Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7348. 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 12-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.ch k Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -2.10939 0.07995 0.5561 H -2.93383 0.08245 1.23815 H -1.338 0.72227 0.92664 C -2.58046 0.58466 -0.82048 H -3.35184 -0.05766 -1.19101 H -1.75602 0.58216 -1.50253 C -3.12789 2.01741 -0.68212 H -4.16438 2.17583 -0.46885 C -1.56196 -1.3528 0.41774 H -0.52627 -1.51115 0.20051 C -2.39195 -2.41306 0.57112 C -2.29687 3.07758 -0.83048 H -1.26038 2.91915 -1.04375 H -2.67723 4.07306 -0.73435 H -2.01159 -3.40854 0.47499 H -3.42763 -2.25471 0.78835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,12) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,15) 1.07 estimate D2E/DX2 ! ! R13 R(11,16) 1.07 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,12) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,15) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A22 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.25 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 29.75 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -30.25 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 149.75 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 89.75 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -90.25 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,12) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,12) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,12) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,12,13) -0.0001 estimate D2E/DX2 ! ! D23 D(4,7,12,14) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,12,13) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,12,14) 0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,9,11,16) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109388 0.079952 0.556100 2 1 0 -2.933828 0.082447 1.238150 3 1 0 -1.338004 0.722269 0.926635 4 6 0 -2.580459 0.584655 -0.820478 5 1 0 -3.351842 -0.057662 -1.191013 6 1 0 -1.756019 0.582160 -1.502528 7 6 0 -3.127891 2.017406 -0.682120 8 1 0 -4.164383 2.175830 -0.468848 9 6 0 -1.561955 -1.352799 0.417742 10 1 0 -0.526274 -1.511151 0.200510 11 6 0 -2.391948 -2.413060 0.571121 12 6 0 -2.296870 3.077576 -0.830483 13 1 0 -1.260377 2.919151 -1.043753 14 1 0 -2.677229 4.073058 -0.734350 15 1 0 -2.011589 -3.408543 0.474988 16 1 0 -3.427629 -2.254708 0.788352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 3.109057 2.968226 3.471114 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067990 2.484819 3.107168 3.468832 11 C 2.509019 2.639340 3.326782 3.310345 3.094255 12 C 3.308098 3.695370 3.091012 2.509019 3.327561 13 H 3.367700 4.006796 2.952075 2.691159 3.641061 14 H 4.234690 4.458877 3.972428 3.490808 4.210284 15 H 3.490808 3.690521 4.209669 4.236446 3.974951 16 H 2.691159 2.430731 3.639787 3.371649 2.958148 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.732978 3.875582 4.473243 0.000000 10 H 2.965563 4.471930 5.222807 1.070000 0.000000 11 C 3.698077 4.662752 5.028019 1.355200 2.105120 12 C 2.640315 1.355200 2.105120 4.661157 5.025372 13 H 2.432625 2.105120 3.052261 4.525094 4.659901 14 H 3.691219 2.105120 2.425200 5.657833 6.056729 15 H 4.461121 5.659148 6.058925 2.105120 2.425200 16 H 4.011264 4.528034 4.664015 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 C 5.667505 0.000000 13 H 5.685134 1.070000 0.000000 14 H 6.622339 1.070000 1.853294 0.000000 15 H 1.070000 6.622339 6.550619 7.607886 0.000000 16 H 1.070000 5.686167 5.901052 6.551515 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455278 -0.314189 -0.534430 2 1 0 0.549228 0.357286 -1.362195 3 1 0 0.027807 -1.236020 -0.869686 4 6 0 -0.455825 0.314854 0.535989 5 1 0 -0.028355 1.236685 0.871245 6 1 0 -0.549776 -0.356620 1.363754 7 6 0 -1.846948 0.583572 -0.067475 8 1 0 -2.053703 1.521903 -0.538311 9 6 0 1.846401 -0.582907 0.069034 10 1 0 2.051912 -1.519727 0.543409 11 6 0 2.810300 0.367145 -0.000735 12 6 0 -2.809273 -0.368392 -0.002188 13 1 0 -2.602518 -1.306724 0.468648 14 1 0 -3.775832 -0.181686 -0.421479 15 1 0 3.776859 0.180439 0.418555 16 1 0 2.604788 1.303966 -0.475109 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9868265 1.4807955 1.4304386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8724391428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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(RHF) = -231.682808548 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16487 -11.16465 -11.16029 Alpha occ. eigenvalues -- -11.16028 -1.09429 -1.04078 -0.96656 -0.86331 Alpha occ. eigenvalues -- -0.75800 -0.75723 -0.66593 -0.62828 -0.61002 Alpha occ. eigenvalues -- -0.56481 -0.54677 -0.52998 -0.51347 -0.48627 Alpha occ. eigenvalues -- -0.45901 -0.36318 -0.34196 Alpha virt. eigenvalues -- 0.17011 0.18828 0.27445 0.29485 0.31025 Alpha virt. eigenvalues -- 0.31812 0.34604 0.34877 0.37061 0.37862 Alpha virt. eigenvalues -- 0.38376 0.39436 0.44126 0.50075 0.51900 Alpha virt. eigenvalues -- 0.55784 0.57812 0.85271 0.91041 0.93310 Alpha virt. eigenvalues -- 0.94367 0.98485 0.99409 1.01532 1.03412 Alpha virt. eigenvalues -- 1.08400 1.08580 1.09898 1.10490 1.12674 Alpha virt. eigenvalues -- 1.18403 1.23646 1.26742 1.31457 1.32729 Alpha virt. eigenvalues -- 1.35405 1.37294 1.39442 1.39514 1.40703 Alpha virt. eigenvalues -- 1.44390 1.46505 1.62615 1.64578 1.73295 Alpha virt. eigenvalues -- 1.78483 1.82289 1.98895 2.16322 2.25947 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464694 0.393260 0.385348 0.228428 -0.045926 -0.045788 2 H 0.393260 0.484786 -0.021019 -0.045776 -0.000955 0.002953 3 H 0.385348 -0.021019 0.490902 -0.045960 0.003178 -0.000955 4 C 0.228428 -0.045776 -0.045960 5.464923 0.385345 0.393245 5 H -0.045926 -0.000955 0.003178 0.385345 0.490840 -0.021021 6 H -0.045788 0.002953 -0.000955 0.393245 -0.021021 0.484801 7 C -0.089966 0.000094 -0.000579 0.272748 -0.041888 -0.044346 8 H 0.001005 0.000419 0.000094 -0.030732 -0.001199 0.001585 9 C 0.272772 -0.044358 -0.041923 -0.089992 -0.000567 0.000096 10 H -0.030741 0.001587 -0.001190 0.000997 0.000095 0.000424 11 C -0.089734 -0.000142 0.002563 0.000060 0.002361 0.000359 12 C 0.000046 0.000363 0.002371 -0.089792 0.002573 -0.000156 13 H 0.000287 0.000008 0.000379 -0.001955 0.000056 0.001546 14 H -0.000052 -0.000002 -0.000016 0.002483 -0.000052 0.000046 15 H 0.002485 0.000047 -0.000052 -0.000053 -0.000016 -0.000002 16 H -0.001957 0.001555 0.000056 0.000284 0.000373 0.000008 7 8 9 10 11 12 1 C -0.089966 0.001005 0.272772 -0.030741 -0.089734 0.000046 2 H 0.000094 0.000419 -0.044358 0.001587 -0.000142 0.000363 3 H -0.000579 0.000094 -0.041923 -0.001190 0.002563 0.002371 4 C 0.272748 -0.030732 -0.089992 0.000997 0.000060 -0.089792 5 H -0.041888 -0.001199 -0.000567 0.000095 0.002361 0.002573 6 H -0.044346 0.001585 0.000096 0.000424 0.000359 -0.000156 7 C 5.308820 0.399713 0.005600 -0.000038 -0.000058 0.525246 8 H 0.399713 0.444464 -0.000038 0.000000 0.000002 -0.039499 9 C 0.005600 -0.000038 5.308778 0.399682 0.525309 -0.000057 10 H -0.000038 0.000000 0.399682 0.444506 -0.039493 0.000002 11 C -0.000058 0.000002 0.525309 -0.039493 5.223905 -0.000001 12 C 0.525246 -0.039499 -0.000057 0.000002 -0.000001 5.224012 13 H -0.054357 0.001980 -0.000009 0.000000 0.000000 0.400324 14 H -0.050235 -0.001311 0.000001 0.000000 0.000000 0.394135 15 H 0.000001 0.000000 -0.050250 -0.001310 0.394129 0.000000 16 H -0.000008 0.000000 -0.054349 0.001980 0.400317 0.000000 13 14 15 16 1 C 0.000287 -0.000052 0.002485 -0.001957 2 H 0.000008 -0.000002 0.000047 0.001555 3 H 0.000379 -0.000016 -0.000052 0.000056 4 C -0.001955 0.002483 -0.000053 0.000284 5 H 0.000056 -0.000052 -0.000016 0.000373 6 H 0.001546 0.000046 -0.000002 0.000008 7 C -0.054357 -0.050235 0.000001 -0.000008 8 H 0.001980 -0.001311 0.000000 0.000000 9 C -0.000009 0.000001 -0.050250 -0.054349 10 H 0.000000 0.000000 -0.001310 0.001980 11 C 0.000000 0.000000 0.394129 0.400317 12 C 0.400324 0.394135 0.000000 0.000000 13 H 0.464665 -0.018968 0.000000 0.000000 14 H -0.018968 0.463024 0.000000 0.000000 15 H 0.000000 0.000000 0.463057 -0.018968 16 H 0.000000 0.000000 -0.018968 0.464647 Mulliken charges: 1 1 C -0.444160 2 H 0.227182 3 H 0.226804 4 C -0.444252 5 H 0.226803 6 H 0.227204 7 C -0.230747 8 H 0.223517 9 C -0.230695 10 H 0.223499 11 C -0.419576 12 C -0.419566 13 H 0.206045 14 H 0.210948 15 H 0.210933 16 H 0.206062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009825 4 C 0.009755 7 C -0.007231 9 C -0.007196 11 C -0.002581 12 C -0.002572 Electronic spatial extent (au): = 864.5627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0004 Z= 0.0007 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4494 YY= -36.6462 ZZ= -41.2312 XY= 0.3825 XZ= 1.7440 YZ= -2.3688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3405 YY= 2.4627 ZZ= -2.1222 XY= 0.3825 XZ= 1.7440 YZ= -2.3688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0141 YYY= 0.0042 ZZZ= 0.0064 XYY= -0.0246 XXY= 0.0141 XXZ= -0.0197 XZZ= 0.0151 YZZ= 0.0008 YYZ= 0.0025 XYZ= -0.0245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.2434 YYYY= -113.9540 ZZZZ= -90.1837 XXXY= 7.8890 XXXZ= 37.7046 YYYX= -0.9645 YYYZ= -5.5023 ZZZX= 0.2365 ZZZY= -3.7555 XXYY= -180.1024 XXZZ= -196.1033 YYZZ= -33.8456 XXYZ= -13.8246 YYXZ= 1.2585 ZZXY= 0.3532 N-N= 2.138724391428D+02 E-N=-9.658493237377D+02 KE= 2.311264027517D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013209567 -0.024965890 -0.013036703 2 1 -0.005788722 0.000597117 0.007267846 3 1 0.004356528 0.007894590 0.004030746 4 6 -0.013212172 0.024939039 0.013003492 5 1 -0.004348712 -0.007894798 -0.004029742 6 1 0.005793771 -0.000600975 -0.007272291 7 6 0.045623870 0.026460735 -0.014917369 8 1 -0.002963784 -0.002965853 0.001704178 9 6 -0.045594971 -0.026436823 0.015154492 10 1 0.002960968 0.002973638 -0.001721118 11 6 0.039054057 0.037456539 -0.007713020 12 6 -0.039105184 -0.037455114 0.007489891 13 1 0.002787025 0.004285565 -0.001693047 14 1 0.004507097 0.003919988 0.000300182 15 1 -0.004505676 -0.003923865 -0.000275353 16 1 -0.002773662 -0.004283894 0.001707815 ------------------------------------------------------------------- Cartesian Forces: Max 0.045623870 RMS 0.017356584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056175 RMS 0.008788448 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36753436D-02 EMin= 2.36824075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04625496 RMS(Int)= 0.00113039 Iteration 2 RMS(Cart)= 0.00180780 RMS(Int)= 0.00015789 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00909 0.00000 0.02356 0.02356 2.04557 R2 2.02201 0.00928 0.00000 0.02403 0.02403 2.04604 R3 2.91018 0.00862 0.00000 0.02886 0.02886 2.93903 R4 2.91018 -0.00989 0.00000 -0.03308 -0.03308 2.87710 R5 2.02201 0.00927 0.00000 0.02402 0.02402 2.04602 R6 2.02201 0.00910 0.00000 0.02358 0.02358 2.04559 R7 2.91018 -0.00985 0.00000 -0.03296 -0.03296 2.87722 R8 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R9 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R10 2.02201 0.00278 0.00000 0.00719 0.00719 2.02920 R11 2.56096 -0.04305 0.00000 -0.07786 -0.07786 2.48310 R12 2.02201 0.00207 0.00000 0.00537 0.00537 2.02738 R13 2.02201 0.00240 0.00000 0.00621 0.00621 2.02822 R14 2.02201 0.00240 0.00000 0.00622 0.00622 2.02823 R15 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 A1 1.91063 -0.00038 0.00000 -0.02147 -0.02153 1.88910 A2 1.91063 0.00010 0.00000 0.00712 0.00695 1.91758 A3 1.91063 -0.00271 0.00000 -0.00851 -0.00878 1.90186 A4 1.91063 -0.00369 0.00000 -0.02201 -0.02224 1.88839 A5 1.91063 0.00026 0.00000 0.01134 0.01151 1.92214 A6 1.91063 0.00641 0.00000 0.03352 0.03336 1.94400 A7 1.91063 -0.00370 0.00000 -0.02209 -0.02231 1.88832 A8 1.91063 0.00010 0.00000 0.00714 0.00697 1.91760 A9 1.91063 0.00642 0.00000 0.03358 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02150 -0.02156 1.88907 A11 1.91063 0.00026 0.00000 0.01135 0.01151 1.92215 A12 1.91063 -0.00271 0.00000 -0.00848 -0.00875 1.90188 A13 2.09440 -0.01010 0.00000 -0.04829 -0.04845 2.04595 A14 2.09440 0.01334 0.00000 0.05708 0.05692 2.15132 A15 2.09440 -0.00324 0.00000 -0.00879 -0.00896 2.08544 A16 2.09440 -0.01012 0.00000 -0.04838 -0.04853 2.04586 A17 2.09440 0.01335 0.00000 0.05714 0.05697 2.15137 A18 2.09440 -0.00324 0.00000 -0.00876 -0.00893 2.08547 A19 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A20 2.09440 0.00259 0.00000 0.01491 0.01491 2.10931 A21 2.09440 -0.00685 0.00000 -0.03946 -0.03946 2.05493 A22 2.09440 0.00259 0.00000 0.01492 0.01492 2.10932 A23 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 -1.04720 -0.00267 0.00000 -0.03543 -0.03537 -1.08256 D2 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D3 1.04720 -0.00068 0.00000 -0.01450 -0.01473 1.03247 D4 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D5 1.04720 0.00267 0.00000 0.03546 0.03540 1.08259 D6 -1.04720 0.00199 0.00000 0.02091 0.02062 -1.02658 D7 1.04720 -0.00199 0.00000 -0.02096 -0.02067 1.02653 D8 -1.04720 0.00068 0.00000 0.01452 0.01475 -1.03245 D9 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D10 -2.62236 0.00041 0.00000 -0.03826 -0.03811 -2.66047 D11 0.51924 0.00129 0.00000 -0.00418 -0.00433 0.51491 D12 -0.52796 -0.00155 0.00000 -0.06282 -0.06283 -0.59079 D13 2.61363 -0.00067 0.00000 -0.02873 -0.02904 2.58459 D14 1.56643 -0.00198 0.00000 -0.06230 -0.06200 1.50444 D15 -1.57516 -0.00110 0.00000 -0.02822 -0.02821 -1.60337 D16 -1.57080 0.00199 0.00000 0.06253 0.06223 -1.50857 D17 1.57080 0.00111 0.00000 0.02858 0.02857 1.59937 D18 0.52360 0.00155 0.00000 0.06299 0.06300 0.58660 D19 -2.61799 0.00067 0.00000 0.02904 0.02935 -2.58865 D20 2.61799 -0.00041 0.00000 0.03842 0.03827 2.65626 D21 -0.52360 -0.00129 0.00000 0.00446 0.00461 -0.51899 D22 0.00000 0.00148 0.00000 0.04260 0.04282 0.04282 D23 -3.14159 0.00142 0.00000 0.04113 0.04134 -3.10025 D24 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316 D25 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D26 3.14159 -0.00142 0.00000 -0.04118 -0.04139 3.10020 D27 0.00000 -0.00148 0.00000 -0.04262 -0.04284 -0.04284 D28 0.00000 -0.00054 0.00000 -0.00709 -0.00688 -0.00688 D29 -3.14159 -0.00060 0.00000 -0.00854 -0.00832 3.13327 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008788 0.000300 NO Maximum Displacement 0.137860 0.001800 NO RMS Displacement 0.045685 0.001200 NO Predicted change in Energy=-7.326517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122919 0.051901 0.558524 2 1 0 -2.957003 0.069932 1.248246 3 1 0 -1.345152 0.695119 0.950474 4 6 0 -2.566822 0.612676 -0.822544 5 1 0 -3.344564 -0.030594 -1.214436 6 1 0 -1.732757 0.594606 -1.512302 7 6 0 -3.079297 2.041399 -0.702931 8 1 0 -4.116079 2.172336 -0.455981 9 6 0 -1.610518 -1.376775 0.438839 10 1 0 -0.574654 -1.507655 0.188012 11 6 0 -2.377796 -2.432701 0.590150 12 6 0 -2.311105 3.097262 -0.849971 13 1 0 -1.273683 2.992104 -1.104252 14 1 0 -2.695743 4.090617 -0.722357 15 1 0 -1.993323 -3.426095 0.462318 16 1 0 -3.414271 -2.327552 0.848237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082468 0.000000 3 H 1.082717 1.754306 0.000000 4 C 1.555270 2.176002 2.154731 0.000000 5 H 2.154671 2.495018 3.034987 1.082709 0.000000 6 H 2.176023 3.065076 2.495117 1.082478 1.754287 7 C 2.542445 2.776460 2.748360 1.522560 2.150618 8 H 3.081907 2.944139 3.440687 2.228700 2.454259 9 C 1.522496 2.135678 2.150566 2.542345 2.748170 10 H 2.228591 3.047698 2.455041 3.079895 3.438164 11 C 2.497842 2.651743 3.313525 3.362403 3.156151 12 C 3.360579 3.739576 3.153563 2.497861 3.314265 13 H 3.482932 4.111800 3.082718 2.722727 3.665704 14 H 4.275512 4.485247 4.018939 3.481771 4.200891 15 H 3.481739 3.710602 4.200336 4.276849 4.020794 16 H 2.722741 2.473263 3.664456 3.486347 3.087960 6 7 8 9 10 6 H 0.000000 7 C 2.135758 0.000000 8 H 3.047174 1.073800 0.000000 9 C 2.776372 3.891641 4.435620 0.000000 10 H 2.941389 4.434275 5.147693 1.073805 0.000000 11 C 3.741787 4.709749 5.032135 1.313998 2.066095 12 C 2.652632 1.313997 2.066071 4.708382 5.029704 13 H 2.474924 2.079697 3.028447 4.645610 4.733541 14 H 3.711260 2.084895 2.401690 5.693722 6.055447 15 H 4.486987 5.694790 6.057375 2.084899 2.401724 16 H 4.115658 4.648232 4.737352 2.079689 3.028457 11 12 13 14 15 11 C 0.000000 12 C 5.714795 0.000000 13 H 5.789523 1.073294 0.000000 14 H 6.661640 1.072840 1.837071 0.000000 15 H 1.072843 6.661627 6.645698 7.641846 0.000000 16 H 1.073287 5.790465 6.057480 6.646498 1.837070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483577 -0.296561 -0.530923 2 1 0 0.572585 0.383877 -1.368073 3 1 0 0.060070 -1.225088 -0.892522 4 6 0 -0.483999 0.297078 0.532212 5 1 0 -0.060423 1.225579 0.893775 6 1 0 -0.572981 -0.383329 1.369401 7 6 0 -1.867461 0.545119 -0.053192 8 1 0 -2.031099 1.485105 -0.545832 9 6 0 1.866966 -0.544523 0.054520 10 1 0 2.029371 -1.482919 0.550600 11 6 0 2.837401 0.340298 0.010495 12 6 0 -2.836546 -0.341359 -0.012976 13 1 0 -2.699496 -1.284729 0.480209 14 1 0 -3.788945 -0.149536 -0.468088 15 1 0 3.789759 0.148680 0.465786 16 1 0 2.701522 1.282055 -0.486069 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7019877 1.4497733 1.4097485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1828299038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005268 0.001933 0.000641 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722744. 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(RHF) = -231.690208475 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004482655 -0.005430095 -0.001606504 2 1 -0.001497433 0.002169326 -0.000145834 3 1 -0.000314463 0.000525194 0.001482602 4 6 -0.004486303 0.005425892 0.001600598 5 1 0.000315417 -0.000520018 -0.001487801 6 1 0.001498161 -0.002165568 0.000150911 7 6 0.002344052 -0.006439497 0.000839111 8 1 -0.001480355 -0.001796658 0.001456947 9 6 -0.002350750 0.006435546 -0.000842110 10 1 0.001478392 0.001793563 -0.001457297 11 6 0.001161115 -0.000594997 0.000406752 12 6 -0.001155361 0.000595052 -0.000417764 13 1 0.001476818 0.002781325 -0.000236245 14 1 0.001991389 0.001086521 -0.000816387 15 1 -0.001987305 -0.001084794 0.000827003 16 1 -0.001476029 -0.002780794 0.000246019 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439497 RMS 0.002367563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005102850 RMS 0.001801814 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0188D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20809 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28752 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62935 RFO step: Lambda=-2.09514106D-03 EMin= 2.34395670D-03 Quartic linear search produced a step of 0.05836. Iteration 1 RMS(Cart)= 0.08360068 RMS(Int)= 0.00261033 Iteration 2 RMS(Cart)= 0.00336675 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00002782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04557 0.00110 0.00137 0.00383 0.00521 2.05078 R2 2.04604 0.00062 0.00140 0.00252 0.00392 2.04996 R3 2.93903 -0.00148 0.00168 -0.00451 -0.00283 2.93621 R4 2.87710 -0.00454 -0.00193 -0.01758 -0.01951 2.85759 R5 2.04602 0.00062 0.00140 0.00251 0.00392 2.04994 R6 2.04559 0.00109 0.00138 0.00383 0.00520 2.05079 R7 2.87722 -0.00455 -0.00192 -0.01760 -0.01952 2.85770 R8 2.02919 0.00155 0.00042 0.00456 0.00497 2.03416 R9 2.48309 0.00510 -0.00454 0.00725 0.00271 2.48580 R10 2.02920 0.00155 0.00042 0.00456 0.00498 2.03418 R11 2.48310 0.00510 -0.00454 0.00724 0.00270 2.48580 R12 2.02738 0.00019 0.00031 0.00072 0.00103 2.02841 R13 2.02822 0.00121 0.00036 0.00359 0.00395 2.03217 R14 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R15 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 A1 1.88910 -0.00073 -0.00126 -0.00887 -0.01022 1.87889 A2 1.91758 -0.00090 0.00041 -0.00984 -0.00945 1.90813 A3 1.90186 0.00214 -0.00051 0.01951 0.01898 1.92084 A4 1.88839 0.00079 -0.00130 0.00097 -0.00036 1.88804 A5 1.92214 0.00038 0.00067 0.00335 0.00402 1.92616 A6 1.94400 -0.00169 0.00195 -0.00553 -0.00357 1.94042 A7 1.88832 0.00079 -0.00130 0.00101 -0.00031 1.88801 A8 1.91760 -0.00090 0.00041 -0.00984 -0.00945 1.90815 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88907 -0.00072 -0.00126 -0.00886 -0.01021 1.87886 A11 1.92215 0.00038 0.00067 0.00334 0.00401 1.92615 A12 1.90188 0.00214 -0.00051 0.01947 0.01894 1.92082 A13 2.04595 -0.00356 -0.00283 -0.02162 -0.02447 2.02148 A14 2.15132 0.00308 0.00332 0.01628 0.01958 2.17089 A15 2.08544 0.00049 -0.00052 0.00570 0.00515 2.09059 A16 2.04586 -0.00356 -0.00283 -0.02162 -0.02448 2.02139 A17 2.15137 0.00308 0.00332 0.01630 0.01960 2.17097 A18 2.08547 0.00049 -0.00052 0.00569 0.00514 2.09060 A19 2.11894 0.00124 0.00143 0.00865 0.01007 2.12901 A20 2.10931 0.00234 0.00087 0.01550 0.01636 2.12567 A21 2.05493 -0.00358 -0.00230 -0.02417 -0.02649 2.02844 A22 2.10932 0.00234 0.00087 0.01551 0.01636 2.12568 A23 2.11894 0.00124 0.00143 0.00866 0.01007 2.12902 A24 2.05493 -0.00358 -0.00230 -0.02418 -0.02650 2.02843 D1 -1.08256 -0.00092 -0.00206 -0.01560 -0.01763 -1.10019 D2 -3.14154 0.00000 0.00000 0.00002 0.00003 -3.14152 D3 1.03247 -0.00098 -0.00086 -0.01423 -0.01509 1.01739 D4 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D5 1.08259 0.00092 0.00207 0.01569 0.01772 1.10031 D6 -1.02658 -0.00006 0.00120 0.00143 0.00261 -1.02397 D7 1.02653 0.00006 -0.00121 -0.00129 -0.00247 1.02406 D8 -1.03245 0.00098 0.00086 0.01434 0.01519 -1.01726 D9 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14154 D10 -2.66047 -0.00104 -0.00222 -0.13713 -0.13940 -2.79988 D11 0.51491 -0.00122 -0.00025 -0.15014 -0.15038 0.36453 D12 -0.59079 -0.00040 -0.00367 -0.13416 -0.13785 -0.72863 D13 2.58459 -0.00057 -0.00169 -0.14716 -0.14882 2.43577 D14 1.50444 -0.00026 -0.00362 -0.13432 -0.13796 1.36648 D15 -1.60337 -0.00043 -0.00165 -0.14732 -0.14893 -1.75230 D16 -1.50857 0.00026 0.00363 0.13522 0.13887 -1.36970 D17 1.59937 0.00043 0.00167 0.14808 0.14971 1.74908 D18 0.58660 0.00041 0.00368 0.13511 0.13881 0.72541 D19 -2.58865 0.00058 0.00171 0.14797 0.14965 -2.43900 D20 2.65626 0.00104 0.00223 0.13807 0.14035 2.79661 D21 -0.51899 0.00122 0.00027 0.15093 0.15119 -0.36780 D22 0.04282 -0.00007 0.00250 -0.00742 -0.00497 0.03785 D23 -3.10025 -0.00037 0.00241 -0.01813 -0.01576 -3.11601 D24 -3.13316 0.00003 0.00049 0.00522 0.00575 -3.12741 D25 0.00696 -0.00026 0.00041 -0.00548 -0.00504 0.00192 D26 3.10020 0.00037 -0.00242 0.01826 0.01588 3.11608 D27 -0.04284 0.00007 -0.00250 0.00749 0.00503 -0.03781 D28 -0.00688 0.00026 -0.00040 0.00547 0.00502 -0.00185 D29 3.13327 -0.00004 -0.00049 -0.00530 -0.00583 3.12744 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.225009 0.001800 NO RMS Displacement 0.083644 0.001200 NO Predicted change in Energy=-1.391586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164285 0.025139 0.558524 2 1 0 -3.040831 0.038801 1.198205 3 1 0 -1.409748 0.652495 1.020990 4 6 0 -2.525619 0.639414 -0.822171 5 1 0 -3.280178 0.012067 -1.284586 6 1 0 -1.649098 0.625688 -1.461894 7 6 0 -3.037033 2.054761 -0.673537 8 1 0 -4.059081 2.152466 -0.350151 9 6 0 -1.652838 -1.390123 0.409803 10 1 0 -0.631717 -1.487700 0.083433 11 6 0 -2.375173 -2.467798 0.627047 12 6 0 -2.313584 3.132343 -0.887522 13 1 0 -1.293721 3.072572 -1.223321 14 1 0 -2.709812 4.120110 -0.747956 15 1 0 -1.978919 -3.455536 0.487337 16 1 0 -3.394048 -2.408118 0.965827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085224 0.000000 3 H 1.084793 1.751701 0.000000 4 C 1.553774 2.169815 2.154664 0.000000 5 H 2.154633 2.494444 3.037159 1.084781 0.000000 6 H 2.169832 3.059001 2.494538 1.085230 1.751682 7 C 2.529630 2.750914 2.736024 1.512231 2.145949 8 H 2.990228 2.811018 3.338997 2.205365 2.461944 9 C 1.512171 2.142411 2.145910 2.529531 2.735932 10 H 2.205257 3.062149 2.462677 2.988578 3.336933 11 C 2.502779 2.655628 3.289903 3.431855 3.259310 12 C 3.430460 3.801203 3.257143 2.502783 3.290606 13 H 3.635891 4.256754 3.302600 2.756584 3.649172 14 H 4.332814 4.533674 4.104106 3.486356 4.182022 15 H 3.486334 3.720669 4.181466 4.333855 4.105758 16 H 2.756620 2.483178 3.647991 3.638482 3.306753 6 7 8 9 10 6 H 0.000000 7 C 2.142456 0.000000 8 H 3.061869 1.076432 0.000000 9 C 2.750775 3.867408 4.349422 0.000000 10 H 2.808827 4.348284 5.018529 1.076442 0.000000 11 C 3.802699 4.752170 5.013712 1.315426 2.072618 12 C 2.656080 1.315428 2.072603 4.751035 5.011609 13 H 2.484039 2.092209 3.042406 4.765680 4.789774 14 H 3.720995 2.092434 2.418759 5.728897 6.037981 15 H 4.534829 5.729799 6.039714 2.092432 2.418775 16 H 4.259420 4.767836 4.793016 2.092198 3.042411 11 12 13 14 15 11 C 0.000000 12 C 5.801662 0.000000 13 H 5.940463 1.075386 0.000000 14 H 6.738186 1.073387 1.824451 0.000000 15 H 1.073388 6.738129 6.783217 7.710419 0.000000 16 H 1.075379 5.941297 6.264320 6.784025 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505252 -0.146811 -0.570889 2 1 0 0.591715 0.727632 -1.207744 3 1 0 0.107515 -0.955495 -1.174720 4 6 0 -0.505571 0.147218 0.571913 5 1 0 -0.107830 0.955922 1.175693 6 1 0 -0.591987 -0.727195 1.208827 7 6 0 -1.862143 0.521809 0.018529 8 1 0 -1.958979 1.531463 -0.341927 9 6 0 1.861722 -0.521445 -0.017444 10 1 0 1.957503 -1.530204 0.345817 11 6 0 2.884721 0.301634 0.062299 12 6 0 -2.884028 -0.302354 -0.064289 13 1 0 -2.827121 -1.313520 0.297317 14 1 0 -3.824291 -0.001613 -0.485737 15 1 0 3.824918 0.000865 0.483878 16 1 0 2.828837 1.311841 -0.302118 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4890526 1.4142424 1.3895143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8179397559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994989 -0.099919 0.001948 0.002977 Ang= -11.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722578. 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(RHF) = -231.691753342 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 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 -0.000370809 -0.000650223 0.000700641 2 1 0.000059444 -0.000062442 -0.000613463 3 1 -0.000160715 -0.000563225 0.000315328 4 6 0.000362578 0.000662379 -0.000704913 5 1 0.000160867 0.000564515 -0.000322001 6 1 -0.000056358 0.000063531 0.000621730 7 6 -0.000350284 -0.002021372 -0.000626587 8 1 0.000328597 0.000036965 0.001106292 9 6 0.000355847 0.002010856 0.000622062 10 1 -0.000330596 -0.000040059 -0.001096606 11 6 -0.000524712 -0.001083362 0.001285841 12 6 0.000530387 0.001082995 -0.001285270 13 1 -0.000239490 -0.000038374 0.000339339 14 1 -0.000034361 -0.000032980 0.000213187 15 1 0.000033607 0.000033246 -0.000212861 16 1 0.000235996 0.000037551 -0.000342721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021372 RMS 0.000680746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090244 RMS 0.000380191 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.54D-03 DEPred=-1.39D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 8.4853D-01 1.5249D+00 Trust test= 1.11D+00 RLast= 5.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05452 0.08923 0.09102 Eigenvalues --- 0.12602 0.12791 0.15598 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16024 0.20604 0.21949 Eigenvalues --- 0.22001 0.22556 0.27236 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37300 0.37368 Eigenvalues --- 0.53930 0.62001 RFO step: Lambda=-8.40897879D-04 EMin= 1.68495003D-03 Quartic linear search produced a step of 0.60779. Iteration 1 RMS(Cart)= 0.10810086 RMS(Int)= 0.00762596 Iteration 2 RMS(Cart)= 0.00829653 RMS(Int)= 0.00004949 Iteration 3 RMS(Cart)= 0.00004792 RMS(Int)= 0.00003126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05078 -0.00041 0.00316 -0.00311 0.00005 2.05083 R2 2.04996 -0.00030 0.00238 -0.00218 0.00020 2.05016 R3 2.93621 0.00055 -0.00172 0.00454 0.00282 2.93903 R4 2.85759 -0.00100 -0.01186 0.00167 -0.01019 2.84740 R5 2.04994 -0.00030 0.00238 -0.00217 0.00021 2.05015 R6 2.05079 -0.00041 0.00316 -0.00312 0.00004 2.05083 R7 2.85770 -0.00101 -0.01186 0.00160 -0.01026 2.84744 R8 2.03416 0.00002 0.00302 -0.00167 0.00136 2.03552 R9 2.48580 0.00109 0.00164 0.00019 0.00183 2.48763 R10 2.03418 0.00002 0.00303 -0.00168 0.00135 2.03553 R11 2.48580 0.00109 0.00164 0.00020 0.00184 2.48763 R12 2.02841 0.00001 0.00063 -0.00024 0.00038 2.02879 R13 2.03217 -0.00033 0.00240 -0.00269 -0.00029 2.03188 R14 2.03218 -0.00033 0.00240 -0.00270 -0.00029 2.03189 R15 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02879 A1 1.87889 0.00003 -0.00621 0.00511 -0.00114 1.87774 A2 1.90813 0.00005 -0.00574 0.00607 0.00032 1.90845 A3 1.92084 0.00009 0.01154 -0.00576 0.00578 1.92662 A4 1.88804 0.00017 -0.00022 0.00047 0.00024 1.88828 A5 1.92616 -0.00026 0.00244 -0.00685 -0.00442 1.92175 A6 1.94042 -0.00007 -0.00217 0.00130 -0.00087 1.93955 A7 1.88801 0.00017 -0.00019 0.00050 0.00030 1.88830 A8 1.90815 0.00005 -0.00574 0.00605 0.00030 1.90844 A9 1.94048 -0.00008 -0.00217 0.00121 -0.00095 1.93953 A10 1.87886 0.00003 -0.00620 0.00514 -0.00111 1.87776 A11 1.92615 -0.00026 0.00244 -0.00684 -0.00441 1.92175 A12 1.92082 0.00010 0.01151 -0.00573 0.00579 1.92661 A13 2.02148 -0.00017 -0.01487 0.00731 -0.00765 2.01383 A14 2.17089 0.00039 0.01190 -0.00390 0.00791 2.17881 A15 2.09059 -0.00022 0.00313 -0.00398 -0.00093 2.08966 A16 2.02139 -0.00017 -0.01488 0.00732 -0.00764 2.01375 A17 2.17097 0.00039 0.01191 -0.00390 0.00793 2.17890 A18 2.09060 -0.00023 0.00312 -0.00399 -0.00095 2.08966 A19 2.12901 -0.00010 0.00612 -0.00428 0.00179 2.13080 A20 2.12567 0.00000 0.00994 -0.00599 0.00390 2.12957 A21 2.02844 0.00010 -0.01610 0.01052 -0.00564 2.02280 A22 2.12568 0.00000 0.00994 -0.00600 0.00389 2.12957 A23 2.12902 -0.00010 0.00612 -0.00428 0.00179 2.13081 A24 2.02843 0.00010 -0.01610 0.01052 -0.00563 2.02280 D1 -1.10019 0.00016 -0.01072 0.00956 -0.00114 -1.10133 D2 -3.14152 0.00000 0.00002 -0.00016 -0.00015 3.14152 D3 1.01739 -0.00010 -0.00917 0.00216 -0.00699 1.01039 D4 -3.14155 0.00000 0.00004 -0.00012 -0.00009 3.14155 D5 1.10031 -0.00016 0.01077 -0.00984 0.00091 1.10122 D6 -1.02397 -0.00026 0.00158 -0.00752 -0.00594 -1.02991 D7 1.02406 0.00026 -0.00150 0.00725 0.00576 1.02982 D8 -1.01726 0.00010 0.00923 -0.00247 0.00675 -1.01051 D9 -3.14154 0.00000 0.00005 -0.00014 -0.00009 3.14155 D10 -2.79988 -0.00055 -0.08473 -0.13514 -0.21988 -3.01976 D11 0.36453 -0.00033 -0.09140 -0.10589 -0.19729 0.16724 D12 -0.72863 -0.00062 -0.08378 -0.13667 -0.22045 -0.94908 D13 2.43577 -0.00039 -0.09045 -0.10742 -0.19785 2.23792 D14 1.36648 -0.00063 -0.08385 -0.13977 -0.22362 1.14286 D15 -1.75230 -0.00040 -0.09052 -0.11052 -0.20103 -1.95333 D16 -1.36970 0.00063 0.08441 0.14155 0.22596 -1.14374 D17 1.74908 0.00041 0.09099 0.11220 0.20319 1.95227 D18 0.72541 0.00062 0.08437 0.13844 0.22281 0.94822 D19 -2.43900 0.00040 0.09096 0.10910 0.20004 -2.23896 D20 2.79661 0.00056 0.08530 0.13698 0.22230 3.01890 D21 -0.36780 0.00033 0.09189 0.10764 0.19953 -0.16827 D22 0.03785 -0.00010 -0.00302 0.00379 0.00076 0.03861 D23 -3.11601 0.00028 -0.00958 0.02853 0.01895 -3.09706 D24 -3.12741 -0.00033 0.00350 -0.02651 -0.02300 3.13278 D25 0.00192 0.00005 -0.00306 -0.00176 -0.00482 -0.00289 D26 3.11608 -0.00028 0.00965 -0.02849 -0.01883 3.09725 D27 -0.03781 0.00010 0.00305 -0.00359 -0.00052 -0.03833 D28 -0.00185 -0.00005 0.00305 0.00171 0.00475 0.00290 D29 3.12744 0.00033 -0.00354 0.02661 0.02306 -3.13268 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.301615 0.001800 NO RMS Displacement 0.113411 0.001200 NO Predicted change in Energy=-8.482394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225777 -0.009571 0.556784 2 1 0 -3.154679 -0.021283 1.117832 3 1 0 -1.513749 0.589954 1.114094 4 6 0 -2.463841 0.674142 -0.819704 5 1 0 -3.175826 0.074615 -1.377050 6 1 0 -1.534918 0.685915 -1.380717 7 6 0 -2.990122 2.075362 -0.646327 8 1 0 -3.969225 2.149371 -0.203461 9 6 0 -1.699558 -1.410798 0.383440 10 1 0 -0.720807 -1.484810 -0.060224 11 6 0 -2.363910 -2.506383 0.685488 12 6 0 -2.325283 3.170945 -0.947315 13 1 0 -1.342735 3.139939 -1.382929 14 1 0 -2.728127 4.149841 -0.768213 15 1 0 -1.961002 -3.485272 0.506492 16 1 0 -3.346127 -2.475387 1.121839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085252 0.000000 3 H 1.084900 1.751078 0.000000 4 C 1.555268 2.171387 2.156232 0.000000 5 H 2.156245 2.496814 3.038728 1.084892 0.000000 6 H 2.171381 3.060474 2.496746 1.085252 1.751080 7 C 2.525598 2.745042 2.735909 1.506801 2.138091 8 H 2.877259 2.668528 3.193289 2.195959 2.512251 9 C 1.506781 2.141835 2.138080 2.525601 2.735899 10 H 2.195896 3.074647 2.512454 2.876813 3.192640 11 C 2.503940 2.643475 3.239411 3.520132 3.402178 12 C 3.519644 3.891407 3.401398 2.503898 3.239653 13 H 3.802849 4.419306 3.573065 2.766632 3.571620 14 H 4.394164 4.597541 4.206018 3.486112 4.144706 15 H 3.486134 3.714542 4.144476 4.394584 4.206699 16 H 2.766717 2.461564 3.571272 3.803624 3.574347 6 7 8 9 10 6 H 0.000000 7 C 2.141848 0.000000 8 H 3.074653 1.077149 0.000000 9 C 2.745098 3.857368 4.262704 0.000000 10 H 2.668056 4.262409 4.876475 1.077158 0.000000 11 C 3.891940 4.812303 5.004330 1.316398 2.073520 12 C 2.643461 1.316399 2.073519 4.811944 5.003731 13 H 2.461539 2.095182 3.044802 4.894547 4.850221 14 H 3.714524 2.094507 2.420981 5.771045 6.023277 15 H 4.598033 5.771372 6.023803 2.094502 2.420971 16 H 4.420079 4.895148 4.851089 2.095179 3.044802 11 12 13 14 15 11 C 0.000000 12 C 5.907587 0.000000 13 H 6.099352 1.075230 0.000000 14 H 6.822845 1.073592 1.821287 0.000000 15 H 1.073591 6.822864 6.917050 7.778708 0.000000 16 H 1.075227 6.099556 6.466787 6.917215 1.821289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535851 0.133517 -0.547233 2 1 0 0.633003 1.203290 -0.701889 3 1 0 0.185687 -0.301683 -1.477284 4 6 0 -0.535979 -0.133539 0.547627 5 1 0 -0.185820 0.301609 1.477694 6 1 0 -0.633177 -1.203316 0.702225 7 6 0 -1.864860 0.464250 0.163996 8 1 0 -1.887959 1.539590 0.106005 9 6 0 1.864743 -0.464202 -0.163607 10 1 0 1.887584 -1.539509 -0.104783 11 6 0 2.941641 0.229211 0.140322 12 6 0 -2.941407 -0.229222 -0.141043 13 1 0 -2.956901 -1.303689 -0.103633 14 1 0 -3.855827 0.242537 -0.447440 15 1 0 3.856090 -0.242568 0.446600 16 1 0 2.957387 1.303645 0.102143 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5905517 1.3741049 1.3585104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3135774793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980240 -0.197776 0.002109 0.003233 Ang= -22.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722318. 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(RHF) = -231.692434524 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0018 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 -0.000219472 0.001729409 0.000413147 2 1 0.000253123 -0.000628092 -0.000361213 3 1 0.000299957 0.000215236 0.000235177 4 6 0.000206842 -0.001722004 -0.000414841 5 1 -0.000300794 -0.000219489 -0.000238379 6 1 -0.000253233 0.000628428 0.000362754 7 6 0.000920191 0.001292643 0.001739275 8 1 -0.000033196 0.000237246 -0.000541440 9 6 -0.000898161 -0.001297333 -0.001734027 10 1 0.000031836 -0.000241584 0.000545923 11 6 -0.000609261 -0.000582928 0.000055775 12 6 0.000602583 0.000588406 -0.000064905 13 1 -0.000353301 -0.000702635 0.000103517 14 1 -0.000836571 -0.000374426 -0.000412203 15 1 0.000835786 0.000374946 0.000409328 16 1 0.000353670 0.000702177 -0.000097887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739275 RMS 0.000713051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966046 RMS 0.000421723 Search for a local minimum. Step number 4 out of a maximum of 78 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 3 4 DE= -6.81D-04 DEPred=-8.48D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2032D+00 Trust test= 8.03D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01538 Eigenvalues --- 0.02681 0.02681 0.02693 0.02980 0.04107 Eigenvalues --- 0.04175 0.05383 0.05450 0.08916 0.09078 Eigenvalues --- 0.12599 0.12828 0.15796 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16032 0.20588 0.21945 Eigenvalues --- 0.22003 0.22572 0.27520 0.28519 0.29022 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37284 0.37395 Eigenvalues --- 0.53930 0.62256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.50745909D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97407 0.02593 Iteration 1 RMS(Cart)= 0.03502543 RMS(Int)= 0.00047046 Iteration 2 RMS(Cart)= 0.00077237 RMS(Int)= 0.00008458 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05083 -0.00040 0.00000 -0.00107 -0.00107 2.04976 R2 2.05016 0.00044 -0.00001 0.00121 0.00120 2.05136 R3 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93788 R4 2.84740 0.00097 0.00026 0.00196 0.00222 2.84962 R5 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R6 2.05083 -0.00040 0.00000 -0.00107 -0.00107 2.04976 R7 2.84744 0.00096 0.00027 0.00192 0.00218 2.84962 R8 2.03552 -0.00018 -0.00004 -0.00037 -0.00040 2.03511 R9 2.48763 -0.00062 -0.00005 -0.00153 -0.00157 2.48606 R10 2.03553 -0.00018 -0.00004 -0.00038 -0.00041 2.03512 R11 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R12 2.02879 -0.00010 -0.00001 -0.00018 -0.00019 2.02860 R13 2.03188 -0.00034 0.00001 -0.00108 -0.00107 2.03081 R14 2.03189 -0.00034 0.00001 -0.00108 -0.00108 2.03081 R15 2.02879 -0.00010 -0.00001 -0.00018 -0.00019 2.02860 A1 1.87774 0.00017 0.00003 0.00231 0.00234 1.88008 A2 1.90845 0.00011 -0.00001 0.00046 0.00045 1.90890 A3 1.92662 -0.00054 -0.00015 -0.00620 -0.00635 1.92026 A4 1.88828 -0.00007 -0.00001 0.00165 0.00164 1.88991 A5 1.92175 0.00004 0.00011 0.00086 0.00097 1.92271 A6 1.93955 0.00029 0.00002 0.00113 0.00115 1.94070 A7 1.88830 -0.00007 -0.00001 0.00164 0.00163 1.88993 A8 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90889 A9 1.93953 0.00029 0.00002 0.00110 0.00112 1.94065 A10 1.87776 0.00017 0.00003 0.00231 0.00234 1.88010 A11 1.92175 0.00004 0.00011 0.00089 0.00100 1.92274 A12 1.92661 -0.00054 -0.00015 -0.00620 -0.00635 1.92025 A13 2.01383 0.00031 0.00020 0.00161 0.00153 2.01536 A14 2.17881 -0.00005 -0.00021 0.00129 0.00081 2.17962 A15 2.08966 -0.00023 0.00002 -0.00120 -0.00145 2.08821 A16 2.01375 0.00033 0.00020 0.00167 0.00159 2.01534 A17 2.17890 -0.00007 -0.00021 0.00123 0.00075 2.17965 A18 2.08966 -0.00023 0.00002 -0.00121 -0.00146 2.08820 A19 2.13080 -0.00046 -0.00005 -0.00264 -0.00275 2.12806 A20 2.12957 -0.00049 -0.00010 -0.00284 -0.00300 2.12657 A21 2.02280 0.00095 0.00015 0.00558 0.00567 2.02848 A22 2.12957 -0.00049 -0.00010 -0.00285 -0.00300 2.12656 A23 2.13081 -0.00046 -0.00005 -0.00264 -0.00274 2.12807 A24 2.02280 0.00095 0.00015 0.00558 0.00568 2.02847 D1 -1.10133 0.00023 0.00003 0.00393 0.00396 -1.09738 D2 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D3 1.01039 0.00041 0.00018 0.00676 0.00695 1.01734 D4 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D5 1.10122 -0.00023 -0.00002 -0.00393 -0.00396 1.09726 D6 -1.02991 0.00018 0.00015 0.00283 0.00299 -1.02692 D7 1.02982 -0.00018 -0.00015 -0.00282 -0.00297 1.02685 D8 -1.01051 -0.00041 -0.00018 -0.00675 -0.00693 -1.01744 D9 3.14155 0.00000 0.00000 0.00001 0.00002 3.14157 D10 -3.01976 0.00029 0.00570 -0.03673 -0.03101 -3.05077 D11 0.16724 -0.00034 0.00512 -0.08030 -0.07519 0.09205 D12 -0.94908 0.00020 0.00572 -0.03719 -0.03146 -0.98054 D13 2.23792 -0.00044 0.00513 -0.08076 -0.07564 2.16228 D14 1.14286 0.00032 0.00580 -0.03384 -0.02803 1.11483 D15 -1.95333 -0.00031 0.00521 -0.07741 -0.07221 -2.02554 D16 -1.14374 -0.00032 -0.00586 0.03490 0.02903 -1.11471 D17 1.95227 0.00032 -0.00527 0.07866 0.07341 2.02568 D18 0.94822 -0.00020 -0.00578 0.03825 0.03245 0.98067 D19 -2.23896 0.00044 -0.00519 0.08201 0.07683 -2.16212 D20 3.01890 -0.00029 -0.00576 0.03781 0.03203 3.05093 D21 -0.16827 0.00035 -0.00517 0.08157 0.07640 -0.09186 D22 0.03861 -0.00030 -0.00002 -0.02294 -0.02294 0.01567 D23 -3.09706 -0.00096 -0.00049 -0.04294 -0.04341 -3.14047 D24 3.13278 0.00038 0.00060 0.02266 0.02323 -3.12718 D25 -0.00289 -0.00028 0.00012 0.00266 0.00277 -0.00013 D26 3.09725 0.00095 0.00049 0.04277 0.04324 3.14049 D27 -0.03833 0.00029 0.00001 0.02269 0.02268 -0.01565 D28 0.00290 0.00028 -0.00012 -0.00263 -0.00274 0.00016 D29 -3.13268 -0.00039 -0.00060 -0.02272 -0.02329 3.12721 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.074715 0.001800 NO RMS Displacement 0.034851 0.001200 NO Predicted change in Energy=-1.366622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240732 -0.025038 0.551203 2 1 0 -3.181162 -0.050204 1.091115 3 1 0 -1.538450 0.558922 1.137868 4 6 0 -2.448692 0.689618 -0.813707 5 1 0 -3.150935 0.105648 -1.400406 6 1 0 -1.508244 0.714844 -1.353581 7 6 0 -2.971279 2.090969 -0.621225 8 1 0 -3.946629 2.163712 -0.170458 9 6 0 -1.718181 -1.426412 0.358787 10 1 0 -0.742778 -1.499178 -0.091871 11 6 0 -2.362514 -2.522631 0.696199 12 6 0 -2.327006 3.187195 -0.958737 13 1 0 -1.358069 3.155387 -1.422466 14 1 0 -2.744490 4.163153 -0.798745 15 1 0 -1.945008 -3.498587 0.536261 16 1 0 -3.331517 -2.490820 1.159790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084687 0.000000 3 H 1.085535 1.752633 0.000000 4 C 1.554657 2.170759 2.157374 0.000000 5 H 2.157388 2.496574 3.041118 1.085533 0.000000 6 H 2.170752 3.059492 2.496505 1.084686 1.752640 7 C 2.527008 2.749687 2.737621 1.507956 2.140304 8 H 2.867317 2.660626 3.175908 2.197849 2.526169 9 C 1.507956 2.137888 2.140285 2.527048 2.737654 10 H 2.197840 3.073223 2.526090 2.867406 3.175996 11 C 2.504760 2.634206 3.220268 3.550463 3.453289 12 C 3.550465 3.925841 3.453316 2.504742 3.220228 13 H 3.845720 4.462910 3.650955 2.764066 3.537763 14 H 4.429117 4.638386 4.265616 3.486139 4.121958 15 H 3.486147 3.705036 4.121966 4.429128 4.265612 16 H 2.764104 2.446208 3.537866 3.845680 3.650871 6 7 8 9 10 6 H 0.000000 7 C 2.137881 0.000000 8 H 3.073227 1.076936 0.000000 9 C 2.749774 3.860394 4.258529 0.000000 10 H 2.660779 4.258590 4.866991 1.076940 0.000000 11 C 3.925891 4.836476 5.022183 1.315564 2.071727 12 C 2.634159 1.315566 2.071734 4.836518 5.022284 13 H 2.446129 2.092228 3.041642 4.929039 4.879963 14 H 3.704994 2.092102 2.416122 5.799691 6.047191 15 H 4.638455 5.799667 6.047113 2.092094 2.416100 16 H 4.462918 4.928953 4.879815 2.092229 3.041640 11 12 13 14 15 11 C 0.000000 12 C 5.944930 0.000000 13 H 6.143088 1.074660 0.000000 14 H 6.861521 1.073491 1.823947 0.000000 15 H 1.073490 6.861532 6.961069 7.818163 0.000000 16 H 1.074661 6.143050 6.514767 6.961021 1.823949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547322 0.190183 -0.518172 2 1 0 0.652590 1.269262 -0.550619 3 1 0 0.217394 -0.139238 -1.498486 4 6 0 -0.547332 -0.190223 0.518159 5 1 0 -0.217402 0.139147 1.498487 6 1 0 -0.652645 -1.269298 0.550546 7 6 0 -1.869586 0.447464 0.173298 8 1 0 -1.886378 1.523863 0.202875 9 6 0 1.869614 -0.447444 -0.173345 10 1 0 1.886464 -1.523843 -0.203031 11 6 0 2.961089 0.211746 0.150475 12 6 0 -2.961101 -0.211717 -0.150413 13 1 0 -2.987622 -1.285689 -0.178261 14 1 0 -3.878739 0.291766 -0.388801 15 1 0 3.878743 -0.291733 0.388808 16 1 0 2.987562 1.285715 0.178469 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0430688 1.3612742 1.3434163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0732362517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 -0.042788 0.000647 0.000694 Ang= -4.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692495818 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0018 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 -0.000540890 0.000395133 -0.001640969 2 1 -0.000032614 -0.000035896 0.000024303 3 1 0.000228813 -0.000329193 0.000008518 4 6 0.000541649 -0.000397422 0.001647770 5 1 -0.000230165 0.000329477 -0.000008103 6 1 0.000032018 0.000034683 -0.000026597 7 6 -0.001433510 -0.000213078 -0.001448137 8 1 0.000211995 0.000011001 0.000553696 9 6 0.001438940 0.000217034 0.001438759 10 1 -0.000213065 -0.000011168 -0.000551877 11 6 -0.000325093 -0.000753962 0.000786306 12 6 0.000322156 0.000754135 -0.000783868 13 1 0.000199923 -0.000072689 0.000357071 14 1 0.000079173 -0.000124849 0.000429899 15 1 -0.000080052 0.000124003 -0.000430813 16 1 -0.000199276 0.000072793 -0.000355959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647770 RMS 0.000630162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900200 RMS 0.000317056 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -6.13D-05 DEPred=-1.37D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.14D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00200 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03652 0.04107 Eigenvalues --- 0.04374 0.05378 0.05435 0.08930 0.09081 Eigenvalues --- 0.12603 0.12960 0.15093 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20642 0.21952 Eigenvalues --- 0.22000 0.22770 0.27100 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37280 0.37345 Eigenvalues --- 0.53930 0.62813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.97480719D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64447 0.34088 0.01465 Iteration 1 RMS(Cart)= 0.01228883 RMS(Int)= 0.00007536 Iteration 2 RMS(Cart)= 0.00010671 RMS(Int)= 0.00001751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R2 2.05136 -0.00002 -0.00043 0.00040 -0.00003 2.05134 R3 2.93788 -0.00045 0.00037 -0.00212 -0.00175 2.93612 R4 2.84962 0.00043 -0.00064 0.00256 0.00192 2.85154 R5 2.05136 -0.00002 -0.00043 0.00041 -0.00003 2.05133 R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R7 2.84962 0.00043 -0.00063 0.00255 0.00193 2.85155 R8 2.03511 0.00004 0.00012 -0.00014 -0.00001 2.03510 R9 2.48606 0.00076 0.00053 0.00077 0.00130 2.48736 R10 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03511 R11 2.48605 0.00076 0.00053 0.00077 0.00130 2.48736 R12 2.02860 -0.00008 0.00006 -0.00027 -0.00021 2.02839 R13 2.03081 0.00003 0.00038 -0.00032 0.00006 2.03087 R14 2.03081 0.00003 0.00039 -0.00033 0.00006 2.03087 R15 2.02860 -0.00008 0.00006 -0.00027 -0.00021 2.02840 A1 1.88008 0.00017 -0.00081 0.00112 0.00031 1.88039 A2 1.90890 -0.00028 -0.00016 -0.00033 -0.00050 1.90840 A3 1.92026 -0.00022 0.00217 -0.00296 -0.00079 1.91947 A4 1.88991 -0.00002 -0.00059 0.00131 0.00073 1.89064 A5 1.92271 -0.00057 -0.00028 -0.00206 -0.00234 1.92037 A6 1.94070 0.00089 -0.00040 0.00294 0.00255 1.94324 A7 1.88993 -0.00002 -0.00058 0.00130 0.00071 1.89065 A8 1.90889 -0.00028 -0.00016 -0.00033 -0.00049 1.90840 A9 1.94065 0.00090 -0.00039 0.00296 0.00258 1.94323 A10 1.88010 0.00017 -0.00082 0.00111 0.00030 1.88039 A11 1.92274 -0.00057 -0.00029 -0.00207 -0.00236 1.92039 A12 1.92025 -0.00022 0.00217 -0.00296 -0.00079 1.91947 A13 2.01536 0.00006 -0.00043 0.00102 0.00064 2.01600 A14 2.17962 -0.00015 -0.00040 -0.00073 -0.00107 2.17855 A15 2.08821 0.00008 0.00053 -0.00029 0.00030 2.08851 A16 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A17 2.17965 -0.00015 -0.00038 -0.00077 -0.00110 2.17855 A18 2.08820 0.00009 0.00053 -0.00028 0.00031 2.08850 A19 2.12806 -0.00015 0.00095 -0.00185 -0.00090 2.12715 A20 2.12657 0.00000 0.00101 -0.00127 -0.00027 2.12630 A21 2.02848 0.00016 -0.00193 0.00319 0.00126 2.02973 A22 2.12656 0.00000 0.00101 -0.00127 -0.00026 2.12630 A23 2.12807 -0.00015 0.00095 -0.00186 -0.00091 2.12716 A24 2.02847 0.00016 -0.00194 0.00320 0.00126 2.02973 D1 -1.09738 0.00004 -0.00139 0.00195 0.00056 -1.09682 D2 3.14152 0.00000 0.00000 0.00007 0.00008 -3.14159 D3 1.01734 -0.00013 -0.00237 0.00208 -0.00029 1.01705 D4 3.14155 0.00000 0.00000 0.00005 0.00006 -3.14158 D5 1.09726 -0.00004 0.00139 -0.00183 -0.00043 1.09683 D6 -1.02692 -0.00016 -0.00098 0.00018 -0.00080 -1.02772 D7 1.02685 0.00016 0.00097 -0.00007 0.00090 1.02775 D8 -1.01744 0.00013 0.00237 -0.00195 0.00041 -1.01703 D9 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D10 -3.05077 -0.00007 0.01424 -0.00381 0.01043 -3.04034 D11 0.09205 0.00039 0.02962 -0.00274 0.02689 0.11894 D12 -0.98054 -0.00035 0.01441 -0.00552 0.00889 -0.97165 D13 2.16228 0.00011 0.02979 -0.00445 0.02535 2.18762 D14 1.11483 -0.00017 0.01324 -0.00333 0.00990 1.12473 D15 -2.02554 0.00029 0.02862 -0.00226 0.02636 -1.99918 D16 -1.11471 0.00017 -0.01363 0.00350 -0.01013 -1.12483 D17 2.02568 -0.00029 -0.02907 0.00250 -0.02658 1.99910 D18 0.98067 0.00035 -0.01480 0.00568 -0.00912 0.97155 D19 -2.16212 -0.00011 -0.03025 0.00468 -0.02557 -2.18770 D20 3.05093 0.00007 -0.01464 0.00395 -0.01069 3.04025 D21 -0.09186 -0.00039 -0.03009 0.00295 -0.02714 -0.11901 D22 0.01567 -0.00011 0.00815 -0.00688 0.00126 0.01692 D23 -3.14047 0.00060 0.01516 -0.00106 0.01408 -3.12639 D24 -3.12718 -0.00059 -0.00792 -0.00792 -0.01584 3.14017 D25 -0.00013 0.00012 -0.00091 -0.00210 -0.00301 -0.00313 D26 3.14049 -0.00060 -0.01510 0.00097 -0.01412 3.12637 D27 -0.01565 0.00011 -0.00806 0.00673 -0.00132 -0.01697 D28 0.00016 -0.00012 0.00090 0.00208 0.00298 0.00314 D29 3.12721 0.00059 0.00794 0.00785 0.01578 -3.14019 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.033151 0.001800 NO RMS Displacement 0.012308 0.001200 NO Predicted change in Energy=-3.936450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234272 -0.020286 0.552109 2 1 0 -3.170182 -0.043522 1.099842 3 1 0 -1.527756 0.567911 1.129356 4 6 0 -2.455229 0.684854 -0.814649 5 1 0 -3.161751 0.096665 -1.391894 6 1 0 -1.519320 0.708087 -1.362383 7 6 0 -2.979645 2.087713 -0.630310 8 1 0 -3.955832 2.162704 -0.181743 9 6 0 -1.709830 -1.423134 0.367791 10 1 0 -0.733676 -1.498113 -0.080855 11 6 0 -2.362513 -2.518517 0.694384 12 6 0 -2.326906 3.183087 -0.956825 13 1 0 -1.350690 3.148828 -1.404923 14 1 0 -2.740390 4.159803 -0.791895 15 1 0 -1.949009 -3.495223 0.529447 16 1 0 -3.338685 -2.484276 1.142578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.085520 1.752793 0.000000 4 C 1.553729 2.169554 2.157090 0.000000 5 H 2.157092 2.495692 3.041170 1.085519 0.000000 6 H 2.169554 3.058238 2.495693 1.084656 1.752794 7 C 2.529300 2.751708 2.741205 1.508975 2.139496 8 H 2.875371 2.669671 3.187146 2.199186 2.522607 9 C 1.508971 2.138190 2.139484 2.529308 2.741233 10 H 2.199182 3.073507 2.522623 2.875333 3.187113 11 C 2.505562 2.634829 3.226771 3.542225 3.439552 12 C 3.542184 3.918164 3.439468 2.505564 3.226802 13 H 3.828051 4.446966 3.621471 2.763982 3.549057 14 H 4.419915 4.629399 4.250103 3.486704 4.128757 15 H 3.486700 3.705517 4.128729 4.419943 4.250172 16 H 2.763987 2.446936 3.549011 3.828134 3.621617 6 7 8 9 10 6 H 0.000000 7 C 2.138188 0.000000 8 H 3.073502 1.076930 0.000000 9 C 2.751708 3.864542 4.266702 0.000000 10 H 2.669619 4.266664 4.877914 1.076931 0.000000 11 C 3.918193 4.832496 5.021961 1.316253 2.072518 12 C 2.634824 1.316254 2.072519 4.832459 5.021886 13 H 2.446929 2.092722 3.042265 4.916740 4.871131 14 H 3.705511 2.092107 2.416193 5.794490 6.045204 15 H 4.629414 5.794517 6.045269 2.092103 2.416186 16 H 4.447032 4.916820 4.871254 2.092723 3.042266 11 12 13 14 15 11 C 0.000000 12 C 5.935996 0.000000 13 H 6.127779 1.074692 0.000000 14 H 6.852136 1.073381 1.824593 0.000000 15 H 1.073380 6.852127 6.945732 7.808435 0.000000 16 H 1.074692 6.127821 6.494131 6.945785 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543856 0.167124 -0.528941 2 1 0 0.648772 1.243754 -0.608572 3 1 0 0.208766 -0.204660 -1.492188 4 6 0 -0.543866 -0.167107 0.528993 5 1 0 -0.208785 0.204684 1.492239 6 1 0 -0.648780 -1.243736 0.608627 7 6 0 -1.870456 0.454842 0.167961 8 1 0 -1.891310 1.531548 0.161040 9 6 0 1.870443 -0.454840 -0.167941 10 1 0 1.891259 -1.531547 -0.160942 11 6 0 2.956266 0.219727 0.145858 12 6 0 -2.956244 -0.219744 -0.145925 13 1 0 -2.974081 -1.294273 -0.151559 14 1 0 -3.873174 0.272428 -0.408892 15 1 0 3.873187 -0.272465 0.408819 16 1 0 2.974152 1.294256 0.151397 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889168 1.3637082 1.3466048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0732952184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.017360 -0.000144 -0.000351 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692534159 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 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 -0.000254680 0.000118643 -0.000424648 2 1 -0.000016463 -0.000032547 0.000119658 3 1 0.000025462 -0.000075293 0.000010612 4 6 0.000256370 -0.000116866 0.000428048 5 1 -0.000026150 0.000076255 -0.000010913 6 1 0.000016880 0.000032007 -0.000119759 7 6 -0.000034050 0.000037787 -0.000125541 8 1 -0.000018020 -0.000016779 -0.000023220 9 6 0.000033394 -0.000038591 0.000120206 10 1 0.000017333 0.000016974 0.000023949 11 6 -0.000077233 0.000120359 -0.000133050 12 6 0.000077860 -0.000121493 0.000136036 13 1 -0.000065463 -0.000023564 -0.000085908 14 1 -0.000022432 -0.000019640 0.000020215 15 1 0.000022255 0.000019194 -0.000019753 16 1 0.000064935 0.000023552 0.000084068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428048 RMS 0.000121451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288035 RMS 0.000065296 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -3.83D-05 DEPred=-3.94D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.4000D+00 2.2678D-01 Trust test= 9.74D-01 RLast= 7.56D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02806 0.03943 0.04093 Eigenvalues --- 0.04279 0.05373 0.05427 0.08593 0.08955 Eigenvalues --- 0.12619 0.13000 0.14824 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16033 0.20521 0.21956 Eigenvalues --- 0.22000 0.22696 0.27381 0.28519 0.29308 Eigenvalues --- 0.37095 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.55288071D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89582 0.06120 0.04871 -0.00574 Iteration 1 RMS(Cart)= 0.00122422 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04970 0.00008 0.00005 0.00011 0.00016 2.04987 R2 2.05134 -0.00002 -0.00005 0.00001 -0.00004 2.05130 R3 2.93612 -0.00029 0.00025 -0.00131 -0.00106 2.93506 R4 2.85154 -0.00012 -0.00035 0.00008 -0.00028 2.85126 R5 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R6 2.04970 0.00008 0.00005 0.00011 0.00016 2.04987 R7 2.85155 -0.00012 -0.00035 0.00007 -0.00028 2.85127 R8 2.03510 0.00001 0.00003 -0.00001 0.00002 2.03512 R9 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R10 2.03511 0.00000 0.00003 -0.00001 0.00001 2.03512 R11 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R12 2.02839 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R13 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R14 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R15 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 A1 1.88039 -0.00002 -0.00014 -0.00001 -0.00015 1.88024 A2 1.90840 0.00009 0.00003 0.00103 0.00106 1.90946 A3 1.91947 -0.00002 0.00039 -0.00039 0.00000 1.91947 A4 1.89064 0.00003 -0.00014 0.00023 0.00008 1.89073 A5 1.92037 -0.00006 0.00018 -0.00123 -0.00105 1.91932 A6 1.94324 -0.00002 -0.00032 0.00037 0.00005 1.94330 A7 1.89065 0.00003 -0.00014 0.00022 0.00008 1.89073 A8 1.90840 0.00009 0.00003 0.00103 0.00106 1.90947 A9 1.94323 -0.00002 -0.00032 0.00039 0.00006 1.94329 A10 1.88039 -0.00002 -0.00014 -0.00001 -0.00015 1.88025 A11 1.92039 -0.00006 0.00018 -0.00125 -0.00107 1.91932 A12 1.91947 -0.00002 0.00039 -0.00038 0.00001 1.91948 A13 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A14 2.17855 -0.00007 0.00012 -0.00047 -0.00034 2.17820 A15 2.08851 0.00005 0.00003 0.00022 0.00026 2.08877 A16 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A17 2.17855 -0.00007 0.00013 -0.00048 -0.00034 2.17821 A18 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A19 2.12715 -0.00003 0.00022 -0.00048 -0.00025 2.12690 A20 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A21 2.02973 0.00004 -0.00041 0.00071 0.00031 2.03004 A22 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A23 2.12716 -0.00003 0.00022 -0.00048 -0.00026 2.12690 A24 2.02973 0.00004 -0.00041 0.00071 0.00031 2.03004 D1 -1.09682 0.00004 -0.00024 0.00068 0.00045 -1.09637 D2 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D3 1.01705 -0.00002 -0.00031 -0.00048 -0.00079 1.01627 D4 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D5 1.09683 -0.00004 0.00022 -0.00069 -0.00047 1.09636 D6 -1.02772 -0.00006 -0.00008 -0.00117 -0.00125 -1.02896 D7 1.02775 0.00006 0.00007 0.00113 0.00120 1.02895 D8 -1.01703 0.00002 0.00029 0.00045 0.00074 -1.01628 D9 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D10 -3.04034 0.00004 -0.00102 0.00000 -0.00102 -3.04136 D11 0.11894 0.00006 -0.00070 0.00065 -0.00005 0.11889 D12 -0.97165 -0.00003 -0.00084 -0.00100 -0.00184 -0.97349 D13 2.18762 -0.00002 -0.00053 -0.00035 -0.00087 2.18675 D14 1.12473 -0.00005 -0.00111 -0.00129 -0.00240 1.12233 D15 -1.99918 -0.00003 -0.00080 -0.00063 -0.00143 -2.00061 D16 -1.12483 0.00005 0.00110 0.00141 0.00252 -1.12232 D17 1.99910 0.00003 0.00078 0.00071 0.00149 2.00059 D18 0.97155 0.00003 0.00083 0.00112 0.00195 0.97350 D19 -2.18770 0.00002 0.00051 0.00042 0.00093 -2.18677 D20 3.04025 -0.00004 0.00101 0.00011 0.00112 3.04137 D21 -0.11901 -0.00006 0.00069 -0.00059 0.00010 -0.11890 D22 0.01692 0.00010 0.00086 0.00238 0.00324 0.02016 D23 -3.12639 0.00001 0.00051 0.00020 0.00071 -3.12568 D24 3.14017 0.00008 0.00052 0.00165 0.00217 -3.14084 D25 -0.00313 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D26 3.12637 -0.00001 -0.00050 -0.00018 -0.00067 3.12570 D27 -0.01697 -0.00010 -0.00084 -0.00232 -0.00316 -0.02012 D28 0.00314 0.00000 -0.00017 0.00050 0.00034 0.00348 D29 -3.14019 -0.00008 -0.00051 -0.00164 -0.00215 3.14084 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004411 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.310016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235248 -0.020504 0.551854 2 1 0 -3.171382 -0.044176 1.099358 3 1 0 -1.528867 0.566845 1.130088 4 6 0 -2.454205 0.685078 -0.814359 5 1 0 -3.160582 0.097727 -1.392596 6 1 0 -1.518071 0.708757 -1.361863 7 6 0 -2.979292 2.087543 -0.630171 8 1 0 -3.955193 2.162177 -0.180900 9 6 0 -1.710174 -1.422975 0.367667 10 1 0 -0.734270 -1.497616 -0.081596 11 6 0 -2.362749 -2.518342 0.694217 12 6 0 -2.326717 3.182916 -0.956703 13 1 0 -1.351668 3.148637 -1.407257 14 1 0 -2.740361 4.159471 -0.791322 15 1 0 -1.949104 -3.494900 0.528851 16 1 0 -3.337802 -2.484057 1.144762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085499 1.752753 0.000000 4 C 1.553166 2.169900 2.156643 0.000000 5 H 2.156643 2.496015 3.040807 1.085499 0.000000 6 H 2.169902 3.059077 2.496012 1.084743 1.752753 7 C 2.528765 2.751799 2.741309 1.508825 2.138581 8 H 2.873888 2.668597 3.186037 2.199103 2.522214 9 C 1.508824 2.138127 2.138584 2.528765 2.741303 10 H 2.199102 3.073541 2.522213 2.873895 3.186037 11 C 2.505138 2.634299 3.225480 3.542043 3.440225 12 C 3.542035 3.918541 3.440217 2.505137 3.225481 13 H 3.829136 4.448430 3.624248 2.763375 3.546891 14 H 4.419441 4.629373 4.250471 3.486234 4.127454 15 H 3.486235 3.704988 4.127451 4.419452 4.250483 16 H 2.763378 2.445972 3.546895 3.829140 3.624252 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 H 3.073543 1.076938 0.000000 9 C 2.751809 3.863946 4.265483 0.000000 10 H 2.668615 4.265493 4.876298 1.076939 0.000000 11 C 3.918560 4.832009 5.020853 1.316176 2.072609 12 C 2.634298 1.316175 2.072609 4.832009 5.020864 13 H 2.445969 2.092592 3.042268 4.917165 4.870957 14 H 3.704988 2.091875 2.416115 5.793810 6.044067 15 H 4.629397 5.793815 6.044059 2.091875 2.416115 16 H 4.448443 4.917158 4.870938 2.092593 3.042268 11 12 13 14 15 11 C 0.000000 12 C 5.935586 0.000000 13 H 6.128061 1.074661 0.000000 14 H 6.851468 1.073365 1.824728 0.000000 15 H 1.073365 6.851473 6.945648 7.807582 0.000000 16 H 1.074661 6.128052 6.494980 6.945633 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543917 0.169418 -0.527758 2 1 0 0.649293 1.246355 -0.603728 3 1 0 0.209845 -0.198928 -1.492654 4 6 0 -0.543920 -0.169429 0.527761 5 1 0 -0.209846 0.198912 1.492658 6 1 0 -0.649303 -1.246365 0.603728 7 6 0 -1.870167 0.454292 0.169161 8 1 0 -1.890319 1.531034 0.164867 9 6 0 1.870167 -0.454291 -0.169152 10 1 0 1.890331 -1.531032 -0.164865 11 6 0 2.956062 0.219080 0.146640 12 6 0 -2.956060 -0.219071 -0.146649 13 1 0 -2.974819 -1.293550 -0.152918 14 1 0 -3.872665 0.274329 -0.408382 15 1 0 3.872673 -0.274314 0.408361 16 1 0 2.974811 1.293559 0.152918 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982881 1.3639941 1.3467966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0952174617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\hexadiene_guess_hfopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001609 0.000018 0.000032 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535164 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 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 0.000041890 0.000068685 -0.000113705 2 1 0.000002728 0.000004272 0.000004488 3 1 -0.000001879 0.000035110 0.000039185 4 6 -0.000043189 -0.000068119 0.000112650 5 1 0.000001876 -0.000035895 -0.000039388 6 1 -0.000002742 -0.000004286 -0.000004379 7 6 0.000077429 0.000060153 0.000048556 8 1 0.000004469 -0.000007237 -0.000004591 9 6 -0.000075444 -0.000060673 -0.000045792 10 1 -0.000004809 0.000007172 0.000004095 11 6 0.000063997 0.000022220 0.000059167 12 6 -0.000064471 -0.000021524 -0.000060823 13 1 0.000008870 0.000001728 0.000037975 14 1 0.000008905 0.000014016 0.000004201 15 1 -0.000009017 -0.000013922 -0.000004379 16 1 -0.000008611 -0.000001700 -0.000037259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113705 RMS 0.000042797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109392 RMS 0.000021594 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -1.01D-06 DEPred=-1.31D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-03 DXNew= 2.4000D+00 2.5041D-02 Trust test= 7.67D-01 RLast= 8.35D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01871 Eigenvalues --- 0.02681 0.02681 0.02972 0.04091 0.04135 Eigenvalues --- 0.04667 0.05371 0.05527 0.08345 0.08959 Eigenvalues --- 0.12620 0.12988 0.14810 0.15920 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22559 0.26862 0.28517 0.28520 Eigenvalues --- 0.37026 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37696 Eigenvalues --- 0.53930 0.62912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.87521900D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85151 0.16548 -0.00654 -0.00880 -0.00165 Iteration 1 RMS(Cart)= 0.00023722 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R2 2.05130 0.00004 0.00002 0.00007 0.00009 2.05139 R3 2.93506 -0.00011 0.00012 -0.00054 -0.00042 2.93463 R4 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R5 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R7 2.85127 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R9 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R10 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R11 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R12 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R13 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 1.88024 -0.00001 0.00005 -0.00023 -0.00019 1.88006 A2 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A3 1.91947 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A4 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A5 1.91932 0.00002 0.00012 0.00001 0.00013 1.91946 A6 1.94330 -0.00001 0.00005 -0.00003 0.00002 1.94331 A7 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A8 1.90947 0.00000 -0.00016 0.00017 0.00001 1.90948 A9 1.94329 -0.00001 0.00004 -0.00003 0.00002 1.94331 A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A11 1.91932 0.00002 0.00012 0.00002 0.00014 1.91946 A12 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A13 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A14 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A15 2.08877 -0.00001 -0.00005 0.00005 0.00000 2.08876 A16 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A17 2.17821 0.00003 0.00005 0.00006 0.00012 2.17832 A18 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A19 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A20 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A21 2.03004 -0.00001 0.00003 -0.00004 -0.00001 2.03003 A22 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A23 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A24 2.03004 -0.00001 0.00003 -0.00004 -0.00001 2.03003 D1 -1.09637 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D2 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D3 1.01627 0.00001 0.00017 -0.00005 0.00013 1.01639 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09636 0.00001 0.00002 0.00013 0.00015 1.09651 D6 -1.02896 0.00002 0.00019 0.00008 0.00027 -1.02869 D7 1.02895 -0.00002 -0.00018 -0.00007 -0.00025 1.02869 D8 -1.01628 -0.00001 -0.00016 0.00005 -0.00011 -1.01639 D9 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D10 -3.04136 0.00000 -0.00036 0.00022 -0.00014 -3.04150 D11 0.11889 -0.00001 -0.00065 -0.00006 -0.00071 0.11818 D12 -0.97349 0.00000 -0.00027 -0.00009 -0.00035 -0.97384 D13 2.18675 -0.00001 -0.00056 -0.00037 -0.00092 2.18583 D14 1.12233 0.00001 -0.00014 0.00004 -0.00009 1.12224 D15 -2.00061 0.00000 -0.00043 -0.00024 -0.00066 -2.00127 D16 -1.12232 -0.00001 0.00013 -0.00006 0.00007 -1.12225 D17 2.00059 0.00000 0.00043 0.00026 0.00068 2.00128 D18 0.97350 0.00000 0.00026 0.00007 0.00033 0.97384 D19 -2.18677 0.00001 0.00056 0.00039 0.00095 -2.18582 D20 3.04137 -0.00001 0.00035 -0.00023 0.00012 3.04149 D21 -0.11890 0.00001 0.00065 0.00008 0.00074 -0.11817 D22 0.02016 -0.00004 -0.00070 -0.00044 -0.00114 0.01902 D23 -3.12568 0.00000 -0.00029 0.00024 -0.00005 -3.12572 D24 -3.14084 -0.00003 -0.00039 -0.00012 -0.00050 -3.14135 D25 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D26 3.12570 0.00000 0.00028 -0.00026 0.00002 3.12572 D27 -0.02012 0.00004 0.00068 0.00042 0.00110 -0.01902 D28 0.00348 -0.00001 -0.00002 -0.00055 -0.00057 0.00291 D29 3.14084 0.00003 0.00038 0.00013 0.00051 3.14135 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.305223D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,12) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,15) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0747 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4042 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9778 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3307 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9691 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3427 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3307 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4043 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3426 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7301 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9689 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9779 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5122 -DE/DX = 0.0 ! ! A14 A(4,7,12) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,12) 119.6774 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5121 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.802 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6774 -DE/DX = 0.0 ! ! A19 A(9,11,15) 121.8623 -DE/DX = 0.0 ! ! A20 A(9,11,16) 121.8246 -DE/DX = 0.0 ! ! A21 A(15,11,16) 116.3126 -DE/DX = 0.0 ! ! A22 A(7,12,13) 121.8246 -DE/DX = 0.0 ! ! A23 A(7,12,14) 121.8624 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.3126 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8173 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9996 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.2277 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.9997 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8167 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.9552 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.9544 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.2287 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0006 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -174.2569 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 6.8117 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -55.7769 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 125.2918 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 64.305 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -114.6263 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -64.3042 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) 114.6255 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 55.7776 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) -125.2927 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 174.2576 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) -6.8128 -DE/DX = 0.0 ! ! D22 D(4,7,12,13) 1.1549 -DE/DX = 0.0 ! ! D23 D(4,7,12,14) -179.0882 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) -179.9569 -DE/DX = 0.0 ! ! D25 D(8,7,12,14) -0.2 -DE/DX = 0.0 ! ! D26 D(1,9,11,15) 179.0893 -DE/DX = 0.0 ! ! D27 D(1,9,11,16) -1.1531 -DE/DX = 0.0 ! ! D28 D(10,9,11,15) 0.1994 -DE/DX = 0.0 ! ! D29 D(10,9,11,16) 179.957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235248 -0.020504 0.551854 2 1 0 -3.171382 -0.044176 1.099358 3 1 0 -1.528867 0.566845 1.130088 4 6 0 -2.454205 0.685078 -0.814359 5 1 0 -3.160582 0.097727 -1.392596 6 1 0 -1.518071 0.708757 -1.361863 7 6 0 -2.979292 2.087543 -0.630171 8 1 0 -3.955193 2.162177 -0.180900 9 6 0 -1.710174 -1.422975 0.367667 10 1 0 -0.734270 -1.497616 -0.081596 11 6 0 -2.362749 -2.518342 0.694217 12 6 0 -2.326717 3.182916 -0.956703 13 1 0 -1.351668 3.148637 -1.407257 14 1 0 -2.740361 4.159471 -0.791322 15 1 0 -1.949104 -3.494900 0.528851 16 1 0 -3.337802 -2.484057 1.144762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085499 1.752753 0.000000 4 C 1.553166 2.169900 2.156643 0.000000 5 H 2.156643 2.496015 3.040807 1.085499 0.000000 6 H 2.169902 3.059077 2.496012 1.084743 1.752753 7 C 2.528765 2.751799 2.741309 1.508825 2.138581 8 H 2.873888 2.668597 3.186037 2.199103 2.522214 9 C 1.508824 2.138127 2.138584 2.528765 2.741303 10 H 2.199102 3.073541 2.522213 2.873895 3.186037 11 C 2.505138 2.634299 3.225480 3.542043 3.440225 12 C 3.542035 3.918541 3.440217 2.505137 3.225481 13 H 3.829136 4.448430 3.624248 2.763375 3.546891 14 H 4.419441 4.629373 4.250471 3.486234 4.127454 15 H 3.486235 3.704988 4.127451 4.419452 4.250483 16 H 2.763378 2.445972 3.546895 3.829140 3.624252 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 H 3.073543 1.076938 0.000000 9 C 2.751809 3.863946 4.265483 0.000000 10 H 2.668615 4.265493 4.876298 1.076939 0.000000 11 C 3.918560 4.832009 5.020853 1.316176 2.072609 12 C 2.634298 1.316175 2.072609 4.832009 5.020864 13 H 2.445969 2.092592 3.042268 4.917165 4.870957 14 H 3.704988 2.091875 2.416115 5.793810 6.044067 15 H 4.629397 5.793815 6.044059 2.091875 2.416115 16 H 4.448443 4.917158 4.870938 2.092593 3.042268 11 12 13 14 15 11 C 0.000000 12 C 5.935586 0.000000 13 H 6.128061 1.074661 0.000000 14 H 6.851468 1.073365 1.824728 0.000000 15 H 1.073365 6.851473 6.945648 7.807582 0.000000 16 H 1.074661 6.128052 6.494980 6.945633 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543917 0.169418 -0.527758 2 1 0 0.649293 1.246355 -0.603728 3 1 0 0.209845 -0.198928 -1.492654 4 6 0 -0.543920 -0.169429 0.527761 5 1 0 -0.209846 0.198912 1.492658 6 1 0 -0.649303 -1.246365 0.603728 7 6 0 -1.870167 0.454292 0.169161 8 1 0 -1.890319 1.531034 0.164867 9 6 0 1.870167 -0.454291 -0.169152 10 1 0 1.890331 -1.531032 -0.164865 11 6 0 2.956062 0.219080 0.146640 12 6 0 -2.956060 -0.219071 -0.146649 13 1 0 -2.974819 -1.293550 -0.152918 14 1 0 -3.872665 0.274329 -0.408382 15 1 0 3.872673 -0.274314 0.408361 16 1 0 2.974811 1.293559 0.152918 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982881 1.3639941 1.3467966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22783 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462846 0.391660 0.382627 0.234722 -0.049128 -0.043475 2 H 0.391660 0.499209 -0.022558 -0.043475 -0.001042 0.002810 3 H 0.382627 -0.022558 0.501005 -0.049128 0.003368 -0.001042 4 C 0.234722 -0.043475 -0.049128 5.462846 0.382627 0.391660 5 H -0.049128 -0.001042 0.003368 0.382627 0.501005 -0.022558 6 H -0.043475 0.002810 -0.001042 0.391660 -0.022558 0.499209 7 C -0.082153 -0.000101 0.000962 0.273799 -0.045537 -0.049618 8 H -0.000138 0.001402 0.000209 -0.040138 -0.000554 0.002210 9 C 0.273798 -0.049618 -0.045536 -0.082153 0.000962 -0.000101 10 H -0.040138 0.002210 -0.000554 -0.000138 0.000209 0.001402 11 C -0.080129 0.001782 0.000955 0.000757 0.000921 0.000182 12 C 0.000756 0.000182 0.000921 -0.080130 0.000956 0.001782 13 H 0.000056 0.000003 0.000062 -0.001949 0.000058 0.002262 14 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 15 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 16 H -0.001949 0.002262 0.000058 0.000056 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082153 -0.000138 0.273798 -0.040138 -0.080129 0.000756 2 H -0.000101 0.001402 -0.049618 0.002210 0.001782 0.000182 3 H 0.000962 0.000209 -0.045536 -0.000554 0.000955 0.000921 4 C 0.273799 -0.040138 -0.082153 -0.000138 0.000757 -0.080130 5 H -0.045537 -0.000554 0.000962 0.000209 0.000921 0.000956 6 H -0.049618 0.002210 -0.000101 0.001402 0.000182 0.001782 7 C 5.268918 0.398249 0.004458 -0.000032 -0.000055 0.544538 8 H 0.398249 0.459279 -0.000032 0.000000 0.000002 -0.040978 9 C 0.004458 -0.000032 5.268918 0.398249 0.544539 -0.000055 10 H -0.000032 0.000000 0.398249 0.459279 -0.040978 0.000002 11 C -0.000055 0.000002 0.544539 -0.040978 5.195599 0.000000 12 C 0.544538 -0.040978 -0.000055 0.000002 0.000000 5.195600 13 H -0.054800 0.002309 -0.000001 0.000000 0.000000 0.399803 14 H -0.051146 -0.002115 0.000001 0.000000 0.000000 0.396011 15 H 0.000001 0.000000 -0.051146 -0.002115 0.396011 0.000000 16 H -0.000001 0.000000 -0.054800 0.002309 0.399803 0.000000 13 14 15 16 1 C 0.000056 -0.000070 0.002628 -0.001949 2 H 0.000003 0.000000 0.000055 0.002262 3 H 0.000062 -0.000010 -0.000059 0.000058 4 C -0.001949 0.002628 -0.000070 0.000056 5 H 0.000058 -0.000059 -0.000010 0.000062 6 H 0.002262 0.000055 0.000000 0.000003 7 C -0.054800 -0.051146 0.000001 -0.000001 8 H 0.002309 -0.002115 0.000000 0.000000 9 C -0.000001 0.000001 -0.051146 -0.054800 10 H 0.000000 0.000000 -0.002115 0.002309 11 C 0.000000 0.000000 0.396011 0.399803 12 C 0.399803 0.396011 0.000000 0.000000 13 H 0.469523 -0.021665 0.000000 0.000000 14 H -0.021665 0.466157 0.000000 0.000000 15 H 0.000000 0.000000 0.466157 -0.021665 16 H 0.000000 0.000000 -0.021665 0.469523 Mulliken charges: 1 1 C -0.451916 2 H 0.215219 3 H 0.228722 4 C -0.451915 5 H 0.228721 6 H 0.215218 7 C -0.207483 8 H 0.220296 9 C -0.207483 10 H 0.220296 11 C -0.419390 12 C -0.419389 13 H 0.204340 14 H 0.210213 15 H 0.210213 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 4 C -0.007976 7 C 0.012812 9 C 0.012813 11 C -0.004837 12 C -0.004837 Electronic spatial extent (au): = 910.1978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0608 YYYY= -93.2270 ZZZZ= -87.8647 XXXY= -3.8762 XXXZ= 36.2290 YYYX= 1.7138 YYYZ= 0.1117 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1787 XXZZ= -217.8674 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130952174617D+02 E-N=-9.643653839924D+02 KE= 2.312827054197D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|RMT13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.235 2478083,-0.0205043997,0.5518535473|H,-3.1713815296,-0.0441755612,1.099 3581925|H,-1.5288669294,0.5668446866,1.1300884301|C,-2.4542053643,0.68 50775328,-0.8143593995|H,-3.160582317,0.0977270092,-1.3925964405|H,-1. 5180712109,0.7087565206,-1.3618629336|C,-2.9792921802,2.0875433096,-0. 6301713959|H,-3.9551925498,2.1621767118,-0.1809001804|C,-1.7101740973, -1.4229745701,0.3676666352|H,-0.7342700045,-1.4976160039,-0.08159563|C ,-2.3627485371,-2.5183424813,0.6942165379|C,-2.3267172172,3.1829158615 ,-0.9567026863|H,-1.3516676641,3.1486366234,-1.4072573638|H,-2.7403614 144,4.1594708539,-0.7913223759|H,-1.9491040209,-3.4948999343,0.5288509 578|H,-3.337802255,-2.4840567589,1.1447615153||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.6925352|RMSD=6.084e-009|RMSF=4.280e-005|Dipole=0.0 000019,-0.0000006,0.0000034|Quadrupole=1.412054,0.5932856,-2.0053396,0 .1317015,-1.7425008,0.2805681|PG=C01 [X(C6H10)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:03:24 2015.