001 0.00020 0.00021 0.00041 -0.00705 D24 -1.98099 -0.00002 -0.00095 -0.00016 -0.00111 -1.98210 D25 2.14727 0.00000 -0.00038 0.00001 -0.00036 2.14691 D26 -2.15363 0.00005 0.00053 0.00066 0.00119 -2.15244 D27 2.15561 -0.00004 -0.00050 -0.00037 -0.00086 2.15475 D28 0.00100 0.00000 0.00002 0.00016 0.00017 0.00118 D29 0.00090 0.00000 0.00002 0.00014 0.00016 0.00106 D30 -1.97304 -0.00009 -0.00101 -0.00089 -0.00189 -1.97493 D31 2.15554 -0.00004 -0.00049 -0.00036 -0.00086 2.15468 D32 1.97485 0.00010 0.00104 0.00117 0.00221 1.97706 D33 0.00091 0.00000 0.00002 0.00014 0.00016 0.00107 D34 -2.15370 0.00005 0.00053 0.00066 0.00119 -2.15250 D35 -0.00141 0.00000 -0.00002 -0.00016 -0.00018 -0.00159 D36 -2.14860 0.00000 0.00035 -0.00023 0.00013 -2.14848 D37 2.14590 -0.00001 -0.00039 -0.00008 -0.00047 2.14543 D38 2.15344 -0.00002 -0.00059 -0.00034 -0.00093 2.15251 D39 0.00624 -0.00001 -0.00022 -0.00040 -0.00062 0.00562 D40 -1.98244 -0.00002 -0.00096 -0.00026 -0.00122 -1.98366 D41 -2.15622 0.00001 0.00056 0.00003 0.00059 -2.15563 D42 1.97977 0.00001 0.00093 -0.00003 0.00090 1.98067 D43 -0.00891 0.00001 0.00019 0.00011 0.00030 -0.00861 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-6.545696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153545 0.814070 0.000010 2 6 0 -0.512656 1.968057 -0.000664 3 1 0 -0.404057 -0.122418 0.000623 4 1 0 -1.602481 1.953481 -0.000570 5 6 0 0.122011 3.328354 -0.001809 6 1 0 -0.257839 3.883965 -0.871872 7 1 0 -0.258368 3.885767 0.866863 8 6 0 1.674173 3.362834 -0.001398 9 1 0 2.000087 3.944597 0.867300 10 1 0 2.000639 3.942890 -0.871031 11 6 0 2.454957 2.010364 0.000291 12 1 0 3.120021 2.002774 0.870313 13 1 0 3.122247 2.001929 -0.868016 14 6 0 1.648922 0.683453 -0.000108 15 1 0 1.940813 0.075780 0.869097 16 1 0 1.940733 0.076190 -0.869637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332483 0.000000 3 H 1.089922 2.093295 0.000000 4 H 2.093295 1.089922 2.396994 0.000000 5 C 2.514483 1.501070 3.490643 2.205482 0.000000 6 H 3.217712 2.120056 4.102894 2.508784 1.099999 7 H 3.218141 2.120112 4.103310 2.508548 1.099995 8 C 2.967914 2.593767 4.057835 3.566895 1.552545 9 H 3.736591 3.312695 4.803296 4.206690 2.159230 10 H 3.736306 3.312726 4.803028 4.206890 2.159269 11 C 2.593765 2.967914 3.566892 4.057836 2.679503 12 H 3.312163 3.735793 4.206177 4.802384 3.392024 13 H 3.313257 3.737107 4.207399 4.803943 3.392806 14 C 1.501071 2.514484 2.205482 3.490643 3.054008 15 H 2.120074 3.218185 2.508376 4.103294 3.826978 16 H 2.120093 3.217669 2.508951 4.102909 3.825891 6 7 8 9 10 6 H 0.000000 7 H 1.738735 0.000000 8 C 2.182195 2.182213 0.000000 9 H 2.850724 2.259221 1.095128 0.000000 10 H 2.259246 2.850728 1.095128 1.738332 0.000000 11 C 3.410324 3.410310 1.561666 2.167918 2.168009 12 H 4.240758 3.867711 2.167976 2.241637 2.837137 13 H 3.868728 4.241133 2.167950 2.836287 2.241728 14 C 3.826093 3.826775 2.679500 3.392753 3.392071 15 H 4.729410 4.399138 3.410804 3.869271 4.241010 16 H 4.396916 4.729096 3.409827 4.240878 3.867164 11 12 13 14 15 11 C 0.000000 12 H 1.095128 0.000000 13 H 1.095128 1.738331 0.000000 14 C 1.552541 2.159252 2.159243 0.000000 15 H 2.182151 2.259167 2.850158 1.099993 0.000000 16 H 2.182253 2.851293 2.259303 1.100001 1.738735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666226 1.333083 -0.000107 2 6 0 -0.666257 1.333068 -0.000292 3 1 0 1.198471 2.284211 -0.000303 4 1 0 -1.198522 2.284186 -0.000655 5 6 0 -1.527006 0.103303 0.000203 6 1 0 -2.198663 0.154406 0.869837 7 1 0 -2.199368 0.154098 -0.868899 8 6 0 -0.780818 -1.258167 0.000167 9 1 0 -1.121136 -1.831222 -0.868796 10 1 0 -1.120503 -1.830982 0.869536 11 6 0 0.780848 -1.258148 -0.000516 12 1 0 1.120500 -1.830256 -0.870364 13 1 0 1.121224 -1.831897 0.867966 14 6 0 1.527002 0.103336 0.000469 15 1 0 2.199770 0.154438 -0.868298 16 1 0 2.198253 0.154168 0.870436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5503367 4.4024987 2.3651966 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8956007088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 1.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\product 631G OPT_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.632893131 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0103 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 0.000170851 -0.000092014 0.000004162 2 6 0.000005519 0.000193687 -0.000003507 3 1 -0.000034856 -0.000010869 0.000002407 4 1 -0.000026776 -0.000024681 0.000000469 5 6 -0.000200059 -0.000132731 0.000005406 6 1 -0.000027706 0.000040322 0.000001329 7 1 -0.000028662 0.000037800 -0.000000224 8 6 0.000074897 0.000200520 -0.000006277 9 1 0.000021591 -0.000009578 0.000001204 10 1 0.000014230 -0.000016195 -0.000008552 11 6 0.000212249 -0.000033856 0.000005056 12 1 -0.000009569 0.000021727 0.000010380 13 1 0.000004829 0.000021985 0.000000585 14 6 -0.000216169 -0.000108555 -0.000005085 15 1 0.000023358 -0.000046828 -0.000004446 16 1 0.000016275 -0.000040735 -0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216169 RMS 0.000078766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206965 RMS 0.000044226 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.34D-06 DEPred=-6.55D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-03 DXNew= 1.4270D+00 2.7142D-02 Trust test= 1.12D+00 RLast= 9.05D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02149 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.03830 0.03941 0.04584 0.04993 0.05012 Eigenvalues --- 0.06040 0.06404 0.06744 0.09555 0.10142 Eigenvalues --- 0.10214 0.10520 0.10664 0.11295 0.12784 Eigenvalues --- 0.13338 0.16000 0.16282 0.21979 0.21998 Eigenvalues --- 0.22088 0.29033 0.33726 0.33943 0.36832 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37258 0.42814 0.43750 0.46464 Eigenvalues --- 0.46630 0.64866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.09748636D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17061 -0.18872 0.01811 Iteration 1 RMS(Cart)= 0.00025232 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51803 0.00014 0.00006 0.00009 0.00016 2.51818 R2 2.05965 0.00003 -0.00003 0.00012 0.00009 2.05974 R3 2.83661 -0.00006 0.00007 -0.00018 -0.00011 2.83650 R4 2.05965 0.00003 -0.00003 0.00012 0.00009 2.05974 R5 2.83661 -0.00006 0.00007 -0.00018 -0.00011 2.83650 R6 2.07870 0.00003 -0.00006 0.00010 0.00004 2.07874 R7 2.07869 0.00003 -0.00006 0.00010 0.00004 2.07873 R8 2.93388 0.00021 0.00039 0.00031 0.00070 2.93458 R9 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R10 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R11 2.95112 0.00019 0.00054 0.00018 0.00071 2.95183 R12 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R13 2.06949 0.00000 -0.00007 0.00004 -0.00003 2.06946 R14 2.93388 0.00021 0.00039 0.00031 0.00070 2.93458 R15 2.07869 0.00003 -0.00006 0.00010 0.00004 2.07873 R16 2.07870 0.00003 -0.00006 0.00010 0.00004 2.07874 A1 2.08099 -0.00005 0.00009 -0.00032 -0.00023 2.08075 A2 2.18149 0.00005 0.00020 0.00001 0.00021 2.18169 A3 2.02071 0.00000 -0.00028 0.00031 0.00002 2.02074 A4 2.08099 -0.00005 0.00009 -0.00032 -0.00023 2.08075 A5 2.18149 0.00005 0.00020 0.00001 0.00021 2.18169 A6 2.02071 0.00000 -0.00028 0.00031 0.00002 2.02074 A7 1.88844 0.00001 0.00011 0.00001 0.00012 1.88856 A8 1.88852 0.00001 0.00011 0.00001 0.00013 1.88865 A9 2.02955 -0.00003 -0.00023 0.00009 -0.00013 2.02942 A10 1.82272 -0.00003 -0.00002 -0.00021 -0.00023 1.82249 A11 1.91158 0.00002 0.00002 0.00002 0.00004 1.91162 A12 1.91161 0.00002 0.00002 0.00003 0.00005 1.91166 A13 1.88550 0.00002 -0.00010 0.00024 0.00014 1.88565 A14 1.88555 0.00002 -0.00010 0.00025 0.00015 1.88570 A15 2.07215 -0.00002 0.00003 -0.00010 -0.00007 2.07207 A16 1.83362 0.00000 0.00018 0.00004 0.00022 1.83384 A17 1.88643 -0.00001 0.00001 -0.00021 -0.00021 1.88622 A18 1.88655 -0.00001 0.00001 -0.00020 -0.00019 1.88636 A19 1.88650 -0.00001 0.00001 -0.00020 -0.00019 1.88631 A20 1.88647 -0.00001 0.00001 -0.00021 -0.00021 1.88626 A21 2.07215 -0.00002 0.00003 -0.00010 -0.00007 2.07207 A22 1.83362 0.00000 0.00018 0.00005 0.00022 1.83384 A23 1.88554 0.00002 -0.00010 0.00025 0.00015 1.88568 A24 1.88552 0.00002 -0.00010 0.00024 0.00014 1.88567 A25 2.02955 -0.00003 -0.00023 0.00009 -0.00014 2.02942 A26 1.88847 0.00001 0.00011 0.00001 0.00012 1.88859 A27 1.88849 0.00001 0.00011 0.00002 0.00013 1.88862 A28 1.91153 0.00002 0.00002 0.00002 0.00004 1.91157 A29 1.91166 0.00002 0.00002 0.00003 0.00006 1.91172 A30 1.82271 -0.00003 -0.00002 -0.00021 -0.00022 1.82249 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14138 0.00000 0.00000 0.00002 0.00002 -3.14136 D3 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D4 0.00013 0.00000 0.00000 0.00002 0.00002 0.00014 D5 0.00100 0.00000 0.00001 0.00009 0.00010 0.00110 D6 2.15985 0.00001 -0.00003 0.00019 0.00016 2.16001 D7 -2.15805 -0.00001 0.00006 -0.00004 0.00002 -2.15803 D8 -3.14068 0.00000 0.00002 0.00008 0.00010 -3.14058 D9 -0.98182 0.00001 -0.00003 0.00019 0.00015 -0.98167 D10 0.98346 -0.00001 0.00006 -0.00004 0.00002 0.98348 D11 2.15831 0.00001 -0.00005 0.00008 0.00004 2.15834 D12 -2.15959 -0.00001 0.00004 -0.00015 -0.00010 -2.15969 D13 -0.00059 0.00000 0.00000 -0.00002 -0.00002 -0.00061 D14 -0.98310 0.00001 -0.00005 0.00010 0.00005 -0.98305 D15 0.98219 -0.00001 0.00004 -0.00013 -0.00009 0.98210 D16 3.14119 0.00000 0.00000 0.00000 -0.00001 3.14118 D17 -2.15407 0.00001 0.00004 0.00008 0.00013 -2.15394 D18 2.15407 -0.00001 -0.00006 -0.00021 -0.00027 2.15379 D19 -0.00011 0.00000 -0.00001 -0.00008 -0.00009 -0.00019 D20 1.98223 0.00000 0.00005 -0.00002 0.00003 1.98226 D21 0.00718 -0.00002 -0.00006 -0.00031 -0.00037 0.00681 D22 -2.14699 -0.00001 -0.00001 -0.00018 -0.00019 -2.14718 D23 -0.00705 0.00002 0.00004 0.00020 0.00024 -0.00681 D24 -1.98210 0.00000 -0.00006 -0.00010 -0.00016 -1.98226 D25 2.14691 0.00001 -0.00001 0.00004 0.00003 2.14694 D26 -2.15244 0.00000 0.00013 0.00009 0.00023 -2.15222 D27 2.15475 0.00001 -0.00008 0.00025 0.00016 2.15491 D28 0.00118 0.00000 0.00003 0.00018 0.00020 0.00138 D29 0.00106 0.00000 0.00003 0.00016 0.00018 0.00125 D30 -1.97493 0.00001 -0.00019 0.00031 0.00012 -1.97481 D31 2.15468 0.00001 -0.00008 0.00024 0.00016 2.15484 D32 1.97706 -0.00001 0.00024 0.00000 0.00024 1.97730 D33 0.00107 0.00000 0.00002 0.00016 0.00018 0.00125 D34 -2.15250 0.00000 0.00013 0.00009 0.00022 -2.15228 D35 -0.00159 0.00000 -0.00003 -0.00018 -0.00021 -0.00179 D36 -2.14848 -0.00001 -0.00003 -0.00028 -0.00030 -2.14878 D37 2.14543 0.00000 -0.00003 -0.00006 -0.00009 2.14534 D38 2.15251 -0.00001 -0.00008 -0.00032 -0.00040 2.15211 D39 0.00562 -0.00002 -0.00008 -0.00042 -0.00049 0.00513 D40 -1.98366 -0.00001 -0.00008 -0.00020 -0.00028 -1.98394 D41 -2.15563 0.00001 0.00003 -0.00002 0.00000 -2.15562 D42 1.98067 0.00000 0.00003 -0.00012 -0.00009 1.98058 D43 -0.00861 0.00001 0.00003 0.00010 0.00012 -0.00849 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.989012D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5011 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5011 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.1 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5525 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0951 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5617 -DE/DX = 0.0002 ! ! R12 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5525 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.1 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2317 -DE/DX = 0.0 ! ! A2 A(2,1,14) 124.9899 -DE/DX = 0.0 ! ! A3 A(3,1,14) 115.7784 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.2317 -DE/DX = 0.0 ! ! A5 A(1,2,5) 124.9899 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.7784 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.1998 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.2044 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.2847 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.4339 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.5254 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5271 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0314 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.0343 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.7254 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.0589 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.0843 -DE/DX = 0.0 ! ! A18 A(10,8,11) 108.0913 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.0887 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.0868 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.7254 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.0588 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0333 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0326 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.2847 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.2015 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.2024 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.5227 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.5301 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.4338 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9876 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.9961 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 0.0073 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 0.0571 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 123.7505 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -123.6469 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -179.9477 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -56.2544 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 56.3482 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 123.6619 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -123.7353 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -0.0337 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -56.3273 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 56.2755 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 179.9771 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -123.4191 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 123.4189 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) -0.0061 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 113.5735 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.4114 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -123.0136 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -0.404 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -113.5661 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 123.0089 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.3258 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.458 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 0.0674 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 0.0609 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -113.1552 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 123.4542 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 113.2773 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 0.0612 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.3294 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -0.091 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -123.0986 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.9239 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.3296 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.3221 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.6554 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -123.5084 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.4841 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.4934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153545 0.814070 0.000010 2 6 0 -0.512656 1.968057 -0.000664 3 1 0 -0.404057 -0.122418 0.000623 4 1 0 -1.602481 1.953481 -0.000570 5 6 0 0.122011 3.328354 -0.001809 6 1 0 -0.257839 3.883965 -0.871872 7 1 0 -0.258368 3.885767 0.866863 8 6 0 1.674173 3.362834 -0.001398 9 1 0 2.000087 3.944597 0.867300 10 1 0 2.000639 3.942890 -0.871031 11 6 0 2.454957 2.010364 0.000291 12 1 0 3.120021 2.002774 0.870313 13 1 0 3.122247 2.001929 -0.868016 14 6 0 1.648922 0.683453 -0.000108 15 1 0 1.940813 0.075780 0.869097 16 1 0 1.940733 0.076190 -0.869637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332483 0.000000 3 H 1.089922 2.093295 0.000000 4 H 2.093295 1.089922 2.396994 0.000000 5 C 2.514483 1.501070 3.490643 2.205482 0.000000 6 H 3.217712 2.120056 4.102894 2.508784 1.099999 7 H 3.218141 2.120112 4.103310 2.508548 1.099995 8 C 2.967914 2.593767 4.057835 3.566895 1.552545 9 H 3.736591 3.312695 4.803296 4.206690 2.159230 10 H 3.736306 3.312726 4.803028 4.206890 2.159269 11 C 2.593765 2.967914 3.566892 4.057836 2.679503 12 H 3.312163 3.735793 4.206177 4.802384 3.392024 13 H 3.313257 3.737107 4.207399 4.803943 3.392806 14 C 1.501071 2.514484 2.205482 3.490643 3.054008 15 H 2.120074 3.218185 2.508376 4.103294 3.826978 16 H 2.120093 3.217669 2.508951 4.102909 3.825891 6 7 8 9 10 6 H 0.000000 7 H 1.738735 0.000000 8 C 2.182195 2.182213 0.000000 9 H 2.850724 2.259221 1.095128 0.000000 10 H 2.259246 2.850728 1.095128 1.738332 0.000000 11 C 3.410324 3.410310 1.561666 2.167918 2.168009 12 H 4.240758 3.867711 2.167976 2.241637 2.837137 13 H 3.868728 4.241133 2.167950 2.836287 2.241728 14 C 3.826093 3.826775 2.679500 3.392753 3.392071 15 H 4.729410 4.399138 3.410804 3.869271 4.241010 16 H 4.396916 4.729096 3.409827 4.240878 3.867164 11 12 13 14 15 11 C 0.000000 12 H 1.095128 0.000000 13 H 1.095128 1.738331 0.000000 14 C 1.552541 2.159252 2.159243 0.000000 15 H 2.182151 2.259167 2.850158 1.099993 0.000000 16 H 2.182253 2.851293 2.259303 1.100001 1.738735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666226 1.333083 -0.000107 2 6 0 -0.666257 1.333068 -0.000292 3 1 0 1.198471 2.284211 -0.000303 4 1 0 -1.198522 2.284186 -0.000655 5 6 0 -1.527006 0.103303 0.000203 6 1 0 -2.198663 0.154406 0.869837 7 1 0 -2.199368 0.154098 -0.868899 8 6 0 -0.780818 -1.258167 0.000167 9 1 0 -1.121136 -1.831222 -0.868796 10 1 0 -1.120503 -1.830982 0.869536 11 6 0 0.780848 -1.258148 -0.000516 12 1 0 1.120500 -1.830256 -0.870364 13 1 0 1.121224 -1.831897 0.867966 14 6 0 1.527002 0.103336 0.000469 15 1 0 2.199770 0.154438 -0.868298 16 1 0 2.198253 0.154168 0.870436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5503367 4.4024987 2.3651966 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17976 -10.17976 -10.17812 -10.17795 -10.17209 Alpha occ. eigenvalues -- -10.17120 -0.81343 -0.73533 -0.73215 -0.61627 Alpha occ. eigenvalues -- -0.59474 -0.47864 -0.47823 -0.46447 -0.41771 Alpha occ. eigenvalues -- -0.40440 -0.37580 -0.37303 -0.36584 -0.31490 Alpha occ. eigenvalues -- -0.30668 -0.30123 -0.22941 Alpha virt. eigenvalues -- 0.04335 0.08125 0.10283 0.12700 0.13514 Alpha virt. eigenvalues -- 0.16056 0.16370 0.16512 0.20940 0.21512 Alpha virt. eigenvalues -- 0.21905 0.24233 0.25644 0.27348 0.28505 Alpha virt. eigenvalues -- 0.41521 0.50242 0.50323 0.50607 0.53367 Alpha virt. eigenvalues -- 0.59268 0.62087 0.62623 0.65895 0.66205 Alpha virt. eigenvalues -- 0.66340 0.68457 0.69149 0.69315 0.75357 Alpha virt. eigenvalues -- 0.75832 0.78518 0.80856 0.84479 0.87083 Alpha virt. eigenvalues -- 0.88776 0.88786 0.88791 0.91822 0.92568 Alpha virt. eigenvalues -- 0.92988 0.93648 0.96998 0.97611 1.11442 Alpha virt. eigenvalues -- 1.13075 1.13321 1.25173 1.27604 1.43136 Alpha virt. eigenvalues -- 1.50890 1.51225 1.56515 1.69435 1.70124 Alpha virt. eigenvalues -- 1.75799 1.83311 1.83988 1.88438 1.92484 Alpha virt. eigenvalues -- 1.94602 2.02750 2.04348 2.09483 2.11873 Alpha virt. eigenvalues -- 2.14704 2.14724 2.20442 2.25561 2.31495 Alpha virt. eigenvalues -- 2.31705 2.35386 2.52601 2.52878 2.53757 Alpha virt. eigenvalues -- 2.56112 2.61569 2.61672 2.65958 2.94053 Alpha virt. eigenvalues -- 3.07829 4.06968 4.20384 4.23021 4.40804 Alpha virt. eigenvalues -- 4.44216 4.69710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827518 0.722972 0.361543 -0.040578 -0.032852 -0.000704 2 C 0.722972 4.827517 -0.040578 0.361543 0.381577 -0.035881 3 H 0.361543 -0.040578 0.623975 -0.010978 0.006938 -0.000170 4 H -0.040578 0.361543 -0.010978 0.623975 -0.057918 -0.000908 5 C -0.032852 0.381577 0.006938 -0.057918 5.036411 0.369360 6 H -0.000704 -0.035881 -0.000170 -0.000908 0.369360 0.606965 7 H -0.000687 -0.035868 -0.000170 -0.000916 0.369348 -0.043901 8 C -0.012305 -0.035620 -0.000043 0.004687 0.356639 -0.034509 9 H 0.000617 0.001421 0.000006 -0.000133 -0.033912 0.004120 10 H 0.000617 0.001420 0.000006 -0.000133 -0.033903 -0.010935 11 C -0.035620 -0.012305 0.004687 -0.000043 -0.032931 0.002170 12 H 0.001412 0.000618 -0.000133 0.000006 0.002350 -0.000115 13 H 0.001429 0.000616 -0.000133 0.000006 0.002357 -0.000034 14 C 0.381577 -0.032852 -0.057918 0.006938 -0.029300 0.000645 15 H -0.035879 -0.000685 -0.000921 -0.000170 0.000644 -0.000025 16 H -0.035870 -0.000706 -0.000903 -0.000171 0.000646 0.000074 7 8 9 10 11 12 1 C -0.000687 -0.012305 0.000617 0.000617 -0.035620 0.001412 2 C -0.035868 -0.035620 0.001421 0.001420 -0.012305 0.000618 3 H -0.000170 -0.000043 0.000006 0.000006 0.004687 -0.000133 4 H -0.000916 0.004687 -0.000133 -0.000133 -0.000043 0.000006 5 C 0.369348 0.356639 -0.033912 -0.033903 -0.032931 0.002350 6 H -0.043901 -0.034509 0.004120 -0.010935 0.002170 -0.000115 7 H 0.606986 -0.034510 -0.010939 0.004120 0.002168 -0.000034 8 C -0.034510 4.996751 0.379569 0.379567 0.371363 -0.035784 9 H -0.010939 0.379569 0.602410 -0.040440 -0.035776 -0.012673 10 H 0.004120 0.379567 -0.040440 0.602423 -0.035791 0.004721 11 C 0.002168 0.371363 -0.035776 -0.035791 4.996751 0.379589 12 H -0.000034 -0.035784 -0.012673 0.004721 0.379589 0.602399 13 H -0.000115 -0.035783 0.004714 -0.012673 0.379547 -0.040440 14 C 0.000645 -0.032931 0.002357 0.002350 0.356640 -0.033916 15 H 0.000074 0.002175 -0.000035 -0.000115 -0.034505 -0.010940 16 H -0.000025 0.002162 -0.000115 -0.000033 -0.034514 0.004125 13 14 15 16 1 C 0.001429 0.381577 -0.035879 -0.035870 2 C 0.000616 -0.032852 -0.000685 -0.000706 3 H -0.000133 -0.057918 -0.000921 -0.000903 4 H 0.000006 0.006938 -0.000170 -0.000171 5 C 0.002357 -0.029300 0.000644 0.000646 6 H -0.000034 0.000645 -0.000025 0.000074 7 H -0.000115 0.000645 0.000074 -0.000025 8 C -0.035783 -0.032931 0.002175 0.002162 9 H 0.004714 0.002357 -0.000035 -0.000115 10 H -0.012673 0.002350 -0.000115 -0.000033 11 C 0.379547 0.356640 -0.034505 -0.034514 12 H -0.040440 -0.033916 -0.010940 0.004125 13 H 0.602435 -0.033900 0.004114 -0.010935 14 C -0.033900 5.036411 0.369358 0.369351 15 H 0.004114 0.369358 0.606983 -0.043901 16 H -0.010935 0.369351 -0.043901 0.606968 Mulliken charges: 1 1 C -0.103190 2 C -0.103189 3 H 0.114793 4 H 0.114793 5 C -0.305455 6 H 0.143849 7 H 0.143825 8 C -0.271429 9 H 0.138809 10 H 0.138798 11 C -0.271429 12 H 0.138814 13 H 0.138793 14 C -0.305455 15 H 0.143828 16 H 0.143846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011603 2 C 0.011604 5 C -0.017781 8 C 0.006178 11 C 0.006178 14 C -0.017781 Electronic spatial extent (au): = 577.7527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3498 Z= 0.0003 Tot= 0.3498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5337 YY= -37.6873 ZZ= -38.5930 XY= 0.0000 XZ= 0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0710 YY= -0.0827 ZZ= -0.9883 XY= 0.0000 XZ= 0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3232 ZZZ= 0.0023 XYY= 0.0000 XXY= 1.6830 XXZ= -0.0014 XZZ= 0.0000 YZZ= -3.3091 YYZ= -0.0012 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.8068 YYYY= -348.1587 ZZZZ= -66.4891 XXXY= 0.0000 XXXZ= -0.0016 YYYX= 0.0000 YYYZ= -0.0085 ZZZX= -0.0005 ZZZY= 0.0040 XXYY= -118.4554 XXZZ= -68.9109 YYZZ= -71.6438 XXYZ= -0.0009 YYXZ= 0.0039 ZZXY= 0.0001 N-N= 2.328956007088D+02 E-N=-1.008059823540D+03 KE= 2.322449796827D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H10|AAC211|24-Oc t-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.1535446598,0.8140699953,0.0000097274|C,-0.5126561952,1.968057 4799,-0.0006642226|H,-0.4040569394,-0.1224184074,0.0006226833|H,-1.602 481026,1.9534806815,-0.0005701172|C,0.1220111601,3.3283543472,-0.00180 93378|H,-0.2578390329,3.8839652264,-0.8718718291|H,-0.258368152,3.8857 674805,0.8668625199|C,1.6741731855,3.3628339494,-0.0013979213|H,2.0000 870172,3.9445966176,0.8673004215|H,2.0006387403,3.942890288,-0.8710306 015|C,2.4549565878,2.0103638968,0.000291417|H,3.120020845,2.0027737693 ,0.87031315|H,3.1222471593,2.0019289762,-0.8680159935|C,1.6489219533,0 .6834531072,-0.0001076058|H,1.9408134064,0.0757797572,0.8690974137|H,1 .9407326109,0.0761903148,-0.869637054||Version=EM64W-G09RevD.01|State= 1-A|HF=-234.6328931|RMSD=3.506e-009|RMSF=7.877e-005|Dipole=0.1191708,0 .0687978,-0.0001137|Quadrupole=0.152942,0.5818388,-0.7347808,-0.371374 3,0.0001215,-0.0008334|PG=C01 [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 14:04:39 2013.