Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4400. 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 08-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=1,75=-5/1,2,3; 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; 1/14=-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=1,75=-5,135=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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.10178 1.79285 0.05252 C -2.7658 1.62311 0.13903 H -4.51467 2.77996 0.04648 H -2.12222 2.47134 0.24493 C -5.03485 0.57016 -0.02286 C -4.5434 -0.69827 -0.06963 H -6.09418 0.72082 -0.02661 H -5.21928 -1.51767 0.05942 C -3.04346 -0.99937 -0.30292 H -2.88213 -1.21215 -1.33906 H -2.76674 -1.84833 0.28666 C -2.17355 0.20919 0.08313 H -2.16685 0.43076 -0.96366 H -1.11002 0.09327 0.06397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3495 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.5399 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,12) 1.534 estimate D2E/DX2 ! ! R6 R(5,6) 1.3611 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.5475 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5383 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8947 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2074 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.8949 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.1384 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.7241 estimate D2E/DX2 ! ! A6 A(4,2,12) 120.1375 estimate D2E/DX2 ! ! A7 A(1,5,6) 121.5231 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.2261 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.2466 estimate D2E/DX2 ! ! A10 A(5,6,8) 118.7788 estimate D2E/DX2 ! ! A11 A(5,6,9) 122.4431 estimate D2E/DX2 ! ! A12 A(8,6,9) 118.7781 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3175 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.782 estimate D2E/DX2 ! ! A15 A(6,9,12) 110.9409 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6825 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2993 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8053 estimate D2E/DX2 ! ! A19 A(2,12,9) 120.9957 estimate D2E/DX2 ! ! A20 A(2,12,13) 81.2109 estimate D2E/DX2 ! ! A21 A(2,12,14) 118.9644 estimate D2E/DX2 ! ! A22 A(9,12,13) 85.4531 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.1947 estimate D2E/DX2 ! ! A24 A(13,12,14) 89.9248 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 2.6956 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -177.2266 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -176.6716 estimate D2E/DX2 ! ! D4 D(5,1,2,12) 3.4062 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -3.2111 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 176.0373 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 177.4217 estimate D2E/DX2 ! ! D8 D(3,1,5,7) -3.3299 estimate D2E/DX2 ! ! D9 D(1,2,12,9) 10.2927 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 89.5461 estimate D2E/DX2 ! ! D11 D(1,2,12,14) 174.5496 estimate D2E/DX2 ! ! D12 D(4,2,12,9) -169.6295 estimate D2E/DX2 ! ! D13 D(4,2,12,13) -90.3761 estimate D2E/DX2 ! ! D14 D(4,2,12,14) -5.3726 estimate D2E/DX2 ! ! D15 D(1,5,6,8) 168.9078 estimate D2E/DX2 ! ! D16 D(1,5,6,9) -11.1104 estimate D2E/DX2 ! ! D17 D(7,5,6,8) -10.3405 estimate D2E/DX2 ! ! D18 D(7,5,6,9) 169.6414 estimate D2E/DX2 ! ! D19 D(5,6,9,10) -96.8915 estimate D2E/DX2 ! ! D20 D(5,6,9,11) 143.3606 estimate D2E/DX2 ! ! D21 D(5,6,9,12) 22.4746 estimate D2E/DX2 ! ! D22 D(8,6,9,10) 83.0904 estimate D2E/DX2 ! ! D23 D(8,6,9,11) -36.6576 estimate D2E/DX2 ! ! D24 D(8,6,9,12) -157.5436 estimate D2E/DX2 ! ! D25 D(6,9,12,2) -21.8441 estimate D2E/DX2 ! ! D26 D(6,9,12,13) -98.7477 estimate D2E/DX2 ! ! D27 D(6,9,12,14) 173.7812 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 98.1306 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 21.227 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -66.244 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -142.124 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 140.9724 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 53.5013 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 -4.101780 1.792849 0.052519 2 6 0 -2.765805 1.623112 0.139032 3 1 0 -4.514666 2.779960 0.046476 4 1 0 -2.122223 2.471339 0.244927 5 6 0 -5.034848 0.570158 -0.022864 6 6 0 -4.543396 -0.698266 -0.069628 7 1 0 -6.094181 0.720824 -0.026606 8 1 0 -5.219285 -1.517668 0.059420 9 6 0 -3.043456 -0.999373 -0.302916 10 1 0 -2.882130 -1.212148 -1.339063 11 1 0 -2.766742 -1.848330 0.286662 12 6 0 -2.173551 0.209190 0.083126 13 1 0 -2.166846 0.430763 -0.963660 14 1 0 -1.110021 0.093272 0.063967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 H 1.070000 2.098900 0.000000 4 H 2.101432 1.070000 2.420416 0.000000 5 C 1.539893 2.506687 2.271260 3.488493 0.000000 6 C 2.532903 2.931239 3.480281 4.000927 1.361107 7 H 2.263881 3.452484 2.596199 4.349078 1.070000 8 H 3.494050 3.986277 4.355027 5.053551 2.097571 9 C 3.007139 2.673918 4.070613 3.632444 2.550981 10 H 3.529030 3.199530 4.530101 4.081000 3.089206 11 H 3.885271 3.474580 4.953180 4.367686 3.330045 12 C 2.495391 1.533970 3.477214 2.268509 2.885924 13 H 2.575241 1.731004 3.471506 2.372050 3.021583 14 H 3.440830 2.255585 4.337073 2.590850 3.954647 6 7 8 9 10 6 C 0.000000 7 H 2.102523 0.000000 8 H 1.070000 2.404931 0.000000 9 C 1.547549 3.513168 2.265866 0.000000 10 H 2.152985 3.971926 2.740692 1.070000 0.000000 11 H 2.146180 4.215512 2.485145 1.070000 1.749578 12 C 2.542238 3.955395 3.501299 1.538307 2.131879 13 H 2.778847 4.047983 3.763039 1.802864 1.830769 14 H 3.525967 5.024329 4.413751 2.250922 2.610170 11 12 13 14 11 H 0.000000 12 C 2.150974 0.000000 13 H 2.667854 1.070000 0.000000 14 H 2.562057 1.070000 1.512216 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 -1.446053 0.436103 0.051170 2 6 0 -1.193380 -0.883962 -0.070125 3 1 0 -2.453347 0.777806 0.167347 4 1 0 -2.000895 -1.585579 -0.093637 5 6 0 -0.290679 1.453229 0.008313 6 6 0 1.006768 1.052853 -0.086251 7 1 0 -0.513906 2.499152 0.041715 8 1 0 1.758327 1.785911 -0.292855 9 6 0 1.435390 -0.423146 0.094350 10 1 0 1.768435 -0.574515 1.099869 11 1 0 2.233772 -0.635702 -0.585581 12 6 0 0.256409 -1.374599 -0.172354 13 1 0 0.148973 -1.402642 0.891869 14 1 0 0.447913 -2.427299 -0.179350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0791573 4.7704919 2.5375191 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 131.1972930886 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) = 0.133385950598 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0066 ********************************************************************** 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 -- -1.40662 -1.16232 -1.15636 -0.88800 -0.82581 Alpha occ. eigenvalues -- -0.63724 -0.62933 -0.56677 -0.53896 -0.52283 Alpha occ. eigenvalues -- -0.49886 -0.44304 -0.43729 -0.42957 -0.39131 Alpha occ. eigenvalues -- -0.31913 Alpha virt. eigenvalues -- 0.02207 0.07471 0.10002 0.13976 0.14140 Alpha virt. eigenvalues -- 0.15385 0.16216 0.17062 0.17506 0.17940 Alpha virt. eigenvalues -- 0.18538 0.18812 0.19539 0.21020 0.21276 Alpha virt. eigenvalues -- 0.22325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116268 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870222 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867577 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174321 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.873052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874763 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.082004 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.920527 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916820 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181738 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 H 0.000000 0.000000 4 H 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 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.944794 0.000000 14 H 0.000000 0.876574 Mulliken charges: 1 1 C -0.174850 2 C -0.116268 3 H 0.129778 4 H 0.132423 5 C -0.126491 6 C -0.174321 7 H 0.126948 8 H 0.125237 9 C -0.082004 10 H 0.079473 11 H 0.083180 12 C -0.181738 13 H 0.055206 14 H 0.123426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045072 2 C 0.016156 5 C 0.000457 6 C -0.049084 9 C 0.080649 12 C -0.003106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1718 Y= -0.5148 Z= 0.7795 Tot= 0.9498 N-N= 1.311972930886D+02 E-N=-2.202794757908D+02 KE=-2.014147801181D+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 -0.020188432 -0.070440179 -0.004649786 2 6 -0.026935668 -0.049802386 0.041804226 3 1 -0.014291559 0.013179542 -0.001713066 4 1 0.017857576 0.009593853 0.002003982 5 6 0.071128695 0.020409367 0.002459586 6 6 0.040206691 0.041385171 -0.008930153 7 1 -0.016993245 0.009906165 0.004034122 8 1 -0.007008822 -0.019190033 -0.002267046 9 6 -0.059627348 0.037133176 0.071407604 10 1 0.001197154 -0.012672169 -0.034797629 11 1 0.008102250 -0.029278413 0.018785133 12 6 -0.044479721 0.040179710 -0.050694944 13 1 0.019908768 0.020487164 -0.082600742 14 1 0.031123661 -0.010890966 0.045158714 ------------------------------------------------------------------- Cartesian Forces: Max 0.082600742 RMS 0.034664127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085175862 RMS 0.019177909 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 --- 0.00309 0.00753 0.00867 0.01254 0.01418 Eigenvalues --- 0.01550 0.01698 0.02097 0.03929 0.05635 Eigenvalues --- 0.05857 0.08891 0.09296 0.11027 0.15368 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.21400 Eigenvalues --- 0.21458 0.21999 0.27325 0.27653 0.28541 Eigenvalues --- 0.28744 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50739 Eigenvalues --- 0.53617 RFO step: Lambda=-8.96975699D-02 EMin= 3.09204873D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.05574667 RMS(Int)= 0.00281049 Iteration 2 RMS(Cart)= 0.00250839 RMS(Int)= 0.00174592 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00174591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55017 -0.00900 0.00000 -0.01084 -0.01083 2.53934 R2 2.02201 0.01768 0.00000 0.02818 0.02818 2.05019 R3 2.90998 -0.07009 0.00000 -0.14066 -0.14116 2.76882 R4 2.02201 0.01854 0.00000 0.02956 0.02956 2.05156 R5 2.89878 -0.03766 0.00000 -0.07076 -0.07025 2.82854 R6 2.57212 -0.02671 0.00000 -0.03324 -0.03377 2.53835 R7 2.02201 0.01820 0.00000 0.02902 0.02902 2.05102 R8 2.02201 0.01885 0.00000 0.03004 0.03004 2.05205 R9 2.92444 -0.04445 0.00000 -0.08829 -0.08839 2.83606 R10 2.02201 0.03640 0.00000 0.05801 0.05801 2.08002 R11 2.02201 0.03568 0.00000 0.05686 0.05686 2.07887 R12 2.90698 -0.00232 0.00000 -0.00154 -0.00103 2.90595 R13 2.02201 0.08518 0.00000 0.13576 0.13576 2.15777 R14 2.02201 0.03131 0.00000 0.04990 0.04990 2.07191 A1 2.09256 0.00726 0.00000 0.02276 0.02279 2.11535 A2 2.09801 0.00206 0.00000 0.00330 0.00303 2.10105 A3 2.09256 -0.00936 0.00000 -0.02628 -0.02626 2.06631 A4 2.09681 0.00846 0.00000 0.02280 0.02242 2.11923 A5 2.08958 0.00013 0.00000 0.00467 0.00532 2.09490 A6 2.09680 -0.00860 0.00000 -0.02749 -0.02787 2.06892 A7 2.12098 0.00554 0.00000 0.00960 0.00861 2.12959 A8 2.08089 -0.01049 0.00000 -0.02767 -0.02746 2.05343 A9 2.08125 0.00489 0.00000 0.01763 0.01777 2.09902 A10 2.07308 0.00436 0.00000 0.01390 0.01399 2.08707 A11 2.13703 0.00594 0.00000 0.01546 0.01519 2.15223 A12 2.07307 -0.01030 0.00000 -0.02936 -0.02927 2.04380 A13 1.90795 -0.00129 0.00000 -0.00947 -0.00944 1.89851 A14 1.89860 -0.00036 0.00000 -0.00575 -0.00617 1.89243 A15 1.93628 -0.00385 0.00000 -0.00112 -0.00059 1.93570 A16 1.91432 -0.00224 0.00000 -0.00765 -0.00771 1.90661 A17 1.89018 0.00190 0.00000 0.00394 0.00381 1.89399 A18 1.91646 0.00580 0.00000 0.01985 0.01966 1.93612 A19 2.11177 -0.00531 0.00000 -0.00063 -0.00756 2.10422 A20 1.41740 0.00906 0.00000 0.07110 0.07233 1.48973 A21 2.07632 0.00531 0.00000 0.02401 0.01544 2.09176 A22 1.49144 0.01748 0.00000 0.10247 0.10319 1.59463 A23 2.06289 0.00808 0.00000 0.03237 0.02372 2.08660 A24 1.56948 0.00239 0.00000 0.02913 0.02672 1.59621 D1 0.04705 0.00245 0.00000 0.01381 0.01360 0.06065 D2 -3.09319 0.00419 0.00000 0.02965 0.03001 -3.06318 D3 -3.08350 0.00630 0.00000 0.03673 0.03655 -3.04695 D4 0.05945 0.00804 0.00000 0.05258 0.05296 0.11241 D5 -0.05604 0.00134 0.00000 0.01676 0.01721 -0.03883 D6 3.07243 -0.00408 0.00000 -0.02186 -0.02094 3.05149 D7 3.09659 0.00508 0.00000 0.03938 0.03922 3.13581 D8 -0.05812 -0.00034 0.00000 0.00076 0.00107 -0.05705 D9 0.17964 -0.01990 0.00000 -0.13013 -0.12981 0.04983 D10 1.56287 0.00828 0.00000 0.03833 0.03754 1.60042 D11 3.04647 0.01512 0.00000 0.10773 0.10752 -3.12920 D12 -2.96059 -0.01817 0.00000 -0.11433 -0.11391 -3.07451 D13 -1.57736 0.01001 0.00000 0.05414 0.05344 -1.52392 D14 -0.09377 0.01685 0.00000 0.12353 0.12341 0.02964 D15 2.94800 -0.00527 0.00000 -0.03377 -0.03391 2.91409 D16 -0.19391 -0.00363 0.00000 -0.01907 -0.01873 -0.21265 D17 -0.18048 0.00026 0.00000 0.00519 0.00555 -0.17492 D18 2.96080 0.00189 0.00000 0.01989 0.02072 2.98153 D19 -1.69107 -0.00651 0.00000 -0.05027 -0.05039 -1.74147 D20 2.50211 -0.00281 0.00000 -0.03194 -0.03203 2.47008 D21 0.39225 -0.00736 0.00000 -0.05212 -0.05203 0.34022 D22 1.45020 -0.00488 0.00000 -0.03556 -0.03556 1.41464 D23 -0.63980 -0.00118 0.00000 -0.01723 -0.01720 -0.65700 D24 -2.74965 -0.00573 0.00000 -0.03741 -0.03720 -2.78685 D25 -0.38125 0.01976 0.00000 0.12576 0.12522 -0.25603 D26 -1.72347 -0.00327 0.00000 -0.02391 -0.02328 -1.74675 D27 3.03305 -0.01460 0.00000 -0.10910 -0.11016 2.92289 D28 1.71270 0.01706 0.00000 0.11594 0.11567 1.82837 D29 0.37048 -0.00597 0.00000 -0.03373 -0.03282 0.33766 D30 -1.15618 -0.01731 0.00000 -0.11892 -0.11971 -1.27588 D31 -2.48053 0.01889 0.00000 0.12067 0.12035 -2.36018 D32 2.46043 -0.00414 0.00000 -0.02899 -0.02815 2.43229 D33 0.93377 -0.01547 0.00000 -0.11418 -0.11503 0.81874 Item Value Threshold Converged? Maximum Force 0.085176 0.000450 NO RMS Force 0.019178 0.000300 NO Maximum Displacement 0.244971 0.001800 NO RMS Displacement 0.055917 0.001200 NO Predicted change in Energy=-5.307118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.117860 1.753014 0.052115 2 6 0 -2.786902 1.594628 0.147791 3 1 0 -4.569310 2.739349 0.071523 4 1 0 -2.125833 2.441655 0.303198 5 6 0 -4.998415 0.585468 -0.038773 6 6 0 -4.517433 -0.668195 -0.074491 7 1 0 -6.069539 0.760315 -0.027978 8 1 0 -5.192813 -1.505827 0.071826 9 6 0 -3.067430 -0.988857 -0.291277 10 1 0 -2.920369 -1.269374 -1.345422 11 1 0 -2.799815 -1.840736 0.351284 12 6 0 -2.183533 0.231054 0.017357 13 1 0 -2.091376 0.479575 -1.093293 14 1 0 -1.098299 0.103616 0.107531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343760 0.000000 3 H 1.084915 2.119713 0.000000 4 H 2.122602 1.085641 2.472423 0.000000 5 C 1.465197 2.438033 2.198977 3.437165 0.000000 6 C 2.457222 2.857362 3.411065 3.941264 1.343239 7 H 2.191099 3.391560 2.485389 4.299930 1.085354 8 H 3.431612 3.925176 4.290720 5.004250 2.103221 9 C 2.956211 2.635503 4.035689 3.606719 2.504189 10 H 3.538633 3.232647 4.560328 4.137749 3.076694 11 H 3.839503 3.441410 4.917983 4.335370 3.297340 12 C 2.461543 1.496797 3.462139 2.229751 2.837661 13 H 2.653346 1.807592 3.550145 2.408553 3.094205 14 H 3.441124 2.253024 4.358474 2.561355 3.932492 6 7 8 9 10 6 C 0.000000 7 H 2.109938 0.000000 8 H 1.085898 2.431874 0.000000 9 C 1.500776 3.484479 2.217286 0.000000 10 H 2.127744 3.971470 2.688588 1.100699 0.000000 11 H 2.122816 4.195283 2.432427 1.100091 1.794380 12 C 2.502832 3.922144 3.474980 1.537762 2.156705 13 H 2.870729 4.127892 3.862414 1.937061 1.951825 14 H 3.509886 5.016258 4.399617 2.286924 2.704831 11 12 13 14 11 H 0.000000 12 C 2.187149 0.000000 13 H 2.823567 1.141841 0.000000 14 H 2.595203 1.096405 1.602974 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 -1.459244 0.237876 0.048119 2 6 0 -1.025343 -1.026480 -0.089083 3 1 0 -2.516301 0.461857 0.145602 4 1 0 -1.719240 -1.858165 -0.162720 5 6 0 -0.509792 1.353615 0.026494 6 6 0 0.814696 1.159556 -0.084705 7 1 0 -0.914689 2.360217 0.054871 8 1 0 1.462780 2.001327 -0.309614 9 6 0 1.466714 -0.183466 0.068566 10 1 0 1.888120 -0.259064 1.082588 11 1 0 2.279564 -0.261572 -0.668573 12 6 0 0.442996 -1.315262 -0.120507 13 1 0 0.345816 -1.452997 1.008823 14 1 0 0.793782 -2.346638 -0.244276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2117624 4.9207403 2.6172631 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 131.7915292337 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997192 -0.000541 -0.001298 -0.074874 Ang= -8.59 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) = 0.836774666328E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0041 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 -0.007722001 -0.019643918 -0.002863571 2 6 -0.007440499 -0.026583726 0.034514362 3 1 -0.006142336 0.007642619 -0.000729556 4 1 0.008485290 0.004052031 0.000750381 5 6 0.018991994 0.010631478 0.003110205 6 6 0.014653416 0.006307913 -0.004511697 7 1 -0.009984324 0.004157997 0.002855472 8 1 -0.004105463 -0.010273599 -0.003552605 9 6 -0.019022062 0.023418900 0.047786688 10 1 0.001425730 -0.007622679 -0.012440532 11 1 0.005713330 -0.010971357 0.006908068 12 6 -0.015277296 0.023323089 -0.081589041 13 1 0.014757663 0.004008829 -0.027686602 14 1 0.005666559 -0.008447577 0.037448429 ------------------------------------------------------------------- Cartesian Forces: Max 0.081589041 RMS 0.020213719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028993924 RMS 0.008361819 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= -4.97D-02 DEPred=-5.31D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 5.0454D-01 1.5092D+00 Trust test= 9.37D-01 RLast= 5.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00760 0.00885 0.01286 0.01458 Eigenvalues --- 0.01570 0.01789 0.02141 0.03867 0.05611 Eigenvalues --- 0.05913 0.08962 0.09313 0.11014 0.15883 Eigenvalues --- 0.15979 0.15993 0.15998 0.16133 0.21445 Eigenvalues --- 0.21590 0.22003 0.27106 0.27575 0.28640 Eigenvalues --- 0.31715 0.35201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38681 0.51236 Eigenvalues --- 0.55536 RFO step: Lambda=-3.31474744D-02 EMin= 2.86163991D-03 Quartic linear search produced a step of 0.91794. Iteration 1 RMS(Cart)= 0.07825362 RMS(Int)= 0.03691209 Iteration 2 RMS(Cart)= 0.02254330 RMS(Int)= 0.01239415 Iteration 3 RMS(Cart)= 0.00104077 RMS(Int)= 0.01234535 Iteration 4 RMS(Cart)= 0.00001156 RMS(Int)= 0.01234535 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.01234535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53934 0.00496 -0.00994 0.02732 0.01785 2.55719 R2 2.05019 0.00949 0.02587 0.00195 0.02782 2.07801 R3 2.76882 -0.01678 -0.12957 0.10177 -0.03156 2.73726 R4 2.05156 0.00844 0.02713 -0.00423 0.02290 2.07447 R5 2.82854 -0.01429 -0.06448 0.02159 -0.03857 2.78997 R6 2.53835 0.00093 -0.03099 0.04584 0.01058 2.54894 R7 2.05102 0.01055 0.02663 0.00523 0.03186 2.08289 R8 2.05205 0.01000 0.02758 0.00159 0.02917 2.08122 R9 2.83606 -0.01139 -0.08113 0.06030 -0.02190 2.81415 R10 2.08002 0.01405 0.05325 -0.01867 0.03458 2.11460 R11 2.07887 0.01392 0.05220 -0.01767 0.03452 2.11339 R12 2.90595 -0.00803 -0.00095 -0.03889 -0.03605 2.86990 R13 2.15777 0.02899 0.12462 -0.05972 0.06490 2.22267 R14 2.07191 0.00967 0.04580 -0.02602 0.01978 2.09169 A1 2.11535 0.00288 0.02092 -0.01110 0.01050 2.12585 A2 2.10105 -0.00055 0.00278 -0.00491 -0.00425 2.09679 A3 2.06631 -0.00238 -0.02410 0.01550 -0.00802 2.05829 A4 2.11923 0.00291 0.02058 -0.00798 0.00928 2.12851 A5 2.09490 0.00289 0.00489 0.01776 0.02873 2.12363 A6 2.06892 -0.00583 -0.02558 -0.01007 -0.03903 2.02989 A7 2.12959 -0.00229 0.00791 -0.02290 -0.02262 2.10697 A8 2.05343 -0.00159 -0.02520 0.02090 -0.00158 2.05184 A9 2.09902 0.00371 0.01632 0.00070 0.01948 2.11850 A10 2.08707 0.00338 0.01284 0.00570 0.02024 2.10731 A11 2.15223 0.00078 0.01394 -0.00943 0.00052 2.15275 A12 2.04380 -0.00419 -0.02687 0.00347 -0.02170 2.02210 A13 1.89851 -0.00049 -0.00866 0.00742 -0.00260 1.89591 A14 1.89243 -0.00139 -0.00567 0.01037 0.00265 1.89508 A15 1.93570 0.00429 -0.00054 0.04894 0.05309 1.98879 A16 1.90661 -0.00109 -0.00707 -0.02030 -0.02708 1.87953 A17 1.89399 -0.00245 0.00350 -0.03244 -0.03025 1.86373 A18 1.93612 0.00105 0.01804 -0.01440 0.00118 1.93730 A19 2.10422 -0.00292 -0.00694 0.00463 -0.04492 2.05930 A20 1.48973 0.01048 0.06639 0.15100 0.21913 1.70886 A21 2.09176 0.00324 0.01418 0.01929 -0.03326 2.05851 A22 1.59463 0.01032 0.09473 0.09069 0.18844 1.78307 A23 2.08660 0.00055 0.02177 -0.01190 -0.05183 2.03477 A24 1.59621 0.00244 0.02453 0.08118 0.10480 1.70101 D1 0.06065 0.00185 0.01249 0.01387 0.02640 0.08705 D2 -3.06318 0.00380 0.02754 0.03343 0.06204 -3.00114 D3 -3.04695 0.00377 0.03355 0.03146 0.06599 -2.98096 D4 0.11241 0.00572 0.04861 0.05102 0.10163 0.21403 D5 -0.03883 0.00224 0.01580 0.03302 0.04923 0.01040 D6 3.05149 -0.00124 -0.01922 0.00412 -0.01415 3.03734 D7 3.13581 0.00401 0.03600 0.05063 0.08696 -3.06042 D8 -0.05705 0.00052 0.00098 0.02172 0.02358 -0.03347 D9 0.04983 -0.01483 -0.11916 -0.16741 -0.28001 -0.23018 D10 1.60042 0.00367 0.03446 0.02724 0.06037 1.66078 D11 -3.12920 0.01222 0.09869 0.20625 0.30156 -2.82764 D12 -3.07451 -0.01302 -0.10456 -0.14842 -0.24673 2.96195 D13 -1.52392 0.00548 0.04905 0.04624 0.09365 -1.43027 D14 0.02964 0.01403 0.11328 0.22524 0.33485 0.36449 D15 2.91409 -0.00271 -0.03113 -0.00892 -0.04063 2.87346 D16 -0.21265 -0.00076 -0.01720 0.01232 -0.00464 -0.21729 D17 -0.17492 0.00102 0.00510 0.02017 0.02586 -0.14906 D18 2.98153 0.00297 0.01902 0.04141 0.06185 3.04338 D19 -1.74147 -0.00577 -0.04626 -0.10268 -0.14919 -1.89066 D20 2.47008 -0.00339 -0.02940 -0.08846 -0.11690 2.35318 D21 0.34022 -0.00649 -0.04776 -0.10833 -0.15584 0.18439 D22 1.41464 -0.00392 -0.03265 -0.08195 -0.11514 1.29949 D23 -0.65700 -0.00155 -0.01579 -0.06773 -0.08285 -0.73985 D24 -2.78685 -0.00465 -0.03415 -0.08760 -0.12179 -2.90864 D25 -0.25603 0.01444 0.11494 0.18207 0.29023 0.03420 D26 -1.74675 -0.00390 -0.02137 -0.04677 -0.06737 -1.81412 D27 2.92289 -0.01260 -0.10112 -0.19115 -0.28389 2.63900 D28 1.82837 0.01488 0.10618 0.20019 0.29910 2.12747 D29 0.33766 -0.00345 -0.03013 -0.02864 -0.05850 0.27916 D30 -1.27588 -0.01216 -0.10988 -0.17303 -0.27503 -1.55091 D31 -2.36018 0.01261 0.11047 0.14584 0.24845 -2.11173 D32 2.43229 -0.00572 -0.02584 -0.08300 -0.10915 2.32314 D33 0.81874 -0.01442 -0.10559 -0.22739 -0.32567 0.49307 Item Value Threshold Converged? Maximum Force 0.028994 0.000450 NO RMS Force 0.008362 0.000300 NO Maximum Displacement 0.381057 0.001800 NO RMS Displacement 0.096087 0.001200 NO Predicted change in Energy=-4.248670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.143749 1.744201 0.068277 2 6 0 -2.804460 1.565178 0.141872 3 1 0 -4.602062 2.738399 0.171794 4 1 0 -2.120914 2.388273 0.387549 5 6 0 -5.024240 0.601302 -0.060798 6 6 0 -4.526094 -0.651651 -0.097258 7 1 0 -6.109898 0.786240 -0.015814 8 1 0 -5.181846 -1.522876 0.057303 9 6 0 -3.079053 -0.952204 -0.280042 10 1 0 -2.928318 -1.373790 -1.305568 11 1 0 -2.782505 -1.738706 0.457658 12 6 0 -2.177812 0.265150 -0.169505 13 1 0 -1.911440 0.479282 -1.294939 14 1 0 -1.146539 0.086887 0.190863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353205 0.000000 3 H 1.099635 2.146792 0.000000 4 H 2.146772 1.097760 2.515002 0.000000 5 C 1.448496 2.428488 2.190780 3.438544 0.000000 6 C 2.431809 2.817009 3.401558 3.906542 1.348840 7 H 2.188721 3.399637 2.473801 4.317547 1.102216 8 H 3.428055 3.898102 4.302060 4.977495 2.133289 9 C 2.919847 2.567222 4.017993 3.538714 2.499040 10 H 3.617539 3.278407 4.679115 4.203768 3.137408 11 H 3.759687 3.319014 4.841175 4.180260 3.281739 12 C 2.471648 1.476386 3.480005 2.195723 2.868269 13 H 2.905440 2.010245 3.807147 2.553213 3.350749 14 H 3.427096 2.221811 4.355631 2.506884 3.919760 6 7 8 9 10 6 C 0.000000 7 H 2.140700 0.000000 8 H 1.101332 2.489707 0.000000 9 C 1.489185 3.504001 2.204814 0.000000 10 H 2.129410 4.056062 2.637808 1.118999 0.000000 11 H 2.128316 4.203698 2.442070 1.118359 1.806486 12 C 2.521939 3.969441 3.503242 1.518686 2.130732 13 H 3.090286 4.399709 4.066049 2.107722 2.113771 14 H 3.471289 5.016646 4.346594 2.244120 2.747293 11 12 13 14 11 H 0.000000 12 C 2.185046 0.000000 13 H 2.958010 1.176184 0.000000 14 H 2.465837 1.106872 1.716583 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 -1.377829 -0.523003 0.036569 2 6 0 -0.338360 -1.375616 -0.117439 3 1 0 -2.417876 -0.878070 0.074338 4 1 0 -0.488300 -2.448993 -0.291959 5 6 0 -1.147533 0.906775 0.065559 6 6 0 0.097539 1.407088 -0.071734 7 1 0 -2.031065 1.565243 0.091439 8 1 0 0.253827 2.472859 -0.301171 9 6 0 1.328447 0.572815 0.009046 10 1 0 1.855438 0.805231 0.968432 11 1 0 2.009102 0.859683 -0.830683 12 6 0 1.061189 -0.922167 0.006514 13 1 0 1.223430 -1.204819 1.136644 14 1 0 1.854720 -1.566491 -0.418130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1519262 4.9929785 2.6305832 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 131.5606917856 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964182 -0.002200 -0.004853 -0.265188 Ang= -30.76 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) = 0.427397375530E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0021 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 0.009937157 -0.002963111 0.000415520 2 6 -0.010922930 -0.004098081 0.011940191 3 1 0.000094553 -0.000742924 0.000371817 4 1 0.000519785 0.001270886 -0.001245460 5 6 0.003680579 -0.005027468 0.004589731 6 6 0.001154803 0.004534476 0.000129882 7 1 0.001657671 0.000093117 0.000174030 8 1 0.000350658 -0.000316116 -0.005544088 9 6 -0.005707352 0.007687495 0.016373459 10 1 -0.001611987 -0.005166431 -0.002405494 11 1 0.002054029 -0.001409631 0.001874271 12 6 0.002327340 0.012400604 -0.057478738 13 1 -0.000412453 -0.003055402 0.010226657 14 1 -0.003121852 -0.003207415 0.020578222 ------------------------------------------------------------------- Cartesian Forces: Max 0.057478738 RMS 0.010835563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011296232 RMS 0.003577928 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.09D-02 DEPred=-4.25D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1858D+00 Trust test= 9.64D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00785 0.00890 0.01327 0.01491 Eigenvalues --- 0.01593 0.01942 0.02554 0.03537 0.05514 Eigenvalues --- 0.05857 0.09352 0.09599 0.11033 0.13844 Eigenvalues --- 0.15859 0.15888 0.15989 0.16019 0.20434 Eigenvalues --- 0.21777 0.21993 0.26966 0.27916 0.28648 Eigenvalues --- 0.31427 0.35078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37652 0.39623 0.51021 Eigenvalues --- 0.56053 RFO step: Lambda=-9.56999302D-03 EMin= 2.66306667D-03 Quartic linear search produced a step of 0.55912. Iteration 1 RMS(Cart)= 0.07407797 RMS(Int)= 0.02779024 Iteration 2 RMS(Cart)= 0.01945599 RMS(Int)= 0.01354738 Iteration 3 RMS(Cart)= 0.00083612 RMS(Int)= 0.01351622 Iteration 4 RMS(Cart)= 0.00001756 RMS(Int)= 0.01351620 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.01351620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55719 -0.01130 0.00998 -0.03671 -0.02571 2.53148 R2 2.07801 -0.00068 0.01555 -0.01847 -0.00292 2.07509 R3 2.73726 -0.00174 -0.01765 0.02147 -0.00015 2.73711 R4 2.07447 0.00100 0.01280 -0.01015 0.00265 2.07712 R5 2.78997 -0.00213 -0.02157 0.01962 0.00299 2.79296 R6 2.54894 -0.00734 0.00592 -0.02177 -0.02087 2.52807 R7 2.08289 -0.00161 0.01782 -0.02390 -0.00609 2.07680 R8 2.08122 -0.00074 0.01631 -0.01955 -0.00324 2.07797 R9 2.81415 -0.00638 -0.01225 -0.00808 -0.02177 2.79238 R10 2.11460 0.00393 0.01934 -0.00795 0.01139 2.12599 R11 2.11339 0.00277 0.01930 -0.01224 0.00707 2.12046 R12 2.86990 -0.00064 -0.02016 0.01740 0.00116 2.87106 R13 2.22267 -0.01044 0.03629 -0.08775 -0.05147 2.17120 R14 2.09169 0.00431 0.01106 0.00091 0.01197 2.10366 A1 2.12585 -0.00023 0.00587 -0.00881 -0.00266 2.12319 A2 2.09679 0.00098 -0.00238 0.00724 0.00390 2.10069 A3 2.05829 -0.00078 -0.00448 0.00342 -0.00081 2.05747 A4 2.12851 -0.00010 0.00519 -0.01323 -0.01226 2.11625 A5 2.12363 -0.00017 0.01607 -0.00608 0.01815 2.14179 A6 2.02989 0.00025 -0.02182 0.02060 -0.00548 2.02441 A7 2.10697 0.00075 -0.01265 0.01496 -0.00568 2.10129 A8 2.05184 -0.00072 -0.00089 0.00291 0.00494 2.05678 A9 2.11850 -0.00009 0.01089 -0.00916 0.00465 2.12315 A10 2.10731 0.00119 0.01132 -0.00345 0.00998 2.11729 A11 2.15275 -0.00061 0.00029 -0.00101 -0.00549 2.14726 A12 2.02210 -0.00060 -0.01214 0.00628 -0.00373 2.01837 A13 1.89591 -0.00092 -0.00145 -0.01543 -0.01901 1.87691 A14 1.89508 -0.00032 0.00148 -0.00583 -0.00604 1.88905 A15 1.98879 0.00048 0.02969 0.00050 0.03493 2.02372 A16 1.87953 -0.00092 -0.01514 -0.00341 -0.01817 1.86136 A17 1.86373 0.00080 -0.01692 0.03203 0.01370 1.87744 A18 1.93730 0.00077 0.00066 -0.00786 -0.00913 1.92817 A19 2.05930 -0.00181 -0.02512 0.00623 -0.05384 2.00546 A20 1.70886 0.00435 0.12252 0.02297 0.14516 1.85401 A21 2.05851 -0.00156 -0.01859 -0.03517 -0.12565 1.93286 A22 1.78307 0.00300 0.10536 0.01150 0.11718 1.90025 A23 2.03477 -0.00264 -0.02898 -0.03035 -0.12247 1.91230 A24 1.70101 0.00393 0.05860 0.07646 0.15059 1.85160 D1 0.08705 0.00054 0.01476 -0.00317 0.01160 0.09865 D2 -3.00114 0.00097 0.03469 -0.03384 0.00118 -2.99996 D3 -2.98096 0.00120 0.03690 -0.03344 0.00433 -2.97663 D4 0.21403 0.00164 0.05682 -0.06411 -0.00609 0.20795 D5 0.01040 0.00087 0.02753 0.01064 0.03775 0.04815 D6 3.03734 0.00027 -0.00791 0.09463 0.08633 3.12367 D7 -3.06042 0.00149 0.04862 -0.01795 0.03083 -3.02958 D8 -0.03347 0.00089 0.01318 0.06604 0.07941 0.04594 D9 -0.23018 -0.00480 -0.15656 0.04115 -0.10270 -0.33288 D10 1.66078 0.00079 0.03375 0.07063 0.10839 1.76917 D11 -2.82764 0.00745 0.16861 0.16345 0.31662 -2.51102 D12 2.96195 -0.00438 -0.13795 0.01306 -0.11236 2.84959 D13 -1.43027 0.00121 0.05236 0.04253 0.09873 -1.33154 D14 0.36449 0.00787 0.18722 0.13536 0.30697 0.67145 D15 2.87346 -0.00011 -0.02272 0.11019 0.08699 2.96045 D16 -0.21729 0.00025 -0.00259 0.06515 0.06202 -0.15527 D17 -0.14906 0.00055 0.01446 0.02208 0.03655 -0.11251 D18 3.04338 0.00091 0.03458 -0.02296 0.01158 3.05495 D19 -1.89066 -0.00433 -0.08342 -0.11367 -0.19713 -2.08779 D20 2.35318 -0.00256 -0.06536 -0.09798 -0.16254 2.19064 D21 0.18439 -0.00366 -0.08713 -0.08361 -0.17098 0.01340 D22 1.29949 -0.00404 -0.06438 -0.15643 -0.22117 1.07832 D23 -0.73985 -0.00227 -0.04632 -0.14074 -0.18658 -0.92643 D24 -2.90864 -0.00337 -0.06809 -0.12638 -0.19503 -3.10367 D25 0.03420 0.00544 0.16228 0.02922 0.18036 0.21456 D26 -1.81412 -0.00092 -0.03767 -0.00759 -0.04774 -1.86185 D27 2.63900 -0.00632 -0.15873 -0.09313 -0.23557 2.40343 D28 2.12747 0.00513 0.16723 0.03221 0.18800 2.31547 D29 0.27916 -0.00123 -0.03271 -0.00460 -0.04010 0.23906 D30 -1.55091 -0.00663 -0.15377 -0.09013 -0.22793 -1.77884 D31 -2.11173 0.00491 0.13892 0.04268 0.16931 -1.94242 D32 2.32314 -0.00145 -0.06103 0.00587 -0.05879 2.26435 D33 0.49307 -0.00685 -0.18209 -0.07966 -0.24662 0.24645 Item Value Threshold Converged? Maximum Force 0.011296 0.000450 NO RMS Force 0.003578 0.000300 NO Maximum Displacement 0.272597 0.001800 NO RMS Displacement 0.083416 0.001200 NO Predicted change in Energy=-1.247799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.137437 1.732486 0.112470 2 6 0 -2.808903 1.561375 0.096741 3 1 0 -4.589523 2.716802 0.292854 4 1 0 -2.125106 2.382389 0.354654 5 6 0 -5.023721 0.595671 -0.029178 6 6 0 -4.526494 -0.642818 -0.121955 7 1 0 -6.106344 0.781202 0.006788 8 1 0 -5.178197 -1.526360 -0.060376 9 6 0 -3.083996 -0.921894 -0.279444 10 1 0 -2.949667 -1.475059 -1.249830 11 1 0 -2.771162 -1.624873 0.537294 12 6 0 -2.171740 0.292552 -0.313758 13 1 0 -1.804618 0.451379 -1.390827 14 1 0 -1.262020 0.092831 0.295957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339600 0.000000 3 H 1.098089 2.131685 0.000000 4 H 2.128498 1.099164 2.487771 0.000000 5 C 1.448417 2.419475 2.188933 3.426610 0.000000 6 C 2.418344 2.802929 3.385718 3.891748 1.337796 7 H 2.189225 3.389672 2.475707 4.305237 1.098994 8 H 3.425366 3.895169 4.298340 4.977141 2.127875 9 C 2.882545 2.526622 3.979227 3.498548 2.475514 10 H 3.681711 3.324604 4.758224 4.258424 3.174840 11 H 3.649526 3.216782 4.713420 4.063114 3.213367 12 C 2.473670 1.477971 3.477160 2.194622 2.882128 13 H 3.056662 2.110341 3.965176 2.622636 3.498219 14 H 3.315141 2.142231 4.237630 2.447537 3.809063 6 7 8 9 10 6 C 0.000000 7 H 2.130806 0.000000 8 H 1.099616 2.488134 0.000000 9 C 1.477663 3.480956 2.190673 0.000000 10 H 2.109765 4.078531 2.526614 1.125026 0.000000 11 H 2.116656 4.146574 2.482083 1.122098 1.802254 12 C 2.540979 3.977768 3.522986 1.519299 2.146124 13 H 3.196234 4.535081 4.130689 2.181252 2.245480 14 H 3.372332 4.901526 4.252670 2.163412 2.774147 11 12 13 14 11 H 0.000000 12 C 2.181768 0.000000 13 H 2.993774 1.148949 0.000000 14 H 2.299187 1.113208 1.807820 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 -1.242789 -0.773602 0.012088 2 6 0 -0.064843 -1.402235 -0.096510 3 1 0 -2.192869 -1.324073 0.000837 4 1 0 -0.010875 -2.482386 -0.292785 5 6 0 -1.298482 0.672725 0.066376 6 6 0 -0.179965 1.397884 -0.046591 7 1 0 -2.287745 1.145998 0.138210 8 1 0 -0.217101 2.489128 -0.176826 9 6 0 1.171516 0.800456 -0.038348 10 1 0 1.729691 1.236654 0.835641 11 1 0 1.709719 1.136768 -0.963732 12 6 0 1.228905 -0.712350 0.089687 13 1 0 1.587571 -0.982554 1.147247 14 1 0 1.995553 -1.116804 -0.608811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1656444 5.0436634 2.6533424 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 131.7932541839 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995281 0.000627 -0.006310 -0.096831 Ang= 11.14 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) = 0.304177484547E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0015 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 -0.004400811 0.000101007 0.001194737 2 6 0.004753057 0.002709754 -0.001110466 3 1 -0.001345303 0.000558711 0.001502934 4 1 0.001277938 0.001362127 -0.002075940 5 6 -0.003430929 0.006443905 0.001256155 6 6 -0.000307857 -0.004152932 -0.000297520 7 1 -0.000646037 0.000925025 0.001003612 8 1 -0.000676685 -0.001202520 -0.003214953 9 6 0.002581564 -0.003006012 -0.002175779 10 1 0.000058257 -0.002262737 -0.000322937 11 1 0.001702645 0.000075141 0.001586283 12 6 0.000071895 0.001128774 -0.012247826 13 1 -0.003509412 -0.002302191 0.011024406 14 1 0.003871678 -0.000378051 0.003877292 ------------------------------------------------------------------- Cartesian Forces: Max 0.012247826 RMS 0.003459514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011774314 RMS 0.002351603 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-1.25D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 1.4270D+00 2.7749D+00 Trust test= 9.87D-01 RLast= 9.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00773 0.00892 0.01318 0.01481 Eigenvalues --- 0.01596 0.01861 0.03220 0.03380 0.05244 Eigenvalues --- 0.05617 0.09623 0.09825 0.09983 0.12473 Eigenvalues --- 0.15829 0.15954 0.15996 0.16041 0.19839 Eigenvalues --- 0.21761 0.21988 0.27370 0.28011 0.28599 Eigenvalues --- 0.31451 0.35221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37257 0.37305 0.39019 0.51076 Eigenvalues --- 0.58113 RFO step: Lambda=-3.07258242D-03 EMin= 2.76984341D-03 Quartic linear search produced a step of 0.08276. Iteration 1 RMS(Cart)= 0.05429355 RMS(Int)= 0.00179713 Iteration 2 RMS(Cart)= 0.00214251 RMS(Int)= 0.00077132 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00077131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 0.00624 -0.00213 0.01192 0.00992 2.54140 R2 2.07509 0.00130 -0.00024 0.00274 0.00250 2.07758 R3 2.73711 0.00075 -0.00001 0.00138 0.00117 2.73828 R4 2.07712 0.00133 0.00022 0.00292 0.00313 2.08025 R5 2.79296 0.00342 0.00025 0.01333 0.01390 2.80686 R6 2.52807 0.00880 -0.00173 0.01670 0.01466 2.54272 R7 2.07680 0.00083 -0.00050 0.00130 0.00080 2.07760 R8 2.07797 0.00119 -0.00027 0.00239 0.00212 2.08009 R9 2.79238 0.00487 -0.00180 0.01710 0.01515 2.80753 R10 2.12599 0.00140 0.00094 0.00272 0.00366 2.12965 R11 2.12046 0.00158 0.00058 0.00337 0.00395 2.12441 R12 2.87106 0.00226 0.00010 0.00964 0.00991 2.88097 R13 2.17120 -0.01177 -0.00426 -0.03220 -0.03646 2.13474 R14 2.10366 0.00536 0.00099 0.01446 0.01545 2.11911 A1 2.12319 0.00097 -0.00022 0.00470 0.00469 2.12789 A2 2.10069 -0.00014 0.00032 0.00612 0.00481 2.10550 A3 2.05747 -0.00081 -0.00007 -0.00788 -0.00774 2.04973 A4 2.11625 0.00080 -0.00101 0.00314 0.00233 2.11858 A5 2.14179 -0.00047 0.00150 0.00152 0.00212 2.14391 A6 2.02441 -0.00032 -0.00045 -0.00349 -0.00374 2.02067 A7 2.10129 -0.00013 -0.00047 0.00700 0.00441 2.10570 A8 2.05678 -0.00081 0.00041 -0.00799 -0.00716 2.04963 A9 2.12315 0.00095 0.00039 0.00379 0.00460 2.12775 A10 2.11729 0.00027 0.00083 0.00023 0.00186 2.11915 A11 2.14726 0.00049 -0.00045 0.00536 0.00327 2.15054 A12 2.01837 -0.00076 -0.00031 -0.00565 -0.00516 2.01321 A13 1.87691 0.00064 -0.00157 0.00637 0.00515 1.88206 A14 1.88905 0.00120 -0.00050 0.00478 0.00445 1.89350 A15 2.02372 -0.00188 0.00289 -0.01070 -0.00900 2.01472 A16 1.86136 -0.00047 -0.00150 -0.00136 -0.00296 1.85840 A17 1.87744 0.00083 0.00113 0.01526 0.01676 1.89420 A18 1.92817 -0.00022 -0.00076 -0.01314 -0.01362 1.91456 A19 2.00546 0.00265 -0.00446 0.01853 0.01125 2.01671 A20 1.85401 -0.00015 0.01201 0.00303 0.01525 1.86926 A21 1.93286 -0.00161 -0.01040 -0.01632 -0.02931 1.90355 A22 1.90025 -0.00176 0.00970 -0.00692 0.00288 1.90313 A23 1.91230 0.00016 -0.01014 0.00128 -0.01135 1.90095 A24 1.85160 0.00053 0.01246 -0.00089 0.01274 1.86434 D1 0.09865 -0.00116 0.00096 -0.02540 -0.02421 0.07443 D2 -2.99996 -0.00163 0.00010 -0.05928 -0.05894 -3.05889 D3 -2.97663 -0.00161 0.00036 -0.07817 -0.07782 -3.05444 D4 0.20795 -0.00208 -0.00050 -0.11205 -0.11254 0.09541 D5 0.04815 0.00015 0.00312 0.01714 0.02047 0.06862 D6 3.12367 0.00045 0.00714 0.06432 0.07148 -3.08804 D7 -3.02958 -0.00035 0.00255 -0.03413 -0.03124 -3.06082 D8 0.04594 -0.00005 0.00657 0.01305 0.01977 0.06572 D9 -0.33288 0.00155 -0.00850 0.09245 0.08449 -0.24839 D10 1.76917 0.00084 0.00897 0.09718 0.10642 1.87559 D11 -2.51102 0.00058 0.02621 0.08972 0.11499 -2.39603 D12 2.84959 0.00108 -0.00930 0.06008 0.05144 2.90103 D13 -1.33154 0.00037 0.00817 0.06481 0.07337 -1.25817 D14 0.67145 0.00011 0.02541 0.05735 0.08194 0.75339 D15 2.96045 0.00115 0.00720 0.08666 0.09404 3.05449 D16 -0.15527 0.00130 0.00513 0.08971 0.09514 -0.06013 D17 -0.11251 0.00091 0.00303 0.03811 0.04116 -0.07135 D18 3.05495 0.00106 0.00096 0.04115 0.04225 3.09721 D19 -2.08779 -0.00143 -0.01632 -0.11596 -0.13222 -2.22001 D20 2.19064 -0.00180 -0.01345 -0.12002 -0.13366 2.05697 D21 0.01340 -0.00110 -0.01415 -0.09850 -0.11264 -0.09924 D22 1.07832 -0.00129 -0.01831 -0.11315 -0.13127 0.94705 D23 -0.92643 -0.00167 -0.01544 -0.11720 -0.13272 -1.05915 D24 -3.10367 -0.00097 -0.01614 -0.09568 -0.11169 3.06782 D25 0.21456 -0.00020 0.01493 0.01013 0.02440 0.23897 D26 -1.86185 -0.00045 -0.00395 -0.00076 -0.00490 -1.86675 D27 2.40343 -0.00019 -0.01950 0.00346 -0.01545 2.38798 D28 2.31547 0.00002 0.01556 0.02280 0.03772 2.35319 D29 0.23906 -0.00023 -0.00332 0.01191 0.00842 0.24747 D30 -1.77884 0.00003 -0.01886 0.01613 -0.00214 -1.78098 D31 -1.94242 -0.00018 0.01401 0.02285 0.03630 -1.90611 D32 2.26435 -0.00043 -0.00487 0.01196 0.00700 2.27136 D33 0.24645 -0.00017 -0.02041 0.01618 -0.00355 0.24290 Item Value Threshold Converged? Maximum Force 0.011774 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.256344 0.001800 NO RMS Displacement 0.054208 0.001200 NO Predicted change in Energy=-1.984557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.139043 1.731805 0.160450 2 6 0 -2.806986 1.577932 0.057658 3 1 0 -4.596682 2.708641 0.372721 4 1 0 -2.116754 2.413417 0.250933 5 6 0 -5.027363 0.597160 0.008207 6 6 0 -4.533291 -0.643004 -0.160301 7 1 0 -6.108696 0.791117 0.050831 8 1 0 -5.192904 -1.523491 -0.196028 9 6 0 -3.080541 -0.931442 -0.276788 10 1 0 -2.922641 -1.534858 -1.215407 11 1 0 -2.778224 -1.591686 0.581399 12 6 0 -2.172209 0.291861 -0.328703 13 1 0 -1.782286 0.416960 -1.381525 14 1 0 -1.281309 0.111272 0.327943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344849 0.000000 3 H 1.099409 2.140276 0.000000 4 H 2.135986 1.100823 2.500407 0.000000 5 C 1.449038 2.427845 2.185569 3.439383 0.000000 6 C 2.428586 2.821381 3.394357 3.917968 1.345551 7 H 2.185507 3.394173 2.463066 4.313641 1.099416 8 H 3.440153 3.921197 4.311601 5.016146 2.136885 9 C 2.899050 2.546300 3.996343 3.520718 2.491579 10 H 3.747493 3.365045 4.830306 4.288179 3.236137 11 H 3.615884 3.212726 4.673666 4.072788 3.190332 12 C 2.486191 1.485327 3.494409 2.200012 2.891128 13 H 3.108184 2.114028 4.031130 2.600505 3.534735 14 H 3.289503 2.133503 4.211892 2.450259 3.790942 6 7 8 9 10 6 C 0.000000 7 H 2.140837 0.000000 8 H 1.100738 2.501405 0.000000 9 C 1.485681 3.499181 2.195250 0.000000 10 H 2.121991 4.143002 2.488646 1.126964 0.000000 11 H 2.128468 4.129321 2.537660 1.124189 1.803495 12 C 2.545002 3.986129 3.526712 1.524543 2.164785 13 H 3.191072 4.572686 4.099155 2.173499 2.266627 14 H 3.373826 4.882893 4.271718 2.165684 2.790277 11 12 13 14 11 H 0.000000 12 C 2.177909 0.000000 13 H 2.979869 1.129657 0.000000 14 H 2.281461 1.121383 1.807402 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 -1.307635 -0.673001 -0.016361 2 6 0 -0.179601 -1.404344 -0.052345 3 1 0 -2.303275 -1.138393 -0.044845 4 1 0 -0.208740 -2.497153 -0.181692 5 6 0 -1.248183 0.773456 0.046402 6 6 0 -0.066436 1.414440 -0.009469 7 1 0 -2.200752 1.316613 0.125832 8 1 0 -0.010740 2.513207 -0.044570 9 6 0 1.240218 0.709343 -0.061834 10 1 0 1.888414 1.122091 0.762502 11 1 0 1.748726 0.972348 -1.029329 12 6 0 1.172794 -0.806347 0.087735 13 1 0 1.558653 -1.093345 1.109924 14 1 0 1.860773 -1.276655 -0.662595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1311608 5.0022954 2.6275705 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 131.5206334051 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999202 0.001256 -0.002826 0.039834 Ang= 4.58 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) = 0.284004780552E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 0.002910601 -0.001630318 -0.001426812 2 6 -0.002727350 -0.002257521 0.000719756 3 1 0.000051377 -0.000040019 0.001306634 4 1 -0.000023040 -0.000030761 -0.002039627 5 6 0.002919130 -0.003288637 -0.001269568 6 6 0.001365859 0.003747389 0.001309054 7 1 -0.000179517 -0.000280849 0.000994670 8 1 -0.000018173 0.000274595 -0.001610371 9 6 -0.002004512 0.002535971 -0.001720381 10 1 0.000268994 0.000233632 0.001158917 11 1 -0.000186057 0.000570106 0.000559458 12 6 -0.003004238 0.000850053 -0.000625025 13 1 -0.000443998 -0.000517940 0.002127551 14 1 0.001070924 -0.000165703 0.000515745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747389 RMS 0.001592794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005028778 RMS 0.001130870 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.02D-03 DEPred=-1.98D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.4000D+00 1.3464D+00 Trust test= 1.02D+00 RLast= 4.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00653 0.00902 0.01325 0.01478 Eigenvalues --- 0.01596 0.01732 0.03219 0.03397 0.05184 Eigenvalues --- 0.05591 0.09703 0.09823 0.09847 0.12409 Eigenvalues --- 0.15811 0.15998 0.16006 0.16087 0.20233 Eigenvalues --- 0.21858 0.21995 0.27774 0.28524 0.29206 Eigenvalues --- 0.31173 0.35542 0.36216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37484 0.38465 0.51546 Eigenvalues --- 0.67207 RFO step: Lambda=-9.20667843D-04 EMin= 2.79533705D-03 Quartic linear search produced a step of 0.32546. Iteration 1 RMS(Cart)= 0.04486785 RMS(Int)= 0.00116751 Iteration 2 RMS(Cart)= 0.00140389 RMS(Int)= 0.00041181 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00041181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54140 -0.00382 0.00323 -0.00884 -0.00555 2.53585 R2 2.07758 0.00020 0.00081 0.00100 0.00181 2.07940 R3 2.73828 -0.00135 0.00038 -0.00614 -0.00577 2.73251 R4 2.08025 -0.00040 0.00102 -0.00121 -0.00019 2.08007 R5 2.80686 -0.00330 0.00452 -0.01485 -0.01025 2.79661 R6 2.54272 -0.00503 0.00477 -0.01335 -0.00866 2.53406 R7 2.07760 0.00017 0.00026 0.00108 0.00134 2.07894 R8 2.08009 -0.00016 0.00069 -0.00018 0.00051 2.08061 R9 2.80753 -0.00336 0.00493 -0.01673 -0.01187 2.79566 R10 2.12965 -0.00105 0.00119 -0.00342 -0.00223 2.12742 R11 2.12441 0.00004 0.00129 0.00035 0.00163 2.12604 R12 2.88097 -0.00300 0.00323 -0.01442 -0.01117 2.86980 R13 2.13474 -0.00219 -0.01187 -0.00506 -0.01693 2.11782 R14 2.11911 0.00118 0.00503 0.00331 0.00834 2.12744 A1 2.12789 -0.00002 0.00153 -0.00093 0.00096 2.12884 A2 2.10550 -0.00009 0.00157 -0.00021 0.00010 2.10560 A3 2.04973 0.00011 -0.00252 0.00115 -0.00101 2.04872 A4 2.11858 0.00037 0.00076 0.00178 0.00296 2.12153 A5 2.14391 0.00012 0.00069 0.00325 0.00287 2.14678 A6 2.02067 -0.00048 -0.00122 -0.00518 -0.00597 2.01470 A7 2.10570 0.00003 0.00144 -0.00144 -0.00140 2.10430 A8 2.04963 0.00017 -0.00233 0.00267 0.00079 2.05042 A9 2.12775 -0.00021 0.00150 -0.00124 0.00071 2.12846 A10 2.11915 -0.00003 0.00061 0.00074 0.00199 2.12114 A11 2.15054 0.00007 0.00107 -0.00099 -0.00122 2.14932 A12 2.01321 -0.00004 -0.00168 0.00033 -0.00071 2.01250 A13 1.88206 0.00030 0.00168 0.00838 0.01046 1.89252 A14 1.89350 -0.00035 0.00145 -0.00814 -0.00646 1.88704 A15 2.01472 0.00030 -0.00293 0.00452 0.00029 2.01501 A16 1.85840 0.00013 -0.00096 0.00092 -0.00014 1.85827 A17 1.89420 -0.00039 0.00546 0.00033 0.00607 1.90027 A18 1.91456 0.00000 -0.00443 -0.00594 -0.01005 1.90451 A19 2.01671 -0.00032 0.00366 -0.00329 -0.00075 2.01596 A20 1.86926 0.00046 0.00496 0.00586 0.01105 1.88031 A21 1.90355 -0.00006 -0.00954 0.00025 -0.00891 1.89464 A22 1.90313 -0.00047 0.00094 -0.00172 -0.00060 1.90253 A23 1.90095 0.00060 -0.00370 0.00116 -0.00230 1.89865 A24 1.86434 -0.00021 0.00415 -0.00223 0.00186 1.86621 D1 0.07443 -0.00107 -0.00788 -0.05890 -0.06675 0.00768 D2 -3.05889 -0.00088 -0.01918 -0.03515 -0.05428 -3.11317 D3 -3.05444 -0.00079 -0.02533 -0.06051 -0.08586 -3.14031 D4 0.09541 -0.00060 -0.03663 -0.03676 -0.07338 0.02203 D5 0.06862 0.00003 0.00666 0.00340 0.01006 0.07867 D6 -3.08804 -0.00022 0.02326 0.00300 0.02618 -3.06185 D7 -3.06082 0.00030 -0.01017 0.00188 -0.00821 -3.06903 D8 0.06572 0.00005 0.00644 0.00148 0.00792 0.07363 D9 -0.24839 0.00072 0.02750 0.02640 0.05391 -0.19448 D10 1.87559 0.00024 0.03464 0.02644 0.06102 1.93661 D11 -2.39603 0.00021 0.03742 0.02704 0.06448 -2.33156 D12 2.90103 0.00090 0.01674 0.04889 0.06565 2.96669 D13 -1.25817 0.00042 0.02388 0.04892 0.07275 -1.18541 D14 0.75339 0.00039 0.02667 0.04952 0.07622 0.82961 D15 3.05449 0.00059 0.03061 0.04442 0.07502 3.12951 D16 -0.06013 0.00053 0.03096 0.04072 0.07170 0.01157 D17 -0.07135 0.00085 0.01340 0.04481 0.05816 -0.01320 D18 3.09721 0.00078 0.01375 0.04111 0.05483 -3.13114 D19 -2.22001 -0.00037 -0.04303 -0.05825 -0.10124 -2.32125 D20 2.05697 -0.00051 -0.04350 -0.05951 -0.10316 1.95381 D21 -0.09924 -0.00045 -0.03666 -0.04847 -0.08513 -0.18437 D22 0.94705 -0.00044 -0.04272 -0.06175 -0.10441 0.84264 D23 -1.05915 -0.00058 -0.04319 -0.06301 -0.10634 -1.16549 D24 3.06782 -0.00051 -0.03635 -0.05197 -0.08830 2.97952 D25 0.23897 -0.00014 0.00794 0.01501 0.02280 0.26177 D26 -1.86675 -0.00016 -0.00159 0.01093 0.00936 -1.85739 D27 2.38798 0.00002 -0.00503 0.01390 0.00873 2.39671 D28 2.35319 0.00016 0.01227 0.02922 0.04132 2.39451 D29 0.24747 0.00014 0.00274 0.02514 0.02788 0.27535 D30 -1.78098 0.00032 -0.00070 0.02810 0.02725 -1.75373 D31 -1.90611 0.00010 0.01182 0.02725 0.03904 -1.86707 D32 2.27136 0.00008 0.00228 0.02317 0.02559 2.29695 D33 0.24290 0.00026 -0.00116 0.02614 0.02497 0.26787 Item Value Threshold Converged? Maximum Force 0.005029 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.213327 0.001800 NO RMS Displacement 0.044873 0.001200 NO Predicted change in Energy=-5.892591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.134765 1.721572 0.191300 2 6 0 -2.809782 1.577121 0.035453 3 1 0 -4.589834 2.692074 0.439997 4 1 0 -2.119519 2.425793 0.157473 5 6 0 -5.023457 0.592685 0.027876 6 6 0 -4.532404 -0.635370 -0.193359 7 1 0 -6.104862 0.784566 0.091332 8 1 0 -5.193971 -1.507836 -0.308915 9 6 0 -3.083794 -0.925474 -0.270807 10 1 0 -2.896982 -1.565848 -1.177675 11 1 0 -2.803486 -1.548644 0.622966 12 6 0 -2.176989 0.291103 -0.333117 13 1 0 -1.775602 0.394208 -1.374379 14 1 0 -1.293485 0.119733 0.343247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341914 0.000000 3 H 1.100369 2.139009 0.000000 4 H 2.135015 1.100725 2.500637 0.000000 5 C 1.445983 2.422712 2.182958 3.436559 0.000000 6 C 2.421003 2.813343 3.387672 3.913543 1.340969 7 H 2.183863 3.389516 2.460785 4.310564 1.100128 8 H 3.435289 3.914066 4.308723 5.014301 2.134173 9 C 2.885296 2.536112 3.982468 3.513437 2.481192 10 H 3.770057 3.370095 4.859270 4.280218 3.261060 11 H 3.557099 3.180507 4.605237 4.059636 3.141289 12 C 2.480754 1.479904 3.490586 2.191092 2.885074 13 H 3.127122 2.111028 4.061040 2.567526 3.543201 14 H 3.265248 2.125529 4.182369 2.456574 3.773041 6 7 8 9 10 6 C 0.000000 7 H 2.137731 0.000000 8 H 1.101009 2.499006 0.000000 9 C 1.479402 3.490306 2.189393 0.000000 10 H 2.123505 4.174365 2.456474 1.125783 0.000000 11 H 2.118871 4.077449 2.566025 1.125053 1.803149 12 C 2.534929 3.981438 3.512684 1.518630 2.163316 13 H 3.170930 4.587284 4.054408 2.161203 2.266717 14 H 3.368786 4.863622 4.276457 2.162112 2.779494 11 12 13 14 11 H 0.000000 12 C 2.165933 0.000000 13 H 2.969951 1.120700 0.000000 14 H 2.267560 1.125795 1.804997 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 -1.281014 -0.711892 -0.034841 2 6 0 -0.132703 -1.406168 -0.025001 3 1 0 -2.261551 -1.208226 -0.089726 4 1 0 -0.123785 -2.505540 -0.078827 5 6 0 -1.269650 0.732352 0.035152 6 6 0 -0.110683 1.406723 0.020406 7 1 0 -2.240763 1.245058 0.101134 8 1 0 -0.083939 2.506636 0.061609 9 6 0 1.208813 0.745371 -0.080464 10 1 0 1.890487 1.190537 0.697055 11 1 0 1.654172 1.003825 -1.080764 12 6 0 1.196365 -0.764342 0.083395 13 1 0 1.621010 -1.026073 1.086959 14 1 0 1.877604 -1.218488 -0.689315 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1605390 5.0334538 2.6432027 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 131.7313297625 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.000841 -0.002264 -0.016192 Ang= 1.88 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) = 0.278831449722E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.000226226 0.002773760 -0.000118497 2 6 -0.000211118 0.001852283 0.000836051 3 1 0.000323884 -0.000144808 0.000336458 4 1 -0.000072302 0.000247252 -0.000144424 5 6 -0.002312676 0.000065518 0.000001870 6 6 -0.001817381 -0.002142015 0.000140827 7 1 0.000021774 -0.000105225 0.000132200 8 1 -0.000267229 0.000090703 -0.000137830 9 6 0.001122089 -0.002146607 -0.000943060 10 1 0.000326108 0.000093241 0.000524963 11 1 -0.000417640 -0.000456771 0.000562236 12 6 0.001328521 -0.000691557 0.002567113 13 1 0.001813128 0.000570479 -0.002876630 14 1 -0.000063383 -0.000006250 -0.000881276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876630 RMS 0.001144336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374596 RMS 0.000870710 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 Update second derivatives using D2CorX and points 5 6 DE= -5.17D-04 DEPred=-5.89D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 2.4000D+00 1.0847D+00 Trust test= 8.78D-01 RLast= 3.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00617 0.00903 0.01326 0.01482 Eigenvalues --- 0.01596 0.01650 0.03161 0.03414 0.05179 Eigenvalues --- 0.05596 0.09700 0.09826 0.09959 0.12350 Eigenvalues --- 0.15860 0.15998 0.16008 0.16084 0.20172 Eigenvalues --- 0.21858 0.22006 0.27764 0.28648 0.29778 Eigenvalues --- 0.34033 0.36153 0.37055 0.37230 0.37230 Eigenvalues --- 0.37248 0.37434 0.37690 0.39586 0.51760 Eigenvalues --- 0.72569 RFO step: Lambda=-1.57010926D-04 EMin= 2.72793689D-03 Quartic linear search produced a step of -0.08399. Iteration 1 RMS(Cart)= 0.01037513 RMS(Int)= 0.00006666 Iteration 2 RMS(Cart)= 0.00007088 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53585 0.00107 0.00047 -0.00042 0.00005 2.53590 R2 2.07940 -0.00019 -0.00015 -0.00052 -0.00068 2.07872 R3 2.73251 0.00280 0.00048 0.00779 0.00828 2.74079 R4 2.08007 0.00013 0.00002 -0.00017 -0.00016 2.07991 R5 2.79661 0.00286 0.00086 0.00560 0.00646 2.80307 R6 2.53406 0.00238 0.00073 0.00119 0.00192 2.53598 R7 2.07894 -0.00003 -0.00011 -0.00022 -0.00033 2.07861 R8 2.08061 0.00010 -0.00004 -0.00011 -0.00016 2.08045 R9 2.79566 0.00279 0.00100 0.00526 0.00626 2.80192 R10 2.12742 -0.00042 0.00019 -0.00210 -0.00191 2.12551 R11 2.12604 0.00060 -0.00014 0.00127 0.00113 2.12717 R12 2.86980 0.00290 0.00094 0.00619 0.00712 2.87691 R13 2.11782 0.00337 0.00142 0.00601 0.00743 2.12524 R14 2.12744 -0.00058 -0.00070 -0.00051 -0.00121 2.12624 A1 2.12884 -0.00024 -0.00008 -0.00131 -0.00142 2.12742 A2 2.10560 -0.00001 -0.00001 -0.00030 -0.00026 2.10534 A3 2.04872 0.00025 0.00008 0.00165 0.00169 2.05041 A4 2.12153 -0.00036 -0.00025 -0.00060 -0.00088 2.12066 A5 2.14678 0.00036 -0.00024 0.00027 0.00007 2.14685 A6 2.01470 0.00000 0.00050 0.00021 0.00068 2.01538 A7 2.10430 0.00015 0.00012 0.00092 0.00110 2.10540 A8 2.05042 0.00001 -0.00007 0.00035 0.00026 2.05069 A9 2.12846 -0.00015 -0.00006 -0.00128 -0.00136 2.12710 A10 2.12114 -0.00011 -0.00017 -0.00061 -0.00080 2.12034 A11 2.14932 -0.00029 0.00010 -0.00189 -0.00174 2.14758 A12 2.01250 0.00040 0.00006 0.00252 0.00256 2.01506 A13 1.89252 0.00026 -0.00088 0.00614 0.00525 1.89777 A14 1.88704 -0.00045 0.00054 -0.00692 -0.00638 1.88066 A15 2.01501 0.00005 -0.00002 -0.00118 -0.00117 2.01384 A16 1.85827 -0.00009 0.00001 -0.00044 -0.00042 1.85785 A17 1.90027 -0.00020 -0.00051 0.00143 0.00091 1.90119 A18 1.90451 0.00041 0.00084 0.00100 0.00182 1.90633 A19 2.01596 -0.00025 0.00006 -0.00128 -0.00119 2.01477 A20 1.88031 -0.00001 -0.00093 0.00071 -0.00023 1.88008 A21 1.89464 0.00014 0.00075 0.00164 0.00237 1.89701 A22 1.90253 0.00042 0.00005 0.00396 0.00400 1.90653 A23 1.89865 0.00012 0.00019 0.00126 0.00145 1.90010 A24 1.86621 -0.00044 -0.00016 -0.00686 -0.00701 1.85919 D1 0.00768 -0.00019 0.00561 -0.02637 -0.02075 -0.01307 D2 -3.11317 -0.00020 0.00456 -0.01871 -0.01414 -3.12731 D3 -3.14031 0.00007 0.00721 -0.01795 -0.01073 3.13215 D4 0.02203 0.00006 0.00616 -0.01028 -0.00412 0.01790 D5 0.07867 -0.00007 -0.00084 0.00326 0.00242 0.08109 D6 -3.06185 -0.00011 -0.00220 0.00305 0.00086 -3.06099 D7 -3.06903 0.00017 0.00069 0.01130 0.01200 -3.05703 D8 0.07363 0.00013 -0.00066 0.01109 0.01043 0.08407 D9 -0.19448 -0.00001 -0.00453 0.00009 -0.00444 -0.19891 D10 1.93661 0.00036 -0.00512 0.00490 -0.00022 1.93639 D11 -2.33156 -0.00009 -0.00542 -0.00194 -0.00735 -2.33891 D12 2.96669 -0.00001 -0.00551 0.00733 0.00182 2.96851 D13 -1.18541 0.00036 -0.00611 0.01214 0.00604 -1.17938 D14 0.82961 -0.00010 -0.00640 0.00530 -0.00109 0.82851 D15 3.12951 0.00012 -0.00630 0.01557 0.00928 3.13879 D16 0.01157 0.00008 -0.00602 0.01480 0.00879 0.02036 D17 -0.01320 0.00016 -0.00488 0.01579 0.01091 -0.00229 D18 -3.13114 0.00012 -0.00461 0.01502 0.01042 -3.12072 D19 -2.32125 -0.00002 0.00850 -0.02977 -0.02126 -2.34252 D20 1.95381 0.00018 0.00866 -0.02882 -0.02014 1.93367 D21 -0.18437 -0.00004 0.00715 -0.02396 -0.01680 -0.20117 D22 0.84264 -0.00006 0.00877 -0.03046 -0.02169 0.82095 D23 -1.16549 0.00014 0.00893 -0.02951 -0.02056 -1.18605 D24 2.97952 -0.00008 0.00742 -0.02465 -0.01723 2.96229 D25 0.26177 -0.00001 -0.00192 0.01594 0.01404 0.27581 D26 -1.85739 -0.00015 -0.00079 0.01286 0.01208 -1.84532 D27 2.39671 0.00008 -0.00073 0.01817 0.01744 2.41415 D28 2.39451 0.00021 -0.00347 0.02428 0.02081 2.41533 D29 0.27535 0.00007 -0.00234 0.02120 0.01886 0.29421 D30 -1.75373 0.00030 -0.00229 0.02650 0.02422 -1.72951 D31 -1.86707 0.00022 -0.00328 0.02508 0.02181 -1.84526 D32 2.29695 0.00009 -0.00215 0.02201 0.01986 2.31680 D33 0.26787 0.00032 -0.00210 0.02731 0.02522 0.29309 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.035346 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-8.366395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.134242 1.723325 0.194863 2 6 0 -2.809501 1.579662 0.036026 3 1 0 -4.586404 2.690794 0.458637 4 1 0 -2.120726 2.430289 0.151940 5 6 0 -5.025670 0.591754 0.026156 6 6 0 -4.535648 -0.636912 -0.200077 7 1 0 -6.106912 0.782895 0.091517 8 1 0 -5.199184 -1.506102 -0.327619 9 6 0 -3.083448 -0.928462 -0.267527 10 1 0 -2.887109 -1.580578 -1.162682 11 1 0 -2.813810 -1.540480 0.637913 12 6 0 -2.175378 0.291513 -0.336528 13 1 0 -1.775108 0.396811 -1.382229 14 1 0 -1.285790 0.121175 0.331001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341941 0.000000 3 H 1.100011 2.137896 0.000000 4 H 2.134452 1.100642 2.498299 0.000000 5 C 1.450365 2.426409 2.187685 3.440164 0.000000 6 C 2.426484 2.819314 3.392655 3.919629 1.341985 7 H 2.187811 3.392762 2.467144 4.313611 1.099951 8 H 3.440391 3.919791 4.313657 5.020165 2.134541 9 C 2.889628 2.541236 3.985625 3.519090 2.483854 10 H 3.783391 3.380834 4.874515 4.289828 3.271973 11 H 3.548557 3.177668 4.591069 4.059993 3.132570 12 C 2.483870 1.483319 3.493119 2.194527 2.888918 13 H 3.132471 2.116732 4.068726 2.570634 3.547916 14 H 3.270948 2.129764 4.184888 2.461949 3.781676 6 7 8 9 10 6 C 0.000000 7 H 2.137698 0.000000 8 H 1.100926 2.497830 0.000000 9 C 1.482712 3.492706 2.193996 0.000000 10 H 2.129506 4.186425 2.459383 1.124770 0.000000 11 H 2.117401 4.067081 2.573605 1.125652 1.802533 12 C 2.539974 3.985177 3.517798 1.522397 2.166521 13 H 3.175949 4.591897 4.056794 2.170407 2.279213 14 H 3.379100 4.872212 4.289110 2.165998 2.773314 11 12 13 14 11 H 0.000000 12 C 2.171020 0.000000 13 H 2.985460 1.124631 0.000000 14 H 2.278187 1.125157 1.802933 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 -1.281832 -0.714766 -0.036858 2 6 0 -0.133340 -1.408749 -0.024208 3 1 0 -2.260594 -1.212028 -0.105997 4 1 0 -0.125251 -2.508387 -0.070510 5 6 0 -1.270755 0.733688 0.036732 6 6 0 -0.111734 1.410048 0.025267 7 1 0 -2.241808 1.246344 0.101018 8 1 0 -0.086998 2.509440 0.077837 9 6 0 1.210005 0.747505 -0.086442 10 1 0 1.904662 1.196341 0.675861 11 1 0 1.637412 1.002256 -1.096153 12 6 0 1.198492 -0.765060 0.085908 13 1 0 1.622655 -1.026336 1.094182 14 1 0 1.884915 -1.223626 -0.678630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1384548 5.0222241 2.6351950 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 131.6162543599 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000393 -0.000224 Ang= 0.06 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) = 0.278093535390E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.001260217 -0.001120063 0.000192472 2 6 0.000304922 -0.000960651 -0.000371237 3 1 -0.000088064 -0.000139981 -0.000199133 4 1 0.000090152 -0.000029710 0.000158821 5 6 0.000789576 0.001389244 0.000328694 6 6 0.000489144 -0.000203150 -0.000242151 7 1 0.000124006 0.000161486 -0.000059197 8 1 0.000066983 0.000054809 0.000073994 9 6 0.000212395 0.000697203 -0.000138177 10 1 0.000151850 0.000301616 0.000211239 11 1 -0.000058759 0.000034972 0.000234377 12 6 -0.000583351 -0.000185913 0.000896069 13 1 0.000173502 0.000086125 -0.000714641 14 1 -0.000412140 -0.000085986 -0.000371130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389244 RMS 0.000488017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824408 RMS 0.000315377 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.38D-05 DEPred=-8.37D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 2.4000D+00 2.6529D-01 Trust test= 8.82D-01 RLast= 8.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00654 0.00904 0.01327 0.01482 Eigenvalues --- 0.01594 0.01776 0.03167 0.03420 0.05155 Eigenvalues --- 0.05594 0.09685 0.09727 0.10016 0.12305 Eigenvalues --- 0.15891 0.15987 0.16006 0.16186 0.19915 Eigenvalues --- 0.21845 0.21986 0.27838 0.28982 0.29819 Eigenvalues --- 0.34844 0.35626 0.36953 0.37226 0.37230 Eigenvalues --- 0.37238 0.37373 0.38343 0.45634 0.52427 Eigenvalues --- 0.74151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.19411871D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90215 0.09785 Iteration 1 RMS(Cart)= 0.00943925 RMS(Int)= 0.00004468 Iteration 2 RMS(Cart)= 0.00005388 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53590 0.00028 0.00000 0.00077 0.00077 2.53667 R2 2.07872 -0.00013 0.00007 -0.00039 -0.00032 2.07839 R3 2.74079 -0.00182 -0.00081 -0.00267 -0.00348 2.73732 R4 2.07991 0.00005 0.00002 0.00020 0.00021 2.08013 R5 2.80307 -0.00078 -0.00063 -0.00034 -0.00098 2.80209 R6 2.53598 0.00018 -0.00019 0.00124 0.00105 2.53704 R7 2.07861 -0.00010 0.00003 -0.00018 -0.00014 2.07846 R8 2.08045 -0.00009 0.00002 -0.00012 -0.00010 2.08035 R9 2.80192 -0.00037 -0.00061 0.00094 0.00032 2.80224 R10 2.12551 -0.00032 0.00019 -0.00119 -0.00100 2.12451 R11 2.12717 0.00016 -0.00011 0.00086 0.00075 2.12793 R12 2.87691 -0.00118 -0.00070 -0.00181 -0.00252 2.87440 R13 2.12524 0.00073 -0.00073 0.00398 0.00325 2.12850 R14 2.12624 -0.00053 0.00012 -0.00158 -0.00146 2.12478 A1 2.12742 0.00017 0.00014 0.00053 0.00068 2.12810 A2 2.10534 -0.00004 0.00003 -0.00046 -0.00045 2.10490 A3 2.05041 -0.00012 -0.00017 -0.00006 -0.00022 2.05019 A4 2.12066 -0.00004 0.00009 -0.00019 -0.00009 2.12057 A5 2.14685 0.00020 -0.00001 0.00060 0.00057 2.14742 A6 2.01538 -0.00016 -0.00007 -0.00040 -0.00045 2.01492 A7 2.10540 -0.00010 -0.00011 -0.00055 -0.00068 2.10472 A8 2.05069 -0.00013 -0.00003 -0.00045 -0.00047 2.05022 A9 2.12710 0.00023 0.00013 0.00101 0.00115 2.12825 A10 2.12034 0.00000 0.00008 0.00016 0.00026 2.12059 A11 2.14758 0.00001 0.00017 -0.00115 -0.00102 2.14656 A12 2.01506 -0.00002 -0.00025 0.00094 0.00071 2.01577 A13 1.89777 0.00012 -0.00051 0.00286 0.00236 1.90013 A14 1.88066 -0.00005 0.00062 -0.00188 -0.00124 1.87941 A15 2.01384 0.00006 0.00011 -0.00094 -0.00087 2.01296 A16 1.85785 0.00009 0.00004 0.00094 0.00098 1.85882 A17 1.90119 -0.00023 -0.00009 -0.00169 -0.00177 1.89942 A18 1.90633 0.00002 -0.00018 0.00088 0.00072 1.90705 A19 2.01477 -0.00015 0.00012 -0.00246 -0.00238 2.01239 A20 1.88008 0.00007 0.00002 0.00043 0.00046 1.88054 A21 1.89701 0.00013 -0.00023 0.00278 0.00256 1.89958 A22 1.90653 0.00007 -0.00039 0.00112 0.00074 1.90727 A23 1.90010 -0.00011 -0.00014 -0.00009 -0.00022 1.89989 A24 1.85919 0.00001 0.00069 -0.00177 -0.00109 1.85810 D1 -0.01307 0.00013 0.00203 0.00016 0.00219 -0.01088 D2 -3.12731 0.00009 0.00138 -0.00044 0.00094 -3.12638 D3 3.13215 0.00003 0.00105 -0.00381 -0.00276 3.12939 D4 0.01790 -0.00001 0.00040 -0.00441 -0.00400 0.01390 D5 0.08109 0.00004 -0.00024 0.00826 0.00802 0.08911 D6 -3.06099 0.00006 -0.00008 0.01006 0.00997 -3.05103 D7 -3.05703 -0.00006 -0.00117 0.00447 0.00329 -3.05374 D8 0.08407 -0.00003 -0.00102 0.00626 0.00524 0.08931 D9 -0.19891 -0.00008 0.00043 -0.01035 -0.00991 -0.20883 D10 1.93639 -0.00004 0.00002 -0.01024 -0.01022 1.92617 D11 -2.33891 0.00007 0.00072 -0.01067 -0.00995 -2.34885 D12 2.96851 -0.00012 -0.00018 -0.01092 -0.01110 2.95741 D13 -1.17938 -0.00008 -0.00059 -0.01081 -0.01140 -1.19078 D14 0.82851 0.00003 0.00011 -0.01124 -0.01113 0.81738 D15 3.13879 -0.00004 -0.00091 0.00134 0.00043 3.13922 D16 0.02036 -0.00002 -0.00086 0.00392 0.00305 0.02340 D17 -0.00229 -0.00007 -0.00107 -0.00054 -0.00161 -0.00389 D18 -3.12072 -0.00004 -0.00102 0.00204 0.00101 -3.11971 D19 -2.34252 0.00008 0.00208 -0.01782 -0.01573 -2.35825 D20 1.93367 -0.00006 0.00197 -0.01940 -0.01744 1.91624 D21 -0.20117 -0.00009 0.00164 -0.01847 -0.01683 -0.21800 D22 0.82095 0.00010 0.00212 -0.01538 -0.01325 0.80770 D23 -1.18605 -0.00004 0.00201 -0.01696 -0.01496 -1.20100 D24 2.96229 -0.00007 0.00169 -0.01603 -0.01435 2.94794 D25 0.27581 0.00008 -0.00137 0.02053 0.01915 0.29496 D26 -1.84532 0.00004 -0.00118 0.02083 0.01965 -1.82567 D27 2.41415 0.00006 -0.00171 0.02238 0.02066 2.43482 D28 2.41533 0.00009 -0.00204 0.02230 0.02025 2.43558 D29 0.29421 0.00006 -0.00185 0.02260 0.02075 0.31496 D30 -1.72951 0.00007 -0.00237 0.02414 0.02176 -1.70774 D31 -1.84526 0.00009 -0.00213 0.02297 0.02084 -1.82442 D32 2.31680 0.00005 -0.00194 0.02327 0.02134 2.33814 D33 0.29309 0.00007 -0.00247 0.02482 0.02235 0.31544 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.030318 0.001800 NO RMS Displacement 0.009445 0.001200 NO Predicted change in Energy=-1.693566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.134405 1.720924 0.200705 2 6 0 -2.809661 1.577322 0.038445 3 1 0 -4.586238 2.687100 0.469026 4 1 0 -2.120124 2.426960 0.158102 5 6 0 -5.025565 0.592760 0.023766 6 6 0 -4.535246 -0.635965 -0.204800 7 1 0 -6.106697 0.786091 0.082931 8 1 0 -5.198615 -1.504173 -0.339253 9 6 0 -3.082489 -0.927738 -0.262308 10 1 0 -2.879228 -1.588886 -1.148583 11 1 0 -2.817856 -1.528712 0.652453 12 6 0 -2.176395 0.291440 -0.341273 13 1 0 -1.786927 0.397844 -1.392778 14 1 0 -1.279483 0.120717 0.314958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342348 0.000000 3 H 1.099839 2.138512 0.000000 4 H 2.134860 1.100755 2.499213 0.000000 5 C 1.448526 2.424833 2.185755 3.438593 0.000000 6 C 2.424878 2.816994 3.391077 3.917400 1.342543 7 H 2.185800 3.390941 2.464691 4.311713 1.099875 8 H 3.438800 3.917317 4.312202 5.017796 2.135148 9 C 2.887268 2.537757 3.982858 3.515236 2.483807 10 H 3.788256 3.382122 4.880020 4.290767 3.277307 11 H 3.535182 3.166152 4.575357 4.047042 3.125679 12 C 2.484143 1.482803 3.493295 2.193852 2.888221 13 H 3.130556 2.117913 4.067327 2.575570 3.540250 14 H 3.274797 2.130635 4.188638 2.459683 3.786919 6 7 8 9 10 6 C 0.000000 7 H 2.138806 0.000000 8 H 1.100873 2.499632 0.000000 9 C 1.482883 3.493169 2.194581 0.000000 10 H 2.131005 4.192100 2.457997 1.124240 0.000000 11 H 2.116910 4.061914 2.579166 1.126050 1.803086 12 C 2.538284 3.983956 3.515401 1.521064 2.163642 13 H 3.167541 4.581361 4.045640 2.171085 2.280318 14 H 3.382708 4.878377 4.292768 2.164099 2.761137 11 12 13 14 11 H 0.000000 12 C 2.170695 0.000000 13 H 2.992892 1.126352 0.000000 14 H 2.280594 1.124383 1.802959 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 -1.272594 -0.729413 -0.040938 2 6 0 -0.114945 -1.408734 -0.024488 3 1 0 -2.244813 -1.238505 -0.113476 4 1 0 -0.092529 -2.508190 -0.073016 5 6 0 -1.280075 0.716884 0.039033 6 6 0 -0.128975 1.407734 0.028149 7 1 0 -2.257620 1.216046 0.109499 8 1 0 -0.117298 2.507025 0.085958 9 6 0 1.199824 0.760801 -0.093145 10 1 0 1.898528 1.221822 0.657314 11 1 0 1.611433 1.012994 -1.110478 12 6 0 1.207945 -0.749007 0.091382 13 1 0 1.627677 -0.997312 1.106685 14 1 0 1.907547 -1.203466 -0.662449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1470402 5.0211675 2.6385906 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 131.6428910078 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000388 -0.000118 -0.006256 Ang= 0.72 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) = 0.277858545132E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000096366 -0.000011621 -0.000105066 2 6 0.000309718 -0.000184383 0.000077379 3 1 0.000003146 0.000042564 -0.000062599 4 1 -0.000005832 -0.000010659 0.000143647 5 6 0.000116237 -0.000348108 0.000040950 6 6 0.000142544 0.000055286 -0.000146316 7 1 0.000012987 -0.000025338 -0.000029853 8 1 0.000083034 0.000080264 0.000053971 9 6 -0.000232952 0.000068239 0.000081742 10 1 0.000004909 -0.000032051 0.000048820 11 1 -0.000064347 0.000090111 0.000059151 12 6 -0.000157726 0.000227598 -0.000252939 13 1 -0.000237347 0.000060735 0.000157368 14 1 -0.000070736 -0.000012637 -0.000066256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348108 RMS 0.000129264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423532 RMS 0.000099153 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.35D-05 DEPred=-1.69D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.4000D+00 2.3837D-01 Trust test= 1.39D+00 RLast= 7.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00687 0.00900 0.01332 0.01491 Eigenvalues --- 0.01604 0.01756 0.03251 0.03431 0.05164 Eigenvalues --- 0.05618 0.09680 0.09744 0.10058 0.12392 Eigenvalues --- 0.15893 0.16002 0.16008 0.16278 0.21060 Eigenvalues --- 0.21929 0.22091 0.28026 0.29696 0.31276 Eigenvalues --- 0.34896 0.36879 0.37083 0.37230 0.37236 Eigenvalues --- 0.37353 0.37710 0.40833 0.51957 0.53450 Eigenvalues --- 0.74574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.42119321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68273 -0.60344 -0.07930 Iteration 1 RMS(Cart)= 0.02576376 RMS(Int)= 0.00034598 Iteration 2 RMS(Cart)= 0.00040832 RMS(Int)= 0.00009952 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53667 -0.00008 0.00053 0.00033 0.00092 2.53759 R2 2.07839 0.00002 -0.00028 -0.00022 -0.00050 2.07790 R3 2.73732 0.00011 -0.00172 0.00159 -0.00003 2.73729 R4 2.08013 0.00000 0.00013 -0.00002 0.00012 2.08024 R5 2.80209 -0.00037 -0.00015 -0.00127 -0.00145 2.80064 R6 2.53704 -0.00031 0.00087 0.00015 0.00106 2.53809 R7 2.07846 -0.00002 -0.00013 -0.00027 -0.00040 2.07806 R8 2.08035 -0.00012 -0.00008 -0.00068 -0.00076 2.07958 R9 2.80224 -0.00042 0.00072 -0.00100 -0.00034 2.80191 R10 2.12451 -0.00002 -0.00084 -0.00108 -0.00192 2.12259 R11 2.12793 -0.00002 0.00060 0.00025 0.00085 2.12878 R12 2.87440 -0.00006 -0.00115 -0.00062 -0.00187 2.87253 R13 2.12850 -0.00022 0.00281 0.00075 0.00356 2.13206 R14 2.12478 -0.00009 -0.00109 -0.00129 -0.00238 2.12240 A1 2.12810 -0.00002 0.00035 -0.00002 0.00037 2.12846 A2 2.10490 0.00000 -0.00033 -0.00067 -0.00109 2.10381 A3 2.05019 0.00002 -0.00002 0.00069 0.00071 2.05091 A4 2.12057 0.00006 -0.00013 0.00066 0.00064 2.12121 A5 2.14742 -0.00018 0.00039 -0.00222 -0.00204 2.14538 A6 2.01492 0.00012 -0.00026 0.00148 0.00133 2.01625 A7 2.10472 0.00005 -0.00038 -0.00029 -0.00077 2.10395 A8 2.05022 0.00001 -0.00030 0.00029 0.00005 2.05026 A9 2.12825 -0.00005 0.00067 0.00000 0.00072 2.12897 A10 2.12059 0.00004 0.00011 0.00077 0.00100 2.12159 A11 2.14656 -0.00005 -0.00083 -0.00228 -0.00336 2.14320 A12 2.01577 0.00001 0.00069 0.00141 0.00221 2.01798 A13 1.90013 -0.00005 0.00203 0.00224 0.00440 1.90453 A14 1.87941 0.00000 -0.00136 -0.00159 -0.00282 1.87660 A15 2.01296 0.00002 -0.00069 -0.00262 -0.00373 2.00924 A16 1.85882 0.00002 0.00063 0.00131 0.00190 1.86072 A17 1.89942 0.00003 -0.00114 0.00040 -0.00059 1.89882 A18 1.90705 -0.00003 0.00064 0.00054 0.00127 1.90832 A19 2.01239 0.00014 -0.00172 -0.00219 -0.00431 2.00809 A20 1.88054 -0.00007 0.00029 -0.00041 0.00001 1.88055 A21 1.89958 -0.00006 0.00194 0.00160 0.00365 1.90323 A22 1.90727 0.00000 0.00082 0.00129 0.00220 1.90947 A23 1.89989 -0.00009 -0.00003 -0.00008 0.00002 1.89991 A24 1.85810 0.00007 -0.00130 -0.00005 -0.00140 1.85670 D1 -0.01088 0.00005 -0.00015 -0.00086 -0.00101 -0.01189 D2 -3.12638 0.00007 -0.00048 0.00284 0.00234 -3.12403 D3 3.12939 0.00006 -0.00273 -0.00030 -0.00301 3.12638 D4 0.01390 0.00008 -0.00306 0.00340 0.00035 0.01424 D5 0.08911 -0.00001 0.00567 0.01108 0.01672 0.10584 D6 -3.05103 -0.00001 0.00687 0.01044 0.01730 -3.03373 D7 -3.05374 0.00000 0.00320 0.01162 0.01481 -3.03893 D8 0.08931 0.00000 0.00440 0.01098 0.01539 0.10469 D9 -0.20883 -0.00010 -0.00712 -0.02945 -0.03653 -0.24536 D10 1.92617 -0.00005 -0.00700 -0.02958 -0.03658 1.88958 D11 -2.34885 -0.00003 -0.00737 -0.02904 -0.03635 -2.38521 D12 2.95741 -0.00008 -0.00743 -0.02594 -0.03335 2.92406 D13 -1.19078 -0.00004 -0.00731 -0.02607 -0.03341 -1.22419 D14 0.81738 -0.00002 -0.00769 -0.02553 -0.03318 0.78421 D15 3.13922 -0.00003 0.00103 -0.00154 -0.00050 3.13872 D16 0.02340 -0.00002 0.00278 0.00332 0.00609 0.02949 D17 -0.00389 -0.00003 -0.00023 -0.00087 -0.00110 -0.00500 D18 -3.11971 -0.00002 0.00152 0.00399 0.00549 -3.11422 D19 -2.35825 -0.00002 -0.01243 -0.02977 -0.04214 -2.40039 D20 1.91624 -0.00002 -0.01350 -0.03162 -0.04513 1.87110 D21 -0.21800 0.00000 -0.01282 -0.02934 -0.04213 -0.26014 D22 0.80770 0.00000 -0.01077 -0.02517 -0.03590 0.77180 D23 -1.20100 0.00000 -0.01184 -0.02702 -0.03889 -1.23990 D24 2.94794 0.00002 -0.01116 -0.02474 -0.03590 2.91205 D25 0.29496 0.00009 0.01419 0.04049 0.05467 0.34963 D26 -1.82567 0.00008 0.01437 0.04157 0.05598 -1.76969 D27 2.43482 0.00005 0.01549 0.04097 0.05644 2.49125 D28 2.43558 0.00006 0.01548 0.04190 0.05735 2.49293 D29 0.31496 0.00005 0.01566 0.04298 0.05866 0.37362 D30 -1.70774 0.00002 0.01678 0.04239 0.05911 -1.64863 D31 -1.82442 0.00009 0.01595 0.04399 0.05998 -1.76445 D32 2.33814 0.00008 0.01614 0.04507 0.06129 2.39943 D33 0.31544 0.00005 0.01726 0.04447 0.06174 0.37718 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.085206 0.001800 NO RMS Displacement 0.025802 0.001200 NO Predicted change in Energy=-2.173753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132464 1.717037 0.212126 2 6 0 -2.807467 1.573296 0.048048 3 1 0 -4.582691 2.679283 0.495751 4 1 0 -2.115750 2.419316 0.180620 5 6 0 -5.024851 0.593416 0.013881 6 6 0 -4.534358 -0.635295 -0.217653 7 1 0 -6.105853 0.790034 0.059002 8 1 0 -5.196901 -1.501026 -0.367906 9 6 0 -3.080993 -0.927152 -0.248718 10 1 0 -2.862104 -1.614738 -1.109502 11 1 0 -2.829244 -1.496376 0.690221 12 6 0 -2.179995 0.292511 -0.354812 13 1 0 -1.823822 0.403946 -1.419536 14 1 0 -1.262436 0.121432 0.269869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342833 0.000000 3 H 1.099575 2.138940 0.000000 4 H 2.135726 1.100817 2.500538 0.000000 5 C 1.448509 2.424484 2.185988 3.438689 0.000000 6 C 2.424808 2.816136 3.390827 3.916495 1.343102 7 H 2.185645 3.390128 2.465772 4.311643 1.099663 8 H 3.438807 3.915848 4.312557 5.016319 2.135896 9 C 2.882655 2.532810 3.976896 3.509255 2.481868 10 H 3.802794 3.392119 4.896517 4.300587 3.288679 11 H 3.500426 3.136200 4.533048 4.012656 3.105698 12 C 2.482505 1.482035 3.491860 2.194109 2.884387 13 H 3.117107 2.118665 4.056703 2.589873 3.512431 14 H 3.284258 2.131721 4.197346 2.452831 3.800535 6 7 8 9 10 6 C 0.000000 7 H 2.139555 0.000000 8 H 1.100468 2.501480 0.000000 9 C 1.482705 3.491875 2.195587 0.000000 10 H 2.133339 4.203598 2.452380 1.123225 0.000000 11 H 2.114973 4.045031 2.593348 1.126500 1.803910 12 C 2.534298 3.978836 3.509796 1.520076 2.161581 13 H 3.141902 4.546529 4.014038 2.173273 2.291121 14 H 3.393492 4.893892 4.303387 2.162317 2.734208 11 12 13 14 11 H 0.000000 12 C 2.171114 0.000000 13 H 3.012171 1.128235 0.000000 14 H 2.291045 1.123124 1.802514 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 -1.265613 -0.738719 -0.048932 2 6 0 -0.102064 -1.408737 -0.028222 3 1 0 -2.232811 -1.254754 -0.134387 4 1 0 -0.069329 -2.507594 -0.085129 5 6 0 -1.284511 0.706544 0.046111 6 6 0 -0.138263 1.406472 0.034290 7 1 0 -2.265396 1.196681 0.129118 8 1 0 -0.133363 2.504792 0.102845 9 6 0 1.191650 0.767180 -0.110797 10 1 0 1.910710 1.246896 0.606461 11 1 0 1.567924 0.998553 -1.147082 12 6 0 1.211930 -0.736941 0.107935 13 1 0 1.606944 -0.960213 1.140905 14 1 0 1.936554 -1.199156 -0.615034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1506497 5.0265918 2.6453410 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 131.6833673330 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001206 -0.000155 -0.003914 Ang= 0.47 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) = 0.277524286066E-01 A.U. after 10 cycles NFock= 9 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 0.000681276 -0.000003758 -0.000330036 2 6 -0.000181536 0.000718423 0.000358777 3 1 -0.000052444 0.000144027 -0.000004956 4 1 -0.000113861 -0.000045807 0.000162584 5 6 0.000182938 -0.000927502 -0.000046823 6 6 -0.000385395 0.000723616 0.000054842 7 1 -0.000094689 -0.000050693 -0.000051138 8 1 -0.000021217 -0.000021812 -0.000008932 9 6 -0.000240990 -0.000292475 0.000394768 10 1 0.000010709 -0.000375131 -0.000250838 11 1 0.000100730 0.000124868 -0.000138481 12 6 0.000401244 0.000216627 -0.001586985 13 1 -0.000729277 -0.000103214 0.001066815 14 1 0.000442512 -0.000107169 0.000380401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586985 RMS 0.000442108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247182 RMS 0.000237483 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.34D-05 DEPred=-2.17D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.4000D+00 6.6381D-01 Trust test= 1.54D+00 RLast= 2.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00681 0.00898 0.01345 0.01495 Eigenvalues --- 0.01615 0.01755 0.03272 0.03462 0.05263 Eigenvalues --- 0.05653 0.09647 0.09881 0.10143 0.12402 Eigenvalues --- 0.15890 0.16002 0.16024 0.16280 0.21231 Eigenvalues --- 0.21864 0.22148 0.28043 0.30192 0.32109 Eigenvalues --- 0.35518 0.36905 0.37230 0.37230 0.37312 Eigenvalues --- 0.37366 0.38275 0.42260 0.52008 0.68512 Eigenvalues --- 0.85046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.62188975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90321 -0.94635 0.06825 -0.02511 Iteration 1 RMS(Cart)= 0.04007181 RMS(Int)= 0.00085945 Iteration 2 RMS(Cart)= 0.00099091 RMS(Int)= 0.00029600 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53759 -0.00041 0.00080 -0.00021 0.00073 2.53832 R2 2.07790 0.00015 -0.00045 -0.00002 -0.00047 2.07742 R3 2.73729 0.00046 0.00033 -0.00116 -0.00055 2.73673 R4 2.08024 -0.00009 0.00009 -0.00031 -0.00022 2.08002 R5 2.80064 0.00042 -0.00111 0.00241 0.00118 2.80182 R6 2.53809 -0.00071 0.00096 -0.00043 0.00067 2.53876 R7 2.07806 0.00008 -0.00036 0.00001 -0.00035 2.07771 R8 2.07958 0.00003 -0.00069 0.00001 -0.00068 2.07890 R9 2.80191 0.00006 -0.00016 0.00216 0.00188 2.80379 R10 2.12259 0.00042 -0.00174 0.00019 -0.00155 2.12104 R11 2.12878 -0.00016 0.00076 0.00008 0.00085 2.12962 R12 2.87253 0.00046 -0.00140 0.00007 -0.00162 2.87091 R13 2.13206 -0.00125 0.00326 -0.00069 0.00257 2.13463 R14 2.12240 0.00059 -0.00212 0.00057 -0.00155 2.12085 A1 2.12846 -0.00009 0.00027 0.00037 0.00078 2.12925 A2 2.10381 0.00015 -0.00097 -0.00003 -0.00128 2.10253 A3 2.05091 -0.00006 0.00070 -0.00034 0.00050 2.05141 A4 2.12121 0.00006 0.00056 0.00018 0.00107 2.12228 A5 2.14538 -0.00034 -0.00187 -0.00207 -0.00462 2.14075 A6 2.01625 0.00027 0.00124 0.00181 0.00338 2.01963 A7 2.10395 0.00018 -0.00064 0.00000 -0.00094 2.10301 A8 2.05026 -0.00001 0.00007 -0.00021 0.00001 2.05027 A9 2.12897 -0.00017 0.00057 0.00021 0.00092 2.12990 A10 2.12159 -0.00002 0.00087 0.00022 0.00142 2.12301 A11 2.14320 0.00003 -0.00304 -0.00158 -0.00530 2.13790 A12 2.01798 -0.00001 0.00203 0.00139 0.00375 2.02173 A13 1.90453 -0.00006 0.00401 0.00252 0.00691 1.91144 A14 1.87660 0.00019 -0.00265 0.00082 -0.00146 1.87514 A15 2.00924 -0.00016 -0.00336 -0.00353 -0.00811 2.00112 A16 1.86072 -0.00005 0.00166 0.00050 0.00201 1.86273 A17 1.89882 0.00019 -0.00044 0.00007 0.00005 1.89888 A18 1.90832 -0.00011 0.00116 -0.00011 0.00130 1.90962 A19 2.00809 0.00013 -0.00382 -0.00348 -0.00850 1.99958 A20 1.88055 -0.00008 -0.00001 -0.00025 0.00011 1.88066 A21 1.90323 -0.00002 0.00325 0.00307 0.00669 1.90992 A22 1.90947 -0.00009 0.00205 -0.00046 0.00186 1.91132 A23 1.89991 -0.00009 0.00007 -0.00010 0.00039 1.90030 A24 1.85670 0.00015 -0.00140 0.00161 0.00005 1.85676 D1 -0.01189 0.00003 -0.00153 0.00031 -0.00120 -0.01309 D2 -3.12403 0.00008 0.00172 0.00381 0.00550 -3.11853 D3 3.12638 0.00006 -0.00287 0.00289 0.00010 3.12648 D4 0.01424 0.00011 0.00038 0.00640 0.00679 0.02103 D5 0.10584 -0.00002 0.01482 0.00996 0.02471 0.13055 D6 -3.03373 -0.00001 0.01522 0.01027 0.02545 -3.00828 D7 -3.03893 0.00001 0.01354 0.01244 0.02595 -3.01298 D8 0.10469 0.00002 0.01393 0.01275 0.02669 0.13138 D9 -0.24536 -0.00009 -0.03268 -0.02917 -0.06173 -0.30709 D10 1.88958 -0.00019 -0.03261 -0.03230 -0.06495 1.82463 D11 -2.38521 -0.00006 -0.03259 -0.02896 -0.06137 -2.44657 D12 2.92406 -0.00005 -0.02960 -0.02584 -0.05537 2.86868 D13 -1.22419 -0.00014 -0.02953 -0.02897 -0.05860 -1.28279 D14 0.78421 -0.00001 -0.02951 -0.02563 -0.05501 0.72920 D15 3.13872 -0.00001 -0.00024 0.00033 0.00016 3.13887 D16 0.02949 -0.00003 0.00559 -0.00086 0.00473 0.03422 D17 -0.00500 -0.00002 -0.00065 0.00002 -0.00062 -0.00562 D18 -3.11422 -0.00004 0.00517 -0.00118 0.00395 -3.11027 D19 -2.40039 -0.00003 -0.03791 -0.02178 -0.05951 -2.45990 D20 1.87110 -0.00003 -0.04052 -0.02410 -0.06465 1.80645 D21 -0.26014 0.00007 -0.03775 -0.02223 -0.05987 -0.32001 D22 0.77180 -0.00004 -0.03240 -0.02289 -0.05516 0.71663 D23 -1.23990 -0.00005 -0.03500 -0.02521 -0.06030 -1.30020 D24 2.91205 0.00005 -0.03224 -0.02334 -0.05552 2.85652 D25 0.34963 0.00003 0.04890 0.03518 0.08402 0.43365 D26 -1.76969 0.00011 0.05002 0.03829 0.08839 -1.68130 D27 2.49125 0.00003 0.05052 0.03667 0.08708 2.57833 D28 2.49293 -0.00001 0.05144 0.03605 0.08738 2.58031 D29 0.37362 0.00007 0.05256 0.03915 0.09174 0.46536 D30 -1.64863 -0.00001 0.05306 0.03754 0.09044 -1.55819 D31 -1.76445 -0.00003 0.05382 0.03663 0.09053 -1.67392 D32 2.39943 0.00005 0.05493 0.03974 0.09489 2.49432 D33 0.37718 -0.00003 0.05544 0.03812 0.09359 0.47077 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.136968 0.001800 NO RMS Displacement 0.040187 0.001200 NO Predicted change in Energy=-2.290909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129313 1.711129 0.227386 2 6 0 -2.803763 1.567182 0.064811 3 1 0 -4.578190 2.666570 0.534239 4 1 0 -2.109066 2.406577 0.220879 5 6 0 -5.022817 0.594847 -0.002609 6 6 0 -4.532522 -0.634218 -0.234725 7 1 0 -6.103286 0.797299 0.018552 8 1 0 -5.193838 -1.495867 -0.409254 9 6 0 -3.077936 -0.926597 -0.227149 10 1 0 -2.837189 -1.653064 -1.048175 11 1 0 -2.842973 -1.446172 0.744882 12 6 0 -2.185412 0.293761 -0.376011 13 1 0 -1.886482 0.412709 -1.458822 14 1 0 -1.236142 0.121528 0.197388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343219 0.000000 3 H 1.099326 2.139535 0.000000 4 H 2.136607 1.100702 2.502471 0.000000 5 C 1.448216 2.423671 2.185849 3.438351 0.000000 6 C 2.424206 2.815048 3.389483 3.914990 1.343454 7 H 2.185238 3.388468 2.466987 4.310975 1.099476 8 H 3.438509 3.914009 4.312202 5.014175 2.136748 9 C 2.875690 2.525736 3.967533 3.499926 2.479470 10 H 3.822883 3.407321 4.918775 4.315245 3.305039 11 H 3.448336 3.089391 4.468780 3.956877 3.078348 12 C 2.480276 1.482660 3.490582 2.196838 2.877664 13 H 3.091842 2.120300 4.037013 2.616572 3.462706 14 H 3.301238 2.136569 4.214260 2.446221 3.821379 6 7 8 9 10 6 C 0.000000 7 H 2.140255 0.000000 8 H 1.100108 2.503742 0.000000 9 C 1.483699 3.490692 2.198699 0.000000 10 H 2.138668 4.220139 2.446779 1.122407 0.000000 11 H 2.115059 4.023725 2.619364 1.126947 1.804963 12 C 2.527851 3.969757 3.500643 1.519221 2.160265 13 H 3.097741 4.484639 3.960160 2.174931 2.310821 14 H 3.409398 4.917087 4.318257 2.161250 2.695173 11 12 13 14 11 H 0.000000 12 C 2.171671 0.000000 13 H 3.037536 1.129597 0.000000 14 H 2.310700 1.122303 1.802987 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 -1.260703 -0.742393 -0.059693 2 6 0 -0.094329 -1.408149 -0.035679 3 1 0 -2.224778 -1.259976 -0.165450 4 1 0 -0.055137 -2.505705 -0.109027 5 6 0 -1.284922 0.700883 0.057344 6 6 0 -0.141172 1.405465 0.040956 7 1 0 -2.266633 1.184925 0.161253 8 1 0 -0.137771 2.502280 0.125949 9 6 0 1.185994 0.766643 -0.137647 10 1 0 1.936636 1.268869 0.528764 11 1 0 1.513676 0.959664 -1.198485 12 6 0 1.211887 -0.727712 0.134872 13 1 0 1.560768 -0.912193 1.193284 14 1 0 1.972711 -1.206283 -0.537200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1556639 5.0324699 2.6564342 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 131.7383099134 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002022 -0.000010 -0.001871 Ang= 0.32 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) = 0.277313549619E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.001313741 0.000306991 -0.000184801 2 6 -0.000006601 0.000945840 0.000199740 3 1 -0.000080435 0.000273266 0.000026945 4 1 -0.000147587 -0.000148428 0.000123746 5 6 -0.000153873 -0.001502564 -0.000227168 6 6 -0.000164722 0.000661116 -0.000047679 7 1 -0.000208968 -0.000095304 -0.000037017 8 1 0.000010022 -0.000085948 0.000036076 9 6 -0.000740789 -0.000420868 0.000671248 10 1 -0.000135856 -0.000496774 -0.000383581 11 1 0.000172040 0.000173381 -0.000394554 12 6 0.000537779 0.000628944 -0.002211263 13 1 -0.000956411 -0.000212644 0.001833838 14 1 0.000561660 -0.000027009 0.000594471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211263 RMS 0.000657618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033376 RMS 0.000374122 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.11D-05 DEPred=-2.29D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.4000D+00 1.0312D+00 Trust test= 9.20D-01 RLast= 3.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00668 0.00896 0.01349 0.01500 Eigenvalues --- 0.01613 0.01755 0.03274 0.03531 0.05299 Eigenvalues --- 0.05701 0.09571 0.09834 0.10067 0.12316 Eigenvalues --- 0.15895 0.16001 0.16022 0.16281 0.21076 Eigenvalues --- 0.21740 0.22118 0.28010 0.30144 0.32027 Eigenvalues --- 0.35501 0.36906 0.37230 0.37230 0.37303 Eigenvalues --- 0.37386 0.38248 0.42336 0.51936 0.70995 Eigenvalues --- 0.89824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.11918239D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14176 -0.62748 -0.53115 0.81777 0.19911 Iteration 1 RMS(Cart)= 0.01758520 RMS(Int)= 0.00035280 Iteration 2 RMS(Cart)= 0.00019031 RMS(Int)= 0.00031678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53832 -0.00049 -0.00113 0.00024 -0.00108 2.53724 R2 2.07742 0.00028 0.00064 0.00011 0.00075 2.07818 R3 2.73673 0.00128 0.00182 0.00020 0.00173 2.73846 R4 2.08002 -0.00019 -0.00027 -0.00029 -0.00056 2.07946 R5 2.80182 0.00024 0.00058 0.00012 0.00080 2.80262 R6 2.53876 -0.00075 -0.00187 0.00056 -0.00143 2.53733 R7 2.07771 0.00019 0.00036 0.00018 0.00054 2.07825 R8 2.07890 0.00006 0.00041 0.00008 0.00049 2.07939 R9 2.80379 -0.00030 -0.00114 0.00002 -0.00096 2.80282 R10 2.12104 0.00057 0.00211 0.00002 0.00213 2.12318 R11 2.12962 -0.00038 -0.00128 -0.00024 -0.00153 2.12810 R12 2.87091 0.00085 0.00182 0.00075 0.00287 2.87378 R13 2.13463 -0.00203 -0.00615 0.00010 -0.00605 2.12858 R14 2.12085 0.00078 0.00266 -0.00018 0.00248 2.12333 A1 2.12925 -0.00013 -0.00047 0.00014 -0.00047 2.12878 A2 2.10253 0.00017 0.00085 0.00025 0.00138 2.10391 A3 2.05141 -0.00004 -0.00039 -0.00039 -0.00091 2.05049 A4 2.12228 0.00020 0.00011 0.00034 0.00012 2.12240 A5 2.14075 -0.00052 -0.00025 -0.00032 0.00010 2.14086 A6 2.01963 0.00032 0.00016 0.00005 -0.00012 2.01951 A7 2.10301 0.00016 0.00071 -0.00001 0.00105 2.10406 A8 2.05027 0.00006 0.00040 -0.00020 0.00003 2.05030 A9 2.12990 -0.00022 -0.00112 0.00021 -0.00108 2.12882 A10 2.12301 0.00007 -0.00038 0.00027 -0.00050 2.12251 A11 2.13790 -0.00002 0.00226 -0.00044 0.00263 2.14053 A12 2.02173 -0.00005 -0.00177 0.00010 -0.00206 2.01967 A13 1.91144 -0.00022 -0.00460 -0.00024 -0.00528 1.90616 A14 1.87514 0.00026 0.00370 0.00044 0.00374 1.87888 A15 2.00112 -0.00009 0.00178 0.00004 0.00318 2.00430 A16 1.86273 -0.00006 -0.00155 0.00020 -0.00118 1.86155 A17 1.89888 0.00032 0.00191 -0.00051 0.00096 1.89984 A18 1.90962 -0.00021 -0.00153 0.00010 -0.00172 1.90790 A19 1.99958 0.00032 0.00354 -0.00019 0.00460 2.00418 A20 1.88066 -0.00014 -0.00041 -0.00073 -0.00152 1.87914 A21 1.90992 -0.00015 -0.00390 0.00065 -0.00365 1.90626 A22 1.91132 -0.00022 -0.00235 -0.00059 -0.00321 1.90811 A23 1.90030 -0.00005 -0.00003 0.00013 -0.00033 1.89997 A24 1.85676 0.00024 0.00319 0.00080 0.00415 1.86091 D1 -0.01309 0.00004 0.00223 0.00374 0.00595 -0.00714 D2 -3.11853 0.00005 0.00150 0.00086 0.00239 -3.11615 D3 3.12648 0.00005 0.00642 0.00171 0.00805 3.13452 D4 0.02103 0.00007 0.00569 -0.00118 0.00448 0.02552 D5 0.13055 -0.00002 -0.01326 0.00165 -0.01154 0.11901 D6 -3.00828 -0.00001 -0.01510 0.00095 -0.01410 -3.02237 D7 -3.01298 -0.00001 -0.00925 -0.00029 -0.00953 -3.02251 D8 0.13138 0.00000 -0.01109 -0.00099 -0.01209 0.11929 D9 -0.30709 0.00000 0.01996 -0.00042 0.01942 -0.28767 D10 1.82463 -0.00017 0.01900 -0.00184 0.01722 1.84184 D11 -2.44657 -0.00005 0.02054 -0.00095 0.01940 -2.42717 D12 2.86868 0.00002 0.01927 -0.00315 0.01605 2.88473 D13 -1.28279 -0.00016 0.01832 -0.00457 0.01385 -1.26894 D14 0.72920 -0.00003 0.01985 -0.00368 0.01603 0.74522 D15 3.13887 -0.00001 -0.00202 -0.00274 -0.00478 3.13409 D16 0.03422 -0.00001 -0.00714 -0.00034 -0.00745 0.02677 D17 -0.00562 -0.00002 -0.00009 -0.00200 -0.00210 -0.00772 D18 -3.11027 -0.00002 -0.00521 0.00039 -0.00477 -3.11503 D19 -2.45990 -0.00005 0.03227 -0.00042 0.03167 -2.42823 D20 1.80645 -0.00001 0.03450 -0.00077 0.03378 1.84023 D21 -0.32001 0.00013 0.03244 -0.00125 0.03112 -0.28889 D22 0.71663 -0.00006 0.02741 0.00184 0.02913 0.74576 D23 -1.30020 -0.00001 0.02965 0.00149 0.03124 -1.26896 D24 2.85652 0.00013 0.02759 0.00101 0.02858 2.88510 D25 0.43365 0.00002 -0.03691 0.00168 -0.03516 0.39849 D26 -1.68130 0.00015 -0.03705 0.00319 -0.03394 -1.71524 D27 2.57833 0.00001 -0.03955 0.00249 -0.03695 2.54138 D28 2.58031 -0.00009 -0.04021 0.00099 -0.03908 2.54123 D29 0.46536 0.00004 -0.04034 0.00251 -0.03786 0.42750 D30 -1.55819 -0.00010 -0.04285 0.00180 -0.04087 -1.59906 D31 -1.67392 -0.00010 -0.04183 0.00100 -0.04090 -1.71482 D32 2.49432 0.00003 -0.04197 0.00251 -0.03969 2.45463 D33 0.47077 -0.00011 -0.04447 0.00181 -0.04270 0.42807 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.056585 0.001800 NO RMS Displacement 0.017579 0.001200 NO Predicted change in Energy=-1.093247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129844 1.714712 0.217835 2 6 0 -2.804270 1.570931 0.060087 3 1 0 -4.580553 2.673593 0.512458 4 1 0 -2.110789 2.411498 0.213129 5 6 0 -5.023051 0.594215 0.001835 6 6 0 -4.533289 -0.635167 -0.225299 7 1 0 -6.104095 0.794014 0.031831 8 1 0 -5.195448 -1.499449 -0.384575 9 6 0 -3.079269 -0.927660 -0.236354 10 1 0 -2.851181 -1.637081 -1.077206 11 1 0 -2.832752 -1.469902 0.719362 12 6 0 -2.182935 0.293862 -0.367192 13 1 0 -1.866276 0.410499 -1.441851 14 1 0 -1.245176 0.121620 0.227332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342649 0.000000 3 H 1.099725 2.139085 0.000000 4 H 2.135912 1.100405 2.501605 0.000000 5 C 1.449133 2.424945 2.186402 3.439249 0.000000 6 C 2.425090 2.817414 3.390340 3.917000 1.342697 7 H 2.186309 3.390169 2.466779 4.312264 1.099762 8 H 3.439366 3.916975 4.312429 5.016760 2.135991 9 C 2.879605 2.531099 3.972858 3.505705 2.480146 10 H 3.814004 3.403965 4.909141 4.313252 3.295456 11 H 3.475017 3.111610 4.501796 3.980297 3.093999 12 C 2.480227 1.483081 3.490770 2.196898 2.879696 13 H 3.095040 2.117133 4.038343 2.608207 3.476091 14 H 3.295352 2.135239 4.209347 2.448066 3.813992 6 7 8 9 10 6 C 0.000000 7 H 2.139183 0.000000 8 H 1.100367 2.501800 0.000000 9 C 1.483189 3.490797 2.197073 0.000000 10 H 2.135197 4.209708 2.448320 1.123536 0.000000 11 H 2.116836 4.037289 2.608042 1.126140 1.804425 12 C 2.531283 3.973018 3.505924 1.520739 2.163150 13 H 3.112294 4.503103 3.981095 2.171461 2.301215 14 H 3.404304 4.909117 4.313577 2.163305 2.715530 11 12 13 14 11 H 0.000000 12 C 2.171111 0.000000 13 H 3.023380 1.126397 0.000000 14 H 2.301181 1.123618 1.804270 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 -1.272424 -0.724218 -0.053467 2 6 0 -0.117295 -1.408349 -0.034839 3 1 0 -2.245640 -1.227309 -0.149094 4 1 0 -0.095982 -2.506104 -0.108121 5 6 0 -1.274262 0.720972 0.053344 6 6 0 -0.120898 1.408186 0.035415 7 1 0 -2.248911 1.221449 0.148523 8 1 0 -0.102434 2.505981 0.108306 9 6 0 1.199257 0.751507 -0.125249 10 1 0 1.939938 1.236038 0.566817 11 1 0 1.556358 0.954666 -1.173770 12 6 0 1.201253 -0.748496 0.125022 13 1 0 1.560011 -0.951046 1.173372 14 1 0 1.942869 -1.231278 -0.567397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1478136 5.0326388 2.6506683 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 131.7070301819 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000761 0.000323 0.007637 Ang= -0.88 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) = 0.277177839111E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.000061386 0.000019497 -0.000097021 2 6 0.000049381 -0.000055890 0.000152655 3 1 -0.000022044 0.000032452 0.000016915 4 1 0.000015739 0.000000631 -0.000018839 5 6 -0.000036194 -0.000116239 0.000042240 6 6 0.000092269 0.000103696 -0.000022022 7 1 -0.000021823 -0.000001685 -0.000018939 8 1 0.000008118 -0.000020597 -0.000029282 9 6 -0.000056174 0.000077724 0.000145547 10 1 0.000045269 -0.000055866 -0.000009582 11 1 -0.000018807 0.000009737 -0.000023609 12 6 -0.000032781 0.000034193 -0.000294758 13 1 -0.000093088 -0.000002624 0.000163684 14 1 0.000008749 -0.000025029 -0.000006989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294758 RMS 0.000076437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182607 RMS 0.000034775 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.36D-05 DEPred=-1.09D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4000D+00 4.4468D-01 Trust test= 1.24D+00 RLast= 1.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00634 0.00897 0.01345 0.01492 Eigenvalues --- 0.01602 0.01772 0.03175 0.03503 0.05094 Eigenvalues --- 0.05625 0.09603 0.09674 0.09963 0.12253 Eigenvalues --- 0.15920 0.15980 0.16014 0.16281 0.20138 Eigenvalues --- 0.21790 0.21950 0.27861 0.29445 0.32614 Eigenvalues --- 0.33748 0.35872 0.36909 0.37232 0.37238 Eigenvalues --- 0.37339 0.37462 0.38637 0.48175 0.52442 Eigenvalues --- 0.75655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.98684519D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21844 0.33756 -0.35617 -0.38397 0.18414 Iteration 1 RMS(Cart)= 0.02283880 RMS(Int)= 0.00029105 Iteration 2 RMS(Cart)= 0.00032195 RMS(Int)= 0.00012803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 0.00001 0.00021 0.00013 0.00039 2.53762 R2 2.07818 0.00004 -0.00014 0.00019 0.00005 2.07823 R3 2.73846 0.00006 0.00070 0.00016 0.00098 2.73945 R4 2.07946 0.00001 -0.00026 -0.00004 -0.00030 2.07916 R5 2.80262 -0.00004 0.00072 -0.00019 0.00047 2.80308 R6 2.53733 -0.00006 0.00007 0.00015 0.00030 2.53763 R7 2.07825 0.00002 -0.00013 0.00015 0.00002 2.07827 R8 2.07939 0.00002 -0.00041 0.00017 -0.00024 2.07915 R9 2.80282 -0.00009 0.00071 -0.00041 0.00027 2.80309 R10 2.12318 0.00005 -0.00059 0.00019 -0.00041 2.12277 R11 2.12810 -0.00003 0.00017 -0.00016 0.00001 2.12810 R12 2.87378 -0.00007 -0.00018 -0.00026 -0.00056 2.87322 R13 2.12858 -0.00018 0.00022 -0.00077 -0.00055 2.12803 R14 2.12333 0.00001 -0.00053 0.00013 -0.00039 2.12294 A1 2.12878 0.00001 0.00028 0.00021 0.00056 2.12934 A2 2.10391 -0.00001 -0.00055 -0.00002 -0.00071 2.10321 A3 2.05049 0.00000 0.00026 -0.00019 0.00014 2.05063 A4 2.12240 0.00003 0.00077 0.00035 0.00127 2.12366 A5 2.14086 -0.00003 -0.00306 -0.00003 -0.00342 2.13744 A6 2.01951 0.00000 0.00220 -0.00035 0.00200 2.02151 A7 2.10406 -0.00003 -0.00032 -0.00035 -0.00077 2.10329 A8 2.05030 0.00003 0.00011 0.00011 0.00027 2.05057 A9 2.12882 0.00001 0.00021 0.00024 0.00050 2.12932 A10 2.12251 0.00000 0.00083 0.00026 0.00122 2.12373 A11 2.14053 0.00004 -0.00286 0.00002 -0.00309 2.13744 A12 2.01967 -0.00004 0.00195 -0.00028 0.00179 2.02146 A13 1.90616 0.00001 0.00313 -0.00008 0.00319 1.90935 A14 1.87888 0.00001 -0.00033 0.00050 0.00033 1.87921 A15 2.00430 -0.00001 -0.00440 -0.00017 -0.00507 1.99922 A16 1.86155 -0.00001 0.00106 -0.00025 0.00073 1.86228 A17 1.89984 -0.00001 0.00045 -0.00033 0.00030 1.90014 A18 1.90790 0.00002 0.00047 0.00034 0.00091 1.90881 A19 2.00418 0.00003 -0.00414 -0.00024 -0.00494 1.99924 A20 1.87914 0.00000 -0.00035 0.00024 0.00006 1.87920 A21 1.90626 -0.00001 0.00318 -0.00017 0.00317 1.90943 A22 1.90811 0.00000 0.00063 -0.00002 0.00072 1.90883 A23 1.89997 -0.00003 0.00019 -0.00023 0.00015 1.90011 A24 1.86091 0.00002 0.00086 0.00048 0.00127 1.86218 D1 -0.00714 -0.00002 0.00003 -0.00117 -0.00113 -0.00827 D2 -3.11615 0.00002 0.00387 0.00025 0.00410 -3.11204 D3 3.13452 -0.00001 0.00172 -0.00217 -0.00042 3.13410 D4 0.02552 0.00003 0.00556 -0.00075 0.00481 0.03033 D5 0.11901 -0.00001 0.01309 0.00048 0.01354 0.13255 D6 -3.02237 0.00001 0.01269 0.00175 0.01444 -3.00793 D7 -3.02251 0.00000 0.01470 -0.00047 0.01421 -3.00830 D8 0.11929 0.00001 0.01431 0.00079 0.01512 0.13440 D9 -0.28767 -0.00005 -0.03555 -0.00069 -0.03619 -0.32386 D10 1.84184 -0.00003 -0.03778 -0.00070 -0.03849 1.80336 D11 -2.42717 -0.00002 -0.03532 -0.00009 -0.03531 -2.46249 D12 2.88473 -0.00001 -0.03190 0.00064 -0.03124 2.85349 D13 -1.26894 0.00000 -0.03413 0.00063 -0.03354 -1.30248 D14 0.74522 0.00002 -0.03166 0.00124 -0.03036 0.71486 D15 3.13409 0.00001 -0.00114 0.00126 0.00017 3.13426 D16 0.02677 0.00001 0.00166 0.00134 0.00301 0.02979 D17 -0.00772 0.00000 -0.00073 -0.00007 -0.00077 -0.00849 D18 -3.11503 -0.00001 0.00207 0.00001 0.00207 -3.11297 D19 -2.42823 0.00000 -0.03169 -0.00208 -0.03369 -2.46192 D20 1.84023 0.00000 -0.03438 -0.00201 -0.03639 1.80384 D21 -0.28889 -0.00002 -0.03181 -0.00271 -0.03444 -0.32333 D22 0.74576 -0.00001 -0.02904 -0.00202 -0.03100 0.71476 D23 -1.26896 0.00000 -0.03172 -0.00194 -0.03370 -1.30266 D24 2.88510 -0.00003 -0.02916 -0.00264 -0.03175 2.85335 D25 0.39849 0.00004 0.04643 0.00228 0.04871 0.44720 D26 -1.71524 0.00003 0.04929 0.00215 0.05149 -1.66375 D27 2.54138 0.00003 0.04782 0.00172 0.04949 2.59087 D28 2.54123 0.00004 0.04778 0.00180 0.04954 2.59078 D29 0.42750 0.00002 0.05064 0.00166 0.05232 0.47982 D30 -1.59906 0.00002 0.04916 0.00123 0.05032 -1.54874 D31 -1.71482 0.00002 0.04955 0.00150 0.05109 -1.66373 D32 2.45463 0.00001 0.05241 0.00136 0.05387 2.50850 D33 0.42807 0.00001 0.05093 0.00093 0.05187 0.47994 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.078160 0.001800 NO RMS Displacement 0.022881 0.001200 NO Predicted change in Energy=-7.493332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.127524 1.711534 0.226479 2 6 0 -2.801607 1.567510 0.070106 3 1 0 -4.577792 2.666654 0.533822 4 1 0 -2.106079 2.403763 0.235814 5 6 0 -5.021698 0.594774 -0.007608 6 6 0 -4.531892 -0.634702 -0.235060 7 1 0 -6.102447 0.797821 0.008331 8 1 0 -5.192821 -1.497090 -0.408228 9 6 0 -3.077721 -0.927165 -0.223741 10 1 0 -2.837845 -1.658368 -1.042064 11 1 0 -2.840012 -1.441302 0.749583 12 6 0 -2.186431 0.294777 -0.379308 13 1 0 -1.903957 0.415497 -1.462707 14 1 0 -1.231103 0.121982 0.185971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342852 0.000000 3 H 1.099752 2.139622 0.000000 4 H 2.136706 1.100244 2.503455 0.000000 5 C 1.449654 2.425090 2.186980 3.439845 0.000000 6 C 2.425151 2.817224 3.390020 3.916448 1.342854 7 H 2.186957 3.389953 2.468451 4.312976 1.099773 8 H 3.439910 3.916438 4.313059 5.015917 2.136744 9 C 2.875329 2.527051 3.967322 3.500051 2.478318 10 H 3.824750 3.412407 4.921041 4.320806 3.303932 11 H 3.445533 3.084820 4.465616 3.948055 3.078749 12 C 2.478310 1.483328 3.489729 2.198329 2.875222 13 H 3.078524 2.117173 4.025323 2.622790 3.445252 14 H 3.304175 2.137629 4.218611 2.444298 3.824868 6 7 8 9 10 6 C 0.000000 7 H 2.139628 0.000000 8 H 1.100240 2.503509 0.000000 9 C 1.483332 3.489757 2.198294 0.000000 10 H 2.137508 4.218272 2.444109 1.123322 0.000000 11 H 2.117211 4.025743 2.622851 1.126144 1.804750 12 C 2.527039 3.967178 3.500001 1.520441 2.162952 13 H 3.084813 4.465136 3.947979 2.171520 2.313007 14 H 3.412483 4.921210 4.320842 2.163000 2.694315 11 12 13 14 11 H 0.000000 12 C 2.171528 0.000000 13 H 3.036137 1.126107 0.000000 14 H 2.313029 1.123410 1.804722 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 -1.272279 -0.721679 -0.059554 2 6 0 -0.118232 -1.407988 -0.039332 3 1 0 -2.245948 -1.221716 -0.166264 4 1 0 -0.096874 -2.504970 -0.121251 5 6 0 -1.271429 0.723073 0.059552 6 6 0 -0.116650 1.408145 0.039068 7 1 0 -2.244519 1.224156 0.166843 8 1 0 -0.094011 2.505086 0.121131 9 6 0 1.198677 0.746419 -0.140681 10 1 0 1.958689 1.240617 0.522644 11 1 0 1.529641 0.926307 -1.201956 12 6 0 1.197782 -0.747742 0.140789 13 1 0 1.528244 -0.928034 1.202112 14 1 0 1.957559 -1.242809 -0.522308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489559 5.0380494 2.6574649 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 131.7413075115 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001207 0.000035 0.000921 Ang= 0.17 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) = 0.277121436279E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 -0.000012630 -0.000062610 -0.000007868 2 6 -0.000096952 0.000091508 -0.000060055 3 1 0.000002221 -0.000029335 0.000011711 4 1 -0.000005049 -0.000008638 0.000013491 5 6 0.000025090 0.000030200 -0.000014452 6 6 -0.000084189 0.000076333 0.000055684 7 1 0.000034918 -0.000000562 0.000004987 8 1 -0.000004289 0.000010537 0.000001480 9 6 0.000041742 -0.000057475 -0.000005455 10 1 0.000006025 -0.000015923 -0.000023277 11 1 0.000007430 0.000016878 -0.000038241 12 6 0.000115396 -0.000042112 0.000049723 13 1 -0.000003597 -0.000014932 0.000014647 14 1 -0.000026115 0.000006130 -0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115396 RMS 0.000041517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090962 RMS 0.000023650 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.64D-06 DEPred=-7.49D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.4000D+00 5.8633D-01 Trust test= 7.53D-01 RLast= 1.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00626 0.00904 0.01354 0.01501 Eigenvalues --- 0.01598 0.01774 0.03202 0.03545 0.05113 Eigenvalues --- 0.05658 0.09554 0.09582 0.09912 0.12210 Eigenvalues --- 0.15921 0.15976 0.16006 0.16280 0.20072 Eigenvalues --- 0.21732 0.21928 0.27869 0.29231 0.32551 Eigenvalues --- 0.34186 0.36126 0.36931 0.37231 0.37239 Eigenvalues --- 0.37379 0.37447 0.38929 0.48476 0.52447 Eigenvalues --- 0.75580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.24261338D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68002 0.31766 0.04275 -0.10466 0.06424 Iteration 1 RMS(Cart)= 0.00723159 RMS(Int)= 0.00004037 Iteration 2 RMS(Cart)= 0.00003203 RMS(Int)= 0.00003093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53762 -0.00004 -0.00015 -0.00001 -0.00017 2.53745 R2 2.07823 -0.00002 -0.00001 -0.00001 -0.00002 2.07821 R3 2.73945 -0.00009 -0.00034 -0.00005 -0.00041 2.73904 R4 2.07916 -0.00001 0.00008 0.00000 0.00008 2.07924 R5 2.80308 0.00007 -0.00001 -0.00002 -0.00002 2.80306 R6 2.53763 -0.00005 -0.00013 -0.00005 -0.00020 2.53743 R7 2.07827 -0.00003 0.00000 -0.00005 -0.00005 2.07822 R8 2.07915 -0.00001 0.00010 -0.00002 0.00008 2.07923 R9 2.80309 0.00008 0.00001 -0.00003 -0.00001 2.80309 R10 2.12277 0.00003 0.00019 0.00004 0.00022 2.12299 R11 2.12810 -0.00004 -0.00002 -0.00010 -0.00012 2.12799 R12 2.87322 0.00002 0.00023 -0.00002 0.00024 2.87346 R13 2.12803 -0.00002 0.00006 -0.00013 -0.00006 2.12797 R14 2.12294 -0.00002 0.00021 -0.00012 0.00009 2.12303 A1 2.12934 0.00000 -0.00017 0.00003 -0.00016 2.12918 A2 2.10321 0.00003 0.00024 0.00002 0.00029 2.10350 A3 2.05063 -0.00002 -0.00007 -0.00005 -0.00014 2.05050 A4 2.12366 -0.00001 -0.00040 0.00007 -0.00037 2.12329 A5 2.13744 0.00001 0.00104 0.00000 0.00111 2.13855 A6 2.02151 0.00000 -0.00059 -0.00005 -0.00067 2.02084 A7 2.10329 0.00001 0.00026 -0.00006 0.00023 2.10352 A8 2.05057 -0.00001 -0.00009 0.00002 -0.00009 2.05049 A9 2.12932 0.00000 -0.00017 0.00004 -0.00014 2.12918 A10 2.12373 -0.00002 -0.00040 0.00000 -0.00043 2.12330 A11 2.13744 0.00001 0.00098 0.00005 0.00110 2.13855 A12 2.02146 0.00000 -0.00056 -0.00004 -0.00064 2.02082 A13 1.90935 0.00002 -0.00101 0.00011 -0.00094 1.90841 A14 1.87921 0.00001 0.00001 -0.00003 -0.00007 1.87914 A15 1.99922 -0.00003 0.00153 -0.00004 0.00162 2.00084 A16 1.86228 0.00000 -0.00027 -0.00004 -0.00030 1.86198 A17 1.90014 0.00001 -0.00006 0.00001 -0.00009 1.90005 A18 1.90881 0.00000 -0.00031 -0.00001 -0.00035 1.90846 A19 1.99924 -0.00003 0.00150 -0.00001 0.00162 2.00087 A20 1.87920 0.00001 -0.00001 0.00001 -0.00004 1.87916 A21 1.90943 0.00002 -0.00097 -0.00004 -0.00104 1.90839 A22 1.90883 0.00000 -0.00029 0.00000 -0.00031 1.90852 A23 1.90011 0.00001 -0.00003 -0.00004 -0.00011 1.90000 A24 1.86218 0.00000 -0.00032 0.00007 -0.00023 1.86194 D1 -0.00827 0.00000 0.00036 -0.00019 0.00017 -0.00810 D2 -3.11204 -0.00002 -0.00125 -0.00071 -0.00195 -3.11399 D3 3.13410 0.00001 0.00031 0.00021 0.00052 3.13462 D4 0.03033 -0.00001 -0.00130 -0.00031 -0.00161 0.02872 D5 0.13255 0.00000 -0.00438 0.00017 -0.00420 0.12835 D6 -3.00793 0.00000 -0.00467 0.00020 -0.00446 -3.01240 D7 -3.00830 0.00001 -0.00443 0.00055 -0.00387 -3.01217 D8 0.13440 0.00000 -0.00472 0.00058 -0.00414 0.13027 D9 -0.32386 0.00002 0.01139 0.00018 0.01155 -0.31231 D10 1.80336 0.00000 0.01200 0.00019 0.01219 1.81555 D11 -2.46249 0.00001 0.01111 0.00026 0.01135 -2.45114 D12 2.85349 0.00000 0.00986 -0.00031 0.00954 2.86303 D13 -1.30248 -0.00002 0.01048 -0.00031 0.01018 -1.29230 D14 0.71486 -0.00001 0.00959 -0.00023 0.00934 0.72420 D15 3.13426 0.00000 -0.00001 0.00014 0.00013 3.13439 D16 0.02979 0.00000 -0.00115 0.00010 -0.00105 0.02873 D17 -0.00849 0.00001 0.00030 0.00011 0.00040 -0.00809 D18 -3.11297 0.00000 -0.00084 0.00006 -0.00078 -3.11374 D19 -2.46192 0.00000 0.01101 -0.00027 0.01072 -2.45120 D20 1.80384 -0.00001 0.01185 -0.00026 0.01159 1.81543 D21 -0.32333 0.00001 0.01123 -0.00020 0.01102 -0.31231 D22 0.71476 0.00000 0.00993 -0.00031 0.00960 0.72436 D23 -1.30266 -0.00001 0.01077 -0.00030 0.01048 -1.29219 D24 2.85335 0.00001 0.01015 -0.00024 0.00990 2.86325 D25 0.44720 -0.00003 -0.01562 0.00006 -0.01556 0.43165 D26 -1.66375 -0.00002 -0.01642 0.00005 -0.01638 -1.68014 D27 2.59087 -0.00002 -0.01586 -0.00002 -0.01587 2.57501 D28 2.59078 -0.00002 -0.01591 0.00018 -0.01572 2.57505 D29 0.47982 0.00000 -0.01671 0.00017 -0.01655 0.46327 D30 -1.54874 0.00000 -0.01615 0.00010 -0.01603 -1.56477 D31 -1.66373 -0.00002 -0.01645 0.00014 -0.01632 -1.68005 D32 2.50850 0.00000 -0.01724 0.00012 -0.01715 2.49135 D33 0.47994 -0.00001 -0.01668 0.00006 -0.01663 0.46331 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.024978 0.001800 NO RMS Displacement 0.007231 0.001200 NO Predicted change in Energy=-9.799488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128291 1.712578 0.223588 2 6 0 -2.802504 1.568704 0.066748 3 1 0 -4.578716 2.668748 0.527383 4 1 0 -2.107611 2.406269 0.228726 5 6 0 -5.022154 0.594645 -0.004663 6 6 0 -4.532365 -0.634770 -0.231867 7 1 0 -6.102998 0.796664 0.015661 8 1 0 -5.193732 -1.497729 -0.400726 9 6 0 -3.078188 -0.927375 -0.227734 10 1 0 -2.842035 -1.651857 -1.053249 11 1 0 -2.837584 -1.450391 0.740061 12 6 0 -2.185257 0.294490 -0.375535 13 1 0 -1.892011 0.413793 -1.456189 14 1 0 -1.235483 0.121914 0.199189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 H 1.099743 2.139441 0.000000 4 H 2.136442 1.100285 2.502889 0.000000 5 C 1.449435 2.425023 2.186690 3.439624 0.000000 6 C 2.425027 2.817249 3.389962 3.916567 1.342750 7 H 2.186687 3.389973 2.467791 4.312695 1.099749 8 H 3.439622 3.916570 4.312674 5.016129 2.136430 9 C 2.876762 2.528465 3.969117 3.501936 2.478974 10 H 3.821543 3.409982 4.917529 4.318707 3.301398 11 H 3.455002 3.093464 4.477061 3.958301 3.083688 12 C 2.478972 1.483317 3.490130 2.197901 2.876738 13 H 3.083738 2.117110 4.029611 2.618278 3.455059 14 H 3.301385 2.136890 4.215599 2.445354 3.821506 6 7 8 9 10 6 C 0.000000 7 H 2.139430 0.000000 8 H 1.100281 2.502874 0.000000 9 C 1.483330 3.490133 2.197899 0.000000 10 H 2.136902 4.215650 2.445408 1.123440 0.000000 11 H 2.117112 4.029508 2.618219 1.126083 1.804597 12 C 2.528454 3.969119 3.501943 1.520567 2.163082 13 H 3.093529 4.477203 3.958445 2.171371 2.309073 14 H 3.409958 4.917486 4.318666 2.163061 2.701088 11 12 13 14 11 H 0.000000 12 C 2.171334 0.000000 13 H 3.031964 1.126074 0.000000 14 H 2.308985 1.123459 1.804577 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 -1.272333 -0.722457 -0.057567 2 6 0 -0.117999 -1.408120 -0.037816 3 1 0 -2.245868 -1.223361 -0.161302 4 1 0 -0.096658 -2.505320 -0.117337 5 6 0 -1.272357 0.722395 0.057608 6 6 0 -0.118070 1.408113 0.037847 7 1 0 -2.245932 1.223275 0.161132 8 1 0 -0.096794 2.505325 0.117155 9 6 0 1.198928 0.748089 -0.135794 10 1 0 1.952924 1.239365 0.536706 11 1 0 1.538260 0.935313 -1.193085 12 6 0 1.198953 -0.748026 0.135799 13 1 0 1.538382 -0.935308 1.193039 14 1 0 1.952947 -1.239246 -0.536775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487243 5.0361178 2.6552154 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 131.7302530575 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000384 -0.000011 -0.000293 Ang= -0.06 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) = 0.277113443055E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-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 0.000012595 0.000003938 0.000013793 2 6 -0.000003201 -0.000018013 0.000024624 3 1 -0.000002301 0.000005052 -0.000006998 4 1 0.000003373 0.000002207 -0.000010215 5 6 -0.000016277 0.000003654 -0.000004399 6 6 0.000024754 -0.000004490 -0.000014844 7 1 -0.000000939 0.000000484 -0.000000260 8 1 -0.000000806 -0.000007005 0.000001017 9 6 -0.000011955 0.000015658 0.000020639 10 1 0.000004289 -0.000001520 0.000000585 11 1 -0.000002621 -0.000003434 -0.000001287 12 6 -0.000002658 0.000003119 -0.000012088 13 1 -0.000000611 0.000000864 -0.000004581 14 1 -0.000003641 -0.000000516 -0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024754 RMS 0.000009510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015190 RMS 0.000004537 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -7.99D-07 DEPred=-9.80D-07 R= 8.16D-01 Trust test= 8.16D-01 RLast= 6.19D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00631 0.00918 0.01365 0.01500 Eigenvalues --- 0.01615 0.01775 0.03204 0.03558 0.05107 Eigenvalues --- 0.05634 0.09572 0.09613 0.09933 0.12230 Eigenvalues --- 0.15936 0.15981 0.16009 0.16276 0.20203 Eigenvalues --- 0.21751 0.21910 0.27887 0.29412 0.32931 Eigenvalues --- 0.34353 0.36216 0.36876 0.37231 0.37236 Eigenvalues --- 0.37370 0.37463 0.39105 0.48578 0.52428 Eigenvalues --- 0.75638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.41047151D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76139 0.22351 0.01394 0.00195 -0.00079 Iteration 1 RMS(Cart)= 0.00143482 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53745 0.00000 0.00004 -0.00002 0.00001 2.53747 R2 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R3 2.73904 0.00001 0.00008 -0.00002 0.00006 2.73910 R4 2.07924 0.00000 -0.00001 0.00000 -0.00001 2.07922 R5 2.80306 -0.00001 0.00000 0.00004 0.00004 2.80310 R6 2.53743 0.00001 0.00004 -0.00001 0.00003 2.53746 R7 2.07822 0.00000 0.00001 -0.00002 -0.00001 2.07822 R8 2.07923 0.00001 -0.00002 0.00001 -0.00001 2.07922 R9 2.80309 -0.00002 0.00000 0.00002 0.00002 2.80310 R10 2.12299 0.00000 -0.00005 0.00003 -0.00002 2.12297 R11 2.12799 0.00000 0.00003 -0.00003 0.00000 2.12799 R12 2.87346 -0.00001 -0.00005 0.00001 -0.00004 2.87342 R13 2.12797 0.00000 0.00003 -0.00002 0.00001 2.12798 R14 2.12303 -0.00001 -0.00002 -0.00002 -0.00004 2.12299 A1 2.12918 0.00000 0.00003 0.00001 0.00004 2.12922 A2 2.10350 0.00000 -0.00006 0.00001 -0.00005 2.10345 A3 2.05050 0.00000 0.00003 -0.00002 0.00001 2.05051 A4 2.12329 0.00000 0.00007 0.00001 0.00008 2.12337 A5 2.13855 0.00000 -0.00022 0.00001 -0.00020 2.13835 A6 2.02084 -0.00001 0.00013 -0.00002 0.00011 2.02095 A7 2.10352 -0.00001 -0.00004 -0.00002 -0.00006 2.10346 A8 2.05049 0.00000 0.00002 0.00000 0.00002 2.05051 A9 2.12918 0.00000 0.00003 0.00002 0.00004 2.12922 A10 2.12330 0.00000 0.00009 -0.00001 0.00008 2.12338 A11 2.13855 0.00000 -0.00022 0.00002 -0.00020 2.13835 A12 2.02082 0.00000 0.00013 -0.00002 0.00011 2.02093 A13 1.90841 0.00000 0.00019 0.00001 0.00020 1.90861 A14 1.87914 0.00000 0.00001 0.00003 0.00003 1.87917 A15 2.00084 0.00000 -0.00032 -0.00002 -0.00033 2.00051 A16 1.86198 0.00000 0.00006 -0.00003 0.00003 1.86202 A17 1.90005 0.00000 0.00002 -0.00002 0.00000 1.90004 A18 1.90846 0.00000 0.00007 0.00002 0.00009 1.90855 A19 2.00087 0.00000 -0.00032 -0.00003 -0.00035 2.00052 A20 1.87916 0.00000 0.00001 0.00002 0.00002 1.87918 A21 1.90839 0.00000 0.00021 0.00001 0.00021 1.90860 A22 1.90852 0.00000 0.00007 -0.00002 0.00004 1.90856 A23 1.90000 0.00000 0.00003 0.00001 0.00003 1.90003 A24 1.86194 0.00000 0.00003 0.00003 0.00006 1.86200 D1 -0.00810 0.00000 -0.00003 -0.00002 -0.00005 -0.00815 D2 -3.11399 0.00001 0.00040 0.00010 0.00050 -3.11349 D3 3.13462 -0.00001 -0.00013 -0.00023 -0.00036 3.13426 D4 0.02872 0.00000 0.00031 -0.00012 0.00019 0.02892 D5 0.12835 0.00000 0.00083 0.00014 0.00097 0.12932 D6 -3.01240 0.00000 0.00088 0.00004 0.00092 -3.01147 D7 -3.01217 0.00000 0.00074 -0.00007 0.00068 -3.01149 D8 0.13027 0.00000 0.00079 -0.00016 0.00063 0.13090 D9 -0.31231 -0.00001 -0.00228 0.00003 -0.00226 -0.31456 D10 1.81555 0.00000 -0.00240 -0.00001 -0.00241 1.81314 D11 -2.45114 0.00000 -0.00225 0.00003 -0.00222 -2.45335 D12 2.86303 0.00000 -0.00187 0.00013 -0.00173 2.86130 D13 -1.29230 0.00000 -0.00199 0.00010 -0.00189 -1.29419 D14 0.72420 0.00000 -0.00183 0.00014 -0.00169 0.72251 D15 3.13439 0.00000 -0.00003 -0.00009 -0.00012 3.13427 D16 0.02873 0.00000 0.00022 -0.00006 0.00016 0.02889 D17 -0.00809 0.00000 -0.00008 0.00001 -0.00007 -0.00816 D18 -3.11374 0.00000 0.00016 0.00004 0.00020 -3.11354 D19 -2.45120 0.00000 -0.00213 -0.00001 -0.00214 -2.45334 D20 1.81543 0.00000 -0.00231 0.00001 -0.00230 1.81314 D21 -0.31231 -0.00001 -0.00219 -0.00003 -0.00222 -0.31453 D22 0.72436 0.00000 -0.00190 0.00002 -0.00188 0.72249 D23 -1.29219 0.00000 -0.00207 0.00004 -0.00204 -1.29422 D24 2.86325 0.00000 -0.00196 0.00000 -0.00196 2.86129 D25 0.43165 0.00001 0.00308 0.00004 0.00312 0.43477 D26 -1.68014 0.00000 0.00324 0.00005 0.00329 -1.67684 D27 2.57501 0.00001 0.00315 0.00003 0.00318 2.57819 D28 2.57505 0.00000 0.00312 0.00003 0.00315 2.57820 D29 0.46327 0.00000 0.00328 0.00004 0.00332 0.46659 D30 -1.56477 0.00000 0.00318 0.00002 0.00321 -1.56156 D31 -1.68005 0.00000 0.00324 0.00000 0.00324 -1.67681 D32 2.49135 0.00000 0.00340 0.00001 0.00341 2.49476 D33 0.46331 0.00000 0.00331 -0.00001 0.00330 0.46661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004949 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-6.060572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128138 1.712346 0.224253 2 6 0 -2.802340 1.568461 0.067454 3 1 0 -4.578548 2.668326 0.528666 4 1 0 -2.107332 2.405805 0.230027 5 6 0 -5.022070 0.594687 -0.005265 6 6 0 -4.532271 -0.634733 -0.232524 7 1 0 -6.102887 0.796915 0.014205 8 1 0 -5.193557 -1.497582 -0.402237 9 6 0 -3.078090 -0.927339 -0.226929 10 1 0 -2.841172 -1.653164 -1.051026 11 1 0 -2.838076 -1.448617 0.741951 12 6 0 -2.185471 0.294540 -0.376269 13 1 0 -1.894384 0.414118 -1.457482 14 1 0 -1.234593 0.121922 0.196570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342769 0.000000 3 H 1.099742 2.139470 0.000000 4 H 2.136487 1.100278 2.503000 0.000000 5 C 1.449467 2.425021 2.186726 3.439652 0.000000 6 C 2.425026 2.817217 3.389949 3.916523 1.342767 7 H 2.186725 3.389945 2.467885 4.312720 1.099745 8 H 3.439658 3.916522 4.312726 5.016071 2.136489 9 C 2.876474 2.528184 3.968766 3.501575 2.478863 10 H 3.822208 3.410480 4.918249 4.319126 3.301934 11 H 3.453109 3.091760 4.474813 3.956340 3.082735 12 C 2.478862 1.483338 3.490069 2.197986 2.876461 13 H 3.082741 2.117150 4.028768 2.619132 3.453109 14 H 3.301942 2.137049 4.216218 2.445182 3.822202 6 7 8 9 10 6 C 0.000000 7 H 2.139468 0.000000 8 H 1.100277 2.503003 0.000000 9 C 1.483339 3.490071 2.197979 0.000000 10 H 2.137046 4.216205 2.445168 1.123427 0.000000 11 H 2.117146 4.028774 2.619132 1.126084 1.804610 12 C 2.528178 3.968752 3.501565 1.520546 2.163052 13 H 3.091773 4.474807 3.956347 2.171389 2.309820 14 H 3.410474 4.918248 4.319115 2.163049 2.699727 11 12 13 14 11 H 0.000000 12 C 2.171383 0.000000 13 H 3.032794 1.126078 0.000000 14 H 2.309803 1.123437 1.804603 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 -1.272299 -0.722330 -0.058024 2 6 0 -0.118014 -1.408086 -0.038121 3 1 0 -2.245854 -1.223091 -0.162247 4 1 0 -0.096646 -2.505255 -0.117951 5 6 0 -1.272205 0.722484 0.058024 6 6 0 -0.117840 1.408100 0.038109 7 1 0 -2.245698 1.223364 0.162278 8 1 0 -0.096329 2.505266 0.117946 9 6 0 1.198862 0.747795 -0.136782 10 1 0 1.954067 1.239678 0.533892 11 1 0 1.536527 0.933587 -1.194860 12 6 0 1.198763 -0.747938 0.136791 13 1 0 1.536413 -0.933789 1.194857 14 1 0 1.953919 -1.239911 -0.533891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488358 5.0364321 2.6556595 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 131.7324386528 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:\Computational\Diels Alder\part 3\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000002 0.000043 Ang= 0.01 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) = 0.277112825343E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-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 0.000000770 0.000004506 -0.000008301 2 6 0.000001604 -0.000004499 -0.000004103 3 1 -0.000000526 -0.000000294 0.000003686 4 1 0.000002195 -0.000001370 0.000001341 5 6 -0.000006240 -0.000000986 0.000008266 6 6 0.000007612 -0.000002811 -0.000001163 7 1 0.000000361 0.000000695 -0.000002135 8 1 0.000000068 -0.000001412 -0.000001434 9 6 -0.000004752 0.000003352 0.000004404 10 1 0.000000901 -0.000000803 -0.000000798 11 1 -0.000000740 0.000000505 -0.000002402 12 6 0.000002856 0.000001934 0.000005170 13 1 -0.000000932 0.000000693 -0.000000510 14 1 -0.000003177 0.000000492 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008301 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005712 RMS 0.000001628 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -6.18D-08 DEPred=-6.06D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.23D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00633 0.00955 0.01398 0.01506 Eigenvalues --- 0.01671 0.01811 0.03220 0.03589 0.05102 Eigenvalues --- 0.05627 0.09567 0.09610 0.09933 0.12223 Eigenvalues --- 0.15923 0.15979 0.15999 0.16267 0.20175 Eigenvalues --- 0.21708 0.21882 0.27894 0.29370 0.32971 Eigenvalues --- 0.34356 0.36271 0.36773 0.37221 0.37235 Eigenvalues --- 0.37374 0.37468 0.39221 0.48537 0.52488 Eigenvalues --- 0.75703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.76670586D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.67356 0.29533 0.04624 -0.01700 0.00188 Iteration 1 RMS(Cart)= 0.00013205 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53747 0.00000 0.00001 0.00000 0.00001 2.53747 R2 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R3 2.73910 0.00000 0.00000 0.00001 0.00001 2.73911 R4 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R5 2.80310 -0.00001 -0.00001 0.00000 -0.00001 2.80309 R6 2.53746 0.00000 0.00000 0.00001 0.00001 2.53747 R7 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 R8 2.07922 0.00000 0.00000 0.00001 0.00000 2.07922 R9 2.80310 0.00000 0.00000 -0.00001 -0.00001 2.80309 R10 2.12297 0.00000 -0.00001 0.00001 0.00000 2.12297 R11 2.12799 0.00000 0.00001 -0.00001 0.00000 2.12799 R12 2.87342 0.00000 -0.00001 0.00000 -0.00001 2.87341 R13 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.12299 0.00000 0.00000 -0.00001 -0.00001 2.12298 A1 2.12922 0.00000 0.00000 0.00000 0.00001 2.12923 A2 2.10345 0.00000 -0.00001 0.00000 0.00000 2.10344 A3 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A4 2.12337 0.00000 0.00001 0.00001 0.00002 2.12339 A5 2.13835 0.00000 -0.00002 0.00001 -0.00001 2.13833 A6 2.02095 0.00000 0.00002 -0.00002 0.00000 2.02094 A7 2.10346 0.00000 0.00000 -0.00001 -0.00001 2.10345 A8 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A9 2.12922 0.00000 0.00000 0.00001 0.00001 2.12923 A10 2.12338 0.00000 0.00001 0.00000 0.00001 2.12339 A11 2.13835 0.00000 -0.00002 0.00001 -0.00002 2.13833 A12 2.02093 0.00000 0.00001 -0.00001 0.00001 2.02094 A13 1.90861 0.00000 0.00002 -0.00001 0.00002 1.90862 A14 1.87917 0.00000 -0.00001 0.00001 0.00000 1.87917 A15 2.00051 0.00000 -0.00003 0.00000 -0.00002 2.00049 A16 1.86202 0.00000 0.00001 -0.00001 0.00000 1.86202 A17 1.90004 0.00000 0.00001 -0.00001 -0.00001 1.90004 A18 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A19 2.00052 0.00000 -0.00002 -0.00001 -0.00003 2.00049 A20 1.87918 0.00000 0.00000 0.00000 -0.00001 1.87918 A21 1.90860 0.00000 0.00002 0.00000 0.00002 1.90863 A22 1.90856 0.00000 0.00001 -0.00001 0.00000 1.90857 A23 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A24 1.86200 0.00000 0.00000 0.00001 0.00001 1.86201 D1 -0.00815 0.00000 -0.00002 -0.00002 -0.00003 -0.00818 D2 -3.11349 0.00000 -0.00005 -0.00002 -0.00007 -3.11356 D3 3.13426 0.00000 0.00008 -0.00001 0.00007 3.13433 D4 0.02892 0.00000 0.00005 -0.00001 0.00004 0.02895 D5 0.12932 0.00000 0.00004 -0.00001 0.00003 0.12935 D6 -3.01147 0.00000 0.00008 0.00004 0.00012 -3.01135 D7 -3.01149 0.00000 0.00013 -0.00001 0.00013 -3.01137 D8 0.13090 0.00000 0.00017 0.00005 0.00022 0.13112 D9 -0.31456 0.00000 -0.00021 0.00002 -0.00018 -0.31474 D10 1.81314 0.00000 -0.00021 0.00000 -0.00020 1.81293 D11 -2.45335 0.00000 -0.00020 0.00001 -0.00019 -2.45354 D12 2.86130 0.00000 -0.00023 0.00002 -0.00021 2.86109 D13 -1.29419 0.00000 -0.00023 0.00000 -0.00024 -1.29442 D14 0.72251 0.00000 -0.00023 0.00001 -0.00022 0.72229 D15 3.13427 0.00000 0.00005 0.00001 0.00006 3.13433 D16 0.02889 0.00000 0.00004 0.00003 0.00007 0.02896 D17 -0.00816 0.00000 0.00000 -0.00004 -0.00004 -0.00820 D18 -3.11354 0.00000 0.00000 -0.00003 -0.00003 -3.11357 D19 -2.45334 0.00000 -0.00020 0.00000 -0.00020 -2.45354 D20 1.81314 0.00000 -0.00022 0.00001 -0.00021 1.81292 D21 -0.31453 0.00000 -0.00020 -0.00002 -0.00021 -0.31475 D22 0.72249 0.00000 -0.00021 0.00002 -0.00019 0.72229 D23 -1.29422 0.00000 -0.00023 0.00003 -0.00020 -1.29443 D24 2.86129 0.00000 -0.00020 0.00000 -0.00021 2.86109 D25 0.43477 0.00000 0.00027 -0.00001 0.00026 0.43503 D26 -1.67684 0.00000 0.00028 0.00001 0.00029 -1.67656 D27 2.57819 0.00000 0.00027 0.00000 0.00027 2.57846 D28 2.57820 0.00000 0.00028 -0.00003 0.00026 2.57846 D29 0.46659 0.00000 0.00029 -0.00001 0.00029 0.46687 D30 -1.56156 0.00000 0.00029 -0.00002 0.00027 -1.56129 D31 -1.67681 0.00000 0.00030 -0.00004 0.00026 -1.67655 D32 2.49476 0.00000 0.00031 -0.00002 0.00029 2.49505 D33 0.46661 0.00000 0.00031 -0.00003 0.00028 0.46688 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.516010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9956 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5188 -DE/DX = 0.0 ! ! A3 A(3,1,5) 117.4857 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6601 -DE/DX = 0.0 ! ! A5 A(1,2,12) 122.5182 -DE/DX = 0.0 ! ! A6 A(4,2,12) 115.7916 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.5193 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.4853 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9953 -DE/DX = 0.0 ! ! A10 A(5,6,8) 121.6606 -DE/DX = 0.0 ! ! A11 A(5,6,9) 122.5184 -DE/DX = 0.0 ! ! A12 A(8,6,9) 115.791 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3552 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.6686 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.621 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6858 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8645 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3519 -DE/DX = 0.0 ! ! A19 A(2,12,9) 114.6215 -DE/DX = 0.0 ! ! A20 A(2,12,13) 107.6693 -DE/DX = 0.0 ! ! A21 A(2,12,14) 109.3549 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3526 -DE/DX = 0.0 ! ! A23 A(9,12,14) 108.8637 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6849 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.4668 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -178.3899 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.5799 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) 1.6569 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 7.4094 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -172.5448 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -172.5459 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 7.4999 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -18.023 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 103.8852 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -140.5667 -DE/DX = 0.0 ! ! D12 D(4,2,12,9) 163.9404 -DE/DX = 0.0 ! ! D13 D(4,2,12,13) -74.1515 -DE/DX = 0.0 ! ! D14 D(4,2,12,14) 41.3967 -DE/DX = 0.0 ! ! D15 D(1,5,6,8) 179.5804 -DE/DX = 0.0 ! ! D16 D(1,5,6,9) 1.6553 -DE/DX = 0.0 ! ! D17 D(7,5,6,8) -0.4675 -DE/DX = 0.0 ! ! D18 D(7,5,6,9) -178.3927 -DE/DX = 0.0 ! ! D19 D(5,6,9,10) -140.566 -DE/DX = 0.0 ! ! D20 D(5,6,9,11) 103.885 -DE/DX = 0.0 ! ! D21 D(5,6,9,12) -18.0214 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 41.3954 -DE/DX = 0.0 ! ! D23 D(8,6,9,11) -74.1536 -DE/DX = 0.0 ! ! D24 D(8,6,9,12) 163.94 -DE/DX = 0.0 ! ! D25 D(6,9,12,2) 24.9104 -DE/DX = 0.0 ! ! D26 D(6,9,12,13) -96.0761 -DE/DX = 0.0 ! ! D27 D(6,9,12,14) 147.7194 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 147.72 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.7335 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -89.471 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -96.0743 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 142.9391 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.7346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128138 1.712346 0.224253 2 6 0 -2.802340 1.568461 0.067454 3 1 0 -4.578548 2.668326 0.528666 4 1 0 -2.107332 2.405805 0.230027 5 6 0 -5.022070 0.594687 -0.005265 6 6 0 -4.532271 -0.634733 -0.232524 7 1 0 -6.102887 0.796915 0.014205 8 1 0 -5.193557 -1.497582 -0.402237 9 6 0 -3.078090 -0.927339 -0.226929 10 1 0 -2.841172 -1.653164 -1.051026 11 1 0 -2.838076 -1.448617 0.741951 12 6 0 -2.185471 0.294540 -0.376269 13 1 0 -1.894384 0.414118 -1.457482 14 1 0 -1.234593 0.121922 0.196570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342769 0.000000 3 H 1.099742 2.139470 0.000000 4 H 2.136487 1.100278 2.503000 0.000000 5 C 1.449467 2.425021 2.186726 3.439652 0.000000 6 C 2.425026 2.817217 3.389949 3.916523 1.342767 7 H 2.186725 3.389945 2.467885 4.312720 1.099745 8 H 3.439658 3.916522 4.312726 5.016071 2.136489 9 C 2.876474 2.528184 3.968766 3.501575 2.478863 10 H 3.822208 3.410480 4.918249 4.319126 3.301934 11 H 3.453109 3.091760 4.474813 3.956340 3.082735 12 C 2.478862 1.483338 3.490069 2.197986 2.876461 13 H 3.082741 2.117150 4.028768 2.619132 3.453109 14 H 3.301942 2.137049 4.216218 2.445182 3.822202 6 7 8 9 10 6 C 0.000000 7 H 2.139468 0.000000 8 H 1.100277 2.503003 0.000000 9 C 1.483339 3.490071 2.197979 0.000000 10 H 2.137046 4.216205 2.445168 1.123427 0.000000 11 H 2.117146 4.028774 2.619132 1.126084 1.804610 12 C 2.528178 3.968752 3.501565 1.520546 2.163052 13 H 3.091773 4.474807 3.956347 2.171389 2.309820 14 H 3.410474 4.918248 4.319115 2.163049 2.699727 11 12 13 14 11 H 0.000000 12 C 2.171383 0.000000 13 H 3.032794 1.126078 0.000000 14 H 2.309803 1.123437 1.804603 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 -1.272299 -0.722330 -0.058024 2 6 0 -0.118014 -1.408086 -0.038121 3 1 0 -2.245854 -1.223091 -0.162247 4 1 0 -0.096646 -2.505255 -0.117951 5 6 0 -1.272205 0.722484 0.058024 6 6 0 -0.117840 1.408100 0.038109 7 1 0 -2.245698 1.223364 0.162278 8 1 0 -0.096329 2.505266 0.117946 9 6 0 1.198862 0.747795 -0.136782 10 1 0 1.954067 1.239678 0.533892 11 1 0 1.536527 0.933587 -1.194860 12 6 0 1.198763 -0.747938 0.136791 13 1 0 1.536413 -0.933789 1.194857 14 1 0 1.953919 -1.239911 -0.533891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488358 5.0364321 2.6556595 ********************************************************************** 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 -- -1.42071 -1.15737 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61855 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46147 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14309 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140043 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872730 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877237 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154909 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.872731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877237 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913749 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912188 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129143 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 H 0.000000 0.000000 4 H 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 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.912187 0.000000 14 H 0.000000 0.913752 Mulliken charges: 1 1 C -0.140043 2 C -0.154908 3 H 0.127270 4 H 0.122763 5 C -0.140042 6 C -0.154909 7 H 0.127269 8 H 0.122763 9 C -0.129143 10 H 0.086251 11 H 0.087812 12 C -0.129143 13 H 0.087813 14 H 0.086248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 2 C -0.032145 5 C -0.012774 6 C -0.032146 9 C 0.044920 12 C 0.044918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4314 Y= 0.0000 Z= 0.0000 Tot= 0.4314 N-N= 1.317324386528D+02 E-N=-2.214835707256D+02 KE=-2.018625694023D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H8|JOH13|08-Dec-2015|0| |# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requi red||0,1|C,-4.1281381972,1.7123459582,0.2242529923|C,-2.8023399411,1.5 684606067,0.0674541883|H,-4.5785475678,2.6683260058,0.5286656717|H,-2. 1073324224,2.4058050323,0.2300268476|C,-5.0220703517,0.5946871782,-0.0 05264948|C,-4.5322714486,-0.6347332684,-0.2325240474|H,-6.1028865621,0 .7969154788,0.0142049877|H,-5.1935566316,-1.4975821846,-0.402237305|C, -3.0780897412,-0.9273393422,-0.2269289939|H,-2.8411723678,-1.653164126 5,-1.051026399|H,-2.8380759777,-1.4486173425,0.7419505917|C,-2.1854710 916,0.2945399505,-0.3762692204|H,-1.8943836627,0.4141177821,-1.4574822 994|H,-1.2345926763,0.1219217017,0.1965696537||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0277113|RMSD=2.413e-009|RMSF=3.285e-006|Dipole=0.1334 865,-0.1009631,-0.0282493|PG=C01 [X(C6H8)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:54:41 2015.