Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1840. 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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_CYCLO_OPT.chk Default route: MaxDisk=10GB ----------------------------------- # opt=noeigen am1 geom=connectivity ----------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Cyclohexadiene Optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72316 3.13493 0.00023 C 0.72262 3.13493 0.00023 C 1.42131 4.32537 0.00023 C 0.69482 5.52786 0.00036 C -0.69515 5.52786 0.00048 C -1.4217 4.3254 0.00048 H 2.5201 4.34191 0.00008 H 1.0063 6.07978 0.86249 H -1.00647 6.0798 0.86265 H -2.52046 4.3421 0.00068 H -1.25489 2.20641 0.00003 H 1.25431 2.20638 0.00023 H -1.00662 6.07988 -0.86159 H 1.00615 6.07988 -0.86176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,11) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.4049 estimate D2E/DX2 ! ! R12 R(5,9) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,10) 1.0989 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.7982 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.7982 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.7953 estimate D2E/DX2 ! ! A6 A(3,2,12) 119.7953 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 106.92 estimate D2E/DX2 ! ! A12 A(3,4,14) 106.92 estimate D2E/DX2 ! ! A13 A(5,4,8) 106.92 estimate D2E/DX2 ! ! A14 A(5,4,14) 106.92 estimate D2E/DX2 ! ! A15 A(8,4,14) 107.3598 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A17 A(4,5,9) 106.9194 estimate D2E/DX2 ! ! A18 A(4,5,13) 106.9194 estimate D2E/DX2 ! ! A19 A(6,5,9) 106.9194 estimate D2E/DX2 ! ! A20 A(6,5,13) 106.9194 estimate D2E/DX2 ! ! A21 A(9,5,13) 107.3594 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A23 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A24 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9879 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 179.9879 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0121 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(11,1,6,5) -179.988 estimate D2E/DX2 ! ! D8 D(11,1,6,10) 0.0121 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.994 estimate D2E/DX2 ! ! D12 D(12,2,3,7) 0.009 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 122.6289 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.6298 estimate D2E/DX2 ! ! D16 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D17 D(7,3,4,8) -57.374 estimate D2E/DX2 ! ! D18 D(7,3,4,14) 57.3673 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D20 D(3,4,5,9) 122.6304 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.6292 estimate D2E/DX2 ! ! D22 D(8,4,5,6) -122.6287 estimate D2E/DX2 ! ! D23 D(8,4,5,9) 0.0011 estimate D2E/DX2 ! ! D24 D(8,4,5,13) 114.7414 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.6299 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -114.7402 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0001 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D29 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D30 D(9,5,6,1) -122.6363 estimate D2E/DX2 ! ! D31 D(9,5,6,10) 57.3636 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 122.6233 estimate D2E/DX2 ! ! D33 D(13,5,6,10) -57.3767 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723156 3.134933 0.000230 2 6 0 0.722623 3.134933 0.000230 3 6 0 1.421311 4.325373 0.000230 4 6 0 0.694816 5.527861 0.000360 5 6 0 -0.695147 5.527860 0.000477 6 6 0 -1.421697 4.325395 0.000482 7 1 0 2.520098 4.341906 0.000083 8 1 0 1.006298 6.079783 0.862486 9 1 0 -1.006473 6.079800 0.862648 10 1 0 -2.520459 4.342097 0.000684 11 1 0 -1.254889 2.206407 0.000033 12 1 0 1.254310 2.206381 0.000230 13 1 0 -1.006618 6.079881 -0.861590 14 1 0 1.006153 6.079882 -0.861755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.522306 3.081574 1.998418 1.070000 1.985596 9 H 3.081603 3.522184 3.117036 1.985589 1.070000 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 H 1.070000 2.184654 3.413512 3.851416 3.368287 12 H 2.184623 1.070000 2.125563 3.368273 3.851312 13 H 3.081526 3.522176 3.117029 1.985589 1.070000 14 H 3.522251 3.081579 1.998418 1.070000 1.985596 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.117064 2.460802 0.000000 9 H 1.998419 4.025047 2.012771 0.000000 10 H 1.098889 5.040557 4.024955 2.460639 0.000000 11 H 2.125543 4.337151 4.567256 3.976051 2.482507 12 H 3.413390 2.482476 3.975958 4.567087 4.337068 13 H 1.998419 4.025017 2.650334 1.724237 2.460715 14 H 3.117071 2.460763 1.724241 2.650326 4.025007 11 12 13 14 11 H 0.000000 12 H 2.509198 0.000000 13 H 3.975906 4.567114 0.000000 14 H 4.567143 3.976004 2.012771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725263 1.256331 -0.000108 2 6 0 -0.720514 1.258992 -0.000108 3 6 0 -1.421391 0.069840 -0.000108 4 6 0 -0.697110 -1.133983 0.000022 5 6 0 0.692850 -1.136540 0.000139 6 6 0 1.421612 0.064586 0.000144 7 1 0 -2.520207 0.055329 -0.000255 8 1 0 -1.009607 -1.685331 0.862148 9 1 0 1.003160 -1.689052 0.862309 10 1 0 2.520341 0.045862 0.000346 11 1 0 1.258703 2.183877 -0.000305 12 1 0 -1.250490 2.188521 -0.000108 13 1 0 1.003305 -1.689133 -0.861928 14 1 0 -1.009462 -1.685430 -0.862093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4313111 5.2817110 2.7655426 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.8706557260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.784822682382E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0038 ********************************************************************** 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) Virtual (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 -- -1.48392 -1.18722 -1.17706 -0.88090 -0.84725 Alpha occ. eigenvalues -- -0.65174 -0.61370 -0.60638 -0.56197 -0.51918 Alpha occ. eigenvalues -- -0.49853 -0.46214 -0.43266 -0.42588 -0.41299 Alpha occ. eigenvalues -- -0.30994 Alpha virt. eigenvalues -- 0.00905 0.07756 0.14323 0.14331 0.14739 Alpha virt. eigenvalues -- 0.16003 0.16366 0.17576 0.18204 0.18740 Alpha virt. eigenvalues -- 0.18766 0.19223 0.20212 0.21440 0.21560 Alpha virt. eigenvalues -- 0.22524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157511 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120800 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120807 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917570 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917574 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868563 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.917568 0.000000 14 H 0.000000 0.917572 Mulliken charges: 1 1 C -0.142536 2 C -0.142551 3 C -0.157511 4 C -0.120800 5 C -0.120807 6 C -0.157504 7 H 0.131448 8 H 0.082430 9 H 0.082426 10 H 0.131437 11 H 0.124560 12 H 0.124548 13 H 0.082432 14 H 0.082428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017976 2 C -0.018003 3 C -0.026063 4 C 0.044059 5 C 0.044051 6 C -0.026068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.5243 Z= 0.0000 Tot= 0.5243 N-N= 1.338706557260D+02 E-N=-2.250405331908D+02 KE=-2.040089034627D+01 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 -0.014083179 0.040237579 0.000015750 2 6 0.014131676 0.040261979 -0.000006923 3 6 0.007163232 -0.110980675 -0.000008966 4 6 0.086289595 0.032271747 -0.000007991 5 6 -0.086287647 0.032272687 0.000016368 6 6 -0.007196313 -0.110914683 -0.000011964 7 1 -0.000175642 0.000336313 0.000004755 8 1 0.022436207 0.028785084 0.038625941 9 1 -0.022428514 0.028786859 0.038629779 10 1 0.000155625 0.000330923 -0.000004661 11 1 -0.006845259 -0.019483309 0.000000723 12 1 0.006847421 -0.019483426 -0.000002821 13 1 -0.022436218 0.028788572 -0.038623733 14 1 0.022429016 0.028790350 -0.038626259 ------------------------------------------------------------------- Cartesian Forces: Max 0.110980675 RMS 0.036995327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152003985 RMS 0.028673071 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01783 0.01956 0.01959 0.02133 0.02156 Eigenvalues --- 0.02180 0.02205 0.04285 0.04531 0.06557 Eigenvalues --- 0.06764 0.11159 0.11162 0.11204 0.13377 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22025 0.22134 0.33803 0.33805 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37371 0.41985 0.43701 0.46228 0.47670 Eigenvalues --- 0.48703 RFO step: Lambda=-1.11867592D-01 EMin= 1.78276606D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.05996834 RMS(Int)= 0.00092394 Iteration 2 RMS(Cart)= 0.00117473 RMS(Int)= 0.00035890 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00035890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.00712 0.00000 0.00023 -0.00039 2.73174 R2 2.60834 -0.02488 0.00000 -0.03031 -0.03064 2.57771 R3 2.02201 0.02031 0.00000 0.02698 0.02698 2.04899 R4 2.60845 -0.02495 0.00000 -0.03039 -0.03071 2.57773 R5 2.02201 0.02031 0.00000 0.02698 0.02698 2.04899 R6 2.65490 0.08769 0.00000 0.10483 0.10512 2.76002 R7 2.07664 -0.00017 0.00000 -0.00024 -0.00024 2.07640 R8 2.62665 0.15200 0.00000 0.17471 0.17533 2.80198 R9 2.02201 0.05250 0.00000 0.06974 0.06974 2.09175 R10 2.02201 0.05250 0.00000 0.06974 0.06974 2.09175 R11 2.65491 0.08768 0.00000 0.10482 0.10511 2.76002 R12 2.02201 0.05250 0.00000 0.06974 0.06974 2.09175 R13 2.02201 0.05250 0.00000 0.06974 0.06974 2.09175 R14 2.07660 -0.00015 0.00000 -0.00022 -0.00022 2.07638 A1 2.10144 0.01914 0.00000 0.01623 0.01519 2.11663 A2 2.09087 -0.01335 0.00000 -0.01707 -0.01654 2.07433 A3 2.09087 -0.00579 0.00000 0.00083 0.00136 2.09223 A4 2.10154 0.01912 0.00000 0.01620 0.01515 2.11669 A5 2.09082 -0.01334 0.00000 -0.01704 -0.01652 2.07430 A6 2.09082 -0.00578 0.00000 0.00084 0.00137 2.09219 A7 2.06738 0.01933 0.00000 0.03675 0.03662 2.10400 A8 2.11658 -0.00931 0.00000 -0.01754 -0.01748 2.09911 A9 2.09922 -0.01001 0.00000 -0.01921 -0.01914 2.08008 A10 2.11427 -0.03844 0.00000 -0.05294 -0.05177 2.06250 A11 1.86611 0.00842 0.00000 0.00639 0.00644 1.87255 A12 1.86611 0.00842 0.00000 0.00639 0.00644 1.87255 A13 1.86611 0.01581 0.00000 0.02873 0.02828 1.89439 A14 1.86611 0.01581 0.00000 0.02873 0.02828 1.89439 A15 1.87378 -0.00846 0.00000 -0.01589 -0.01627 1.85751 A16 2.11431 -0.03845 0.00000 -0.05297 -0.05179 2.06252 A17 1.86610 0.01581 0.00000 0.02874 0.02829 1.89439 A18 1.86610 0.01581 0.00000 0.02874 0.02829 1.89438 A19 1.86610 0.00843 0.00000 0.00640 0.00645 1.87255 A20 1.86610 0.00843 0.00000 0.00639 0.00645 1.87254 A21 1.87377 -0.00846 0.00000 -0.01589 -0.01627 1.85750 A22 2.06743 0.01931 0.00000 0.03672 0.03659 2.10403 A23 2.11664 -0.00931 0.00000 -0.01754 -0.01748 2.09916 A24 2.09911 -0.01000 0.00000 -0.01918 -0.01911 2.08000 D1 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D2 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D3 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D4 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00021 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D8 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D9 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D10 -3.14144 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D11 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D12 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 2.14028 0.00086 0.00000 0.00609 0.00628 2.14656 D15 -2.14029 -0.00086 0.00000 -0.00609 -0.00628 -2.14657 D16 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D17 -1.00137 0.00086 0.00000 0.00609 0.00629 -0.99508 D18 1.00125 -0.00086 0.00000 -0.00608 -0.00627 0.99498 D19 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D20 2.14030 -0.00265 0.00000 -0.00453 -0.00473 2.13558 D21 -2.14028 0.00265 0.00000 0.00453 0.00473 -2.13555 D22 -2.14027 0.00265 0.00000 0.00453 0.00473 -2.13555 D23 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D24 2.00262 0.00531 0.00000 0.00906 0.00946 2.01208 D25 2.14030 -0.00265 0.00000 -0.00453 -0.00473 2.13557 D26 -2.00259 -0.00530 0.00000 -0.00906 -0.00945 -2.01205 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D28 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D29 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D30 -2.14041 -0.00085 0.00000 -0.00608 -0.00627 -2.14668 D31 1.00118 -0.00085 0.00000 -0.00608 -0.00627 0.99491 D32 2.14018 0.00086 0.00000 0.00609 0.00628 2.14646 D33 -1.00141 0.00086 0.00000 0.00609 0.00628 -0.99513 Item Value Threshold Converged? Maximum Force 0.152004 0.000450 NO RMS Force 0.028673 0.000300 NO Maximum Displacement 0.164319 0.001800 NO RMS Displacement 0.059872 0.001200 NO Predicted change in Energy=-5.382476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723037 3.121450 0.000235 2 6 0 0.722535 3.121440 0.000223 3 6 0 1.430748 4.287262 0.000224 4 6 0 0.741203 5.574778 0.000359 5 6 0 -0.741543 5.574800 0.000484 6 6 0 -1.431154 4.287314 0.000478 7 1 0 2.529361 4.267933 0.000080 8 1 0 1.093251 6.136404 0.886858 9 1 0 -1.093424 6.136455 0.887032 10 1 0 -2.529761 4.268131 0.000672 11 1 0 -1.246232 2.171754 0.000046 12 1 0 1.245693 2.171722 0.000220 13 1 0 -1.093571 6.136537 -0.885952 14 1 0 1.093102 6.136511 -0.886130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445572 0.000000 3 C 2.449063 1.364078 0.000000 4 C 2.857064 2.453409 1.460538 0.000000 5 C 2.453420 2.857009 2.525194 1.482746 0.000000 6 C 1.364063 2.449008 2.861902 2.525212 1.460542 7 H 3.448553 2.139876 1.098782 2.214803 3.522316 8 H 3.629731 3.164421 2.078305 1.106906 2.113653 9 H 3.164466 3.629663 3.252290 2.113652 1.106907 10 H 2.139890 3.448526 3.960556 3.522290 2.214748 11 H 1.084276 2.185851 3.411978 3.940871 3.440266 12 H 2.185836 1.084277 2.123618 3.440247 3.940818 13 H 3.164391 3.629650 3.252278 2.113650 1.106906 14 H 3.629683 3.164427 2.078305 1.106906 2.113653 6 7 8 9 10 6 C 0.000000 7 H 3.960562 0.000000 8 H 3.252295 2.517929 0.000000 9 H 2.078307 4.171645 2.186676 0.000000 10 H 1.098775 5.059122 4.171569 2.517803 0.000000 11 H 2.123627 4.318456 4.688077 4.065580 2.458098 12 H 3.411926 2.458028 4.065473 4.687964 4.318447 13 H 2.078303 4.171614 2.815146 1.772984 2.517873 14 H 3.252302 2.517894 1.772988 2.815138 4.171619 11 12 13 14 11 H 0.000000 12 H 2.491925 0.000000 13 H 4.065440 4.687986 0.000000 14 H 4.687973 4.065520 2.186673 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271849 -0.719730 -0.000102 2 6 0 1.268332 0.725838 -0.000114 3 6 0 0.100785 1.431205 -0.000114 4 6 0 -1.185045 0.738519 0.000022 5 6 0 -1.181449 -0.744222 0.000147 6 6 0 0.107716 -1.430689 0.000140 7 1 0 0.117432 2.529861 -0.000257 8 1 0 -1.747528 1.089196 0.886520 9 1 0 -1.742243 -1.097473 0.886694 10 1 0 0.129580 -2.529246 0.000334 11 1 0 2.222819 -1.240605 -0.000292 12 1 0 2.216770 1.251312 -0.000118 13 1 0 -1.742325 -1.097620 -0.886290 14 1 0 -1.747635 1.089047 -0.886468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1611972 5.1107312 2.6533449 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1103237050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_CYCLO_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708618 0.000000 0.000000 0.705592 Ang= 89.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.340530661850E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0017 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 -0.009472945 0.026037703 0.000010670 2 6 0.009489715 0.026036648 -0.000005361 3 6 -0.015803540 -0.042336385 -0.000003066 4 6 0.022315241 0.006185695 -0.000003685 5 6 -0.022312551 0.006186751 0.000008153 6 6 0.015789123 -0.042315621 -0.000008161 7 1 -0.000334802 0.003277571 0.000004545 8 1 0.005984983 0.008823096 0.011916826 9 1 -0.005981668 0.008824087 0.011917711 10 1 0.000328800 0.003270924 -0.000004218 11 1 -0.002567110 -0.010819307 0.000002436 12 1 0.002567180 -0.010820418 -0.000002887 13 1 -0.005984786 0.008824006 -0.011916351 14 1 0.005982360 0.008825251 -0.011916611 ------------------------------------------------------------------- Cartesian Forces: Max 0.042336385 RMS 0.013785555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032248064 RMS 0.008225633 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.44D-02 DEPred=-5.38D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0255D-01 Trust test= 8.25D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01785 0.01958 0.01961 0.02132 0.02156 Eigenvalues --- 0.02186 0.02204 0.04446 0.04672 0.06561 Eigenvalues --- 0.06795 0.10817 0.10848 0.10933 0.13094 Eigenvalues --- 0.15923 0.16000 0.16000 0.16014 0.21835 Eigenvalues --- 0.22000 0.22050 0.33802 0.33805 0.36955 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37407 Eigenvalues --- 0.38019 0.41958 0.45660 0.46567 0.47735 Eigenvalues --- 0.66289 RFO step: Lambda=-4.75696511D-03 EMin= 1.78499358D-02 Quartic linear search produced a step of 0.46660. Iteration 1 RMS(Cart)= 0.03186602 RMS(Int)= 0.00058193 Iteration 2 RMS(Cart)= 0.00067159 RMS(Int)= 0.00033658 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73174 -0.00205 -0.00018 -0.01582 -0.01663 2.71510 R2 2.57771 -0.02032 -0.01429 -0.04159 -0.05621 2.52150 R3 2.04899 0.01072 0.01259 0.02191 0.03450 2.08348 R4 2.57773 -0.02033 -0.01433 -0.04160 -0.05625 2.52148 R5 2.04899 0.01072 0.01259 0.02191 0.03450 2.08349 R6 2.76002 0.02005 0.04905 -0.00718 0.04215 2.80216 R7 2.07640 -0.00039 -0.00011 -0.00150 -0.00161 2.07479 R8 2.80198 0.03225 0.08181 -0.02019 0.06225 2.86423 R9 2.09175 0.01592 0.03254 0.01086 0.04340 2.13515 R10 2.09175 0.01592 0.03254 0.01086 0.04340 2.13515 R11 2.76002 0.02005 0.04904 -0.00718 0.04214 2.80217 R12 2.09175 0.01592 0.03254 0.01086 0.04340 2.13515 R13 2.09175 0.01592 0.03254 0.01086 0.04340 2.13515 R14 2.07638 -0.00039 -0.00010 -0.00149 -0.00159 2.07479 A1 2.11663 0.00273 0.00709 -0.01599 -0.00995 2.10668 A2 2.07433 -0.00441 -0.00772 -0.01186 -0.01905 2.05528 A3 2.09223 0.00168 0.00063 0.02784 0.02900 2.12123 A4 2.11669 0.00272 0.00707 -0.01603 -0.01001 2.10668 A5 2.07430 -0.00440 -0.00771 -0.01184 -0.01902 2.05528 A6 2.09219 0.00169 0.00064 0.02787 0.02903 2.12122 A7 2.10400 0.01009 0.01709 0.03710 0.05406 2.15806 A8 2.09911 -0.00165 -0.00816 0.01099 0.00290 2.10201 A9 2.08008 -0.00844 -0.00893 -0.04810 -0.05696 2.02312 A10 2.06250 -0.01281 -0.02415 -0.02108 -0.04406 2.01845 A11 1.87255 0.00386 0.00301 0.01167 0.01453 1.88708 A12 1.87255 0.00386 0.00301 0.01167 0.01453 1.88708 A13 1.89439 0.00410 0.01320 -0.00097 0.01190 1.90628 A14 1.89439 0.00410 0.01320 -0.00096 0.01190 1.90629 A15 1.85751 -0.00243 -0.00759 0.00181 -0.00608 1.85143 A16 2.06252 -0.01281 -0.02416 -0.02109 -0.04408 2.01845 A17 1.89439 0.00410 0.01320 -0.00096 0.01191 1.90629 A18 1.89438 0.00410 0.01320 -0.00097 0.01190 1.90628 A19 1.87255 0.00386 0.00301 0.01168 0.01454 1.88708 A20 1.87254 0.00386 0.00301 0.01166 0.01452 1.88707 A21 1.85750 -0.00243 -0.00759 0.00182 -0.00607 1.85144 A22 2.10403 0.01008 0.01707 0.03708 0.05403 2.15806 A23 2.09916 -0.00165 -0.00816 0.01095 0.00286 2.10202 A24 2.08000 -0.00843 -0.00892 -0.04804 -0.05689 2.02311 D1 -0.00020 0.00000 0.00001 0.00016 0.00017 -0.00003 D2 3.14139 0.00000 0.00000 0.00010 0.00011 3.14150 D3 3.14139 0.00000 0.00001 0.00014 0.00014 3.14153 D4 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00012 D5 0.00020 0.00000 -0.00001 -0.00014 -0.00015 0.00005 D6 -3.14139 0.00000 -0.00001 -0.00014 -0.00014 -3.14154 D7 -3.14139 0.00000 -0.00001 -0.00011 -0.00012 -3.14151 D8 0.00020 0.00000 -0.00001 -0.00011 -0.00011 0.00009 D9 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D10 -3.14145 0.00000 -0.00001 -0.00013 -0.00014 3.14159 D11 -3.14149 0.00000 0.00000 -0.00003 -0.00003 -3.14152 D12 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00007 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.14656 -0.00045 0.00293 -0.00664 -0.00365 2.14291 D15 -2.14657 0.00045 -0.00293 0.00664 0.00365 -2.14292 D16 3.14154 0.00000 0.00000 0.00005 0.00006 -3.14159 D17 -0.99508 -0.00045 0.00293 -0.00659 -0.00359 -0.99867 D18 0.99498 0.00045 -0.00293 0.00669 0.00370 0.99868 D19 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D20 2.13558 -0.00074 -0.00221 -0.00054 -0.00282 2.13276 D21 -2.13555 0.00074 0.00221 0.00059 0.00287 -2.13268 D22 -2.13555 0.00074 0.00221 0.00057 0.00285 -2.13270 D23 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D24 2.01208 0.00148 0.00442 0.00115 0.00570 2.01778 D25 2.13557 -0.00074 -0.00221 -0.00055 -0.00282 2.13275 D26 -2.01205 -0.00148 -0.00441 -0.00110 -0.00565 -2.01770 D27 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D28 -0.00011 0.00000 0.00000 0.00005 0.00006 -0.00005 D29 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D30 -2.14668 0.00045 -0.00293 0.00669 0.00370 -2.14298 D31 0.99491 0.00045 -0.00293 0.00668 0.00370 0.99861 D32 2.14646 -0.00045 0.00293 -0.00660 -0.00361 2.14285 D33 -0.99513 -0.00045 0.00293 -0.00660 -0.00361 -0.99874 Item Value Threshold Converged? Maximum Force 0.032248 0.000450 NO RMS Force 0.008226 0.000300 NO Maximum Displacement 0.068982 0.001800 NO RMS Displacement 0.031727 0.001200 NO Predicted change in Energy=-5.364590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718624 3.113386 0.000281 2 6 0 0.718146 3.113350 0.000170 3 6 0 1.399476 4.260596 0.000205 4 6 0 0.757670 5.597346 0.000366 5 6 0 -0.758017 5.597390 0.000486 6 6 0 -1.399901 4.260675 0.000456 7 1 0 2.497394 4.255436 0.000121 8 1 0 1.129746 6.165714 0.903211 9 1 0 -1.129926 6.165814 0.903365 10 1 0 -2.497822 4.255590 0.000594 11 1 0 -1.232151 2.137749 0.000189 12 1 0 1.231629 2.137687 0.000119 13 1 0 -1.130054 6.165894 -0.902290 14 1 0 1.129606 6.165864 -0.902443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436770 0.000000 3 C 2.408825 1.334310 0.000000 4 C 2.889551 2.484310 1.482841 0.000000 5 C 2.484316 2.889552 2.538070 1.515688 0.000000 6 C 1.334320 2.408833 2.799377 2.538071 1.482843 7 H 3.412777 2.114257 1.097929 2.197125 3.521156 8 H 3.680823 3.209646 2.125477 1.129873 2.168307 9 H 3.209680 3.680851 3.292937 2.168314 1.129873 10 H 2.114279 3.412793 3.897301 3.521156 2.197123 11 H 1.102532 2.180701 3.381115 3.991015 3.491979 12 H 2.180705 1.102535 2.129534 3.491973 3.991019 13 H 3.209628 3.680802 3.292899 2.168303 1.129873 14 H 3.680827 3.209650 2.125477 1.129873 2.168309 6 7 8 9 10 6 C 0.000000 7 H 3.897298 0.000000 8 H 3.292910 2.516982 0.000000 9 H 2.125485 4.197957 2.259672 0.000000 10 H 1.097933 4.995215 4.197921 2.516960 0.000000 11 H 2.129543 4.288834 4.755892 4.129344 2.467219 12 H 3.381128 2.467189 4.129281 4.755902 4.288859 13 H 2.125471 4.197925 2.892496 1.805656 2.516992 14 H 3.292929 2.516983 1.805655 2.892479 4.197959 11 12 13 14 11 H 0.000000 12 H 2.463780 0.000000 13 H 4.129267 4.755874 0.000000 14 H 4.755875 4.129315 2.259660 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275381 -0.718436 -0.000052 2 6 0 1.275437 0.718334 -0.000163 3 6 0 0.128201 1.399681 -0.000128 4 6 0 -1.208558 0.757894 0.000033 5 6 0 -1.208623 -0.757794 0.000153 6 6 0 0.128083 -1.399696 0.000123 7 1 0 0.133376 2.497598 -0.000212 8 1 0 -1.776921 1.129977 0.902878 9 1 0 -1.777052 -1.129695 0.903033 10 1 0 0.133153 -2.497617 0.000261 11 1 0 2.251011 -1.231976 -0.000144 12 1 0 2.251108 1.231804 -0.000214 13 1 0 -1.777132 -1.129823 -0.902623 14 1 0 -1.777071 1.129837 -0.902776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1965232 5.0191901 2.6408360 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7578518035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_CYCLO_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 -0.000001 0.001228 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.284632812846E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0014 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 -0.005124360 -0.011424672 -0.000003557 2 6 0.005115838 -0.011437356 0.000002622 3 6 0.005961543 0.009774935 0.000000365 4 6 0.005727837 0.002151368 -0.000000652 5 6 -0.005728142 0.002150083 0.000000296 6 6 -0.005954631 0.009765538 0.000002646 7 1 0.002742220 0.002042080 0.000000297 8 1 -0.000882776 -0.001547285 -0.002041056 9 1 0.000883430 -0.001547752 -0.002041584 10 1 -0.002738833 0.002040234 -0.000001015 11 1 0.000787626 0.000563097 0.000002375 12 1 -0.000789131 0.000564028 -0.000002897 13 1 0.000882487 -0.001547047 0.002041046 14 1 -0.000883109 -0.001547251 0.002041115 ------------------------------------------------------------------- Cartesian Forces: Max 0.011437356 RMS 0.004097456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013132667 RMS 0.002933203 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.59D-03 DEPred=-5.36D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3262D-01 Trust test= 1.04D+00 RLast= 2.11D-01 DXMaxT set to 6.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.01966 0.01971 0.02132 0.02161 Eigenvalues --- 0.02190 0.02206 0.04607 0.04793 0.06598 Eigenvalues --- 0.06854 0.10488 0.10526 0.10616 0.12843 Eigenvalues --- 0.15011 0.16000 0.16000 0.16021 0.21574 Eigenvalues --- 0.21996 0.22000 0.33692 0.33804 0.36046 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37464 Eigenvalues --- 0.40123 0.41778 0.45753 0.47733 0.52627 Eigenvalues --- 0.56579 RFO step: Lambda=-9.15518528D-04 EMin= 1.79274175D-02 Quartic linear search produced a step of -0.14090. Iteration 1 RMS(Cart)= 0.01016601 RMS(Int)= 0.00005565 Iteration 2 RMS(Cart)= 0.00005535 RMS(Int)= 0.00002626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71510 0.01174 0.00234 0.02478 0.02717 2.74227 R2 2.52150 0.01312 0.00792 0.01375 0.02170 2.54320 R3 2.08348 -0.00087 -0.00486 0.00420 -0.00067 2.08282 R4 2.52148 0.01313 0.00793 0.01378 0.02173 2.54321 R5 2.08349 -0.00087 -0.00486 0.00419 -0.00067 2.08282 R6 2.80216 -0.00029 -0.00594 0.00680 0.00084 2.80301 R7 2.07479 0.00273 0.00023 0.00675 0.00698 2.08176 R8 2.86423 0.00526 -0.00877 0.02035 0.01152 2.87576 R9 2.13515 -0.00270 -0.00612 0.00163 -0.00448 2.13067 R10 2.13515 -0.00270 -0.00612 0.00163 -0.00448 2.13067 R11 2.80217 -0.00029 -0.00594 0.00680 0.00084 2.80301 R12 2.13515 -0.00270 -0.00612 0.00163 -0.00448 2.13067 R13 2.13515 -0.00270 -0.00612 0.00163 -0.00448 2.13067 R14 2.07479 0.00273 0.00022 0.00674 0.00697 2.08176 A1 2.10668 -0.00130 0.00140 -0.00327 -0.00179 2.10489 A2 2.05528 0.00020 0.00268 -0.00507 -0.00243 2.05285 A3 2.12123 0.00110 -0.00409 0.00834 0.00422 2.12544 A4 2.10668 -0.00130 0.00141 -0.00328 -0.00179 2.10489 A5 2.05528 0.00020 0.00268 -0.00507 -0.00243 2.05285 A6 2.12122 0.00111 -0.00409 0.00835 0.00422 2.12545 A7 2.15806 -0.00156 -0.00762 0.00359 -0.00402 2.15405 A8 2.10201 0.00291 -0.00041 0.01509 0.01468 2.11668 A9 2.02312 -0.00135 0.00803 -0.01868 -0.01066 2.01245 A10 2.01845 0.00287 0.00621 -0.00032 0.00580 2.02424 A11 1.88708 -0.00099 -0.00205 -0.00021 -0.00223 1.88485 A12 1.88708 -0.00099 -0.00205 -0.00020 -0.00222 1.88485 A13 1.90628 -0.00076 -0.00168 0.00053 -0.00113 1.90516 A14 1.90629 -0.00076 -0.00168 0.00052 -0.00113 1.90515 A15 1.85143 0.00047 0.00086 -0.00035 0.00052 1.85196 A16 2.01845 0.00287 0.00621 -0.00032 0.00580 2.02425 A17 1.90629 -0.00076 -0.00168 0.00052 -0.00114 1.90516 A18 1.90628 -0.00076 -0.00168 0.00053 -0.00113 1.90515 A19 1.88708 -0.00099 -0.00205 -0.00020 -0.00223 1.88486 A20 1.88707 -0.00099 -0.00205 -0.00020 -0.00223 1.88484 A21 1.85144 0.00047 0.00086 -0.00035 0.00052 1.85196 A22 2.15806 -0.00156 -0.00761 0.00360 -0.00401 2.15405 A23 2.10202 0.00291 -0.00040 0.01507 0.01466 2.11668 A24 2.02311 -0.00135 0.00802 -0.01866 -0.01065 2.01245 D1 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00002 D2 3.14150 0.00000 -0.00002 0.00007 0.00006 3.14156 D3 3.14153 0.00000 -0.00002 0.00005 0.00004 3.14157 D4 -0.00012 0.00000 -0.00001 0.00010 0.00009 -0.00004 D5 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00004 D6 -3.14154 0.00000 0.00002 -0.00004 -0.00002 -3.14156 D7 -3.14151 0.00000 0.00002 -0.00006 -0.00004 -3.14155 D8 0.00009 0.00000 0.00002 -0.00006 -0.00005 0.00004 D9 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D10 3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D11 -3.14152 0.00000 0.00000 -0.00006 -0.00005 -3.14157 D12 0.00007 0.00000 0.00001 -0.00006 -0.00005 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 2.14291 0.00023 0.00051 0.00031 0.00082 2.14373 D15 -2.14292 -0.00023 -0.00051 -0.00031 -0.00082 -2.14375 D16 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D17 -0.99867 0.00023 0.00051 0.00031 0.00082 -0.99786 D18 0.99868 -0.00023 -0.00052 -0.00030 -0.00083 0.99785 D19 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D20 2.13276 0.00014 0.00040 -0.00008 0.00031 2.13308 D21 -2.13268 -0.00014 -0.00040 0.00009 -0.00032 -2.13300 D22 -2.13270 -0.00014 -0.00040 0.00009 -0.00031 -2.13301 D23 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D24 2.01778 -0.00028 -0.00080 0.00017 -0.00063 2.01715 D25 2.13275 0.00014 0.00040 -0.00008 0.00032 2.13306 D26 -2.01770 0.00028 0.00080 -0.00016 0.00063 -2.01707 D27 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D28 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00004 D29 3.14154 0.00000 -0.00001 0.00002 0.00001 3.14155 D30 -2.14298 -0.00023 -0.00052 -0.00029 -0.00081 -2.14379 D31 0.99861 -0.00023 -0.00052 -0.00028 -0.00080 0.99780 D32 2.14285 0.00023 0.00051 0.00032 0.00083 2.14369 D33 -0.99874 0.00023 0.00051 0.00033 0.00084 -0.99790 Item Value Threshold Converged? Maximum Force 0.013133 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.038680 0.001800 NO RMS Displacement 0.010161 0.001200 NO Predicted change in Energy=-6.129307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725817 3.104631 0.000287 2 6 0 0.725332 3.104590 0.000175 3 6 0 1.410466 4.262946 0.000210 4 6 0 0.760721 5.596353 0.000369 5 6 0 -0.761064 5.596392 0.000483 6 6 0 -1.410883 4.263020 0.000454 7 1 0 2.512011 4.275904 0.000125 8 1 0 1.130809 6.164034 0.901498 9 1 0 -1.130989 6.164127 0.901644 10 1 0 -2.512427 4.276040 0.000575 11 1 0 -1.236814 2.128064 0.000229 12 1 0 1.236273 2.127992 0.000075 13 1 0 -1.131116 6.164210 -0.900575 14 1 0 1.130670 6.164187 -0.900720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451149 0.000000 3 C 2.430103 1.345807 0.000000 4 C 2.901461 2.492014 1.483288 0.000000 5 C 2.492010 2.901457 2.548259 1.521786 0.000000 6 C 1.345801 2.430098 2.821350 2.548263 1.483289 7 H 3.443169 2.136399 1.101621 2.193308 3.529407 8 H 3.690418 3.215119 2.122419 1.127501 2.170997 9 H 3.215140 3.690439 3.299404 2.170998 1.127501 10 H 2.136392 3.443164 3.922915 3.529408 2.193308 11 H 1.102180 2.191716 3.400855 4.002396 3.500805 12 H 2.191716 1.102181 2.142049 3.500811 4.002393 13 H 3.215096 3.690396 3.299373 2.170993 1.127502 14 H 3.690425 3.215127 2.122422 1.127501 2.170995 6 7 8 9 10 6 C 0.000000 7 H 3.922916 0.000000 8 H 3.299383 2.507035 0.000000 9 H 2.122426 4.201140 2.261798 0.000000 10 H 1.101620 5.024438 4.201112 2.507024 0.000000 11 H 2.142041 4.320522 4.765184 4.136853 2.498197 12 H 3.400850 2.498206 4.136825 4.765201 4.320516 13 H 2.122415 4.201111 2.892018 1.802218 2.507045 14 H 3.299400 2.507037 1.802218 2.891992 4.201141 11 12 13 14 11 H 0.000000 12 H 2.473086 0.000000 13 H 4.136798 4.765160 0.000000 14 H 4.765184 4.136841 2.261787 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282512 -0.725525 -0.000048 2 6 0 1.282455 0.725625 -0.000159 3 6 0 0.124053 1.410680 -0.000124 4 6 0 -1.209310 0.760845 0.000035 5 6 0 -1.209246 -0.760940 0.000149 6 6 0 0.124170 -1.410669 0.000119 7 1 0 0.111020 2.512224 -0.000209 8 1 0 -1.777016 1.130894 0.901163 9 1 0 -1.776957 -1.130904 0.901309 10 1 0 0.111224 -2.512213 0.000240 11 1 0 2.259114 -1.236455 -0.000105 12 1 0 2.259019 1.236631 -0.000259 13 1 0 -1.777039 -1.131031 -0.900909 14 1 0 -1.777169 1.130756 -0.901055 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1295804 4.9945097 2.6163401 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4482248359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_CYCLO_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000041 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.280458977964E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0014 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 0.000321619 0.003656165 0.000000621 2 6 -0.000316499 0.003662133 0.000000219 3 6 -0.003372431 -0.003453302 0.000000075 4 6 0.001064275 -0.000275725 0.000000064 5 6 -0.001064950 -0.000275125 -0.000000654 6 6 0.003368899 -0.003445816 -0.000000394 7 1 -0.000574040 0.000056151 0.000000203 8 1 -0.000757757 -0.000770963 -0.000848806 9 1 0.000757718 -0.000771254 -0.000848745 10 1 0.000573230 0.000056433 -0.000000835 11 1 0.001064665 0.001551017 0.000000930 12 1 -0.001064691 0.001552314 -0.000000514 13 1 0.000757464 -0.000770843 0.000848945 14 1 -0.000757503 -0.000771183 0.000848889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662133 RMS 0.001473784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005816134 RMS 0.001270518 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.17D-04 DEPred=-6.13D-04 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 1.0639D+00 1.5978D-01 Trust test= 6.81D-01 RLast= 5.33D-02 DXMaxT set to 6.33D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.01967 0.01971 0.02133 0.02163 Eigenvalues --- 0.02190 0.02207 0.04587 0.04776 0.06591 Eigenvalues --- 0.06845 0.10533 0.10563 0.10693 0.12879 Eigenvalues --- 0.14423 0.16000 0.16000 0.16037 0.21592 Eigenvalues --- 0.22000 0.22002 0.33715 0.33804 0.37050 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37673 Eigenvalues --- 0.39619 0.41835 0.45253 0.47736 0.53700 Eigenvalues --- 0.80220 RFO step: Lambda=-6.95855374D-05 EMin= 1.79290101D-02 Quartic linear search produced a step of -0.23940. Iteration 1 RMS(Cart)= 0.00303781 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74227 -0.00399 -0.00651 0.00030 -0.00620 2.73607 R2 2.54320 -0.00581 -0.00519 -0.00158 -0.00677 2.53643 R3 2.08282 -0.00187 0.00016 -0.00425 -0.00409 2.07873 R4 2.54321 -0.00582 -0.00520 -0.00158 -0.00678 2.53642 R5 2.08282 -0.00187 0.00016 -0.00425 -0.00409 2.07873 R6 2.80301 -0.00222 -0.00020 -0.00282 -0.00303 2.79998 R7 2.08176 -0.00057 -0.00167 0.00081 -0.00086 2.08091 R8 2.87576 -0.00179 -0.00276 0.00173 -0.00103 2.87472 R9 2.13067 -0.00132 0.00107 -0.00391 -0.00283 2.12784 R10 2.13067 -0.00132 0.00107 -0.00391 -0.00283 2.12783 R11 2.80301 -0.00222 -0.00020 -0.00283 -0.00303 2.79998 R12 2.13067 -0.00132 0.00107 -0.00391 -0.00283 2.12783 R13 2.13067 -0.00132 0.00107 -0.00391 -0.00283 2.12784 R14 2.08176 -0.00057 -0.00167 0.00081 -0.00085 2.08091 A1 2.10489 0.00071 0.00043 0.00114 0.00157 2.10646 A2 2.05285 -0.00059 0.00058 -0.00221 -0.00162 2.05122 A3 2.12544 -0.00012 -0.00101 0.00106 0.00005 2.12550 A4 2.10489 0.00071 0.00043 0.00114 0.00157 2.10646 A5 2.05285 -0.00059 0.00058 -0.00220 -0.00162 2.05122 A6 2.12545 -0.00012 -0.00101 0.00106 0.00005 2.12550 A7 2.15405 -0.00010 0.00096 -0.00202 -0.00106 2.15298 A8 2.11668 0.00011 -0.00351 0.00420 0.00069 2.11737 A9 2.01245 -0.00002 0.00255 -0.00218 0.00037 2.01283 A10 2.02424 -0.00061 -0.00139 0.00088 -0.00051 2.02374 A11 1.88485 0.00031 0.00053 -0.00010 0.00043 1.88528 A12 1.88485 0.00031 0.00053 -0.00010 0.00043 1.88528 A13 1.90516 -0.00005 0.00027 -0.00137 -0.00110 1.90406 A14 1.90515 -0.00005 0.00027 -0.00137 -0.00110 1.90405 A15 1.85196 0.00016 -0.00012 0.00225 0.00213 1.85408 A16 2.02425 -0.00061 -0.00139 0.00088 -0.00051 2.02374 A17 1.90516 -0.00005 0.00027 -0.00137 -0.00110 1.90406 A18 1.90515 -0.00005 0.00027 -0.00137 -0.00110 1.90405 A19 1.88486 0.00031 0.00053 -0.00010 0.00043 1.88529 A20 1.88484 0.00031 0.00053 -0.00010 0.00043 1.88527 A21 1.85196 0.00016 -0.00012 0.00225 0.00213 1.85409 A22 2.15405 -0.00010 0.00096 -0.00202 -0.00106 2.15298 A23 2.11668 0.00012 -0.00351 0.00420 0.00069 2.11738 A24 2.01245 -0.00002 0.00255 -0.00218 0.00037 2.01283 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D3 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D4 -0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00003 D5 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00001 -3.14157 D7 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D8 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D11 -3.14157 0.00000 0.00001 -0.00002 0.00000 -3.14158 D12 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 2.14373 -0.00025 -0.00020 -0.00126 -0.00146 2.14227 D15 -2.14375 0.00025 0.00020 0.00126 0.00146 -2.14229 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.99786 -0.00025 -0.00020 -0.00127 -0.00146 -0.99932 D18 0.99785 0.00025 0.00020 0.00126 0.00146 0.99931 D19 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.13308 -0.00007 -0.00008 -0.00059 -0.00067 2.13241 D21 -2.13300 0.00007 0.00008 0.00059 0.00067 -2.13233 D22 -2.13301 0.00007 0.00007 0.00059 0.00067 -2.13234 D23 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D24 2.01715 0.00014 0.00015 0.00118 0.00133 2.01848 D25 2.13306 -0.00007 -0.00008 -0.00059 -0.00066 2.13240 D26 -2.01707 -0.00014 -0.00015 -0.00118 -0.00133 -2.01840 D27 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 3.14155 0.00000 0.00000 0.00001 0.00000 3.14156 D30 -2.14379 0.00025 0.00019 0.00127 0.00147 -2.14233 D31 0.99780 0.00025 0.00019 0.00127 0.00147 0.99927 D32 2.14369 -0.00025 -0.00020 -0.00125 -0.00145 2.14223 D33 -0.99790 -0.00025 -0.00020 -0.00125 -0.00145 -0.99936 Item Value Threshold Converged? Maximum Force 0.005816 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.009164 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-7.939064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724174 3.108388 0.000291 2 6 0 0.723692 3.108348 0.000173 3 6 0 1.408812 4.262540 0.000209 4 6 0 0.760446 5.594837 0.000370 5 6 0 -0.760792 5.594879 0.000481 6 6 0 -1.409231 4.262618 0.000452 7 1 0 2.509915 4.274522 0.000124 8 1 0 1.128872 6.161378 0.901022 9 1 0 -1.129056 6.161474 0.901164 10 1 0 -2.510334 4.274663 0.000568 11 1 0 -1.232583 2.132909 0.000242 12 1 0 1.232048 2.132842 0.000068 13 1 0 -1.129183 6.161561 -0.900098 14 1 0 1.128738 6.161533 -0.900239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447866 0.000000 3 C 2.425221 1.342218 0.000000 4 C 2.895950 2.486760 1.481686 0.000000 5 C 2.486761 2.895950 2.546038 1.521239 0.000000 6 C 1.342219 2.425222 2.818044 2.546038 1.481686 7 H 3.437907 2.133203 1.101168 2.191774 3.527162 8 H 3.683184 3.208845 2.120239 1.126002 2.168577 9 H 3.208869 3.683211 3.295216 2.168577 1.126001 10 H 2.133206 3.437908 3.919165 3.527161 2.191772 11 H 1.100017 2.185976 3.392977 3.994635 3.493970 12 H 2.185977 1.100017 2.137021 3.493969 3.994635 13 H 3.208831 3.683170 3.295186 2.168575 1.126003 14 H 3.683196 3.208853 2.120241 1.126002 2.168575 6 7 8 9 10 6 C 0.000000 7 H 3.919165 0.000000 8 H 3.295191 2.505817 0.000000 9 H 2.120244 4.196972 2.257929 0.000000 10 H 1.101168 5.020249 4.196943 2.505804 0.000000 11 H 2.137023 4.311937 4.755674 4.129372 2.493945 12 H 3.392978 2.493941 4.129342 4.755698 4.311939 13 H 2.120236 4.196945 2.888399 1.801261 2.505825 14 H 3.295210 2.505816 1.801261 2.888371 4.196972 11 12 13 14 11 H 0.000000 12 H 2.464630 0.000000 13 H 4.129327 4.755658 0.000000 14 H 4.755682 4.129356 2.257921 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279140 -0.723941 -0.000043 2 6 0 1.279149 0.723925 -0.000162 3 6 0 0.124942 1.409021 -0.000125 4 6 0 -1.207341 0.760627 0.000036 5 6 0 -1.207350 -0.760612 0.000147 6 6 0 0.124924 -1.409023 0.000118 7 1 0 0.112936 2.510124 -0.000210 8 1 0 -1.773889 1.129041 0.900688 9 1 0 -1.773938 -1.128888 0.900829 10 1 0 0.112903 -2.510126 0.000234 11 1 0 2.254630 -1.232328 -0.000092 12 1 0 2.254644 1.232302 -0.000266 13 1 0 -1.774024 -1.129015 -0.900432 14 1 0 -1.774045 1.128906 -0.900573 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1422266 5.0142818 2.6249604 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5754255380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_CYCLO_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279610302091E-01 A.U. after 8 cycles NFock= 7 Conv=0.98D-08 -V/T= 1.0014 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 -0.000161325 0.000126073 -0.000000158 2 6 0.000160550 0.000125175 0.000000473 3 6 -0.000269893 -0.000293749 -0.000000008 4 6 0.000595115 0.000436410 0.000000013 5 6 -0.000595071 0.000436159 -0.000000470 6 6 0.000270599 -0.000294554 0.000000109 7 1 -0.000062126 0.000136726 0.000000054 8 1 -0.000290244 -0.000177816 -0.000138867 9 1 0.000290226 -0.000177853 -0.000138717 10 1 0.000062175 0.000136429 -0.000000542 11 1 0.000147851 -0.000048672 0.000000695 12 1 -0.000147913 -0.000048814 -0.000000644 13 1 0.000290110 -0.000177723 0.000139138 14 1 -0.000290055 -0.000177792 0.000138925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595115 RMS 0.000224953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295639 RMS 0.000112811 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.49D-05 DEPred=-7.94D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.0639D+00 4.9108D-02 Trust test= 1.07D+00 RLast= 1.64D-02 DXMaxT set to 6.33D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01793 0.01968 0.01971 0.02133 0.02163 Eigenvalues --- 0.02190 0.02207 0.04592 0.04783 0.06597 Eigenvalues --- 0.06716 0.10411 0.10522 0.10554 0.12873 Eigenvalues --- 0.13795 0.16000 0.16000 0.16021 0.21877 Eigenvalues --- 0.22000 0.22006 0.33725 0.33804 0.36057 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37636 Eigenvalues --- 0.39424 0.41829 0.45748 0.47737 0.53733 Eigenvalues --- 0.79059 RFO step: Lambda=-4.72531720D-06 EMin= 1.79286654D-02 Quartic linear search produced a step of 0.06172. Iteration 1 RMS(Cart)= 0.00087264 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73607 -0.00013 -0.00038 0.00013 -0.00026 2.73581 R2 2.53643 -0.00014 -0.00042 0.00011 -0.00030 2.53612 R3 2.07873 -0.00003 -0.00025 0.00006 -0.00019 2.07854 R4 2.53642 -0.00014 -0.00042 0.00012 -0.00030 2.53612 R5 2.07873 -0.00003 -0.00025 0.00006 -0.00019 2.07854 R6 2.79998 -0.00001 -0.00019 0.00037 0.00018 2.80017 R7 2.08091 -0.00006 -0.00005 -0.00007 -0.00013 2.08078 R8 2.87472 -0.00017 -0.00006 0.00033 0.00027 2.87499 R9 2.12784 -0.00030 -0.00017 -0.00067 -0.00085 2.12699 R10 2.12783 -0.00030 -0.00017 -0.00067 -0.00085 2.12699 R11 2.79998 -0.00001 -0.00019 0.00037 0.00018 2.80017 R12 2.12783 -0.00030 -0.00017 -0.00067 -0.00085 2.12698 R13 2.12784 -0.00030 -0.00017 -0.00068 -0.00085 2.12699 R14 2.08091 -0.00006 -0.00005 -0.00007 -0.00013 2.08078 A1 2.10646 -0.00004 0.00010 -0.00027 -0.00017 2.10630 A2 2.05122 -0.00014 -0.00010 -0.00099 -0.00109 2.05013 A3 2.12550 0.00018 0.00000 0.00126 0.00126 2.12676 A4 2.10646 -0.00004 0.00010 -0.00027 -0.00017 2.10630 A5 2.05122 -0.00014 -0.00010 -0.00099 -0.00109 2.05013 A6 2.12550 0.00018 0.00000 0.00126 0.00126 2.12676 A7 2.15298 0.00009 -0.00007 0.00058 0.00051 2.15350 A8 2.11737 0.00010 0.00004 0.00081 0.00085 2.11823 A9 2.01283 -0.00019 0.00002 -0.00139 -0.00137 2.01146 A10 2.02374 -0.00005 -0.00003 -0.00031 -0.00034 2.02339 A11 1.88528 0.00010 0.00003 0.00077 0.00079 1.88607 A12 1.88528 0.00010 0.00003 0.00077 0.00079 1.88607 A13 1.90406 -0.00012 -0.00007 -0.00126 -0.00133 1.90273 A14 1.90405 -0.00012 -0.00007 -0.00126 -0.00133 1.90273 A15 1.85408 0.00011 0.00013 0.00151 0.00164 1.85573 A16 2.02374 -0.00005 -0.00003 -0.00031 -0.00034 2.02339 A17 1.90406 -0.00012 -0.00007 -0.00126 -0.00133 1.90273 A18 1.90405 -0.00012 -0.00007 -0.00126 -0.00133 1.90273 A19 1.88529 0.00010 0.00003 0.00077 0.00079 1.88608 A20 1.88527 0.00010 0.00003 0.00077 0.00080 1.88607 A21 1.85409 0.00011 0.00013 0.00151 0.00164 1.85573 A22 2.15298 0.00009 -0.00007 0.00058 0.00051 2.15350 A23 2.11738 0.00010 0.00004 0.00081 0.00085 2.11823 A24 2.01283 -0.00019 0.00002 -0.00139 -0.00136 2.01146 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D8 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 2.14227 -0.00012 -0.00009 -0.00127 -0.00136 2.14091 D15 -2.14229 0.00012 0.00009 0.00127 0.00136 -2.14093 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D17 -0.99932 -0.00012 -0.00009 -0.00127 -0.00137 -1.00068 D18 0.99931 0.00012 0.00009 0.00127 0.00136 1.00066 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.13241 0.00000 -0.00004 -0.00021 -0.00025 2.13216 D21 -2.13233 0.00000 0.00004 0.00021 0.00025 -2.13208 D22 -2.13234 0.00000 0.00004 0.00021 0.00025 -2.13209 D23 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D24 2.01848 0.00000 0.00008 0.00041 0.00050 2.01898 D25 2.13240 0.00000 -0.00004 -0.00021 -0.00025 2.13215 D26 -2.01840 0.00000 -0.00008 -0.00042 -0.00050 -2.01890 D27 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D30 -2.14233 0.00012 0.00009 0.00128 0.00137 -2.14096 D31 0.99927 0.00012 0.00009 0.00128 0.00137 1.00064 D32 2.14223 -0.00012 -0.00009 -0.00126 -0.00135 2.14088 D33 -0.99936 -0.00012 -0.00009 -0.00126 -0.00135 -1.00071 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002819 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-2.663985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724107 3.108231 0.000296 2 6 0 0.723624 3.108191 0.000172 3 6 0 1.408468 4.262361 0.000209 4 6 0 0.760518 5.594968 0.000372 5 6 0 -0.760863 5.595010 0.000479 6 6 0 -1.408887 4.262438 0.000449 7 1 0 2.509492 4.275468 0.000122 8 1 0 1.127381 6.161317 0.901221 9 1 0 -1.127568 6.161413 0.901357 10 1 0 -2.509910 4.275606 0.000557 11 1 0 -1.231404 2.132289 0.000262 12 1 0 1.230867 2.132221 0.000054 13 1 0 -1.127692 6.161504 -0.900293 14 1 0 1.127251 6.161476 -0.900429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447731 0.000000 3 C 2.424849 1.342058 0.000000 4 C 2.896200 2.487051 1.481783 0.000000 5 C 2.487051 2.896199 2.545968 1.521381 0.000000 6 C 1.342057 2.424848 2.817355 2.545968 1.481784 7 H 3.437819 2.133508 1.101101 2.190888 3.526530 8 H 3.682527 3.208814 2.120582 1.125552 2.167373 9 H 3.208833 3.682555 3.293925 2.167372 1.125552 10 H 2.133508 3.437819 3.918400 3.526530 2.190888 11 H 1.099915 2.185067 3.392069 3.994734 3.494545 12 H 2.185067 1.099915 2.137531 3.494545 3.994733 13 H 3.208803 3.682516 3.293897 2.167371 1.125553 14 H 3.682545 3.208823 2.120583 1.125552 2.167370 6 7 8 9 10 6 C 0.000000 7 H 3.918400 0.000000 8 H 3.293901 2.505721 0.000000 9 H 2.120585 4.194903 2.254949 0.000000 10 H 1.101101 5.019401 4.194876 2.505709 0.000000 11 H 2.137530 4.311324 4.754856 4.129963 2.495673 12 H 3.392068 2.495674 4.129942 4.754887 4.311323 13 H 2.120579 4.194876 2.886313 1.801650 2.505727 14 H 3.293922 2.505716 1.801650 2.886285 4.194904 11 12 13 14 11 H 0.000000 12 H 2.462271 0.000000 13 H 4.129930 4.754844 0.000000 14 H 4.754876 4.129952 2.254943 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279258 -0.723860 -0.000038 2 6 0 1.279251 0.723871 -0.000162 3 6 0 0.125060 1.408678 -0.000125 4 6 0 -1.207527 0.760685 0.000038 5 6 0 -1.207520 -0.760696 0.000144 6 6 0 0.125073 -1.408677 0.000115 7 1 0 0.111917 2.509701 -0.000212 8 1 0 -1.773888 1.127530 0.900886 9 1 0 -1.773911 -1.127419 0.901023 10 1 0 0.111940 -2.509700 0.000223 11 1 0 2.255216 -1.231126 -0.000072 12 1 0 2.255205 1.231146 -0.000280 13 1 0 -1.774002 -1.127543 -0.900628 14 1 0 -1.774047 1.127400 -0.900764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1445987 5.0130962 2.6252918 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5826957301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Cyclohexadiene\DW_CYCLO_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.279581289598E-01 A.U. after 8 cycles NFock= 7 Conv=0.45D-08 -V/T= 1.0014 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 -0.000174805 0.000073199 0.000000172 2 6 0.000175270 0.000073787 0.000000004 3 6 -0.000037666 0.000013478 0.000000006 4 6 0.000213177 0.000072554 0.000000053 5 6 -0.000213222 0.000072553 -0.000000433 6 6 0.000037344 0.000014238 0.000000053 7 1 0.000007538 0.000019012 -0.000000067 8 1 -0.000027282 -0.000065379 -0.000002403 9 1 0.000027198 -0.000065388 -0.000002259 10 1 -0.000007631 0.000019045 -0.000000253 11 1 -0.000012479 -0.000048250 0.000000237 12 1 0.000012503 -0.000048205 -0.000000163 13 1 0.000027167 -0.000065302 0.000002594 14 1 -0.000027110 -0.000065341 0.000002460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213222 RMS 0.000069450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180766 RMS 0.000034343 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.90D-06 DEPred=-2.66D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-03 DXNew= 1.0639D+00 2.0229D-02 Trust test= 1.09D+00 RLast= 6.74D-03 DXMaxT set to 6.33D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01793 0.01968 0.01971 0.02133 0.02163 Eigenvalues --- 0.02190 0.02207 0.04597 0.04787 0.05801 Eigenvalues --- 0.06603 0.10513 0.10546 0.10766 0.12869 Eigenvalues --- 0.13294 0.16000 0.16000 0.16054 0.22000 Eigenvalues --- 0.22009 0.22040 0.33755 0.33804 0.34942 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38040 Eigenvalues --- 0.41415 0.41827 0.47403 0.47737 0.53920 Eigenvalues --- 0.78168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.63656327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10143 -0.10143 Iteration 1 RMS(Cart)= 0.00020166 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73581 0.00018 -0.00003 0.00049 0.00046 2.73628 R2 2.53612 -0.00002 -0.00003 -0.00013 -0.00016 2.53596 R3 2.07854 0.00005 -0.00002 0.00012 0.00011 2.07864 R4 2.53612 -0.00003 -0.00003 -0.00013 -0.00016 2.53596 R5 2.07854 0.00005 -0.00002 0.00012 0.00011 2.07864 R6 2.80017 -0.00006 0.00002 -0.00014 -0.00012 2.80004 R7 2.08078 0.00001 -0.00001 0.00003 0.00002 2.08080 R8 2.87499 0.00014 0.00003 0.00041 0.00043 2.87543 R9 2.12699 -0.00004 -0.00009 -0.00011 -0.00020 2.12679 R10 2.12699 -0.00004 -0.00009 -0.00011 -0.00020 2.12679 R11 2.80017 -0.00006 0.00002 -0.00014 -0.00013 2.80004 R12 2.12698 -0.00004 -0.00009 -0.00011 -0.00020 2.12679 R13 2.12699 -0.00004 -0.00009 -0.00011 -0.00020 2.12679 R14 2.08078 0.00001 -0.00001 0.00003 0.00002 2.08080 A1 2.10630 0.00000 -0.00002 0.00000 -0.00002 2.10628 A2 2.05013 -0.00001 -0.00011 -0.00008 -0.00019 2.04994 A3 2.12676 0.00001 0.00013 0.00008 0.00021 2.12697 A4 2.10630 0.00000 -0.00002 0.00000 -0.00002 2.10628 A5 2.05013 -0.00001 -0.00011 -0.00008 -0.00019 2.04994 A6 2.12676 0.00001 0.00013 0.00008 0.00021 2.12697 A7 2.15350 -0.00001 0.00005 -0.00001 0.00004 2.15354 A8 2.11823 0.00002 0.00009 0.00016 0.00025 2.11847 A9 2.01146 -0.00002 -0.00014 -0.00015 -0.00029 2.01117 A10 2.02339 0.00001 -0.00003 0.00001 -0.00002 2.02337 A11 1.88607 -0.00002 0.00008 -0.00022 -0.00014 1.88593 A12 1.88607 -0.00002 0.00008 -0.00022 -0.00014 1.88593 A13 1.90273 0.00000 -0.00013 -0.00001 -0.00014 1.90259 A14 1.90273 0.00000 -0.00013 -0.00001 -0.00014 1.90258 A15 1.85573 0.00003 0.00017 0.00050 0.00066 1.85639 A16 2.02339 0.00001 -0.00003 0.00001 -0.00002 2.02337 A17 1.90273 0.00000 -0.00013 -0.00001 -0.00014 1.90259 A18 1.90273 0.00000 -0.00013 -0.00001 -0.00014 1.90259 A19 1.88608 -0.00002 0.00008 -0.00023 -0.00015 1.88593 A20 1.88607 -0.00002 0.00008 -0.00022 -0.00014 1.88593 A21 1.85573 0.00003 0.00017 0.00050 0.00066 1.85639 A22 2.15350 -0.00001 0.00005 -0.00001 0.00004 2.15354 A23 2.11823 0.00002 0.00009 0.00016 0.00025 2.11848 A24 2.01146 -0.00001 -0.00014 -0.00015 -0.00029 2.01117 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D14 2.14091 -0.00001 -0.00014 -0.00018 -0.00032 2.14059 D15 -2.14093 0.00001 0.00014 0.00017 0.00031 -2.14062 D16 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D17 -1.00068 -0.00001 -0.00014 -0.00018 -0.00032 -1.00100 D18 1.00066 0.00001 0.00014 0.00017 0.00031 1.00097 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.13216 -0.00002 -0.00003 -0.00029 -0.00032 2.13185 D21 -2.13208 0.00002 0.00003 0.00029 0.00032 -2.13177 D22 -2.13209 0.00002 0.00003 0.00029 0.00032 -2.13177 D23 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D24 2.01898 0.00004 0.00005 0.00058 0.00063 2.01961 D25 2.13215 -0.00002 -0.00002 -0.00029 -0.00031 2.13184 D26 -2.01890 -0.00004 -0.00005 -0.00058 -0.00063 -2.01953 D27 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D30 -2.14096 0.00001 0.00014 0.00018 0.00032 -2.14064 D31 1.00064 0.00001 0.00014 0.00018 0.00032 1.00096 D32 2.14088 -0.00001 -0.00014 -0.00017 -0.00031 2.14057 D33 -1.00071 -0.00001 -0.00014 -0.00017 -0.00031 -1.00102 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.966510D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3421 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0999 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3421 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0999 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4818 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5214 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.1256 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1256 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4818 -DE/DX = -0.0001 ! ! R12 R(5,9) 1.1256 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1256 -DE/DX = 0.0 ! ! R14 R(6,10) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6818 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.464 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.8542 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6818 -DE/DX = 0.0 ! ! A5 A(1,2,12) 117.4639 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.8542 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3863 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.3655 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.2483 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.9319 -DE/DX = 0.0 ! ! A11 A(3,4,8) 108.064 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.0641 -DE/DX = 0.0 ! ! A13 A(5,4,8) 109.0183 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.0181 -DE/DX = 0.0 ! ! A15 A(8,4,14) 106.3253 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.9319 -DE/DX = 0.0 ! ! A17 A(4,5,9) 109.0183 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.0181 -DE/DX = 0.0 ! ! A19 A(6,5,9) 108.0643 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.0638 -DE/DX = 0.0 ! ! A21 A(9,5,13) 106.3253 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.3863 -DE/DX = 0.0 ! ! A23 A(1,6,10) 121.3655 -DE/DX = 0.0 ! ! A24 A(5,6,10) 115.2483 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -180.0003 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -179.9998 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9992 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -179.9991 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.9997 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -179.9998 -DE/DX = 0.0 ! ! D12 D(12,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 122.6649 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -122.6664 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 179.9994 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -57.3349 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) 57.3338 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0018 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 122.1639 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.1595 -DE/DX = 0.0 ! ! D22 D(8,4,5,6) -122.1599 -DE/DX = 0.0 ! ! D23 D(8,4,5,9) 0.0022 -DE/DX = 0.0 ! ! D24 D(8,4,5,13) 115.6789 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 122.1635 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -115.6745 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 0.0022 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.002 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 179.9982 -DE/DX = 0.0 ! ! D30 D(9,5,6,1) -122.668 -DE/DX = 0.0 ! ! D31 D(9,5,6,10) 57.3323 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 122.6634 -DE/DX = 0.0 ! ! D33 D(13,5,6,10) -57.3364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724107 3.108231 0.000296 2 6 0 0.723624 3.108191 0.000172 3 6 0 1.408468 4.262361 0.000209 4 6 0 0.760518 5.594968 0.000372 5 6 0 -0.760863 5.595010 0.000479 6 6 0 -1.408887 4.262438 0.000449 7 1 0 2.509492 4.275468 0.000122 8 1 0 1.127381 6.161317 0.901221 9 1 0 -1.127568 6.161413 0.901357 10 1 0 -2.509910 4.275606 0.000557 11 1 0 -1.231404 2.132289 0.000262 12 1 0 1.230867 2.132221 0.000054 13 1 0 -1.127692 6.161504 -0.900293 14 1 0 1.127251 6.161476 -0.900429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447731 0.000000 3 C 2.424849 1.342058 0.000000 4 C 2.896200 2.487051 1.481783 0.000000 5 C 2.487051 2.896199 2.545968 1.521381 0.000000 6 C 1.342057 2.424848 2.817355 2.545968 1.481784 7 H 3.437819 2.133508 1.101101 2.190888 3.526530 8 H 3.682527 3.208814 2.120582 1.125552 2.167373 9 H 3.208833 3.682555 3.293925 2.167372 1.125552 10 H 2.133508 3.437819 3.918400 3.526530 2.190888 11 H 1.099915 2.185067 3.392069 3.994734 3.494545 12 H 2.185067 1.099915 2.137531 3.494545 3.994733 13 H 3.208803 3.682516 3.293897 2.167371 1.125553 14 H 3.682545 3.208823 2.120583 1.125552 2.167370 6 7 8 9 10 6 C 0.000000 7 H 3.918400 0.000000 8 H 3.293901 2.505721 0.000000 9 H 2.120585 4.194903 2.254949 0.000000 10 H 1.101101 5.019401 4.194876 2.505709 0.000000 11 H 2.137530 4.311324 4.754856 4.129963 2.495673 12 H 3.392068 2.495674 4.129942 4.754887 4.311323 13 H 2.120579 4.194876 2.886313 1.801650 2.505727 14 H 3.293922 2.505716 1.801650 2.886285 4.194904 11 12 13 14 11 H 0.000000 12 H 2.462271 0.000000 13 H 4.129930 4.754844 0.000000 14 H 4.754876 4.129952 2.254943 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279258 -0.723860 -0.000038 2 6 0 1.279251 0.723871 -0.000162 3 6 0 0.125060 1.408678 -0.000125 4 6 0 -1.207527 0.760685 0.000038 5 6 0 -1.207520 -0.760696 0.000144 6 6 0 0.125073 -1.408677 0.000115 7 1 0 0.111917 2.509701 -0.000212 8 1 0 -1.773888 1.127530 0.900886 9 1 0 -1.773911 -1.127419 0.901023 10 1 0 0.111940 -2.509700 0.000223 11 1 0 2.255216 -1.231126 -0.000072 12 1 0 2.255205 1.231146 -0.000280 13 1 0 -1.774002 -1.127543 -0.900628 14 1 0 -1.774047 1.127400 -0.900764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1445987 5.0130962 2.6252918 ********************************************************************** 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) Virtual (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 -- -1.41831 -1.15933 -1.15909 -0.87920 -0.83150 Alpha occ. eigenvalues -- -0.63820 -0.60793 -0.57502 -0.55092 -0.51306 Alpha occ. eigenvalues -- -0.49039 -0.45790 -0.43045 -0.42038 -0.41935 Alpha occ. eigenvalues -- -0.32073 Alpha virt. eigenvalues -- 0.01692 0.08305 0.14072 0.14201 0.14618 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16398 0.17317 0.17706 Alpha virt. eigenvalues -- 0.18062 0.19097 0.19317 0.21424 0.21478 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153993 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127716 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913884 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913884 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878263 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913884 0.000000 14 H 0.000000 0.913884 Mulliken charges: 1 1 C -0.139215 2 C -0.139215 3 C -0.153993 4 C -0.127716 5 C -0.127716 6 C -0.153993 7 H 0.121737 8 H 0.086116 9 H 0.086116 10 H 0.121737 11 H 0.126955 12 H 0.126955 13 H 0.086116 14 H 0.086116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012260 2 C -0.012260 3 C -0.032256 4 C 0.044516 5 C 0.044516 6 C -0.032256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4561 Y= 0.0000 Z= 0.0000 Tot= 0.4561 N-N= 1.315826957301D+02 E-N=-2.211810409041D+02 KE=-2.018490507723D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RAM1|ZDO|C6H8|DAW11|02-Dec-2013|0| |# opt=noeigen am1 geom=connectivity||Cyclohexadiene Optimisation||0,1 |C,-0.7241067825,3.1082309241,0.000295964|C,0.7236239969,3.1081909766, 0.0001723107|C,1.4084682961,4.2623607511,0.0002092315|C,0.7605177079,5 .5949681006,0.0003720472|C,-0.7608628676,5.5950098046,0.000478901|C,-1 .4088869701,4.2624380427,0.0004489521|H,2.5094916692,4.2754676093,0.00 01219984|H,1.1273808146,6.1613169192,0.9012206993|H,-1.1275676859,6.16 14129847,0.9013569941|H,-2.5099095186,4.2756057084,0.0005574927|H,-1.2 314041218,2.1322890263,0.0002620603|H,1.2308672877,2.1322209884,0.0000 540833|H,-1.1276918282,6.1615035606,-0.9002931593|H,1.1272506923,6.161 4761233,-0.9004293653||Version=EM64W-G09RevD.01|State=1-A|HF=0.0279581 |RMSD=4.545e-009|RMSF=6.945e-005|Dipole=0.000005,0.179429,0.0000138|PG =C01 [X(C6H8)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:33:44 2013.