Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5936. 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 22-Jan-2018 ****************************************** %chk=H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.9362 -1.90173 0. C -2.42109 -1.90173 0. C -1.86916 -0.49065 0. C -2.41882 0.31388 1.16066 C -3.93395 0.31454 1.16017 C -4.48675 -1.09608 1.15888 H -2.04854 -2.44737 0.90656 H -2.0458 -2.45159 -0.90191 H -4.30888 -1.4687 -0.96539 H -4.31179 -2.95595 0.0635 H -2.0428 1.36802 1.09867 H -4.3058 0.86114 0.25385 H -5.60529 -1.06102 1.09394 H -2.13778 0.01498 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1218 estimate D2E/DX2 ! ! R4 R(1,10) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,7) 1.1218 estimate D2E/DX2 ! ! R7 R(2,8) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,14) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.1218 estimate D2E/DX2 ! ! R14 R(6,13) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.5638 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4252 estimate D2E/DX2 ! ! A15 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.3871 estimate D2E/DX2 ! ! A21 A(6,5,12) 109.3914 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 109.5686 estimate D2E/DX2 ! ! A24 A(5,6,13) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -173.1163 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -55.5279 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -55.5104 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,13) 176.4253 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -65.9498 estimate D2E/DX2 ! ! D13 D(9,1,6,13) 55.3933 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D15 D(10,1,6,13) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -65.7889 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 173.1966 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 176.6237 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 55.6092 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D23 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -55.5543 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,12) -65.8064 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 55.5383 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -176.4932 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 65.8893 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.936196 -1.901732 0.000000 2 6 0 -2.421090 -1.901732 0.000000 3 6 0 -1.869159 -0.490654 0.000000 4 6 0 -2.418822 0.313883 1.160661 5 6 0 -3.933947 0.314544 1.160172 6 6 0 -4.486747 -1.096077 1.158876 7 1 0 -2.048541 -2.447366 0.906562 8 1 0 -2.045796 -2.451591 -0.901910 9 1 0 -4.308884 -1.468703 -0.965385 10 1 0 -4.311793 -2.955952 0.063502 11 1 0 -2.042799 1.368020 1.098666 12 1 0 -4.305802 0.861145 0.253849 13 1 0 -5.605295 -1.061016 1.093938 14 1 0 -2.137777 0.014979 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 2.163981 1.121768 2.163967 2.797529 3.353688 8 H 2.165502 1.120996 2.165621 3.470042 3.933039 9 H 1.121775 2.164081 2.800144 3.357085 2.799739 10 H 1.120931 2.165680 3.471050 3.934326 3.470100 11 H 3.934882 3.470079 2.166076 1.120911 2.165649 12 H 2.799024 3.354112 2.798040 2.163908 1.121816 13 H 2.165501 3.470254 3.934555 3.471082 2.165631 14 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 2.799016 0.000000 8 H 3.470230 1.808479 0.000000 9 H 2.164017 3.093722 2.468130 0.000000 10 H 2.165546 2.468141 2.514188 1.808460 0.000000 11 H 3.471063 3.820223 4.311814 4.176415 4.991656 12 H 2.163916 4.058018 4.173443 2.629588 3.821845 13 H 1.120980 3.821986 4.311281 2.467327 2.515100 14 H 3.355745 3.093889 2.469079 2.629642 3.822258 11 12 13 14 11 H 0.000000 12 H 2.468161 0.000000 13 H 4.311800 2.467617 0.000000 14 H 2.469126 2.626940 4.173584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334535 0.288268 0.204402 2 6 0 0.872293 -1.089714 -0.223434 3 6 0 -0.565189 -1.340974 0.184343 4 6 0 -1.484491 -0.261897 -0.351400 5 6 0 -1.022685 1.116036 0.077133 6 6 0 0.415057 1.367680 -0.329086 7 1 0 0.965511 -1.184780 -1.337273 8 1 0 1.534724 -1.867706 0.237594 9 1 0 1.361052 0.341345 1.324607 10 1 0 2.377386 0.466425 -0.166013 11 1 0 -2.527869 -0.439890 0.017547 12 1 0 -1.117059 1.210732 1.190953 13 1 0 0.745113 2.366818 0.057413 14 1 0 -0.635984 -1.369332 1.303428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0256382 4.7719619 2.7404623 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3800860521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.290956711165 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0152 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06773 -0.92708 -0.90548 -0.75259 -0.72304 Alpha occ. eigenvalues -- -0.64650 -0.59023 -0.53710 -0.51542 -0.50042 Alpha occ. eigenvalues -- -0.49158 -0.45364 -0.43480 -0.42594 -0.33076 Alpha occ. eigenvalues -- -0.28977 Alpha virt. eigenvalues -- -0.03331 -0.01602 0.14631 0.15054 0.16030 Alpha virt. eigenvalues -- 0.16229 0.17220 0.18198 0.19467 0.19930 Alpha virt. eigenvalues -- 0.20171 0.21078 0.21503 0.21738 0.22127 Alpha virt. eigenvalues -- 0.23243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.239333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.299303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165249 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.185446 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153618 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863095 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861817 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857791 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816350 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.882101 0.000000 14 H 0.000000 0.836279 Mulliken charges: 1 1 C -0.239333 2 C -0.299303 3 C -0.165249 4 C -0.123234 5 C -0.185446 6 C -0.153618 7 H 0.160073 8 H 0.136905 9 H 0.138183 10 H 0.142209 11 H 0.123544 12 H 0.183650 13 H 0.117899 14 H 0.163721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041058 2 C -0.002325 3 C -0.001528 4 C 0.000310 5 C -0.001796 6 C -0.035719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2150 Y= -0.0733 Z= 2.5349 Tot= 2.8120 N-N= 1.323800860521D+02 E-N=-2.257933135153D+02 KE=-1.920078168757D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002386381 -0.023959322 0.031480607 2 6 0.031209837 -0.002644246 -0.004207299 3 6 -0.102359260 0.030701137 0.074191654 4 6 -0.001395367 0.013208500 -0.127475822 5 6 0.032046100 -0.142987480 -0.006627332 6 6 -0.012310951 0.124867696 -0.060576248 7 1 -0.000264529 0.001764194 -0.005960947 8 1 0.000105986 0.001171702 0.006796903 9 1 -0.003980365 -0.001453893 0.008390611 10 1 0.001643551 0.004662384 -0.002868674 11 1 0.004504593 -0.015367907 0.018455218 12 1 -0.011583019 0.018476738 0.042190463 13 1 0.012829566 -0.008785731 0.016574185 14 1 0.047167477 0.000346228 0.009636680 ------------------------------------------------------------------- Cartesian Forces: Max 0.142987480 RMS 0.044385727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095735902 RMS 0.021175851 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.00863 0.01017 0.02196 0.02588 Eigenvalues --- 0.03402 0.04134 0.04583 0.04839 0.05615 Eigenvalues --- 0.06259 0.07555 0.08606 0.08757 0.09178 Eigenvalues --- 0.09193 0.11839 0.11944 0.12534 0.16650 Eigenvalues --- 0.16858 0.22902 0.29538 0.29558 0.29718 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31384 Eigenvalues --- 0.31385 0.31394 0.31463 0.31465 0.31470 Eigenvalues --- 0.31472 RFO step: Lambda=-1.17468798D-01 EMin= 7.98687850D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.05941791 RMS(Int)= 0.00528638 Iteration 2 RMS(Cart)= 0.00511589 RMS(Int)= 0.00174344 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00174340 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01339 0.00000 0.02287 0.02214 2.88528 R2 2.86291 -0.01060 0.00000 -0.01264 -0.01294 2.84997 R3 2.11985 -0.00646 0.00000 -0.01031 -0.01031 2.10954 R4 2.11825 -0.00510 0.00000 -0.00812 -0.00812 2.11013 R5 2.86327 -0.00481 0.00000 -0.00724 -0.00719 2.85609 R6 2.11983 -0.00576 0.00000 -0.00920 -0.00920 2.11064 R7 2.11838 -0.00601 0.00000 -0.00957 -0.00957 2.10881 R8 2.86376 -0.09367 0.00000 -0.15599 -0.15568 2.70808 R9 2.11967 -0.01943 0.00000 -0.03100 -0.03100 2.08868 R10 2.86317 -0.03445 0.00000 -0.05689 -0.05618 2.80699 R11 2.11821 -0.01396 0.00000 -0.02224 -0.02224 2.09598 R12 2.86307 -0.09574 0.00000 -0.15525 -0.15526 2.70781 R13 2.11992 -0.02124 0.00000 -0.03391 -0.03391 2.08602 R14 2.11834 -0.01404 0.00000 -0.02236 -0.02236 2.09599 A1 1.94271 -0.01797 0.00000 -0.02651 -0.02778 1.91494 A2 1.90946 0.01031 0.00000 0.02005 0.02020 1.92966 A3 1.91248 0.00412 0.00000 0.00819 0.00855 1.92103 A4 1.90952 -0.00195 0.00000 -0.01269 -0.01196 1.89756 A5 1.91244 0.00979 0.00000 0.01740 0.01772 1.93016 A6 1.87599 -0.00379 0.00000 -0.00571 -0.00598 1.87002 A7 1.94364 -0.00814 0.00000 -0.00968 -0.00961 1.93404 A8 1.90933 -0.00128 0.00000 -0.01394 -0.01456 1.89478 A9 1.91217 0.00791 0.00000 0.02599 0.02638 1.93856 A10 1.90923 0.00008 0.00000 -0.00529 -0.00536 1.90387 A11 1.91225 0.00449 0.00000 0.01002 0.00967 1.92192 A12 1.87595 -0.00289 0.00000 -0.00710 -0.00693 1.86902 A13 1.94153 -0.00381 0.00000 0.00280 0.00214 1.94367 A14 1.90983 0.02030 0.00000 0.07900 0.07744 1.98727 A15 1.90967 0.00783 0.00000 0.03706 0.03322 1.94289 A16 1.94195 0.02451 0.00000 0.05718 0.05336 1.99531 A17 1.91265 0.01023 0.00000 0.06420 0.05828 1.97093 A18 1.91244 0.00848 0.00000 0.05197 0.04497 1.95741 A19 1.94385 0.01365 0.00000 0.03775 0.03796 1.98181 A20 1.90917 0.00221 0.00000 0.02737 0.02427 1.93344 A21 1.90924 0.00972 0.00000 0.04174 0.03902 1.94826 A22 1.94248 0.01545 0.00000 0.05319 0.05018 1.99267 A23 1.91233 0.01771 0.00000 0.06756 0.06417 1.97651 A24 1.91241 -0.00032 0.00000 0.02250 0.01710 1.92951 D1 -0.96330 0.00902 0.00000 0.02915 0.02887 -0.93443 D2 1.14929 0.00301 0.00000 0.00694 0.00676 1.15606 D3 -3.08159 0.00337 0.00000 0.00535 0.00499 -3.07660 D4 1.14914 0.00185 0.00000 0.00951 0.00921 1.15836 D5 -3.02145 -0.00417 0.00000 -0.01270 -0.01289 -3.03434 D6 -0.96914 -0.00381 0.00000 -0.01430 -0.01466 -0.98381 D7 -3.08143 0.00570 0.00000 0.01910 0.01919 -3.06224 D8 -0.96884 -0.00032 0.00000 -0.00310 -0.00291 -0.97175 D9 1.08347 0.00005 0.00000 -0.00470 -0.00469 1.07878 D10 0.96137 -0.01114 0.00000 -0.06050 -0.06146 0.89990 D11 3.07920 0.01048 0.00000 0.04801 0.04957 3.12877 D12 -1.15104 -0.01114 0.00000 -0.06002 -0.06133 -1.21237 D13 0.96679 0.01048 0.00000 0.04848 0.04970 1.01650 D14 3.07952 -0.01112 0.00000 -0.05583 -0.05727 3.02225 D15 -1.08583 0.01050 0.00000 0.05268 0.05376 -1.03207 D16 0.96442 0.00160 0.00000 0.00191 0.00184 0.96626 D17 -1.14768 -0.01926 0.00000 -0.09887 -0.10024 -1.24792 D18 -1.14823 0.00841 0.00000 0.02917 0.02946 -1.11877 D19 3.02285 -0.01245 0.00000 -0.07161 -0.07263 2.95022 D20 3.08266 0.00924 0.00000 0.03502 0.03539 3.11805 D21 0.97056 -0.01162 0.00000 -0.06577 -0.06670 0.90386 D22 -0.96406 0.00961 0.00000 0.04084 0.04091 -0.92315 D23 -3.08180 -0.02394 0.00000 -0.10500 -0.10722 3.09416 D24 1.14814 0.03778 0.00000 0.16621 0.16692 1.31506 D25 -0.96960 0.00423 0.00000 0.02037 0.01879 -0.95082 D26 0.96409 -0.01519 0.00000 -0.08795 -0.08842 0.87567 D27 -1.14854 -0.03767 0.00000 -0.18296 -0.18432 -1.33286 D28 3.08195 0.01938 0.00000 0.06502 0.06628 -3.13495 D29 0.96933 -0.00310 0.00000 -0.03000 -0.02962 0.93970 D30 -0.96260 0.02299 0.00000 0.10488 0.10427 -0.85833 D31 -3.08039 -0.00916 0.00000 -0.02993 -0.03066 -3.11104 D32 1.14999 0.04108 0.00000 0.19150 0.19239 1.34238 D33 -0.96781 0.00893 0.00000 0.05668 0.05747 -0.91034 Item Value Threshold Converged? Maximum Force 0.095736 0.000450 NO RMS Force 0.021176 0.000300 NO Maximum Displacement 0.234361 0.001800 NO RMS Displacement 0.059320 0.001200 NO Predicted change in Energy=-6.899425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945607 -1.915082 -0.021068 2 6 0 -2.419016 -1.896707 -0.001759 3 6 0 -1.898852 -0.477723 -0.014767 4 6 0 -2.445390 0.288566 1.065851 5 6 0 -3.928283 0.260273 1.147261 6 6 0 -4.478992 -1.061821 1.102286 7 1 0 -2.069051 -2.405410 0.928947 8 1 0 -1.999969 -2.467053 -0.864550 9 1 0 -4.330314 -1.514181 -0.989287 10 1 0 -4.317355 -2.963909 0.071866 11 1 0 -2.043791 1.321532 1.109439 12 1 0 -4.375242 0.913571 0.377867 13 1 0 -5.587001 -1.023415 1.134706 14 1 0 -2.033784 0.039105 -0.982405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526823 0.000000 3 C 2.501049 1.511375 0.000000 4 C 2.878908 2.432264 1.433052 0.000000 5 C 2.469304 2.872403 2.452252 1.485395 0.000000 6 C 1.508137 2.481824 2.871603 2.441395 1.432912 7 H 2.159725 1.116901 2.153030 2.723579 3.257341 8 H 2.191265 1.115932 2.165592 3.393860 3.899242 9 H 1.116319 2.185085 2.817080 3.320607 2.806270 10 H 1.116634 2.178997 3.469550 3.882120 3.420994 11 H 3.920538 3.425291 2.126539 1.109144 2.163102 12 H 2.888773 3.445083 2.867468 2.142027 1.103873 13 H 2.196601 3.477113 3.901475 3.405254 2.097465 14 H 2.897945 2.203960 1.105279 2.104045 2.858937 6 7 8 9 10 6 C 0.000000 7 H 2.764615 0.000000 8 H 3.462467 1.795885 0.000000 9 H 2.145090 3.096323 2.520721 0.000000 10 H 2.169293 2.470097 2.548336 1.796642 0.000000 11 H 3.407437 3.731396 4.272228 4.204058 4.960912 12 H 2.106589 4.078951 4.314411 2.786594 3.889966 13 H 1.109148 3.785263 4.352920 2.516239 2.550910 14 H 3.396619 3.103251 2.509156 2.772507 3.917177 11 12 13 14 11 H 0.000000 12 H 2.477356 0.000000 13 H 4.248971 2.406881 0.000000 14 H 2.453677 2.845604 4.270417 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350633 0.242837 0.212036 2 6 0 0.817081 -1.117794 -0.229771 3 6 0 -0.624834 -1.290862 0.188778 4 6 0 -1.443212 -0.222518 -0.303703 5 6 0 -0.944761 1.135476 0.033639 6 6 0 0.437468 1.334144 -0.287622 7 1 0 0.884439 -1.181787 -1.342801 8 1 0 1.439131 -1.946467 0.184544 9 1 0 1.402437 0.300883 1.325641 10 1 0 2.387867 0.391358 -0.173914 11 1 0 -2.516016 -0.348720 -0.051982 12 1 0 -1.156186 1.379170 1.089314 13 1 0 0.764832 2.350469 0.012586 14 1 0 -0.760756 -1.432603 1.276472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1382526 4.9466456 2.8024678 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.3805782485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.001249 0.002033 0.018254 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.221015587969 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0114 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 0.007681832 -0.025366277 0.028983217 2 6 0.020496386 -0.005568348 -0.008935958 3 6 -0.078804945 0.012739529 0.045013291 4 6 0.008166636 0.031045872 -0.083434241 5 6 0.024755447 -0.100249540 -0.006415998 6 6 -0.023740648 0.085603161 -0.044672033 7 1 0.001139767 0.000107997 -0.003904707 8 1 -0.001875274 0.001024610 0.004680839 9 1 -0.002500428 -0.000442387 0.005648649 10 1 0.001974292 0.003235803 -0.002494412 11 1 0.002667743 -0.008370167 0.013497013 12 1 -0.010434218 0.021429078 0.037513923 13 1 0.006405863 -0.012184875 0.009763309 14 1 0.044067546 -0.003004456 0.004757109 ------------------------------------------------------------------- Cartesian Forces: Max 0.100249540 RMS 0.032238021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048145324 RMS 0.013581267 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.99D-02 DEPred=-6.90D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 5.0454D-01 1.5511D+00 Trust test= 1.01D+00 RLast= 5.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00775 0.00810 0.00871 0.01792 0.02125 Eigenvalues --- 0.02916 0.03715 0.04094 0.04624 0.05646 Eigenvalues --- 0.06308 0.07881 0.08970 0.09105 0.09279 Eigenvalues --- 0.09468 0.12380 0.12527 0.12781 0.16912 Eigenvalues --- 0.17245 0.22430 0.28033 0.29603 0.29755 Eigenvalues --- 0.30596 0.30838 0.31329 0.31348 0.31385 Eigenvalues --- 0.31387 0.31436 0.31455 0.31467 0.31469 Eigenvalues --- 0.35162 RFO step: Lambda=-3.89859965D-02 EMin= 7.74651575D-03 Quartic linear search produced a step of 1.52401. Iteration 1 RMS(Cart)= 0.09813692 RMS(Int)= 0.06921305 Iteration 2 RMS(Cart)= 0.05823176 RMS(Int)= 0.01557161 Iteration 3 RMS(Cart)= 0.00886316 RMS(Int)= 0.01244938 Iteration 4 RMS(Cart)= 0.00018713 RMS(Int)= 0.01244770 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.01244770 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01244770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88528 0.00779 0.03374 -0.00637 0.02323 2.90851 R2 2.84997 -0.00206 -0.01972 0.02933 0.00662 2.85658 R3 2.10954 -0.00420 -0.01571 -0.00013 -0.01584 2.09370 R4 2.11013 -0.00390 -0.01238 -0.00366 -0.01604 2.09409 R5 2.85609 0.00254 -0.01096 0.03123 0.02280 2.87889 R6 2.11064 -0.00295 -0.01402 0.00470 -0.00932 2.10132 R7 2.10881 -0.00485 -0.01459 -0.00580 -0.02038 2.08842 R8 2.70808 -0.04686 -0.23726 0.08428 -0.15001 2.55807 R9 2.08868 -0.01095 -0.04724 0.00969 -0.03755 2.05112 R10 2.80699 -0.01032 -0.08562 0.07422 -0.00783 2.79916 R11 2.09598 -0.00630 -0.03389 0.01639 -0.01750 2.07847 R12 2.70781 -0.04815 -0.23662 0.08774 -0.15054 2.55727 R13 2.08602 -0.00924 -0.05167 0.02708 -0.02459 2.06143 R14 2.09599 -0.00654 -0.03408 0.01525 -0.01882 2.07716 A1 1.91494 -0.01040 -0.04233 0.02203 -0.02734 1.88760 A2 1.92966 0.00627 0.03079 -0.00891 0.02157 1.95124 A3 1.92103 0.00171 0.01303 -0.01375 0.00294 1.92397 A4 1.89756 -0.00176 -0.01823 -0.00656 -0.01967 1.87789 A5 1.93016 0.00670 0.02700 0.00550 0.03250 1.96266 A6 1.87002 -0.00221 -0.00911 0.00110 -0.00909 1.86093 A7 1.93404 -0.00204 -0.01464 0.02353 0.00935 1.94339 A8 1.89478 -0.00344 -0.02218 -0.02325 -0.04821 1.84657 A9 1.93856 0.00532 0.04021 0.00183 0.04321 1.98176 A10 1.90387 -0.00084 -0.00817 -0.00672 -0.01347 1.89040 A11 1.92192 0.00234 0.01474 0.00633 0.01676 1.93869 A12 1.86902 -0.00151 -0.01056 -0.00338 -0.01272 1.85630 A13 1.94367 -0.00240 0.00326 0.02362 0.01935 1.96302 A14 1.98727 0.01317 0.11801 0.01504 0.10862 2.09588 A15 1.94289 0.00873 0.05063 0.09211 0.11154 2.05443 A16 1.99531 0.01367 0.08132 0.02770 0.07905 2.07437 A17 1.97093 0.01069 0.08882 0.08616 0.13378 2.10471 A18 1.95741 0.00366 0.06854 0.02539 0.04567 2.00308 A19 1.98181 0.00815 0.05785 0.02330 0.07023 2.05203 A20 1.93344 0.00051 0.03699 0.02027 0.03295 1.96639 A21 1.94826 0.01023 0.05946 0.07847 0.11788 2.06614 A22 1.99267 0.01176 0.07648 0.04748 0.09883 2.09150 A23 1.97651 0.00877 0.09780 -0.01259 0.05565 2.03215 A24 1.92951 0.00262 0.02606 0.08435 0.08117 2.01068 D1 -0.93443 0.00669 0.04399 0.01137 0.05127 -0.88316 D2 1.15606 0.00227 0.01031 0.00268 0.01091 1.16697 D3 -3.07660 0.00141 0.00760 -0.01453 -0.01032 -3.08692 D4 1.15836 0.00181 0.01404 0.01171 0.02280 1.18116 D5 -3.03434 -0.00261 -0.01964 0.00302 -0.01756 -3.05190 D6 -0.98381 -0.00347 -0.02235 -0.01419 -0.03879 -1.02260 D7 -3.06224 0.00401 0.02924 -0.00096 0.02688 -3.03536 D8 -0.97175 -0.00041 -0.00444 -0.00965 -0.01348 -0.98524 D9 1.07878 -0.00126 -0.00715 -0.02687 -0.03472 1.04406 D10 0.89990 -0.01108 -0.09367 -0.07687 -0.17561 0.72429 D11 3.12877 0.01096 0.07554 0.07314 0.15140 -3.00301 D12 -1.21237 -0.01132 -0.09346 -0.07534 -0.17389 -1.38626 D13 1.01650 0.01072 0.07575 0.07468 0.15312 1.16962 D14 3.02225 -0.01145 -0.08728 -0.07591 -0.16936 2.85289 D15 -1.03207 0.01059 0.08193 0.07410 0.15765 -0.87442 D16 0.96626 0.00061 0.00281 -0.02130 -0.01866 0.94761 D17 -1.24792 -0.02009 -0.15277 -0.17956 -0.33878 -1.58670 D18 -1.11877 0.00663 0.04490 -0.00280 0.04300 -1.07578 D19 2.95022 -0.01408 -0.11068 -0.16106 -0.27712 2.67310 D20 3.11805 0.00760 0.05393 0.00161 0.05683 -3.10830 D21 0.90386 -0.01310 -0.10165 -0.15665 -0.26329 0.64057 D22 -0.92315 0.00887 0.06235 0.10019 0.16310 -0.76004 D23 3.09416 -0.01913 -0.16341 -0.04308 -0.22059 2.87357 D24 1.31506 0.03164 0.25439 0.21360 0.47485 1.78990 D25 -0.95082 0.00364 0.02863 0.07032 0.09116 -0.85966 D26 0.87567 -0.01598 -0.13475 -0.17664 -0.30937 0.56630 D27 -1.33286 -0.03669 -0.28091 -0.31779 -0.59757 -1.93043 D28 -3.13495 0.01523 0.10101 -0.00441 0.09529 -3.03966 D29 0.93970 -0.00548 -0.04515 -0.14556 -0.19291 0.74680 D30 -0.85833 0.01989 0.15890 0.15535 0.31079 -0.54753 D31 -3.11104 -0.00453 -0.04672 0.05813 0.00079 -3.11026 D32 1.34238 0.03565 0.29321 0.26670 0.56956 1.91194 D33 -0.91034 0.01123 0.08759 0.16948 0.25955 -0.65079 Item Value Threshold Converged? Maximum Force 0.048145 0.000450 NO RMS Force 0.013581 0.000300 NO Maximum Displacement 0.831188 0.001800 NO RMS Displacement 0.154650 0.001200 NO Predicted change in Energy=-1.129379D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967552 -1.959459 -0.063845 2 6 0 -2.430414 -1.894614 -0.020482 3 6 0 -1.933888 -0.455972 -0.088639 4 6 0 -2.486139 0.327831 0.866922 5 6 0 -3.937966 0.210846 1.136405 6 6 0 -4.508669 -1.005731 0.976657 7 1 0 -2.137126 -2.319131 0.964528 8 1 0 -1.940273 -2.521019 -0.787765 9 1 0 -4.365118 -1.642066 -1.048086 10 1 0 -4.311932 -3.000472 0.096416 11 1 0 -2.050492 1.308810 1.106987 12 1 0 -4.496985 1.091702 0.817713 13 1 0 -5.592383 -1.041677 1.156895 14 1 0 -1.713709 -0.001302 -1.049320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539116 0.000000 3 C 2.529205 1.523441 0.000000 4 C 2.879689 2.393711 1.353671 0.000000 5 C 2.480262 2.836205 2.441661 1.481253 0.000000 6 C 1.511639 2.470536 2.840174 2.425090 1.353248 7 H 2.130111 1.111970 2.149844 2.671656 3.110201 8 H 2.224695 1.105145 2.180192 3.339447 3.893109 9 H 1.107939 2.205183 2.870233 3.328410 2.896160 10 H 1.108146 2.185566 3.487666 3.873603 3.396172 11 H 3.965797 3.417228 2.134847 1.099881 2.183792 12 H 3.219788 3.727113 3.128296 2.151609 1.090860 13 H 2.229935 3.480197 3.908835 3.407109 2.075169 14 H 3.144097 2.270859 1.085408 2.092118 3.125655 6 7 8 9 10 6 C 0.000000 7 H 2.710975 0.000000 8 H 3.464960 1.774836 0.000000 9 H 2.127232 3.077821 2.592334 0.000000 10 H 2.189183 2.438775 2.576124 1.777070 0.000000 11 H 3.378863 3.631770 4.274322 4.325448 4.970439 12 H 2.103480 4.150214 4.708088 3.312414 4.159375 13 H 1.099188 3.688861 4.394094 2.593953 2.569251 14 H 3.595172 3.099548 2.543367 3.118024 4.130192 11 12 13 14 11 H 0.000000 12 H 2.473083 0.000000 13 H 4.251149 2.422034 0.000000 14 H 2.545481 3.525208 4.581907 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393707 0.196532 0.219503 2 6 0 0.776866 -1.132043 -0.253016 3 6 0 -0.673984 -1.259786 0.193736 4 6 0 -1.428499 -0.203465 -0.190084 5 6 0 -0.876235 1.162480 -0.037412 6 6 0 0.460665 1.317060 -0.179122 7 1 0 0.798508 -1.097632 -1.364243 8 1 0 1.363426 -2.020892 0.042349 9 1 0 1.505182 0.229513 1.321326 10 1 0 2.409516 0.320168 -0.205743 11 1 0 -2.526572 -0.261854 -0.166298 12 1 0 -1.385514 1.737678 0.737027 13 1 0 0.832189 2.340410 -0.027669 14 1 0 -0.911850 -1.732053 1.141626 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1803843 5.0001465 2.7717455 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5523288475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.004296 0.002363 0.015408 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.119543316233 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0061 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 0.010628818 -0.010487519 0.023572929 2 6 0.008378452 0.000655455 -0.009113173 3 6 -0.041939343 -0.015043431 0.000682829 4 6 -0.006768170 0.042535097 -0.015129277 5 6 0.027912770 -0.025791324 -0.013435598 6 6 -0.031379797 0.019460698 -0.027366771 7 1 0.005033602 -0.000875881 -0.000778192 8 1 -0.003749429 0.001075318 -0.000092986 9 1 -0.000941437 0.000729734 0.000801444 10 1 0.000893396 0.001356217 -0.000384359 11 1 -0.001210137 -0.003875226 0.000623998 12 1 -0.002214346 0.008542468 0.032179572 13 1 0.002884959 -0.009912472 0.001982914 14 1 0.032470662 -0.008369133 0.006456670 ------------------------------------------------------------------- Cartesian Forces: Max 0.042535097 RMS 0.016324652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023901592 RMS 0.006684468 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-01 DEPred=-1.13D-01 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 8.4853D-01 4.1123D+00 Trust test= 8.98D-01 RLast= 1.37D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00720 0.00783 0.01007 0.01575 Eigenvalues --- 0.01906 0.02361 0.03754 0.04335 0.05703 Eigenvalues --- 0.06339 0.08303 0.08813 0.09312 0.10994 Eigenvalues --- 0.12000 0.13411 0.13994 0.14425 0.17813 Eigenvalues --- 0.18174 0.22269 0.28970 0.29718 0.29795 Eigenvalues --- 0.30407 0.30845 0.31317 0.31377 0.31385 Eigenvalues --- 0.31406 0.31432 0.31466 0.31467 0.31652 Eigenvalues --- 0.35186 RFO step: Lambda=-3.94155132D-02 EMin= 6.88756065D-03 Quartic linear search produced a step of 0.95334. Iteration 1 RMS(Cart)= 0.09123379 RMS(Int)= 0.11348159 Iteration 2 RMS(Cart)= 0.06901282 RMS(Int)= 0.04162551 Iteration 3 RMS(Cart)= 0.03331688 RMS(Int)= 0.01929583 Iteration 4 RMS(Cart)= 0.00197045 RMS(Int)= 0.01918382 Iteration 5 RMS(Cart)= 0.00001181 RMS(Int)= 0.01918382 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01918382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90851 -0.00067 0.02215 -0.02647 -0.00686 2.90165 R2 2.85658 -0.00212 0.00631 -0.01410 -0.01370 2.84288 R3 2.09370 -0.00017 -0.01510 0.01331 -0.00178 2.09192 R4 2.09409 -0.00161 -0.01529 0.00648 -0.00881 2.08528 R5 2.87889 -0.00413 0.02174 -0.04437 -0.01821 2.86067 R6 2.10132 0.00097 -0.00888 0.01313 0.00425 2.10557 R7 2.08842 -0.00221 -0.01943 0.00740 -0.01203 2.07639 R8 2.55807 0.00972 -0.14301 0.18381 0.04671 2.60478 R9 2.05112 -0.00263 -0.03580 0.02123 -0.01457 2.03656 R10 2.79916 -0.00422 -0.00746 -0.00747 -0.01265 2.78651 R11 2.07847 -0.00380 -0.01669 -0.00191 -0.01860 2.05988 R12 2.55727 0.00776 -0.14352 0.18004 0.03257 2.58984 R13 2.06143 -0.00137 -0.02344 0.01640 -0.00705 2.05438 R14 2.07716 -0.00220 -0.01794 0.00687 -0.01107 2.06609 A1 1.88760 0.00078 -0.02606 0.04777 0.01487 1.90247 A2 1.95124 0.00049 0.02057 -0.01731 0.00234 1.95358 A3 1.92397 -0.00039 0.00280 -0.01114 -0.00386 1.92011 A4 1.87789 -0.00101 -0.01875 0.00186 -0.01118 1.86671 A5 1.96266 -0.00006 0.03098 -0.03017 -0.00037 1.96229 A6 1.86093 0.00017 -0.00867 0.00735 -0.00234 1.85858 A7 1.94339 0.00137 0.00892 0.00098 0.01105 1.95444 A8 1.84657 -0.00164 -0.04596 0.02857 -0.01837 1.82820 A9 1.98176 0.00171 0.04119 -0.01812 0.02205 2.00381 A10 1.89040 -0.00139 -0.01284 -0.01162 -0.02192 1.86847 A11 1.93869 -0.00011 0.01598 -0.00092 0.00931 1.94800 A12 1.85630 -0.00027 -0.01212 0.00275 -0.00812 1.84818 A13 1.96302 0.00263 0.01845 0.04452 0.04248 2.00550 A14 2.09588 -0.00043 0.10355 -0.03889 0.00885 2.10474 A15 2.05443 0.00570 0.10633 0.04446 0.09783 2.15226 A16 2.07437 -0.00184 0.07536 -0.02615 0.01015 2.08452 A17 2.10471 0.00604 0.12754 0.00001 0.06543 2.17014 A18 2.00308 0.00206 0.04354 0.04320 0.02386 2.02694 A19 2.05203 0.00221 0.06695 0.00891 0.04676 2.09879 A20 1.96639 0.00019 0.03141 0.03246 0.02382 1.99021 A21 2.06614 0.00493 0.11238 0.00558 0.08371 2.14985 A22 2.09150 0.00205 0.09422 -0.01679 0.03610 2.12760 A23 2.03215 -0.00137 0.05305 -0.01234 -0.00101 2.03114 A24 2.01068 0.00618 0.07738 0.05445 0.09363 2.10431 D1 -0.88316 0.00135 0.04888 -0.02166 0.02069 -0.86247 D2 1.16697 -0.00056 0.01040 -0.01824 -0.01046 1.15650 D3 -3.08692 -0.00101 -0.00984 -0.00664 -0.02042 -3.10734 D4 1.18116 0.00089 0.02174 0.00057 0.01777 1.19893 D5 -3.05190 -0.00102 -0.01674 0.00399 -0.01338 -3.06529 D6 -1.02260 -0.00147 -0.03698 0.01558 -0.02334 -1.04595 D7 -3.03536 0.00116 0.02563 -0.00853 0.01380 -3.02156 D8 -0.98524 -0.00075 -0.01286 -0.00510 -0.01735 -1.00259 D9 1.04406 -0.00120 -0.03310 0.00649 -0.02731 1.01675 D10 0.72429 -0.00733 -0.16742 -0.02319 -0.19222 0.53207 D11 -3.00301 0.00687 0.14434 0.03988 0.18023 -2.82278 D12 -1.38626 -0.00778 -0.16578 -0.03061 -0.19695 -1.58321 D13 1.16962 0.00642 0.14598 0.03247 0.17550 1.34513 D14 2.85289 -0.00732 -0.16146 -0.02362 -0.18696 2.66593 D15 -0.87442 0.00688 0.15030 0.03945 0.18549 -0.68892 D16 0.94761 -0.00078 -0.01779 -0.02465 -0.04517 0.90244 D17 -1.58670 -0.01540 -0.32297 -0.12201 -0.44229 -2.02900 D18 -1.07578 0.00127 0.04099 -0.05284 -0.01612 -1.09190 D19 2.67310 -0.01336 -0.26419 -0.15020 -0.41325 2.25985 D20 -3.10830 0.00249 0.05418 -0.04873 0.00151 -3.10679 D21 0.64057 -0.01213 -0.25101 -0.14609 -0.39561 0.24496 D22 -0.76004 0.00569 0.15549 0.07858 0.23372 -0.52632 D23 2.87357 -0.00909 -0.21029 0.02803 -0.19542 2.67815 D24 1.78990 0.01765 0.45269 0.14190 0.60879 2.39869 D25 -0.85966 0.00287 0.08690 0.09135 0.17964 -0.68002 D26 0.56630 -0.01173 -0.29493 -0.12472 -0.40989 0.15642 D27 -1.93043 -0.02390 -0.56969 -0.19331 -0.74913 -2.67956 D28 -3.03966 0.00339 0.09085 -0.08746 -0.00335 -3.04300 D29 0.74680 -0.00878 -0.18391 -0.15605 -0.34259 0.40421 D30 -0.54753 0.01027 0.29629 0.07571 0.37377 -0.17376 D31 -3.11026 -0.00137 0.00075 0.03433 0.01694 -3.09332 D32 1.91194 0.02132 0.54298 0.15833 0.72136 2.63330 D33 -0.65079 0.00967 0.24744 0.11695 0.36453 -0.28626 Item Value Threshold Converged? Maximum Force 0.023902 0.000450 NO RMS Force 0.006684 0.000300 NO Maximum Displacement 1.069373 0.001800 NO RMS Displacement 0.178155 0.001200 NO Predicted change in Energy=-7.042397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.986277 -1.976176 -0.103583 2 6 0 -2.455044 -1.880604 -0.041035 3 6 0 -1.970019 -0.453860 -0.185098 4 6 0 -2.563885 0.450210 0.669269 5 6 0 -3.950404 0.221877 1.116200 6 6 0 -4.579162 -0.963643 0.837933 7 1 0 -2.191975 -2.212719 0.989487 8 1 0 -1.922538 -2.559706 -0.721162 9 1 0 -4.374148 -1.743427 -1.113940 10 1 0 -4.310154 -3.005602 0.126770 11 1 0 -2.096497 1.375030 1.007565 12 1 0 -4.484604 1.130161 1.383601 13 1 0 -5.621637 -1.121440 1.127272 14 1 0 -1.366302 -0.162356 -1.028893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535487 0.000000 3 C 2.527725 1.513804 0.000000 4 C 2.916822 2.439071 1.378391 0.000000 5 C 2.514079 2.827670 2.464127 1.474557 0.000000 6 C 1.504390 2.474930 2.848527 2.467544 1.370485 7 H 2.114303 1.114218 2.126617 2.707775 3.005892 8 H 2.231800 1.098779 2.173524 3.377013 3.901967 9 H 1.106995 2.202930 2.881939 3.356923 3.002583 10 H 1.103484 2.176055 3.476333 3.909783 3.394851 11 H 4.004560 3.439080 2.187071 1.090041 2.185986 12 H 3.479853 3.900437 3.360518 2.159113 1.087131 13 H 2.218102 3.459563 3.937295 3.468385 2.144212 14 H 3.318194 2.261326 1.077700 2.166379 3.380332 6 7 8 9 10 6 C 0.000000 7 H 2.698485 0.000000 8 H 3.469272 1.766159 0.000000 9 H 2.111848 3.067005 2.613614 0.000000 10 H 2.178925 2.420667 2.572649 1.771029 0.000000 11 H 3.414937 3.589065 4.301268 4.406047 4.986584 12 H 2.165805 4.072631 4.960779 3.808861 4.326037 13 H 1.093329 3.601729 4.378201 2.639342 2.504208 14 H 3.801260 2.993256 2.480198 3.399141 4.252749 11 12 13 14 11 H 0.000000 12 H 2.429901 0.000000 13 H 4.321262 2.535401 0.000000 14 H 2.654035 4.149041 4.865877 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400265 0.274032 0.216987 2 6 0 0.846043 -1.065283 -0.289763 3 6 0 -0.567180 -1.312783 0.193089 4 6 0 -1.450966 -0.282257 -0.045450 5 6 0 -0.953729 1.105514 -0.079570 6 6 0 0.393340 1.356983 -0.059612 7 1 0 0.797836 -0.951545 -1.397112 8 1 0 1.494788 -1.932495 -0.104320 9 1 0 1.570923 0.263616 1.310699 10 1 0 2.378456 0.479192 -0.250698 11 1 0 -2.527455 -0.409553 -0.160150 12 1 0 -1.701869 1.850346 0.179974 13 1 0 0.766952 2.384295 -0.039293 14 1 0 -0.786270 -2.141088 0.846808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1332533 4.9323204 2.6955659 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9559089370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 -0.009139 -0.002906 -0.031597 Ang= -3.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.583882888218E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0030 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 0.004307237 0.001303978 0.008098815 2 6 0.003798064 0.003879818 -0.002963690 3 6 -0.032742425 0.017049234 0.021590870 4 6 0.007310944 -0.013095136 -0.018682475 5 6 0.000135395 -0.027250809 -0.016535216 6 6 -0.000175834 0.032291668 -0.000156508 7 1 0.006072601 -0.001750979 0.000437679 8 1 -0.004043730 -0.000565147 -0.003295075 9 1 0.000233787 -0.000568257 -0.002506619 10 1 -0.000438883 -0.000490624 0.000527313 11 1 -0.002302735 0.000075823 -0.009884403 12 1 0.000274908 -0.005791552 0.013939987 13 1 0.004106436 -0.000831429 -0.000473425 14 1 0.013464235 -0.004256587 0.009902748 ------------------------------------------------------------------- Cartesian Forces: Max 0.032742425 RMS 0.011240932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032318182 RMS 0.006113164 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.12D-02 DEPred=-7.04D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.71D+00 DXNew= 1.4270D+00 5.1225D+00 Trust test= 8.68D-01 RLast= 1.71D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00590 0.00620 0.00726 0.00807 Eigenvalues --- 0.01073 0.02444 0.03579 0.04170 0.05687 Eigenvalues --- 0.06300 0.08574 0.08954 0.09549 0.11793 Eigenvalues --- 0.14691 0.15482 0.15602 0.15884 0.18795 Eigenvalues --- 0.19173 0.22088 0.28770 0.29645 0.30073 Eigenvalues --- 0.30466 0.30848 0.31320 0.31385 0.31395 Eigenvalues --- 0.31429 0.31459 0.31467 0.31470 0.31994 Eigenvalues --- 0.39521 RFO step: Lambda=-2.61997064D-02 EMin= 5.19334761D-03 Quartic linear search produced a step of 0.56709. Iteration 1 RMS(Cart)= 0.07986695 RMS(Int)= 0.07124643 Iteration 2 RMS(Cart)= 0.05467033 RMS(Int)= 0.01132801 Iteration 3 RMS(Cart)= 0.00725808 RMS(Int)= 0.00825298 Iteration 4 RMS(Cart)= 0.00010331 RMS(Int)= 0.00825202 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00825202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90165 -0.00215 -0.00389 -0.00309 -0.00670 2.89495 R2 2.84288 -0.00106 -0.00777 -0.00308 -0.01223 2.83066 R3 2.09192 0.00209 -0.00101 0.00570 0.00469 2.09661 R4 2.08528 0.00070 -0.00500 0.00010 -0.00489 2.08039 R5 2.86067 -0.00718 -0.01033 -0.01532 -0.02326 2.83742 R6 2.10557 0.00236 0.00241 0.00809 0.01050 2.11607 R7 2.07639 0.00043 -0.00682 -0.00176 -0.00859 2.06781 R8 2.60478 -0.03232 0.02649 -0.14880 -0.12091 2.48387 R9 2.03656 -0.00136 -0.00826 -0.01028 -0.01854 2.01802 R10 2.78651 -0.00465 -0.00718 -0.01351 -0.02147 2.76503 R11 2.05988 -0.00399 -0.01055 -0.01641 -0.02695 2.03293 R12 2.58984 -0.02880 0.01847 -0.14325 -0.12681 2.46304 R13 2.05438 -0.00155 -0.00400 -0.00742 -0.01142 2.04296 R14 2.06609 -0.00392 -0.00628 -0.01689 -0.02317 2.04292 A1 1.90247 -0.00218 0.00843 -0.00638 0.00106 1.90353 A2 1.95358 0.00069 0.00133 -0.00498 -0.00551 1.94807 A3 1.92011 -0.00009 -0.00219 -0.00171 -0.00156 1.91855 A4 1.86671 0.00074 -0.00634 0.00940 0.00466 1.87136 A5 1.96229 0.00127 -0.00021 0.00665 0.00543 1.96772 A6 1.85858 -0.00031 -0.00133 -0.00258 -0.00413 1.85445 A7 1.95444 -0.00465 0.00627 -0.01776 -0.01291 1.94152 A8 1.82820 0.00320 -0.01042 0.03110 0.02142 1.84962 A9 2.00381 -0.00048 0.01250 -0.02081 -0.00839 1.99542 A10 1.86847 -0.00123 -0.01243 -0.00514 -0.01588 1.85259 A11 1.94800 0.00418 0.00528 0.01725 0.02160 1.96960 A12 1.84818 -0.00096 -0.00461 -0.00169 -0.00629 1.84189 A13 2.00550 0.00408 0.02409 0.03442 0.04124 2.04674 A14 2.10474 -0.00315 0.00502 -0.03189 -0.05098 2.05375 A15 2.15226 -0.00007 0.05548 -0.00074 0.03035 2.18261 A16 2.08452 0.00126 0.00576 0.01588 0.00682 2.09133 A17 2.17014 -0.00377 0.03710 -0.02501 -0.00470 2.16544 A18 2.02694 0.00262 0.01353 0.00200 -0.00126 2.02569 A19 2.09879 0.00440 0.02652 0.02204 0.02707 2.12586 A20 1.99021 0.00229 0.01351 0.01916 0.01367 2.00388 A21 2.14985 -0.00563 0.04747 -0.02741 0.00123 2.15108 A22 2.12760 -0.00220 0.02047 -0.01207 -0.00944 2.11817 A23 2.03114 0.00115 -0.00057 -0.00780 -0.02284 2.00830 A24 2.10431 0.00157 0.05310 0.01186 0.05133 2.15564 D1 -0.86247 0.00201 0.01173 0.01753 0.02701 -0.83546 D2 1.15650 0.00013 -0.00593 0.02068 0.01406 1.17056 D3 -3.10734 0.00077 -0.01158 0.02782 0.01570 -3.09164 D4 1.19893 0.00195 0.01008 0.02205 0.03010 1.22903 D5 -3.06529 0.00007 -0.00759 0.02520 0.01715 -3.04814 D6 -1.04595 0.00071 -0.01324 0.03234 0.01879 -1.02716 D7 -3.02156 0.00194 0.00783 0.01459 0.02053 -3.00103 D8 -1.00259 0.00006 -0.00984 0.01774 0.00758 -0.99501 D9 1.01675 0.00070 -0.01549 0.02487 0.00922 1.02597 D10 0.53207 -0.00006 -0.10901 0.03954 -0.06980 0.46227 D11 -2.82278 0.00282 0.10221 -0.00077 0.09521 -2.72757 D12 -1.58321 -0.00009 -0.11169 0.04360 -0.06653 -1.64974 D13 1.34513 0.00279 0.09953 0.00328 0.09848 1.44361 D14 2.66593 -0.00086 -0.10602 0.03731 -0.06739 2.59853 D15 -0.68892 0.00201 0.10519 -0.00300 0.09762 -0.59131 D16 0.90244 -0.00114 -0.02561 -0.07248 -0.10242 0.80002 D17 -2.02900 -0.00551 -0.25082 -0.08179 -0.32580 -2.35479 D18 -1.09190 -0.00185 -0.00914 -0.09751 -0.11226 -1.20416 D19 2.25985 -0.00622 -0.23435 -0.10682 -0.33564 1.92421 D20 -3.10679 -0.00219 0.00086 -0.10159 -0.10659 3.06980 D21 0.24496 -0.00656 -0.22435 -0.11090 -0.32997 -0.08501 D22 -0.52632 0.00285 0.13254 0.09089 0.22047 -0.30585 D23 2.67815 0.00077 -0.11082 0.23207 0.11497 2.79312 D24 2.39869 0.00696 0.34524 0.09645 0.45135 2.85005 D25 -0.68002 0.00487 0.10187 0.23763 0.34585 -0.33417 D26 0.15642 -0.00548 -0.23244 -0.06018 -0.29007 -0.13365 D27 -2.67956 -0.00798 -0.42483 -0.10116 -0.52399 3.07964 D28 -3.04300 -0.00379 -0.00190 -0.19104 -0.19293 3.04725 D29 0.40421 -0.00628 -0.19428 -0.23202 -0.42685 -0.02265 D30 -0.17376 0.00342 0.21196 -0.01125 0.20259 0.02883 D31 -3.09332 0.00050 0.00961 0.03323 0.03297 -3.06035 D32 2.63330 0.00780 0.40908 0.04310 0.45929 3.09259 D33 -0.28626 0.00488 0.20672 0.08758 0.28967 0.00342 Item Value Threshold Converged? Maximum Force 0.032318 0.000450 NO RMS Force 0.006113 0.000300 NO Maximum Displacement 0.582596 0.001800 NO RMS Displacement 0.132263 0.001200 NO Predicted change in Energy=-2.455367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000466 -1.946742 -0.119224 2 6 0 -2.473054 -1.859797 -0.039847 3 6 0 -2.001012 -0.441178 -0.178358 4 6 0 -2.631653 0.474530 0.522673 5 6 0 -3.952631 0.182597 1.080101 6 6 0 -4.597051 -0.910773 0.783339 7 1 0 -2.199717 -2.178987 0.998083 8 1 0 -1.946988 -2.549689 -0.706673 9 1 0 -4.368849 -1.740027 -1.145138 10 1 0 -4.331454 -2.967381 0.127178 11 1 0 -2.222924 1.441638 0.757071 12 1 0 -4.370951 0.969660 1.691897 13 1 0 -5.602490 -1.121106 1.120329 14 1 0 -1.173407 -0.254997 -0.827046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531943 0.000000 3 C 2.503605 1.501496 0.000000 4 C 2.854512 2.406380 1.314410 0.000000 5 C 2.444331 2.759494 2.404502 1.463193 0.000000 6 C 1.497920 2.467721 2.807989 2.418636 1.303382 7 H 2.131902 1.119774 2.107956 2.730153 2.942195 8 H 2.219327 1.094236 2.174363 3.335559 3.831521 9 H 1.109476 2.197738 2.868506 3.271652 2.970086 10 H 1.100895 2.169860 3.450510 3.859079 3.312693 11 H 3.925387 3.405454 2.114064 1.075778 2.163658 12 H 3.452943 3.821881 3.332406 2.153462 1.081089 13 H 2.187384 3.418340 3.888385 3.424781 2.103164 14 H 3.369760 2.210011 1.067890 2.116703 3.398939 6 7 8 9 10 6 C 0.000000 7 H 2.720605 0.000000 8 H 3.453840 1.762806 0.000000 9 H 2.111578 3.080781 2.590987 0.000000 10 H 2.175023 2.433998 2.560361 1.768214 0.000000 11 H 3.342305 3.628712 4.260209 4.283268 4.927688 12 H 2.100626 3.887108 4.900464 3.923159 4.236768 13 H 1.081069 3.565518 4.329143 2.652786 2.451655 14 H 3.839886 2.843615 2.424568 3.537986 4.270929 11 12 13 14 11 H 0.000000 12 H 2.389703 0.000000 13 H 4.256886 2.492927 0.000000 14 H 2.547447 4.250782 4.915201 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403177 -0.055186 0.232961 2 6 0 0.561048 -1.219986 -0.297045 3 6 0 -0.865023 -1.112562 0.160416 4 6 0 -1.443487 0.063236 0.057698 5 6 0 -0.625322 1.264513 -0.111045 6 6 0 0.674211 1.229223 -0.017372 7 1 0 0.540457 -1.103753 -1.410580 8 1 0 0.992830 -2.208545 -0.113554 9 1 0 1.565182 -0.132935 1.327788 10 1 0 2.402507 -0.074289 -0.228499 11 1 0 -2.508876 0.212247 0.051357 12 1 0 -1.185139 2.179296 -0.247171 13 1 0 1.300116 2.109402 -0.064670 14 1 0 -1.334704 -1.996851 0.531659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2781852 5.1043779 2.7777948 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.1922431414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992841 -0.001465 0.001309 0.119429 Ang= -13.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.421204670406E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151510 -0.003421622 -0.006846383 2 6 0.002075890 -0.006240063 0.002005872 3 6 0.014789431 -0.027416784 -0.017378218 4 6 -0.012100553 0.028094531 0.020525684 5 6 0.020536901 0.047026009 0.017308023 6 6 -0.031019041 -0.043116460 -0.009492256 7 1 0.003829819 -0.002461776 -0.001092301 8 1 -0.002275105 -0.001589973 -0.004954597 9 1 0.001193530 -0.001620887 -0.002642372 10 1 -0.001604392 -0.001360697 0.001336093 11 1 0.000303192 0.009436320 -0.005654237 12 1 -0.003133838 0.003215394 0.005207713 13 1 -0.004695931 -0.000941634 0.002457070 14 1 0.010948587 0.000397642 -0.000780092 ------------------------------------------------------------------- Cartesian Forces: Max 0.047026009 RMS 0.014614186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059845580 RMS 0.009853705 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.63D-02 DEPred=-2.46D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 1.32D+00 DXNew= 2.4000D+00 3.9717D+00 Trust test= 6.63D-01 RLast= 1.32D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00568 0.00575 0.00648 0.00748 Eigenvalues --- 0.00835 0.01800 0.03583 0.04161 0.05697 Eigenvalues --- 0.06289 0.08623 0.08947 0.09502 0.11841 Eigenvalues --- 0.15570 0.15951 0.15989 0.16267 0.19608 Eigenvalues --- 0.20038 0.22074 0.28775 0.29450 0.29995 Eigenvalues --- 0.30752 0.30937 0.31358 0.31385 0.31406 Eigenvalues --- 0.31438 0.31456 0.31467 0.31514 0.32026 Eigenvalues --- 0.66038 RFO step: Lambda=-1.35478340D-02 EMin= 5.52729572D-03 Quartic linear search produced a step of -0.13389. Iteration 1 RMS(Cart)= 0.05350619 RMS(Int)= 0.00191269 Iteration 2 RMS(Cart)= 0.00215151 RMS(Int)= 0.00051394 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00051393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89495 0.00807 0.00090 0.01393 0.01495 2.90990 R2 2.83066 0.01381 0.00164 0.02402 0.02581 2.85647 R3 2.09661 0.00175 -0.00063 0.00757 0.00694 2.10355 R4 2.08039 0.00204 0.00065 0.00771 0.00836 2.08875 R5 2.83742 0.01008 0.00311 0.01103 0.01370 2.85111 R6 2.11607 0.00062 -0.00141 0.00383 0.00242 2.11849 R7 2.06781 0.00293 0.00115 0.01013 0.01128 2.07909 R8 2.48387 0.04712 0.01619 0.04910 0.06506 2.54893 R9 2.01802 0.00903 0.00248 0.01981 0.02229 2.04031 R10 2.76503 0.01125 0.00288 0.00954 0.01255 2.77758 R11 2.03293 0.00737 0.00361 0.01140 0.01501 2.04793 R12 2.46304 0.05985 0.01698 0.07953 0.09678 2.55981 R13 2.04296 0.00650 0.00153 0.01039 0.01192 2.05488 R14 2.04292 0.00532 0.00310 0.00641 0.00952 2.05244 A1 1.90353 0.00665 -0.00014 0.01751 0.01683 1.92036 A2 1.94807 -0.00287 0.00074 -0.01001 -0.00899 1.93908 A3 1.91855 -0.00147 0.00021 -0.00347 -0.00338 1.91517 A4 1.87136 -0.00018 -0.00062 0.01237 0.01181 1.88318 A5 1.96772 -0.00320 -0.00073 -0.01339 -0.01380 1.95392 A6 1.85445 0.00078 0.00055 -0.00374 -0.00326 1.85120 A7 1.94152 0.00262 0.00173 0.00118 0.00217 1.94369 A8 1.84962 0.00145 -0.00287 0.02608 0.02326 1.87289 A9 1.99542 -0.00349 0.00112 -0.02753 -0.02613 1.96930 A10 1.85259 -0.00066 0.00213 0.00251 0.00449 1.85709 A11 1.96960 0.00013 -0.00289 0.00412 0.00135 1.97095 A12 1.84189 0.00008 0.00084 -0.00245 -0.00151 1.84038 A13 2.04674 0.00537 -0.00552 0.03456 0.02925 2.07599 A14 2.05375 -0.00297 0.00683 -0.01582 -0.00754 2.04621 A15 2.18261 -0.00238 -0.00406 -0.01908 -0.02168 2.16092 A16 2.09133 -0.00432 -0.00091 0.00007 -0.00153 2.08981 A17 2.16544 0.00121 0.00063 -0.02194 -0.02132 2.14411 A18 2.02569 0.00318 0.00017 0.02334 0.02349 2.04918 A19 2.12586 -0.00782 -0.00362 -0.01347 -0.01596 2.10990 A20 2.00388 0.00552 -0.00183 0.03285 0.03215 2.03604 A21 2.15108 0.00229 -0.00016 -0.01693 -0.01586 2.13522 A22 2.11817 -0.00096 0.00126 -0.00982 -0.00805 2.11012 A23 2.00830 0.00099 0.00306 0.01921 0.02284 2.03114 A24 2.15564 -0.00004 -0.00687 -0.00814 -0.01453 2.14112 D1 -0.83546 -0.00108 -0.00362 0.01323 0.00977 -0.82569 D2 1.17056 0.00026 -0.00188 0.03144 0.02962 1.20018 D3 -3.09164 -0.00059 -0.00210 0.03039 0.02823 -3.06341 D4 1.22903 0.00118 -0.00403 0.03357 0.02965 1.25868 D5 -3.04814 0.00252 -0.00230 0.05177 0.04950 -2.99864 D6 -1.02716 0.00167 -0.00252 0.05073 0.04811 -0.97904 D7 -3.00103 -0.00056 -0.00275 0.02055 0.01805 -2.98298 D8 -0.99501 0.00078 -0.00101 0.03875 0.03790 -0.95711 D9 1.02597 -0.00007 -0.00123 0.03771 0.03652 1.06249 D10 0.46227 0.00059 0.00935 0.02162 0.03126 0.49352 D11 -2.72757 0.00036 -0.01275 0.04915 0.03732 -2.69025 D12 -1.64974 0.00036 0.00891 0.01639 0.02514 -1.62460 D13 1.44361 0.00013 -0.01319 0.04392 0.03121 1.47481 D14 2.59853 0.00131 0.00902 0.02068 0.02952 2.62806 D15 -0.59131 0.00108 -0.01307 0.04821 0.03559 -0.55572 D16 0.80002 -0.00117 0.01371 -0.08894 -0.07520 0.72482 D17 -2.35479 0.00005 0.04362 -0.11586 -0.07257 -2.42737 D18 -1.20416 -0.00382 0.01503 -0.12181 -0.10656 -1.31071 D19 1.92421 -0.00260 0.04494 -0.14872 -0.10392 1.82029 D20 3.06980 -0.00359 0.01427 -0.12251 -0.10815 2.96165 D21 -0.08501 -0.00237 0.04418 -0.14942 -0.10552 -0.19053 D22 -0.30585 0.00309 -0.02952 0.12602 0.09746 -0.20839 D23 2.79312 0.00530 -0.01539 0.16964 0.15481 2.94793 D24 2.85005 0.00177 -0.06043 0.15507 0.09449 2.94454 D25 -0.33417 0.00398 -0.04630 0.19869 0.15184 -0.18233 D26 -0.13365 -0.00033 0.03884 -0.09671 -0.05695 -0.19060 D27 3.07964 -0.00032 0.07015 -0.13298 -0.06165 3.01799 D28 3.04725 -0.00234 0.02583 -0.13589 -0.11018 2.93706 D29 -0.02265 -0.00233 0.05715 -0.17217 -0.11488 -0.13753 D30 0.02883 -0.00012 -0.02712 0.01709 -0.00955 0.01928 D31 -3.06035 0.00011 -0.00441 -0.01358 -0.01707 -3.07742 D32 3.09259 -0.00005 -0.06149 0.05853 -0.00260 3.08999 D33 0.00342 0.00017 -0.03878 0.02786 -0.01011 -0.00670 Item Value Threshold Converged? Maximum Force 0.059846 0.000450 NO RMS Force 0.009854 0.000300 NO Maximum Displacement 0.214925 0.001800 NO RMS Displacement 0.053237 0.001200 NO Predicted change in Energy=-9.174817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003741 -1.949376 -0.126281 2 6 0 -2.467538 -1.879977 -0.046232 3 6 0 -1.975842 -0.456869 -0.142696 4 6 0 -2.640648 0.510013 0.522533 5 6 0 -3.959586 0.220734 1.103164 6 6 0 -4.617229 -0.923885 0.799391 7 1 0 -2.169423 -2.249778 0.969218 8 1 0 -1.971924 -2.554032 -0.760702 9 1 0 -4.361303 -1.735738 -1.158564 10 1 0 -4.343758 -2.974396 0.109208 11 1 0 -2.251782 1.514322 0.643338 12 1 0 -4.397947 0.995108 1.728157 13 1 0 -5.616737 -1.140596 1.164964 14 1 0 -1.095188 -0.277785 -0.741113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539852 0.000000 3 C 2.517980 1.508744 0.000000 4 C 2.885754 2.462826 1.348835 0.000000 5 C 2.494566 2.821402 2.438556 1.469834 0.000000 6 C 1.511577 2.500072 2.842984 2.457557 1.354594 7 H 2.157565 1.121055 2.118573 2.835141 3.053860 8 H 2.212777 1.100205 2.186330 3.388547 3.888975 9 H 1.113149 2.201008 2.891007 3.290918 3.017379 10 H 1.105320 2.177640 3.465317 3.900324 3.368144 11 H 3.957130 3.470350 2.139997 1.083720 2.191211 12 H 3.502046 3.891151 3.387466 2.185624 1.087397 13 H 2.218827 3.454148 3.928559 3.463284 2.145504 14 H 3.410559 2.221086 1.079688 2.146130 3.443059 6 7 8 9 10 6 C 0.000000 7 H 2.789012 0.000000 8 H 3.476910 1.767541 0.000000 9 H 2.134992 3.097747 2.556762 0.000000 10 H 2.180764 2.447943 2.561063 1.772520 0.000000 11 H 3.400669 3.779079 4.312906 4.273152 4.980989 12 H 2.143181 4.008940 4.967535 3.973918 4.287295 13 H 1.086105 3.626649 4.357827 2.707229 2.469396 14 H 3.898124 2.822760 2.439334 3.601028 4.306735 11 12 13 14 11 H 0.000000 12 H 2.460172 0.000000 13 H 4.317824 2.522670 0.000000 14 H 2.542846 4.315759 4.982166 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377785 0.306972 0.247825 2 6 0 0.881634 -1.048936 -0.287426 3 6 0 -0.545545 -1.313448 0.124277 4 6 0 -1.437448 -0.302830 0.074094 5 6 0 -0.966691 1.076087 -0.119266 6 6 0 0.350230 1.380345 -0.029425 7 1 0 0.881744 -0.985912 -1.406708 8 1 0 1.559826 -1.879357 -0.040634 9 1 0 1.542864 0.267401 1.347954 10 1 0 2.358908 0.548615 -0.200212 11 1 0 -2.504810 -0.454789 0.184078 12 1 0 -1.730095 1.835445 -0.270997 13 1 0 0.723949 2.397004 -0.109188 14 1 0 -0.792172 -2.317544 0.435229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1143411 4.9876049 2.6958552 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0589751162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991445 0.000941 0.002150 -0.130503 Ang= 15.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.344640845318E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0018 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 0.000103409 0.004038903 0.001727953 2 6 0.000123013 0.001794840 0.003791979 3 6 -0.006540456 0.000194204 0.003634054 4 6 -0.000280356 -0.006641989 -0.002351567 5 6 -0.004852656 -0.008614543 -0.003938535 6 6 0.007732812 0.008554929 0.000022020 7 1 0.001322341 -0.000862213 -0.002642214 8 1 -0.002348898 0.001252062 -0.002709415 9 1 0.001517600 -0.000687361 0.000755255 10 1 -0.000585552 0.000975620 0.000866194 11 1 -0.001380803 0.001653097 -0.002718164 12 1 0.000359585 -0.001603408 0.000991832 13 1 0.001296640 0.000128468 -0.000057131 14 1 0.003533321 -0.000182611 0.002627741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008614543 RMS 0.003291588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013591483 RMS 0.002183380 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.66D-03 DEPred=-9.17D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 4.0363D+00 1.3200D+00 Trust test= 8.34D-01 RLast= 4.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00571 0.00580 0.00629 0.00778 Eigenvalues --- 0.00797 0.01790 0.03572 0.04154 0.05661 Eigenvalues --- 0.06222 0.08755 0.09069 0.09470 0.11728 Eigenvalues --- 0.15579 0.15972 0.15990 0.16298 0.19704 Eigenvalues --- 0.20222 0.22098 0.28878 0.29626 0.30076 Eigenvalues --- 0.30561 0.31010 0.31362 0.31386 0.31405 Eigenvalues --- 0.31448 0.31466 0.31471 0.31577 0.32068 Eigenvalues --- 0.77314 RFO step: Lambda=-4.04942216D-03 EMin= 5.60699759D-03 Quartic linear search produced a step of 0.04425. Iteration 1 RMS(Cart)= 0.06464607 RMS(Int)= 0.00270226 Iteration 2 RMS(Cart)= 0.00344646 RMS(Int)= 0.00071564 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00071562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90990 -0.00314 0.00066 -0.00361 -0.00261 2.90729 R2 2.85647 -0.00438 0.00114 -0.01329 -0.01169 2.84478 R3 2.10355 -0.00132 0.00031 -0.00440 -0.00409 2.09946 R4 2.08875 -0.00054 0.00037 -0.00203 -0.00166 2.08709 R5 2.85111 -0.00446 0.00061 -0.00585 -0.00581 2.84530 R6 2.11849 -0.00176 0.00011 -0.00574 -0.00564 2.11285 R7 2.07909 -0.00007 0.00050 -0.00051 -0.00002 2.07907 R8 2.54893 -0.00576 0.00288 -0.00386 -0.00158 2.54735 R9 2.04031 0.00140 0.00099 0.00481 0.00580 2.04611 R10 2.77758 -0.00249 0.00056 -0.00924 -0.00875 2.76884 R11 2.04793 0.00073 0.00066 0.00278 0.00345 2.05138 R12 2.55981 -0.01359 0.00428 -0.03314 -0.02846 2.53135 R13 2.05488 -0.00072 0.00053 -0.00231 -0.00179 2.05310 R14 2.05244 -0.00124 0.00042 -0.00373 -0.00331 2.04913 A1 1.92036 0.00065 0.00074 0.01101 0.01141 1.93177 A2 1.93908 -0.00058 -0.00040 -0.00731 -0.00765 1.93143 A3 1.91517 0.00002 -0.00015 0.00087 0.00084 1.91601 A4 1.88318 0.00014 0.00052 0.00347 0.00382 1.88700 A5 1.95392 -0.00057 -0.00061 -0.00900 -0.00921 1.94471 A6 1.85120 0.00030 -0.00014 0.00029 0.00010 1.85129 A7 1.94369 -0.00222 0.00010 0.00256 0.00042 1.94411 A8 1.87289 0.00098 0.00103 0.01450 0.01619 1.88907 A9 1.96930 -0.00026 -0.00116 -0.02010 -0.02090 1.94840 A10 1.85709 0.00059 0.00020 0.01124 0.01157 1.86866 A11 1.97095 0.00113 0.00006 -0.00847 -0.00761 1.96334 A12 1.84038 0.00000 -0.00007 0.00391 0.00373 1.84411 A13 2.07599 -0.00017 0.00129 0.01756 0.01591 2.09190 A14 2.04621 0.00030 -0.00033 -0.00880 -0.00766 2.03856 A15 2.16092 -0.00012 -0.00096 -0.00874 -0.00823 2.15269 A16 2.08981 0.00087 -0.00007 0.01064 0.00806 2.09786 A17 2.14411 -0.00026 -0.00094 -0.00290 -0.00268 2.14143 A18 2.04918 -0.00062 0.00104 -0.00791 -0.00567 2.04350 A19 2.10990 -0.00027 -0.00071 -0.00736 -0.00933 2.10056 A20 2.03604 0.00092 0.00142 0.00757 0.00950 2.04554 A21 2.13522 -0.00067 -0.00070 0.00118 0.00101 2.13623 A22 2.11012 0.00105 -0.00036 0.00096 -0.00007 2.11004 A23 2.03114 -0.00042 0.00101 -0.00073 0.00062 2.03176 A24 2.14112 -0.00064 -0.00064 -0.00024 -0.00055 2.14057 D1 -0.82569 0.00027 0.00043 0.02709 0.02818 -0.79750 D2 1.20018 0.00036 0.00131 0.05050 0.05213 1.25231 D3 -3.06341 0.00082 0.00125 0.05318 0.05494 -3.00847 D4 1.25868 0.00050 0.00131 0.03391 0.03545 1.29413 D5 -2.99864 0.00059 0.00219 0.05732 0.05940 -2.93924 D6 -0.97904 0.00105 0.00213 0.06000 0.06221 -0.91683 D7 -2.98298 0.00054 0.00080 0.03042 0.03152 -2.95146 D8 -0.95711 0.00064 0.00168 0.05384 0.05547 -0.90164 D9 1.06249 0.00109 0.00162 0.05651 0.05828 1.12076 D10 0.49352 0.00081 0.00138 0.04400 0.04530 0.53882 D11 -2.69025 0.00046 0.00165 0.04360 0.04521 -2.64505 D12 -1.62460 0.00104 0.00111 0.04416 0.04534 -1.57925 D13 1.47481 0.00069 0.00138 0.04376 0.04525 1.52006 D14 2.62806 0.00090 0.00131 0.04673 0.04806 2.67612 D15 -0.55572 0.00055 0.00157 0.04633 0.04797 -0.50775 D16 0.72482 -0.00132 -0.00333 -0.12709 -0.13019 0.59463 D17 -2.42737 -0.00128 -0.00321 -0.12586 -0.12868 -2.55605 D18 -1.31071 -0.00167 -0.00472 -0.15235 -0.15679 -1.46750 D19 1.82029 -0.00163 -0.00460 -0.15112 -0.15528 1.66501 D20 2.96165 -0.00261 -0.00479 -0.15943 -0.16426 2.79739 D21 -0.19053 -0.00258 -0.00467 -0.15821 -0.16276 -0.35328 D22 -0.20839 0.00066 0.00431 0.14629 0.15130 -0.05709 D23 2.94793 0.00137 0.00685 0.16004 0.16743 3.11536 D24 2.94454 0.00062 0.00418 0.14496 0.14967 3.09420 D25 -0.18233 0.00133 0.00672 0.15871 0.16580 -0.01653 D26 -0.19060 -0.00105 -0.00252 -0.07789 -0.07987 -0.27047 D27 3.01799 -0.00092 -0.00273 -0.10081 -0.10336 2.91464 D28 2.93706 -0.00172 -0.00488 -0.09088 -0.09510 2.84196 D29 -0.13753 -0.00158 -0.00508 -0.11379 -0.11859 -0.25612 D30 0.01928 0.00012 -0.00042 -0.02181 -0.02227 -0.00299 D31 -3.07742 0.00048 -0.00076 -0.02138 -0.02220 -3.09962 D32 3.08999 0.00004 -0.00011 0.00265 0.00277 3.09276 D33 -0.00670 0.00040 -0.00045 0.00309 0.00283 -0.00386 Item Value Threshold Converged? Maximum Force 0.013591 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.282764 0.001800 NO RMS Displacement 0.064463 0.001200 NO Predicted change in Energy=-2.588446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003541 -1.931853 -0.119716 2 6 0 -2.467169 -1.887800 -0.052564 3 6 0 -1.956179 -0.472032 -0.091689 4 6 0 -2.667722 0.514537 0.489251 5 6 0 -3.969917 0.225380 1.095472 6 6 0 -4.605962 -0.920558 0.818675 7 1 0 -2.147010 -2.325299 0.925279 8 1 0 -2.008992 -2.522140 -0.825946 9 1 0 -4.357730 -1.703300 -1.147627 10 1 0 -4.358370 -2.953113 0.105931 11 1 0 -2.331444 1.546489 0.509254 12 1 0 -4.401749 0.991375 1.733555 13 1 0 -5.587117 -1.155705 1.215990 14 1 0 -1.009744 -0.308235 -0.591481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538470 0.000000 3 C 2.514668 1.505670 0.000000 4 C 2.853082 2.470832 1.348000 0.000000 5 C 2.476180 2.835802 2.439442 1.465205 0.000000 6 C 1.505392 2.503807 2.837479 2.434089 1.339532 7 H 2.166454 1.118072 2.122555 2.919920 3.139733 8 H 2.196685 1.100197 2.178271 3.374178 3.884062 9 H 1.110985 2.192584 2.898012 3.233311 2.983572 10 H 1.104442 2.176386 3.459096 3.876832 3.351553 11 H 3.910291 3.482586 2.139249 1.085545 2.184850 12 H 3.484027 3.901599 3.384360 2.186896 1.086452 13 H 2.212290 3.446631 3.919329 3.441035 2.130084 14 H 3.438243 2.215749 1.082756 2.143322 3.448649 6 7 8 9 10 6 C 0.000000 7 H 2.833921 0.000000 8 H 3.466135 1.767649 0.000000 9 H 2.130880 3.093721 2.508097 0.000000 10 H 2.168083 2.440410 2.563925 1.770153 0.000000 11 H 3.369791 3.898440 4.294238 4.172795 4.951517 12 H 2.129365 4.091148 4.961968 3.945177 4.267321 13 H 1.084351 3.645106 4.340463 2.719915 2.443916 14 H 3.911043 2.768119 2.440255 3.669402 4.323779 11 12 13 14 11 H 0.000000 12 H 2.468446 0.000000 13 H 4.289607 2.506576 0.000000 14 H 2.529528 4.312827 4.993745 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238282 0.639926 0.262314 2 6 0 1.129465 -0.801327 -0.264790 3 6 0 -0.204931 -1.410770 0.074335 4 6 0 -1.308232 -0.636828 0.103427 5 6 0 -1.201980 0.806817 -0.123348 6 6 0 -0.011685 1.417246 -0.053220 7 1 0 1.203101 -0.772479 -1.380062 8 1 0 1.973313 -1.421425 0.072601 9 1 0 1.379157 0.644728 1.364321 10 1 0 2.134049 1.126629 -0.162555 11 1 0 -2.296136 -1.031925 0.318722 12 1 0 -2.125021 1.350220 -0.305241 13 1 0 0.104629 2.488237 -0.176779 14 1 0 -0.218608 -2.474361 0.276689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0981860 5.0499039 2.7056523 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2353274963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992092 0.001546 0.004088 -0.125435 Ang= 14.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.321659194034E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0016 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 0.000055801 -0.000066301 0.000874610 2 6 0.001507198 0.000813670 0.004890018 3 6 -0.005345572 0.002596182 0.001252995 4 6 0.004453706 -0.003549062 -0.003258049 5 6 0.000174805 0.005107738 -0.000601903 6 6 -0.002749337 -0.003842170 -0.001954690 7 1 0.000721708 -0.000642922 -0.001737169 8 1 -0.000795491 0.000731327 -0.002423261 9 1 0.000763807 -0.000368055 -0.000445312 10 1 -0.000463312 -0.000314573 0.000495571 11 1 0.000523105 0.000171433 0.000285390 12 1 0.000667247 0.000040373 0.001221489 13 1 -0.000534628 -0.000773665 0.000414578 14 1 0.001020961 0.000096026 0.000985733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005345572 RMS 0.002058922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005572286 RMS 0.001108881 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.30D-03 DEPred=-2.59D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 4.0363D+00 1.6868D+00 Trust test= 8.88D-01 RLast= 5.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00569 0.00591 0.00644 0.00675 Eigenvalues --- 0.01079 0.01898 0.03492 0.04143 0.05637 Eigenvalues --- 0.06152 0.08871 0.09161 0.09403 0.11643 Eigenvalues --- 0.15593 0.15966 0.16029 0.16293 0.19920 Eigenvalues --- 0.20503 0.22091 0.28914 0.29855 0.30054 Eigenvalues --- 0.30690 0.31265 0.31343 0.31381 0.31408 Eigenvalues --- 0.31444 0.31465 0.31476 0.31980 0.34328 Eigenvalues --- 0.77840 RFO step: Lambda=-1.48675202D-03 EMin= 4.74947774D-03 Quartic linear search produced a step of 0.19483. Iteration 1 RMS(Cart)= 0.04382890 RMS(Int)= 0.00163981 Iteration 2 RMS(Cart)= 0.00162291 RMS(Int)= 0.00068847 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00068847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90729 0.00026 -0.00051 0.00037 -0.00038 2.90691 R2 2.84478 -0.00025 -0.00228 -0.00137 -0.00356 2.84121 R3 2.09946 0.00009 -0.00080 0.00071 -0.00009 2.09937 R4 2.08709 0.00054 -0.00032 0.00218 0.00185 2.08895 R5 2.84530 -0.00082 -0.00113 -0.00565 -0.00712 2.83818 R6 2.11285 -0.00106 -0.00110 -0.00375 -0.00485 2.10800 R7 2.07907 0.00095 0.00000 0.00399 0.00399 2.08306 R8 2.54735 -0.00516 -0.00031 -0.01990 -0.02028 2.52707 R9 2.04611 0.00045 0.00113 0.00420 0.00533 2.05144 R10 2.76884 0.00168 -0.00170 0.00495 0.00352 2.77236 R11 2.05138 0.00033 0.00067 0.00181 0.00248 2.05387 R12 2.53135 0.00557 -0.00555 0.01693 0.01173 2.54308 R13 2.05310 0.00048 -0.00035 0.00269 0.00234 2.05543 R14 2.04913 0.00080 -0.00065 0.00206 0.00142 2.05054 A1 1.93177 0.00027 0.00222 0.01564 0.01743 1.94920 A2 1.93143 -0.00085 -0.00149 -0.01590 -0.01734 1.91408 A3 1.91601 0.00031 0.00016 0.00231 0.00262 1.91863 A4 1.88700 0.00014 0.00074 0.00050 0.00147 1.88848 A5 1.94471 -0.00003 -0.00179 -0.00292 -0.00466 1.94005 A6 1.85129 0.00013 0.00002 -0.00078 -0.00085 1.85045 A7 1.94411 0.00019 0.00008 0.00360 0.00210 1.94622 A8 1.88907 0.00071 0.00315 0.02357 0.02683 1.91590 A9 1.94840 -0.00091 -0.00407 -0.02703 -0.03097 1.91742 A10 1.86866 0.00010 0.00225 0.01370 0.01591 1.88457 A11 1.96334 -0.00021 -0.00148 -0.01495 -0.01653 1.94681 A12 1.84411 0.00021 0.00073 0.00495 0.00593 1.85004 A13 2.09190 0.00167 0.00310 0.01980 0.02191 2.11381 A14 2.03856 -0.00060 -0.00149 -0.01175 -0.01327 2.02529 A15 2.15269 -0.00108 -0.00160 -0.00846 -0.01010 2.14259 A16 2.09786 0.00022 0.00157 0.00500 0.00650 2.10436 A17 2.14143 -0.00036 -0.00052 -0.00602 -0.00652 2.13491 A18 2.04350 0.00015 -0.00111 0.00108 0.00000 2.04350 A19 2.10056 -0.00073 -0.00182 0.00050 -0.00396 2.09660 A20 2.04554 -0.00002 0.00185 0.00298 0.00152 2.04705 A21 2.13623 0.00078 0.00020 0.00197 -0.00114 2.13508 A22 2.11004 -0.00138 -0.00001 -0.00144 -0.00126 2.10878 A23 2.03176 0.00023 0.00012 -0.00443 -0.00453 2.02723 A24 2.14057 0.00116 -0.00011 0.00678 0.00645 2.14702 D1 -0.79750 0.00016 0.00549 0.04809 0.05368 -0.74382 D2 1.25231 0.00083 0.01016 0.08128 0.09161 1.34392 D3 -3.00847 0.00100 0.01070 0.08634 0.09701 -2.91145 D4 1.29413 -0.00004 0.00691 0.04854 0.05537 1.34950 D5 -2.93924 0.00062 0.01157 0.08173 0.09330 -2.84594 D6 -0.91683 0.00080 0.01212 0.08679 0.09871 -0.81813 D7 -2.95146 -0.00020 0.00614 0.03956 0.04572 -2.90573 D8 -0.90164 0.00047 0.01081 0.07276 0.08365 -0.81799 D9 1.12076 0.00064 0.01135 0.07781 0.08906 1.20982 D10 0.53882 -0.00058 0.00882 -0.00027 0.00846 0.54728 D11 -2.64505 -0.00020 0.00881 0.02361 0.03234 -2.61271 D12 -1.57925 0.00022 0.00883 0.00941 0.01822 -1.56104 D13 1.52006 0.00059 0.00882 0.03329 0.04209 1.56215 D14 2.67612 0.00000 0.00936 0.01169 0.02096 2.69708 D15 -0.50775 0.00037 0.00935 0.03557 0.04483 -0.46292 D16 0.59463 0.00038 -0.02536 -0.03162 -0.05705 0.53758 D17 -2.55605 -0.00007 -0.02507 -0.08012 -0.10513 -2.66118 D18 -1.46750 -0.00065 -0.03055 -0.07049 -0.10110 -1.56860 D19 1.66501 -0.00110 -0.03025 -0.11899 -0.14918 1.51583 D20 2.79739 -0.00085 -0.03200 -0.07673 -0.10882 2.68857 D21 -0.35328 -0.00129 -0.03171 -0.12522 -0.15691 -0.51019 D22 -0.05709 -0.00044 0.02948 -0.03051 -0.00084 -0.05793 D23 3.11536 -0.00055 0.03262 -0.03297 -0.00018 3.11518 D24 3.09420 0.00004 0.02916 0.02130 0.05053 -3.13845 D25 -0.01653 -0.00007 0.03230 0.01884 0.05120 0.03467 D26 -0.27047 0.00048 -0.01556 0.08001 0.06460 -0.20587 D27 2.91464 -0.00048 -0.02014 -0.05771 -0.07778 2.83686 D28 2.84196 0.00057 -0.01853 0.08221 0.06385 2.90581 D29 -0.25612 -0.00039 -0.02310 -0.05551 -0.07853 -0.33465 D30 -0.00299 -0.00014 -0.00434 -0.06101 -0.06519 -0.06818 D31 -3.09962 -0.00051 -0.00433 -0.08611 -0.09046 3.09311 D32 3.09276 0.00085 0.00054 0.08409 0.08465 -3.10577 D33 -0.00386 0.00048 0.00055 0.05899 0.05938 0.05552 Item Value Threshold Converged? Maximum Force 0.005572 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.180376 0.001800 NO RMS Displacement 0.043769 0.001200 NO Predicted change in Energy=-9.158792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.004632 -1.936976 -0.101229 2 6 0 -2.467782 -1.886392 -0.058788 3 6 0 -1.962822 -0.471968 -0.070143 4 6 0 -2.672793 0.519624 0.478473 5 6 0 -4.001683 0.261580 1.043939 6 6 0 -4.619522 -0.910717 0.809393 7 1 0 -2.099697 -2.375914 0.873541 8 1 0 -2.050607 -2.471859 -0.894417 9 1 0 -4.356866 -1.738283 -1.135944 10 1 0 -4.355225 -2.954712 0.150283 11 1 0 -2.315459 1.545777 0.502662 12 1 0 -4.407981 1.007572 1.723266 13 1 0 -5.581940 -1.168221 1.239379 14 1 0 -0.975637 -0.321766 -0.496030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538268 0.000000 3 C 2.513206 1.501901 0.000000 4 C 2.853898 2.473780 1.337270 0.000000 5 C 2.478925 2.860532 2.436436 1.467067 0.000000 6 C 1.503506 2.517075 2.832691 2.438265 1.345741 7 H 2.184404 1.115507 2.129386 2.978029 3.256219 8 H 2.175652 1.102308 2.164878 3.349763 3.877578 9 H 1.110937 2.179642 2.910487 3.246627 2.979513 10 H 1.105423 2.178867 3.454880 3.874183 3.356806 11 H 3.917596 3.481122 2.126911 1.086859 2.187577 12 H 3.487382 3.913453 3.374041 2.190543 1.087689 13 H 2.208193 3.449491 3.911219 3.448324 2.140034 14 H 3.455369 2.205839 1.085576 2.130242 3.445105 6 7 8 9 10 6 C 0.000000 7 H 2.915550 0.000000 8 H 3.455353 1.771240 0.000000 9 H 2.130303 3.088594 2.432139 0.000000 10 H 2.163838 2.438342 2.576007 1.770333 0.000000 11 H 3.381886 3.945094 4.261851 4.199693 4.953707 12 H 2.135356 4.183083 4.951355 3.964519 4.263420 13 H 1.085102 3.703832 4.326994 2.732752 2.425388 14 H 3.915212 2.712703 2.436630 3.721386 4.332636 11 12 13 14 11 H 0.000000 12 H 2.481569 0.000000 13 H 4.310271 2.519207 0.000000 14 H 2.506038 4.298069 4.994613 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200574 0.711232 0.244992 2 6 0 1.179110 -0.747127 -0.243879 3 6 0 -0.132824 -1.411207 0.061958 4 6 0 -1.270422 -0.709247 0.099560 5 6 0 -1.255817 0.745877 -0.086685 6 6 0 -0.090535 1.418520 -0.060476 7 1 0 1.330901 -0.777084 -1.348604 8 1 0 2.025222 -1.301438 0.194206 9 1 0 1.357406 0.734742 1.344552 10 1 0 2.061922 1.244344 -0.197539 11 1 0 -2.233514 -1.173467 0.295049 12 1 0 -2.199187 1.226094 -0.336707 13 1 0 -0.020571 2.487018 -0.236158 14 1 0 -0.102699 -2.488500 0.192372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1005387 5.0408937 2.6907641 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1742781924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 0.002219 0.001713 -0.027183 Ang= 3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.317890910594E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0016 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 -0.001051986 -0.000645794 0.000776817 2 6 -0.000312203 -0.000737490 0.001134215 3 6 0.005710055 -0.005209850 -0.000594272 4 6 -0.005855956 0.007344289 -0.000832647 5 6 0.001370857 -0.006080345 0.005912119 6 6 0.001196417 0.003032759 -0.000300020 7 1 -0.000498881 0.000272927 -0.001370745 8 1 0.000808599 -0.000277645 -0.001460026 9 1 -0.000262081 -0.000210245 -0.000621790 10 1 -0.000105440 -0.000062298 0.000449171 11 1 -0.000039127 0.000459675 0.000830574 12 1 -0.000821956 0.001141895 -0.002822162 13 1 -0.000507499 0.000817275 -0.000601500 14 1 0.000369201 0.000154844 -0.000499732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007344289 RMS 0.002468501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007614170 RMS 0.001196095 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.77D-04 DEPred=-9.16D-04 R= 4.11D-01 Trust test= 4.11D-01 RLast= 4.49D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00582 0.00591 0.00655 0.01058 Eigenvalues --- 0.01140 0.02224 0.03363 0.04074 0.05606 Eigenvalues --- 0.06069 0.09039 0.09260 0.09371 0.11673 Eigenvalues --- 0.15491 0.15940 0.16024 0.16314 0.20014 Eigenvalues --- 0.20563 0.22137 0.29142 0.29933 0.30104 Eigenvalues --- 0.30715 0.31174 0.31374 0.31400 0.31443 Eigenvalues --- 0.31456 0.31470 0.31604 0.32021 0.40712 Eigenvalues --- 0.77481 RFO step: Lambda=-7.76728139D-04 EMin= 3.56238261D-03 Quartic linear search produced a step of -0.34318. Iteration 1 RMS(Cart)= 0.02448911 RMS(Int)= 0.00073986 Iteration 2 RMS(Cart)= 0.00067903 RMS(Int)= 0.00037961 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00037961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 0.00141 0.00013 0.00435 0.00428 2.91118 R2 2.84121 0.00077 0.00122 -0.00049 0.00068 2.84189 R3 2.09937 0.00062 0.00003 0.00145 0.00148 2.10085 R4 2.08895 0.00019 -0.00064 0.00205 0.00141 2.09036 R5 2.83818 0.00133 0.00244 -0.00140 0.00088 2.83906 R6 2.10800 -0.00143 0.00166 -0.00649 -0.00483 2.10318 R7 2.08306 0.00156 -0.00137 0.00632 0.00495 2.08801 R8 2.52707 0.00761 0.00696 -0.00482 0.00220 2.52927 R9 2.05144 0.00055 -0.00183 0.00391 0.00208 2.05352 R10 2.77236 -0.00012 -0.00121 0.00118 0.00020 2.77256 R11 2.05387 0.00044 -0.00085 0.00206 0.00121 2.05507 R12 2.54308 -0.00279 -0.00403 0.00374 -0.00012 2.54296 R13 2.05543 -0.00067 -0.00080 0.00019 -0.00061 2.05482 R14 2.05054 0.00002 -0.00049 0.00156 0.00107 2.05162 A1 1.94920 0.00032 -0.00598 0.01525 0.00906 1.95826 A2 1.91408 -0.00027 0.00595 -0.01605 -0.00999 1.90409 A3 1.91863 0.00018 -0.00090 0.00467 0.00378 1.92241 A4 1.88848 -0.00009 -0.00051 -0.00156 -0.00210 1.88638 A5 1.94005 -0.00021 0.00160 -0.00271 -0.00098 1.93907 A6 1.85045 0.00005 0.00029 -0.00096 -0.00068 1.84977 A7 1.94622 -0.00008 -0.00072 0.00585 0.00489 1.95111 A8 1.91590 -0.00031 -0.00921 0.01665 0.00756 1.92346 A9 1.91742 0.00052 0.01063 -0.02031 -0.00956 1.90786 A10 1.88457 0.00019 -0.00546 0.01167 0.00626 1.89083 A11 1.94681 -0.00033 0.00567 -0.01651 -0.01051 1.93630 A12 1.85004 0.00000 -0.00204 0.00380 0.00163 1.85168 A13 2.11381 -0.00119 -0.00752 0.01236 0.00476 2.11857 A14 2.02529 0.00064 0.00455 -0.00604 -0.00136 2.02394 A15 2.14259 0.00059 0.00347 -0.00613 -0.00254 2.14005 A16 2.10436 -0.00098 -0.00223 -0.00099 -0.00422 2.10015 A17 2.13491 0.00105 0.00224 0.00123 0.00209 2.13700 A18 2.04350 -0.00005 0.00000 0.00222 0.00085 2.04436 A19 2.09660 0.00102 0.00136 -0.00087 -0.00037 2.09624 A20 2.04705 -0.00082 -0.00052 0.00187 -0.00006 2.04699 A21 2.13508 0.00002 0.00039 0.00564 0.00461 2.13970 A22 2.10878 0.00102 0.00043 -0.00021 0.00034 2.10911 A23 2.02723 -0.00006 0.00155 -0.00194 -0.00041 2.02683 A24 2.14702 -0.00097 -0.00221 0.00220 -0.00004 2.14698 D1 -0.74382 0.00023 -0.01842 0.05085 0.03260 -0.71122 D2 1.34392 0.00021 -0.03144 0.08011 0.04872 1.39263 D3 -2.91145 0.00033 -0.03329 0.08261 0.04950 -2.86196 D4 1.34950 0.00014 -0.01900 0.04801 0.02908 1.37859 D5 -2.84594 0.00012 -0.03202 0.07727 0.04520 -2.80074 D6 -0.81813 0.00024 -0.03387 0.07977 0.04598 -0.77215 D7 -2.90573 0.00014 -0.01569 0.04024 0.02464 -2.88109 D8 -0.81799 0.00012 -0.02871 0.06950 0.04075 -0.77724 D9 1.20982 0.00024 -0.03056 0.07200 0.04153 1.25136 D10 0.54728 -0.00023 -0.00290 -0.03941 -0.04225 0.50503 D11 -2.61271 -0.00064 -0.01110 -0.03672 -0.04782 -2.66053 D12 -1.56104 -0.00003 -0.00625 -0.02790 -0.03405 -1.59509 D13 1.56215 -0.00044 -0.01444 -0.02522 -0.03961 1.52254 D14 2.69708 0.00009 -0.00719 -0.02431 -0.03145 2.66563 D15 -0.46292 -0.00033 -0.01538 -0.02163 -0.03701 -0.49993 D16 0.53758 -0.00085 0.01958 -0.07342 -0.05376 0.48382 D17 -2.66118 -0.00013 0.03608 -0.06996 -0.03387 -2.69505 D18 -1.56860 -0.00054 0.03470 -0.10517 -0.07036 -1.63896 D19 1.51583 0.00019 0.05120 -0.10172 -0.05047 1.46536 D20 2.68857 -0.00047 0.03735 -0.10759 -0.07021 2.61835 D21 -0.51019 0.00025 0.05385 -0.10414 -0.05032 -0.56051 D22 -0.05793 0.00095 0.00029 0.07492 0.07518 0.01724 D23 3.11518 0.00037 0.00006 -0.02037 -0.02041 3.09477 D24 -3.13845 0.00017 -0.01734 0.07117 0.05388 -3.08456 D25 0.03467 -0.00040 -0.01757 -0.02412 -0.04171 -0.00704 D26 -0.20587 -0.00122 -0.02217 -0.05937 -0.08157 -0.28744 D27 2.83686 0.00122 0.02669 0.01463 0.04119 2.87805 D28 2.90581 -0.00066 -0.02191 0.03106 0.00910 2.91491 D29 -0.33465 0.00178 0.02695 0.10506 0.13186 -0.20279 D30 -0.06818 0.00106 0.02237 0.04220 0.06457 -0.00361 D31 3.09311 0.00149 0.03104 0.03937 0.07053 -3.11954 D32 -3.10577 -0.00146 -0.02905 -0.03540 -0.06463 3.11278 D33 0.05552 -0.00103 -0.02038 -0.03823 -0.05867 -0.00315 Item Value Threshold Converged? Maximum Force 0.007614 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.069891 0.001800 NO RMS Displacement 0.024385 0.001200 NO Predicted change in Energy=-5.853802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003825 -1.943551 -0.084836 2 6 0 -2.464437 -1.887767 -0.064512 3 6 0 -1.957664 -0.473466 -0.058305 4 6 0 -2.681655 0.524105 0.463324 5 6 0 -3.991237 0.252345 1.066432 6 6 0 -4.621816 -0.909682 0.815613 7 1 0 -2.072977 -2.403947 0.840464 8 1 0 -2.067079 -2.445863 -0.931402 9 1 0 -4.360904 -1.756528 -1.120906 10 1 0 -4.351730 -2.960051 0.178419 11 1 0 -2.314136 1.546292 0.515429 12 1 0 -4.423225 1.030195 1.691491 13 1 0 -5.599823 -1.151306 1.220333 14 1 0 -0.962137 -0.323030 -0.467158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540532 0.000000 3 C 2.519649 1.502367 0.000000 4 C 2.852707 2.478491 1.338434 0.000000 5 C 2.479423 2.861859 2.434596 1.467174 0.000000 6 C 1.503864 2.526966 2.837557 2.438048 1.345677 7 H 2.190050 1.112953 2.132567 3.014334 3.284307 8 H 2.172551 1.104927 2.159774 3.338214 3.869633 9 H 1.111722 2.174805 2.924198 3.245142 2.992770 10 H 1.106170 2.184189 3.459870 3.874230 3.352314 11 H 3.923567 3.485927 2.129710 1.087499 2.188738 12 H 3.489184 3.928728 3.376651 2.190340 1.087365 13 H 2.208694 3.467542 3.919146 3.449024 2.140437 14 H 3.467582 2.206226 1.086676 2.130769 3.443603 6 7 8 9 10 6 C 0.000000 7 H 2.954663 0.000000 8 H 3.455228 1.772371 0.000000 9 H 2.129631 3.082327 2.402651 0.000000 10 H 2.164019 2.437267 2.591471 1.771101 0.000000 11 H 3.383387 3.970919 4.253430 4.216097 4.957065 12 H 2.137691 4.247499 4.951159 3.959708 4.268087 13 H 1.085669 3.761922 4.334296 2.717096 2.432053 14 H 3.922106 2.697046 2.437794 3.746187 4.342809 11 12 13 14 11 H 0.000000 12 H 2.469359 0.000000 13 H 4.309254 2.522959 0.000000 14 H 2.507538 4.297687 5.004178 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167854 0.767736 0.235220 2 6 0 1.214988 -0.698665 -0.234552 3 6 0 -0.072640 -1.417720 0.051946 4 6 0 -1.237376 -0.761726 0.118797 5 6 0 -1.286100 0.686702 -0.109856 6 6 0 -0.156590 1.416417 -0.059174 7 1 0 1.405900 -0.745442 -1.330010 8 1 0 2.068188 -1.209443 0.247131 9 1 0 1.332709 0.803103 1.334082 10 1 0 2.000346 1.339363 -0.216236 11 1 0 -2.184660 -1.270099 0.282694 12 1 0 -2.261871 1.129662 -0.294302 13 1 0 -0.140814 2.492655 -0.201091 14 1 0 -0.000614 -2.496258 0.163448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0883657 5.0361809 2.6824233 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0943117231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.000988 0.000760 -0.022201 Ang= 2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.315112536534E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0016 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 -0.000307027 -0.000213727 0.000712576 2 6 -0.000937913 -0.000422347 -0.000260356 3 6 0.003969281 -0.003587841 -0.002244399 4 6 -0.000794120 0.003125604 0.007964852 5 6 -0.003856106 -0.001296299 -0.004332470 6 6 0.002460826 0.002145005 0.000836240 7 1 -0.000702217 0.000304002 -0.000621173 8 1 0.000790928 -0.000260170 -0.000509509 9 1 -0.000698079 -0.000240096 -0.000288314 10 1 0.000464626 0.000383827 0.000511245 11 1 -0.001056952 0.000305330 -0.001241997 12 1 0.000630789 -0.000623655 0.000057480 13 1 0.000319898 0.000337549 0.000181119 14 1 -0.000283935 0.000042819 -0.000765294 ------------------------------------------------------------------- Cartesian Forces: Max 0.007964852 RMS 0.001973581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762669 RMS 0.000978997 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.78D-04 DEPred=-5.85D-04 R= 4.75D-01 Trust test= 4.75D-01 RLast= 3.11D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00579 0.00591 0.00660 0.01069 Eigenvalues --- 0.02172 0.02513 0.03525 0.04163 0.05591 Eigenvalues --- 0.06032 0.09196 0.09294 0.09453 0.11793 Eigenvalues --- 0.15553 0.15943 0.16042 0.16317 0.20213 Eigenvalues --- 0.20846 0.22078 0.29076 0.29931 0.30083 Eigenvalues --- 0.30680 0.31001 0.31369 0.31399 0.31439 Eigenvalues --- 0.31456 0.31469 0.31509 0.32027 0.45751 Eigenvalues --- 0.77006 RFO step: Lambda=-4.33654933D-04 EMin= 2.32515596D-03 Quartic linear search produced a step of -0.32720. Iteration 1 RMS(Cart)= 0.02583047 RMS(Int)= 0.00041755 Iteration 2 RMS(Cart)= 0.00044978 RMS(Int)= 0.00016470 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91118 0.00013 -0.00140 0.00429 0.00291 2.91409 R2 2.84189 -0.00023 -0.00022 -0.00090 -0.00116 2.84074 R3 2.10085 0.00045 -0.00049 0.00143 0.00095 2.10180 R4 2.09036 -0.00038 -0.00046 0.00055 0.00009 2.09045 R5 2.83906 0.00056 -0.00029 0.00189 0.00168 2.84075 R6 2.10318 -0.00089 0.00158 -0.00721 -0.00563 2.09755 R7 2.08801 0.00082 -0.00162 0.00615 0.00453 2.09254 R8 2.52927 0.00576 -0.00072 0.01134 0.01067 2.53994 R9 2.05352 0.00003 -0.00068 0.00219 0.00151 2.05503 R10 2.77256 -0.00050 -0.00007 -0.00086 -0.00096 2.77160 R11 2.05507 -0.00013 -0.00040 0.00159 0.00120 2.05627 R12 2.54296 -0.00333 0.00004 -0.00680 -0.00683 2.53613 R13 2.05482 -0.00066 0.00020 -0.00206 -0.00186 2.05296 R14 2.05162 -0.00030 -0.00035 0.00077 0.00042 2.05204 A1 1.95826 0.00034 -0.00296 0.01311 0.00982 1.96808 A2 1.90409 0.00046 0.00327 -0.00656 -0.00327 1.90082 A3 1.92241 -0.00045 -0.00124 0.00012 -0.00095 1.92146 A4 1.88638 -0.00054 0.00069 -0.00441 -0.00360 1.88278 A5 1.93907 0.00011 0.00032 -0.00256 -0.00216 1.93690 A6 1.84977 0.00008 0.00022 -0.00076 -0.00058 1.84918 A7 1.95111 0.00029 -0.00160 0.01022 0.00838 1.95949 A8 1.92346 -0.00053 -0.00247 0.00292 0.00048 1.92394 A9 1.90786 0.00044 0.00313 -0.00748 -0.00424 1.90362 A10 1.89083 -0.00023 -0.00205 0.00374 0.00179 1.89262 A11 1.93630 -0.00002 0.00344 -0.01083 -0.00732 1.92898 A12 1.85168 0.00002 -0.00053 0.00110 0.00052 1.85220 A13 2.11857 -0.00136 -0.00156 0.00496 0.00326 2.12182 A14 2.02394 0.00059 0.00044 -0.00007 0.00047 2.02440 A15 2.14005 0.00079 0.00083 -0.00454 -0.00361 2.13644 A16 2.10015 -0.00042 0.00138 0.00191 0.00287 2.10302 A17 2.13700 0.00068 -0.00068 0.00255 0.00186 2.13886 A18 2.04436 -0.00016 -0.00028 -0.00277 -0.00306 2.04130 A19 2.09624 0.00081 0.00012 0.00510 0.00537 2.10161 A20 2.04699 -0.00053 0.00002 -0.00593 -0.00518 2.04181 A21 2.13970 -0.00025 -0.00151 0.00077 -0.00001 2.13969 A22 2.10911 0.00105 -0.00011 0.00807 0.00758 2.11670 A23 2.02683 -0.00015 0.00013 -0.00147 -0.00115 2.02568 A24 2.14698 -0.00091 0.00001 -0.00655 -0.00635 2.14063 D1 -0.71122 0.00070 -0.01067 0.06156 0.05086 -0.66036 D2 1.39263 0.00025 -0.01594 0.07505 0.05908 1.45171 D3 -2.86196 0.00023 -0.01619 0.07369 0.05751 -2.80445 D4 1.37859 0.00054 -0.00952 0.05994 0.05036 1.42895 D5 -2.80074 0.00009 -0.01479 0.07344 0.05858 -2.74217 D6 -0.77215 0.00007 -0.01504 0.07208 0.05701 -0.71514 D7 -2.88109 0.00065 -0.00806 0.05532 0.04725 -2.83385 D8 -0.77724 0.00019 -0.01333 0.06881 0.05547 -0.72177 D9 1.25136 0.00017 -0.01359 0.06745 0.05390 1.30525 D10 0.50503 0.00017 0.01383 -0.03681 -0.02312 0.48191 D11 -2.66053 0.00007 0.01565 -0.03444 -0.01888 -2.67941 D12 -1.59509 -0.00025 0.01114 -0.03380 -0.02271 -1.61779 D13 1.52254 -0.00035 0.01296 -0.03144 -0.01846 1.50408 D14 2.66563 -0.00009 0.01029 -0.02890 -0.01872 2.64691 D15 -0.49993 -0.00018 0.01211 -0.02653 -0.01448 -0.51441 D16 0.48382 -0.00053 0.01759 -0.04157 -0.02403 0.45979 D17 -2.69505 -0.00021 0.01108 -0.03151 -0.02042 -2.71547 D18 -1.63896 0.00010 0.02302 -0.05423 -0.03124 -1.67020 D19 1.46536 0.00042 0.01651 -0.04417 -0.02763 1.43773 D20 2.61835 0.00022 0.02297 -0.05174 -0.02885 2.58951 D21 -0.56051 0.00054 0.01647 -0.04167 -0.02524 -0.58575 D22 0.01724 -0.00094 -0.02460 -0.00797 -0.03257 -0.01533 D23 3.09477 0.00092 0.00668 0.02412 0.03091 3.12568 D24 -3.08456 -0.00127 -0.01763 -0.01883 -0.03652 -3.12108 D25 -0.00704 0.00059 0.01365 0.01326 0.02696 0.01993 D26 -0.28744 0.00169 0.02669 0.03670 0.06338 -0.22405 D27 2.87805 0.00058 -0.01348 0.03975 0.02630 2.90434 D28 2.91491 -0.00011 -0.00298 0.00610 0.00319 2.91810 D29 -0.20279 -0.00122 -0.04314 0.00914 -0.03390 -0.23669 D30 -0.00361 -0.00102 -0.02113 -0.01074 -0.03196 -0.03557 D31 -3.11954 -0.00093 -0.02308 -0.01336 -0.03658 3.12706 D32 3.11278 0.00015 0.02115 -0.01404 0.00720 3.11998 D33 -0.00315 0.00024 0.01920 -0.01666 0.00258 -0.00057 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.079776 0.001800 NO RMS Displacement 0.025753 0.001200 NO Predicted change in Energy=-3.196978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003471 -1.950750 -0.071084 2 6 0 -2.462659 -1.888697 -0.076204 3 6 0 -1.949268 -0.476186 -0.044175 4 6 0 -2.671253 0.522999 0.491467 5 6 0 -4.002852 0.263271 1.048685 6 6 0 -4.624924 -0.901210 0.807569 7 1 0 -2.053704 -2.430886 0.801766 8 1 0 -2.082168 -2.419859 -0.970217 9 1 0 -4.374059 -1.791424 -1.107579 10 1 0 -4.342073 -2.962664 0.220634 11 1 0 -2.309210 1.548164 0.536102 12 1 0 -4.440701 1.044249 1.663975 13 1 0 -5.604613 -1.136837 1.212353 14 1 0 -0.951692 -0.322426 -0.448906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542070 0.000000 3 C 2.528797 1.503258 0.000000 4 C 2.865432 2.486371 1.344078 0.000000 5 C 2.481083 2.875507 2.440973 1.466665 0.000000 6 C 1.503252 2.536055 2.839938 2.438262 1.342060 7 H 2.189518 1.109975 2.132457 3.033659 3.334461 8 H 2.172535 1.107323 2.157100 3.338256 3.868356 9 H 1.112224 2.174085 2.956399 3.288321 3.001507 10 H 1.106219 2.184883 3.460955 3.874898 3.347745 11 H 3.934665 3.494350 2.136416 1.088131 2.186804 12 H 3.488784 3.942467 3.381824 2.185731 1.086379 13 H 2.207559 3.478153 3.921336 3.446642 2.133713 14 H 3.479590 2.207970 1.087477 2.134464 3.448970 6 7 8 9 10 6 C 0.000000 7 H 2.991841 0.000000 8 H 3.454334 1.772246 0.000000 9 H 2.126783 3.072223 2.380454 0.000000 10 H 2.161965 2.420151 2.611500 1.771151 0.000000 11 H 3.381664 3.996085 4.250382 4.256541 4.957784 12 H 2.133583 4.303222 4.949918 3.965727 4.260083 13 H 1.085893 3.801592 4.337900 2.706443 2.431287 14 H 3.925092 2.687790 2.439050 3.782116 4.349002 11 12 13 14 11 H 0.000000 12 H 2.463591 0.000000 13 H 4.304211 2.513124 0.000000 14 H 2.512410 4.301773 5.007267 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136635 0.823966 0.217097 2 6 0 1.250966 -0.651436 -0.216607 3 6 0 -0.011736 -1.422751 0.048799 4 6 0 -1.210067 -0.815928 0.096925 5 6 0 -1.317891 0.634586 -0.091461 6 6 0 -0.221224 1.407446 -0.057740 7 1 0 1.480660 -0.716218 -1.300622 8 1 0 2.107874 -1.117272 0.307673 9 1 0 1.322945 0.893443 1.311403 10 1 0 1.930697 1.424454 -0.265189 11 1 0 -2.135401 -1.360571 0.273421 12 1 0 -2.311655 1.036190 -0.268567 13 1 0 -0.257446 2.482591 -0.205768 14 1 0 0.102235 -2.497917 0.165565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836293 5.0168757 2.6643245 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9814623339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.001620 0.000447 -0.021576 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.311968487738E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0016 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 0.000419453 0.000282318 -0.000058396 2 6 -0.001347839 0.000965979 -0.001495038 3 6 -0.000282059 0.001330852 0.001316765 4 6 0.000499352 -0.001004575 -0.000453203 5 6 0.001224772 0.000359503 -0.000190773 6 6 0.000649016 -0.001283400 0.000292236 7 1 -0.000277683 -0.000102190 0.000419622 8 1 0.000497458 -0.000022451 0.000303002 9 1 -0.000716451 -0.000307634 -0.000160503 10 1 0.000584718 0.000340884 0.000503066 11 1 -0.000044603 -0.000757115 0.000037899 12 1 -0.000219048 0.000257312 -0.000057929 13 1 -0.000327169 0.000148596 -0.000487179 14 1 -0.000659918 -0.000208077 0.000030431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495038 RMS 0.000647350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076526 RMS 0.000411776 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.14D-04 DEPred=-3.20D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.0363D+00 6.4619D-01 Trust test= 9.83D-01 RLast= 2.15D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00574 0.00604 0.00630 0.00982 Eigenvalues --- 0.01967 0.02660 0.03570 0.04024 0.05581 Eigenvalues --- 0.05983 0.09287 0.09356 0.09543 0.11855 Eigenvalues --- 0.15560 0.15960 0.16056 0.16351 0.20306 Eigenvalues --- 0.20926 0.22061 0.29130 0.29896 0.30282 Eigenvalues --- 0.30686 0.31029 0.31278 0.31395 0.31433 Eigenvalues --- 0.31444 0.31457 0.31629 0.32188 0.55382 Eigenvalues --- 0.78144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.13555859D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03684 -0.03684 Iteration 1 RMS(Cart)= 0.02080834 RMS(Int)= 0.00025537 Iteration 2 RMS(Cart)= 0.00028488 RMS(Int)= 0.00005561 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91409 -0.00095 0.00011 -0.00131 -0.00124 2.91285 R2 2.84074 -0.00083 -0.00004 -0.00235 -0.00238 2.83835 R3 2.10180 0.00034 0.00003 0.00148 0.00152 2.10332 R4 2.09045 -0.00036 0.00000 -0.00119 -0.00118 2.08927 R5 2.84075 -0.00040 0.00006 -0.00013 -0.00010 2.84065 R6 2.09755 0.00028 -0.00021 -0.00132 -0.00153 2.09602 R7 2.09254 -0.00006 0.00017 0.00149 0.00166 2.09420 R8 2.53994 -0.00208 0.00039 -0.00273 -0.00234 2.53760 R9 2.05503 -0.00065 0.00006 -0.00194 -0.00188 2.05315 R10 2.77160 -0.00072 -0.00004 -0.00274 -0.00275 2.76885 R11 2.05627 -0.00073 0.00004 -0.00199 -0.00194 2.05433 R12 2.53613 0.00058 -0.00025 0.00202 0.00180 2.53793 R13 2.05296 0.00024 -0.00007 0.00014 0.00007 2.05303 R14 2.05204 0.00008 0.00002 0.00076 0.00078 2.05282 A1 1.96808 -0.00049 0.00036 0.00218 0.00236 1.97044 A2 1.90082 0.00055 -0.00012 0.00738 0.00728 1.90810 A3 1.92146 -0.00012 -0.00003 -0.00645 -0.00642 1.91504 A4 1.88278 -0.00002 -0.00013 0.00060 0.00050 1.88328 A5 1.93690 0.00017 -0.00008 -0.00422 -0.00427 1.93263 A6 1.84918 -0.00003 -0.00002 0.00089 0.00086 1.85004 A7 1.95949 0.00056 0.00031 0.01031 0.01042 1.96991 A8 1.92394 -0.00051 0.00002 -0.00975 -0.00969 1.91425 A9 1.90362 0.00028 -0.00016 0.00633 0.00623 1.90985 A10 1.89262 -0.00019 0.00007 -0.00480 -0.00464 1.88799 A11 1.92898 -0.00022 -0.00027 -0.00123 -0.00155 1.92744 A12 1.85220 0.00004 0.00002 -0.00174 -0.00173 1.85046 A13 2.12182 0.00009 0.00012 0.00167 0.00165 2.12348 A14 2.02440 -0.00019 0.00002 -0.00071 -0.00064 2.02377 A15 2.13644 0.00011 -0.00013 -0.00076 -0.00083 2.13561 A16 2.10302 0.00002 0.00011 0.00083 0.00083 2.10386 A17 2.13886 -0.00017 0.00007 0.00004 0.00011 2.13898 A18 2.04130 0.00015 -0.00011 -0.00087 -0.00097 2.04033 A19 2.10161 0.00002 0.00020 0.00258 0.00271 2.10432 A20 2.04181 0.00001 -0.00019 -0.00305 -0.00324 2.03857 A21 2.13969 -0.00003 0.00000 0.00060 0.00060 2.14029 A22 2.11670 -0.00008 0.00028 0.00424 0.00434 2.12104 A23 2.02568 -0.00006 -0.00004 -0.00213 -0.00228 2.02340 A24 2.14063 0.00013 -0.00023 -0.00265 -0.00299 2.13764 D1 -0.66036 0.00018 0.00187 0.03441 0.03629 -0.62407 D2 1.45171 -0.00004 0.00218 0.02845 0.03058 1.48229 D3 -2.80445 -0.00012 0.00212 0.02451 0.02659 -2.77786 D4 1.42895 0.00021 0.00186 0.04155 0.04343 1.47237 D5 -2.74217 -0.00001 0.00216 0.03559 0.03772 -2.70445 D6 -0.71514 -0.00009 0.00210 0.03165 0.03372 -0.68141 D7 -2.83385 0.00041 0.00174 0.04324 0.04501 -2.78883 D8 -0.72177 0.00019 0.00204 0.03728 0.03931 -0.68247 D9 1.30525 0.00011 0.00199 0.03334 0.03531 1.34056 D10 0.48191 0.00001 -0.00085 -0.02141 -0.02229 0.45962 D11 -2.67941 -0.00018 -0.00070 -0.05120 -0.05191 -2.73131 D12 -1.61779 -0.00035 -0.00084 -0.03238 -0.03322 -1.65101 D13 1.50408 -0.00054 -0.00068 -0.06217 -0.06284 1.44124 D14 2.64691 -0.00039 -0.00069 -0.03151 -0.03223 2.61468 D15 -0.51441 -0.00058 -0.00053 -0.06129 -0.06185 -0.57625 D16 0.45979 -0.00022 -0.00089 -0.02287 -0.02382 0.43597 D17 -2.71547 -0.00013 -0.00075 -0.01623 -0.01703 -2.73250 D18 -1.67020 0.00020 -0.00115 -0.01396 -0.01512 -1.68532 D19 1.43773 0.00028 -0.00102 -0.00732 -0.00833 1.42940 D20 2.58951 0.00038 -0.00106 -0.00841 -0.00953 2.57998 D21 -0.58575 0.00047 -0.00093 -0.00177 -0.00274 -0.58848 D22 -0.01533 0.00029 -0.00120 -0.00289 -0.00413 -0.01946 D23 3.12568 0.00012 0.00114 0.00307 0.00420 3.12987 D24 -3.12108 0.00020 -0.00135 -0.00996 -0.01137 -3.13244 D25 0.01993 0.00004 0.00099 -0.00401 -0.00304 0.01689 D26 -0.22405 0.00014 0.00233 0.02027 0.02261 -0.20144 D27 2.90434 0.00001 0.00097 0.03047 0.03145 2.93579 D28 2.91810 0.00029 0.00012 0.01463 0.01474 2.93283 D29 -0.23669 0.00016 -0.00125 0.02484 0.02357 -0.21312 D30 -0.03557 -0.00036 -0.00118 -0.00702 -0.00818 -0.04375 D31 3.12706 -0.00016 -0.00135 0.02474 0.02338 -3.13274 D32 3.11998 -0.00023 0.00027 -0.01779 -0.01752 3.10246 D33 -0.00057 -0.00003 0.00010 0.01397 0.01405 0.01347 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.071210 0.001800 NO RMS Displacement 0.020786 0.001200 NO Predicted change in Energy=-9.034186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003760 -1.957298 -0.062599 2 6 0 -2.464328 -1.884229 -0.090286 3 6 0 -1.945380 -0.474444 -0.037092 4 6 0 -2.664400 0.521422 0.505564 5 6 0 -4.001706 0.265058 1.046610 6 6 0 -4.623422 -0.901035 0.807059 7 1 0 -2.048447 -2.438857 0.775552 8 1 0 -2.086986 -2.401546 -0.994778 9 1 0 -4.397454 -1.824648 -1.095187 10 1 0 -4.323723 -2.965749 0.258317 11 1 0 -2.298929 1.543735 0.561237 12 1 0 -4.448485 1.055354 1.643370 13 1 0 -5.617583 -1.120620 1.185854 14 1 0 -0.948044 -0.319398 -0.439236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541413 0.000000 3 C 2.537013 1.503207 0.000000 4 C 2.874151 2.486407 1.342838 0.000000 5 C 2.483790 2.876716 2.439211 1.465210 0.000000 6 C 1.501991 2.536451 2.840155 2.439683 1.343015 7 H 2.181203 1.109164 2.128364 3.035711 3.346618 8 H 2.177231 1.108201 2.156603 3.335892 3.865772 9 H 1.113027 2.179530 2.992538 3.327150 3.018407 10 H 1.105593 2.179119 3.456933 3.869734 3.341140 11 H 3.943711 3.493247 2.134489 1.087103 2.184045 12 H 3.490585 3.947605 3.380795 2.182349 1.086417 13 H 2.205241 3.486351 3.924056 3.446794 2.133202 14 H 3.487402 2.206713 1.086480 2.132019 3.445893 6 7 8 9 10 6 C 0.000000 7 H 2.999398 0.000000 8 H 3.454222 1.771142 0.000000 9 H 2.126655 3.065086 2.383517 0.000000 10 H 2.157308 2.392077 2.625179 1.771869 0.000000 11 H 3.382396 3.996212 4.246333 4.300413 4.952474 12 H 2.134825 4.326985 4.948399 3.974508 4.254786 13 H 1.086305 3.826856 4.342930 2.680955 2.436985 14 H 3.924278 2.679310 2.437449 3.820272 4.345683 11 12 13 14 11 H 0.000000 12 H 2.455631 0.000000 13 H 4.301442 2.512165 0.000000 14 H 2.509403 4.298870 5.008739 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190465 0.755583 0.204112 2 6 0 1.207962 -0.731397 -0.201523 3 6 0 -0.104666 -1.420319 0.047521 4 6 0 -1.261445 -0.739592 0.088620 5 6 0 -1.275968 0.715078 -0.086208 6 6 0 -0.131724 1.417696 -0.059327 7 1 0 1.446511 -0.821296 -1.280994 8 1 0 2.025710 -1.250684 0.336751 9 1 0 1.406094 0.843042 1.292544 10 1 0 2.007044 1.292886 -0.312454 11 1 0 -2.219792 -1.224367 0.257013 12 1 0 -2.245632 1.180360 -0.239719 13 1 0 -0.107218 2.497281 -0.177456 14 1 0 -0.060469 -2.499509 0.165145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830774 5.0156701 2.6565843 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9599982331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 0.001172 -0.000343 0.031566 Ang= 3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.311015486064E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0016 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 0.000777232 0.000417721 -0.000294940 2 6 -0.000418406 0.000767432 -0.001313285 3 6 -0.000541378 0.000187459 0.000110234 4 6 -0.000015543 -0.000450266 -0.000476210 5 6 0.000084796 -0.000648290 0.000053303 6 6 -0.000212821 0.001362686 -0.000967845 7 1 0.000458129 -0.000594368 0.000894784 8 1 -0.000148568 0.000285508 0.000485273 9 1 -0.000149518 -0.000239679 0.000323405 10 1 0.000088003 -0.000327676 0.000301683 11 1 0.000310174 -0.000174086 0.000214785 12 1 -0.000369978 -0.000056445 0.000365473 13 1 0.000115997 -0.000240115 0.000310896 14 1 0.000021881 -0.000289880 -0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362686 RMS 0.000492460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167472 RMS 0.000269215 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.53D-05 DEPred=-9.03D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.0363D+00 5.2505D-01 Trust test= 1.05D+00 RLast= 1.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00548 0.00580 0.00730 0.00897 Eigenvalues --- 0.02662 0.02885 0.03306 0.03987 0.05570 Eigenvalues --- 0.05962 0.09355 0.09455 0.09599 0.11793 Eigenvalues --- 0.15737 0.15986 0.16058 0.16440 0.20415 Eigenvalues --- 0.21017 0.22149 0.29140 0.30006 0.30267 Eigenvalues --- 0.30753 0.31129 0.31377 0.31429 0.31442 Eigenvalues --- 0.31445 0.31608 0.31934 0.34081 0.55799 Eigenvalues --- 0.78514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.41875942D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05122 0.07622 -0.12743 Iteration 1 RMS(Cart)= 0.02187802 RMS(Int)= 0.00030479 Iteration 2 RMS(Cart)= 0.00033404 RMS(Int)= 0.00011207 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91285 -0.00053 0.00031 -0.00174 -0.00152 2.91133 R2 2.83835 0.00003 -0.00027 -0.00024 -0.00056 2.83780 R3 2.10332 -0.00028 0.00020 0.00037 0.00057 2.10389 R4 2.08927 0.00036 -0.00005 0.00077 0.00072 2.08999 R5 2.84065 -0.00067 0.00021 -0.00257 -0.00238 2.83827 R6 2.09602 0.00117 -0.00080 0.00244 0.00165 2.09767 R7 2.09420 -0.00058 0.00066 -0.00018 0.00049 2.09468 R8 2.53760 -0.00044 0.00124 -0.00034 0.00096 2.53855 R9 2.05315 -0.00002 0.00010 -0.00017 -0.00008 2.05307 R10 2.76885 0.00020 -0.00026 -0.00027 -0.00046 2.76839 R11 2.05433 -0.00005 0.00005 -0.00087 -0.00081 2.05351 R12 2.53793 -0.00075 -0.00078 -0.00118 -0.00193 2.53600 R13 2.05303 0.00031 -0.00023 0.00125 0.00102 2.05405 R14 2.05282 0.00005 0.00009 0.00053 0.00062 2.05344 A1 1.97044 0.00004 0.00137 0.00611 0.00703 1.97748 A2 1.90810 0.00019 -0.00004 0.00398 0.00400 1.91210 A3 1.91504 -0.00015 -0.00045 -0.00596 -0.00623 1.90881 A4 1.88328 -0.00009 -0.00043 0.00025 -0.00008 1.88319 A5 1.93263 0.00003 -0.00049 -0.00412 -0.00447 1.92816 A6 1.85004 -0.00001 -0.00003 -0.00040 -0.00049 1.84955 A7 1.96991 0.00002 0.00160 0.00653 0.00774 1.97765 A8 1.91425 0.00002 -0.00044 -0.00289 -0.00324 1.91101 A9 1.90985 0.00002 -0.00022 0.00098 0.00090 1.91075 A10 1.88799 -0.00008 -0.00001 -0.00290 -0.00277 1.88521 A11 1.92744 0.00003 -0.00101 -0.00130 -0.00221 1.92523 A12 1.85046 -0.00001 -0.00002 -0.00098 -0.00106 1.84940 A13 2.12348 0.00006 0.00050 0.00246 0.00276 2.12623 A14 2.02377 -0.00032 0.00003 -0.00439 -0.00426 2.01951 A15 2.13561 0.00026 -0.00050 0.00190 0.00150 2.13711 A16 2.10386 0.00005 0.00041 -0.00046 -0.00026 2.10360 A17 2.13898 -0.00025 0.00024 -0.00077 -0.00056 2.13841 A18 2.04033 0.00020 -0.00044 0.00127 0.00079 2.04112 A19 2.10432 -0.00020 0.00082 0.00120 0.00183 2.10615 A20 2.03857 0.00049 -0.00083 0.00100 0.00020 2.03877 A21 2.14029 -0.00030 0.00003 -0.00213 -0.00207 2.13822 A22 2.12104 0.00008 0.00119 0.00465 0.00542 2.12646 A23 2.02340 -0.00011 -0.00026 -0.00309 -0.00336 2.02004 A24 2.13764 0.00005 -0.00096 -0.00014 -0.00111 2.13653 D1 -0.62407 0.00008 0.00834 0.03634 0.04469 -0.57939 D2 1.48229 0.00001 0.00909 0.03497 0.04402 1.52631 D3 -2.77786 0.00001 0.00869 0.03271 0.04142 -2.73644 D4 1.47237 0.00012 0.00864 0.04338 0.05201 1.52438 D5 -2.70445 0.00005 0.00940 0.04201 0.05134 -2.65311 D6 -0.68141 0.00005 0.00899 0.03976 0.04874 -0.63267 D7 -2.78883 0.00013 0.00833 0.04180 0.05017 -2.73867 D8 -0.68247 0.00005 0.00908 0.04043 0.04950 -0.63297 D9 1.34056 0.00006 0.00868 0.03817 0.04690 1.38746 D10 0.45962 -0.00021 -0.00409 -0.04300 -0.04714 0.41248 D11 -2.73131 0.00022 -0.00506 -0.01123 -0.01634 -2.74765 D12 -1.65101 -0.00040 -0.00459 -0.05201 -0.05659 -1.70760 D13 1.44124 0.00002 -0.00557 -0.02024 -0.02578 1.41546 D14 2.61468 -0.00036 -0.00404 -0.04945 -0.05356 2.56112 D15 -0.57625 0.00007 -0.00501 -0.01768 -0.02275 -0.59900 D16 0.43597 0.00007 -0.00428 -0.01433 -0.01868 0.41729 D17 -2.73250 -0.00008 -0.00347 -0.01562 -0.01913 -2.75162 D18 -1.68532 0.00009 -0.00475 -0.01287 -0.01762 -1.70294 D19 1.42940 -0.00006 -0.00395 -0.01416 -0.01808 1.41133 D20 2.57998 0.00013 -0.00416 -0.00934 -0.01359 2.56639 D21 -0.58848 -0.00001 -0.00336 -0.01063 -0.01404 -0.60252 D22 -0.01946 -0.00009 -0.00436 -0.00525 -0.00963 -0.02909 D23 3.12987 -0.00029 0.00415 -0.01040 -0.00623 3.12365 D24 -3.13244 0.00008 -0.00524 -0.00378 -0.00906 -3.14150 D25 0.01689 -0.00012 0.00328 -0.00894 -0.00566 0.01123 D26 -0.20144 -0.00001 0.00924 0.00149 0.01074 -0.19070 D27 2.93579 -0.00015 0.00496 0.02006 0.02504 2.96083 D28 2.93283 0.00017 0.00116 0.00635 0.00752 2.94036 D29 -0.21312 0.00003 -0.00311 0.02493 0.02182 -0.19130 D30 -0.04375 0.00017 -0.00449 0.02436 0.01986 -0.02389 D31 -3.13274 -0.00028 -0.00346 -0.00944 -0.01296 3.13748 D32 3.10246 0.00032 0.00002 0.00466 0.00472 3.10719 D33 0.01347 -0.00013 0.00105 -0.02913 -0.02810 -0.01463 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.081927 0.001800 NO RMS Displacement 0.021858 0.001200 NO Predicted change in Energy=-5.207312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003549 -1.961672 -0.055495 2 6 0 -2.465867 -1.879532 -0.103061 3 6 0 -1.943304 -0.473215 -0.031985 4 6 0 -2.658625 0.521260 0.519295 5 6 0 -4.003307 0.268899 1.043011 6 6 0 -4.629714 -0.890833 0.790857 7 1 0 -2.038026 -2.448202 0.748847 8 1 0 -2.097135 -2.381052 -1.020227 9 1 0 -4.413850 -1.866875 -1.086111 10 1 0 -4.306430 -2.963610 0.301671 11 1 0 -2.285078 1.539161 0.591381 12 1 0 -4.458851 1.063790 1.627905 13 1 0 -5.625109 -1.109215 1.168053 14 1 0 -0.943800 -0.321159 -0.429755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540608 0.000000 3 C 2.541784 1.501950 0.000000 4 C 2.881693 2.487626 1.343344 0.000000 5 C 2.486396 2.879750 2.439254 1.464969 0.000000 6 C 1.501697 2.541427 2.840471 2.439866 1.341993 7 H 2.178752 1.110037 2.125852 3.042292 3.366229 8 H 2.177384 1.108458 2.154097 3.332989 3.861695 9 H 1.113329 2.182014 3.026065 3.370658 3.043557 10 H 1.105977 2.174098 3.449313 3.860951 3.330253 11 H 3.953153 3.493193 2.134257 1.086672 2.183998 12 H 3.492070 3.953653 3.383134 2.182697 1.086956 13 H 2.203000 3.491407 3.924318 3.446645 2.131918 14 H 3.491907 2.202712 1.086439 2.133306 3.446417 6 7 8 9 10 6 C 0.000000 7 H 3.023907 0.000000 8 H 3.451773 1.771335 0.000000 9 H 2.126562 3.057704 2.374002 0.000000 10 H 2.154118 2.368812 2.639653 1.772090 0.000000 11 H 3.382599 3.998112 4.242721 4.352785 4.944163 12 H 2.133165 4.355138 4.945427 3.994584 4.242886 13 H 1.086636 3.851725 4.341974 2.668792 2.434813 14 H 3.924333 2.666598 2.433515 3.855034 4.338756 11 12 13 14 11 H 0.000000 12 H 2.454719 0.000000 13 H 4.301424 2.508699 0.000000 14 H 2.510486 4.302050 5.008859 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202516 0.745496 0.188275 2 6 0 1.200421 -0.748331 -0.188486 3 6 0 -0.122183 -1.419316 0.048896 4 6 0 -1.272578 -0.726352 0.079988 5 6 0 -1.268967 0.729499 -0.083158 6 6 0 -0.118495 1.419506 -0.047802 7 1 0 1.453751 -0.859565 -1.263489 8 1 0 2.002780 -1.271368 0.369487 9 1 0 1.455930 0.857498 1.266579 10 1 0 2.005865 1.263028 -0.368481 11 1 0 -2.237231 -1.202174 0.234566 12 1 0 -2.234158 1.209707 -0.222013 13 1 0 -0.082598 2.498732 -0.169295 14 1 0 -0.088630 -2.498864 0.166371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828281 5.0102881 2.6482049 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9225973043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001230 -0.000561 0.005671 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310681401129E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0016 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 0.000011516 0.000485009 -0.000950405 2 6 -0.000062730 0.000312053 -0.000961388 3 6 -0.000880025 0.001068318 0.000418874 4 6 0.000273115 -0.001259849 -0.001043456 5 6 0.000007605 0.000903120 -0.000687050 6 6 0.000425787 -0.000594257 0.000979249 7 1 0.000501310 -0.000530615 0.000670320 8 1 -0.000285065 0.000217445 0.000470777 9 1 0.000202983 -0.000143254 0.000501901 10 1 -0.000295912 -0.000459102 0.000173341 11 1 0.000320405 0.000014074 0.000189360 12 1 -0.000084900 -0.000218005 0.000533748 13 1 -0.000296883 0.000165100 -0.000428944 14 1 0.000162793 0.000039964 0.000133673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259849 RMS 0.000547401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317382 RMS 0.000263438 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.34D-05 DEPred=-5.21D-05 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0363D+00 5.6293D-01 Trust test= 6.42D-01 RLast= 1.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00538 0.00591 0.00855 0.01325 Eigenvalues --- 0.02459 0.02863 0.03257 0.03919 0.05556 Eigenvalues --- 0.05946 0.09430 0.09526 0.09699 0.11976 Eigenvalues --- 0.15741 0.15993 0.16062 0.16408 0.20496 Eigenvalues --- 0.21156 0.22192 0.29441 0.29977 0.30295 Eigenvalues --- 0.30801 0.31230 0.31379 0.31427 0.31445 Eigenvalues --- 0.31451 0.31748 0.31889 0.34792 0.56795 Eigenvalues --- 0.77957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.03242489D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75514 0.41629 -0.15055 -0.02089 Iteration 1 RMS(Cart)= 0.00824991 RMS(Int)= 0.00005214 Iteration 2 RMS(Cart)= 0.00005227 RMS(Int)= 0.00002426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91133 0.00002 0.00022 -0.00024 -0.00004 2.91128 R2 2.83780 0.00009 -0.00030 0.00046 0.00017 2.83796 R3 2.10389 -0.00055 0.00014 -0.00105 -0.00091 2.10298 R4 2.08999 0.00055 -0.00038 0.00178 0.00140 2.09139 R5 2.83827 0.00005 0.00060 -0.00077 -0.00019 2.83809 R6 2.09767 0.00098 -0.00078 0.00294 0.00215 2.09982 R7 2.09468 -0.00058 0.00026 -0.00099 -0.00073 2.09396 R8 2.53855 -0.00132 -0.00041 0.00067 0.00026 2.53881 R9 2.05307 0.00011 -0.00027 0.00087 0.00059 2.05366 R10 2.76839 0.00004 -0.00038 0.00031 -0.00005 2.76834 R11 2.05351 0.00014 -0.00011 0.00043 0.00033 2.05384 R12 2.53600 0.00028 0.00064 -0.00132 -0.00067 2.53533 R13 2.05405 0.00016 -0.00028 0.00073 0.00046 2.05451 R14 2.05344 0.00009 -0.00001 0.00030 0.00029 2.05373 A1 1.97748 -0.00018 -0.00111 0.00286 0.00167 1.97914 A2 1.91210 0.00000 0.00020 0.00047 0.00069 1.91279 A3 1.90881 0.00019 0.00041 -0.00095 -0.00051 1.90830 A4 1.88319 0.00012 0.00003 0.00044 0.00048 1.88368 A5 1.92816 -0.00006 0.00032 -0.00221 -0.00187 1.92629 A6 1.84955 -0.00008 0.00025 -0.00082 -0.00057 1.84898 A7 1.97765 -0.00005 0.00007 0.00170 0.00168 1.97933 A8 1.91101 0.00012 -0.00086 0.00102 0.00018 1.91119 A9 1.91075 -0.00008 0.00076 -0.00135 -0.00057 1.91019 A10 1.88521 -0.00002 -0.00008 -0.00031 -0.00035 1.88486 A11 1.92523 0.00008 0.00012 -0.00071 -0.00058 1.92464 A12 1.84940 -0.00004 -0.00003 -0.00045 -0.00049 1.84891 A13 2.12623 0.00019 -0.00032 0.00185 0.00147 2.12770 A14 2.01951 -0.00003 0.00094 -0.00226 -0.00128 2.01822 A15 2.13711 -0.00016 -0.00058 0.00036 -0.00020 2.13691 A16 2.10360 0.00025 0.00027 0.00052 0.00073 2.10433 A17 2.13841 -0.00031 0.00020 -0.00134 -0.00117 2.13725 A18 2.04112 0.00007 -0.00042 0.00093 0.00049 2.04161 A19 2.10615 -0.00022 0.00013 -0.00021 -0.00013 2.10602 A20 2.03877 0.00038 -0.00071 0.00235 0.00161 2.04038 A21 2.13822 -0.00015 0.00061 -0.00203 -0.00145 2.13677 A22 2.12646 -0.00002 -0.00043 0.00184 0.00139 2.12785 A23 2.02004 -0.00003 0.00041 -0.00149 -0.00107 2.01898 A24 2.13653 0.00005 -0.00037 -0.00047 -0.00083 2.13570 D1 -0.57939 -0.00003 -0.00366 0.01613 0.01248 -0.56690 D2 1.52631 -0.00001 -0.00430 0.01760 0.01328 1.53959 D3 -2.73644 -0.00004 -0.00438 0.01687 0.01248 -2.72397 D4 1.52438 0.00000 -0.00424 0.01894 0.01471 1.53909 D5 -2.65311 0.00002 -0.00488 0.02040 0.01551 -2.63760 D6 -0.63267 -0.00001 -0.00496 0.01967 0.01470 -0.61797 D7 -2.73867 0.00002 -0.00358 0.01769 0.01412 -2.72455 D8 -0.63297 0.00004 -0.00422 0.01915 0.01492 -0.61805 D9 1.38746 0.00001 -0.00430 0.01842 0.01412 1.40158 D10 0.41248 0.00006 0.00724 -0.01101 -0.00378 0.40870 D11 -2.74765 -0.00016 -0.00529 -0.01808 -0.02338 -2.77103 D12 -1.70760 0.00009 0.00769 -0.01375 -0.00607 -1.71367 D13 1.41546 -0.00014 -0.00484 -0.02083 -0.02567 1.38979 D14 2.56112 0.00015 0.00720 -0.01184 -0.00466 2.55647 D15 -0.59900 -0.00008 -0.00533 -0.01891 -0.02426 -0.62326 D16 0.41729 0.00008 -0.00001 -0.01085 -0.01089 0.40641 D17 -2.75162 -0.00004 0.00134 -0.01295 -0.01163 -2.76325 D18 -1.70294 -0.00002 0.00107 -0.01302 -0.01195 -1.71489 D19 1.41133 -0.00013 0.00242 -0.01512 -0.01269 1.39863 D20 2.56639 0.00000 0.00109 -0.01193 -0.01086 2.55554 D21 -0.60252 -0.00012 0.00244 -0.01402 -0.01160 -0.61412 D22 -0.02909 0.00001 0.00097 -0.00075 0.00020 -0.02888 D23 3.12365 -0.00023 0.00289 -0.01272 -0.00984 3.11381 D24 -3.14150 0.00014 -0.00049 0.00153 0.00101 -3.14049 D25 0.01123 -0.00010 0.00143 -0.01045 -0.00903 0.00220 D26 -0.19070 0.00000 0.00257 0.00697 0.00955 -0.18115 D27 2.96083 -0.00025 -0.00019 -0.00494 -0.00514 2.95569 D28 2.94036 0.00022 0.00075 0.01829 0.01905 2.95940 D29 -0.19130 -0.00003 -0.00201 0.00638 0.00435 -0.18694 D30 -0.02389 -0.00009 -0.00693 -0.00029 -0.00722 -0.03110 D31 3.13748 0.00015 0.00642 0.00727 0.01370 -3.13200 D32 3.10719 0.00017 -0.00401 0.01235 0.00832 3.11551 D33 -0.01463 0.00042 0.00934 0.01991 0.02924 0.01461 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.027328 0.001800 NO RMS Displacement 0.008248 0.001200 NO Predicted change in Energy=-2.287945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.002809 -1.964012 -0.050969 2 6 0 -2.465631 -1.878529 -0.107352 3 6 0 -1.943069 -0.472588 -0.031095 4 6 0 -2.658983 0.522210 0.519159 5 6 0 -4.005951 0.272062 1.037965 6 6 0 -4.629300 -0.890112 0.791414 7 1 0 -2.030866 -2.452711 0.738820 8 1 0 -2.102212 -2.373737 -1.029591 9 1 0 -4.419286 -1.879227 -1.079460 10 1 0 -4.300979 -2.964587 0.316132 11 1 0 -2.279484 1.537288 0.601792 12 1 0 -4.461390 1.064461 1.626758 13 1 0 -5.631392 -1.101421 1.155105 14 1 0 -0.941293 -0.321351 -0.424292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540585 0.000000 3 C 2.543082 1.501851 0.000000 4 C 2.883091 2.488664 1.343480 0.000000 5 C 2.487129 2.882599 2.439852 1.464942 0.000000 6 C 1.501786 2.542875 2.840191 2.439452 1.341641 7 H 2.179714 1.111177 2.126350 3.048432 3.378585 8 H 2.176659 1.108074 2.153296 3.330935 3.859956 9 H 1.112849 2.182146 3.034691 3.379519 3.046699 10 H 1.106716 2.174250 3.448241 3.859420 3.329261 11 H 3.956646 3.493615 2.133852 1.086845 2.184429 12 H 3.492379 3.956183 3.384219 2.183914 1.087197 13 H 2.202490 3.495674 3.925077 3.446131 2.131252 14 H 3.494365 2.202013 1.086753 2.133578 3.447095 6 7 8 9 10 6 C 0.000000 7 H 3.032547 0.000000 8 H 3.450127 1.771611 0.000000 9 H 2.126646 3.056072 2.369780 0.000000 10 H 2.153400 2.365184 2.644741 1.771914 0.000000 11 H 3.383765 4.000085 4.241338 4.367829 4.943169 12 H 2.132217 4.366506 4.943998 3.998836 4.239894 13 H 1.086789 3.868212 4.341290 2.658470 2.438291 14 H 3.924644 2.661333 2.434421 3.866867 4.338481 11 12 13 14 11 H 0.000000 12 H 2.456590 0.000000 13 H 4.301654 2.506473 0.000000 14 H 2.509610 4.303297 5.009994 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197673 0.755445 0.183179 2 6 0 1.207046 -0.740853 -0.183437 3 6 0 -0.112124 -1.420230 0.048500 4 6 0 -1.267696 -0.735660 0.079388 5 6 0 -1.275364 0.720685 -0.078905 6 6 0 -0.129670 1.418206 -0.049773 7 1 0 1.469570 -0.858182 -1.256763 8 1 0 2.008467 -1.254595 0.383680 9 1 0 1.457695 0.877916 1.258271 10 1 0 1.993045 1.276494 -0.383135 11 1 0 -2.229632 -1.221210 0.221342 12 1 0 -2.243044 1.194782 -0.223220 13 1 0 -0.104012 2.499531 -0.155553 14 1 0 -0.071276 -2.500302 0.161663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0824022 5.0076768 2.6451246 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9032618380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000433 0.000029 -0.003722 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310529105079E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0016 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 0.000000822 0.000169979 -0.000346588 2 6 -0.000025045 0.000236572 -0.000535516 3 6 -0.000958132 0.001130158 0.000419289 4 6 0.000626374 -0.001417169 -0.000505643 5 6 0.000758563 0.000674623 0.000398366 6 6 -0.000473037 -0.000371834 -0.000621835 7 1 0.000253047 -0.000205175 0.000279257 8 1 -0.000177658 0.000100870 0.000305285 9 1 0.000180930 -0.000062616 0.000333233 10 1 -0.000201346 -0.000236016 0.000065158 11 1 0.000071965 0.000052494 -0.000146409 12 1 -0.000102174 0.000017909 -0.000005235 13 1 0.000001008 -0.000168085 0.000178103 14 1 0.000044681 0.000078289 0.000182536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417169 RMS 0.000440957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570523 RMS 0.000240092 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.52D-05 DEPred=-2.29D-05 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 4.0363D+00 2.3880D-01 Trust test= 6.66D-01 RLast= 7.96D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00551 0.00594 0.01009 0.01845 Eigenvalues --- 0.02428 0.02867 0.03226 0.03924 0.05550 Eigenvalues --- 0.05928 0.09436 0.09540 0.09708 0.12086 Eigenvalues --- 0.15591 0.16037 0.16102 0.16378 0.20477 Eigenvalues --- 0.21140 0.22096 0.29244 0.29939 0.30216 Eigenvalues --- 0.30730 0.31167 0.31379 0.31416 0.31443 Eigenvalues --- 0.31466 0.31525 0.32252 0.33056 0.58073 Eigenvalues --- 0.77118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.32815878D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80870 0.22741 -0.02384 -0.05687 0.04459 Iteration 1 RMS(Cart)= 0.00224485 RMS(Int)= 0.00001745 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91128 0.00000 -0.00019 0.00041 0.00023 2.91152 R2 2.83796 -0.00010 -0.00003 0.00001 -0.00002 2.83794 R3 2.10298 -0.00038 0.00017 -0.00136 -0.00119 2.10179 R4 2.09139 0.00029 -0.00026 0.00130 0.00104 2.09243 R5 2.83809 0.00001 -0.00013 0.00022 0.00010 2.83819 R6 2.09982 0.00042 -0.00012 0.00154 0.00142 2.10124 R7 2.09396 -0.00036 -0.00003 -0.00096 -0.00098 2.09297 R8 2.53881 -0.00157 -0.00052 -0.00242 -0.00294 2.53587 R9 2.05366 -0.00001 -0.00021 0.00039 0.00018 2.05385 R10 2.76834 -0.00015 0.00000 -0.00046 -0.00046 2.76788 R11 2.05384 0.00006 -0.00017 0.00046 0.00029 2.05413 R12 2.53533 0.00073 0.00038 0.00095 0.00132 2.53666 R13 2.05451 0.00005 0.00003 0.00009 0.00012 2.05463 R14 2.05373 0.00009 -0.00004 0.00027 0.00023 2.05396 A1 1.97914 -0.00018 -0.00047 0.00070 0.00027 1.97941 A2 1.91279 -0.00002 0.00025 -0.00059 -0.00034 1.91244 A3 1.90830 0.00017 -0.00016 0.00116 0.00097 1.90926 A4 1.88368 0.00009 0.00007 0.00013 0.00018 1.88386 A5 1.92629 0.00000 0.00024 -0.00087 -0.00064 1.92564 A6 1.84898 -0.00006 0.00013 -0.00064 -0.00050 1.84848 A7 1.97933 0.00004 -0.00029 0.00069 0.00046 1.97979 A8 1.91119 0.00010 -0.00029 0.00094 0.00063 1.91182 A9 1.91019 -0.00011 0.00041 -0.00103 -0.00065 1.90954 A10 1.88486 -0.00008 -0.00017 -0.00012 -0.00031 1.88455 A11 1.92464 0.00006 0.00034 -0.00010 0.00022 1.92487 A12 1.84891 -0.00002 0.00001 -0.00043 -0.00041 1.84850 A13 2.12770 0.00021 -0.00031 0.00077 0.00050 2.12820 A14 2.01822 0.00002 0.00006 0.00002 0.00006 2.01828 A15 2.13691 -0.00023 0.00024 -0.00096 -0.00074 2.13616 A16 2.10433 0.00023 -0.00027 0.00082 0.00061 2.10494 A17 2.13725 -0.00023 0.00012 -0.00093 -0.00080 2.13645 A18 2.04161 0.00000 0.00006 0.00011 0.00017 2.04178 A19 2.10602 -0.00015 -0.00012 -0.00032 -0.00040 2.10562 A20 2.04038 0.00015 -0.00011 0.00091 0.00080 2.04118 A21 2.13677 0.00000 0.00021 -0.00060 -0.00039 2.13638 A22 2.12785 -0.00016 -0.00036 0.00080 0.00048 2.12833 A23 2.01898 0.00001 0.00011 -0.00065 -0.00055 2.01842 A24 2.13570 0.00015 0.00036 -0.00011 0.00025 2.13595 D1 -0.56690 0.00002 -0.00260 0.00669 0.00409 -0.56281 D2 1.53959 0.00002 -0.00321 0.00766 0.00446 1.54405 D3 -2.72397 -0.00001 -0.00313 0.00710 0.00396 -2.72000 D4 1.53909 0.00000 -0.00265 0.00689 0.00426 1.54335 D5 -2.63760 0.00000 -0.00326 0.00787 0.00462 -2.63298 D6 -0.61797 -0.00003 -0.00318 0.00731 0.00413 -0.61385 D7 -2.72455 0.00002 -0.00244 0.00645 0.00401 -2.72054 D8 -0.61805 0.00002 -0.00306 0.00743 0.00437 -0.61368 D9 1.40158 -0.00001 -0.00298 0.00686 0.00388 1.40545 D10 0.40870 -0.00012 -0.00022 -0.00659 -0.00679 0.40191 D11 -2.77103 0.00001 0.00409 -0.00551 -0.00141 -2.77244 D12 -1.71367 -0.00004 -0.00028 -0.00638 -0.00666 -1.72032 D13 1.38979 0.00009 0.00403 -0.00530 -0.00127 1.38852 D14 2.55647 -0.00003 -0.00060 -0.00523 -0.00582 2.55065 D15 -0.62326 0.00010 0.00370 -0.00415 -0.00044 -0.62370 D16 0.40641 0.00010 0.00219 -0.00203 0.00016 0.40657 D17 -2.76325 0.00002 0.00224 -0.00858 -0.00634 -2.76960 D18 -1.71489 0.00001 0.00286 -0.00358 -0.00072 -1.71562 D19 1.39863 -0.00008 0.00290 -0.01013 -0.00723 1.39140 D20 2.55554 0.00004 0.00276 -0.00295 -0.00018 2.55535 D21 -0.61412 -0.00005 0.00280 -0.00950 -0.00669 -0.62081 D22 -0.02888 0.00000 0.00101 -0.00298 -0.00196 -0.03085 D23 3.11381 0.00001 0.00033 0.00369 0.00402 3.11783 D24 -3.14049 0.00009 0.00097 0.00400 0.00497 -3.13552 D25 0.00220 0.00009 0.00028 0.01067 0.01095 0.01315 D26 -0.18115 -0.00008 -0.00399 0.00344 -0.00055 -0.18170 D27 2.95569 -0.00001 0.00110 0.00223 0.00334 2.95903 D28 2.95940 -0.00008 -0.00333 -0.00288 -0.00622 2.95318 D29 -0.18694 -0.00002 0.00176 -0.00409 -0.00233 -0.18927 D30 -0.03110 0.00007 0.00342 0.00158 0.00502 -0.02609 D31 -3.13200 -0.00006 -0.00117 0.00045 -0.00071 -3.13272 D32 3.11551 0.00001 -0.00196 0.00286 0.00091 3.11642 D33 0.01461 -0.00013 -0.00655 0.00172 -0.00482 0.00979 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.008329 0.001800 NO RMS Displacement 0.002244 0.001200 NO Predicted change in Energy=-6.767554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003115 -1.964627 -0.050602 2 6 0 -2.465955 -1.877796 -0.108728 3 6 0 -1.943790 -0.471719 -0.031249 4 6 0 -2.657979 0.521334 0.520607 5 6 0 -4.004989 0.272119 1.039059 6 6 0 -4.630193 -0.889197 0.789369 7 1 0 -2.028743 -2.453290 0.736278 8 1 0 -2.104081 -2.371503 -1.031754 9 1 0 -4.420080 -1.883246 -1.078490 10 1 0 -4.301132 -2.964737 0.319545 11 1 0 -2.278920 1.536983 0.600196 12 1 0 -4.461204 1.064828 1.626954 13 1 0 -5.632369 -1.100691 1.153083 14 1 0 -0.940097 -0.320714 -0.419884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540708 0.000000 3 C 2.543614 1.501903 0.000000 4 C 2.883691 2.487722 1.341926 0.000000 5 C 2.488052 2.882391 2.438729 1.464697 0.000000 6 C 1.501774 2.543193 2.839799 2.439561 1.342341 7 H 2.180852 1.111927 2.126720 3.048088 3.380101 8 H 2.175900 1.107554 2.153111 3.329435 3.858816 9 H 1.112221 2.181529 3.036632 3.382915 3.049904 10 H 1.107267 2.175484 3.448950 3.859154 3.329060 11 H 3.956977 3.492603 2.132116 1.086997 2.184444 12 H 3.493085 3.956343 3.383488 2.184265 1.087263 13 H 2.202206 3.496032 3.924775 3.446445 2.132129 14 H 3.495841 2.202173 1.086848 2.131827 3.445799 6 7 8 9 10 6 C 0.000000 7 H 3.035909 0.000000 8 H 3.448907 1.771526 0.000000 9 H 2.126306 3.055621 2.367368 0.000000 10 H 2.153342 2.366219 2.646690 1.771517 0.000000 11 H 3.383877 4.000423 4.239115 4.370414 4.943034 12 H 2.132679 4.368905 4.942988 4.001532 4.239379 13 H 1.086911 3.871610 4.340195 2.657434 2.437549 14 H 3.924572 2.658899 2.436181 3.871117 4.339835 11 12 13 14 11 H 0.000000 12 H 2.457545 0.000000 13 H 4.302165 2.507120 0.000000 14 H 2.506800 4.302031 5.009990 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208654 0.739319 0.181705 2 6 0 1.196434 -0.757701 -0.182387 3 6 0 -0.132454 -1.417981 0.049562 4 6 0 -1.277276 -0.718468 0.078341 5 6 0 -1.265614 0.737618 -0.079821 6 6 0 -0.110132 1.420058 -0.047913 7 1 0 1.458429 -0.881495 -1.255894 8 1 0 1.989790 -1.281223 0.386110 9 1 0 1.473908 0.859601 1.255115 10 1 0 2.009371 1.249696 -0.387864 11 1 0 -2.245266 -1.191046 0.224043 12 1 0 -2.226718 1.225493 -0.222636 13 1 0 -0.069394 2.500998 -0.154137 14 1 0 -0.107803 -2.499091 0.158336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828927 5.0078998 2.6448372 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9042526322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000117 -0.000084 0.006906 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310479459358E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0016 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 0.000030684 0.000142023 -0.000092761 2 6 -0.000018587 0.000034919 -0.000167913 3 6 0.000299490 -0.000458780 0.000136722 4 6 -0.000419670 0.000194917 -0.000147330 5 6 -0.000072278 0.000004158 0.000018993 6 6 0.000058130 0.000124629 -0.000027320 7 1 0.000042392 -0.000013426 0.000030609 8 1 -0.000047600 0.000012193 0.000096130 9 1 0.000062191 -0.000036955 0.000054049 10 1 -0.000032460 -0.000012462 0.000004220 11 1 0.000077311 0.000080069 0.000112112 12 1 -0.000018390 -0.000061818 0.000022362 13 1 0.000032717 -0.000031201 0.000069163 14 1 0.000006068 0.000021736 -0.000109037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458780 RMS 0.000130221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417400 RMS 0.000067137 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -4.96D-06 DEPred=-6.77D-06 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 4.0363D+00 8.0378D-02 Trust test= 7.34D-01 RLast= 2.68D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00551 0.00740 0.01080 0.01863 Eigenvalues --- 0.02370 0.02762 0.03182 0.03937 0.05552 Eigenvalues --- 0.05909 0.09435 0.09544 0.09719 0.11882 Eigenvalues --- 0.15200 0.16032 0.16106 0.16347 0.20478 Eigenvalues --- 0.21086 0.21679 0.27688 0.29711 0.30052 Eigenvalues --- 0.30478 0.30895 0.31338 0.31400 0.31439 Eigenvalues --- 0.31448 0.31504 0.32180 0.33046 0.62976 Eigenvalues --- 0.77400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.18310076D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77535 0.23500 -0.00206 -0.07713 0.06884 Iteration 1 RMS(Cart)= 0.00226935 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91152 -0.00004 0.00002 -0.00013 -0.00010 2.91141 R2 2.83794 0.00002 0.00017 -0.00019 -0.00002 2.83792 R3 2.10179 -0.00008 0.00016 -0.00055 -0.00039 2.10140 R4 2.09243 0.00002 -0.00013 0.00030 0.00017 2.09260 R5 2.83819 -0.00011 -0.00004 -0.00008 -0.00011 2.83807 R6 2.10124 0.00005 -0.00018 0.00059 0.00041 2.10165 R7 2.09297 -0.00010 0.00010 -0.00063 -0.00053 2.09245 R8 2.53587 0.00042 0.00083 -0.00072 0.00010 2.53598 R9 2.05385 0.00005 0.00009 -0.00002 0.00007 2.05392 R10 2.76788 -0.00001 0.00029 -0.00041 -0.00013 2.76775 R11 2.05413 0.00011 0.00007 0.00020 0.00026 2.05439 R12 2.53666 -0.00015 -0.00044 0.00056 0.00011 2.53677 R13 2.05463 -0.00003 -0.00002 -0.00002 -0.00004 2.05459 R14 2.05396 0.00000 -0.00010 0.00008 -0.00002 2.05395 A1 1.97941 0.00007 -0.00015 -0.00024 -0.00033 1.97908 A2 1.91244 -0.00003 -0.00038 0.00034 -0.00006 1.91239 A3 1.90926 -0.00002 0.00017 0.00007 0.00022 1.90948 A4 1.88386 0.00002 -0.00007 0.00061 0.00053 1.88438 A5 1.92564 -0.00005 0.00038 -0.00055 -0.00018 1.92546 A6 1.84848 0.00000 0.00004 -0.00021 -0.00016 1.84832 A7 1.97979 -0.00003 -0.00074 0.00027 -0.00042 1.97937 A8 1.91182 0.00002 0.00050 -0.00028 0.00021 1.91203 A9 1.90954 0.00000 -0.00028 0.00030 0.00000 1.90954 A10 1.88455 -0.00001 0.00036 -0.00068 -0.00034 1.88421 A11 1.92487 0.00004 0.00003 0.00071 0.00074 1.92561 A12 1.84850 -0.00001 0.00020 -0.00038 -0.00018 1.84832 A13 2.12820 -0.00005 -0.00019 0.00011 -0.00005 2.12815 A14 2.01828 0.00002 -0.00002 0.00026 0.00022 2.01850 A15 2.13616 0.00003 0.00023 -0.00018 0.00003 2.13620 A16 2.10494 0.00001 -0.00019 0.00032 0.00014 2.10508 A17 2.13645 0.00000 0.00016 -0.00033 -0.00018 2.13626 A18 2.04178 -0.00001 0.00004 0.00003 0.00006 2.04184 A19 2.10562 -0.00006 -0.00008 -0.00046 -0.00053 2.10510 A20 2.04118 0.00008 0.00006 0.00057 0.00063 2.04180 A21 2.13638 -0.00002 0.00001 -0.00011 -0.00010 2.13628 A22 2.12833 0.00006 -0.00035 -0.00008 -0.00040 2.12793 A23 2.01842 -0.00002 0.00024 -0.00010 0.00012 2.01855 A24 2.13595 -0.00003 0.00013 0.00023 0.00035 2.13629 D1 -0.56281 -0.00002 -0.00292 0.00022 -0.00270 -0.56551 D2 1.54405 -0.00004 -0.00260 -0.00067 -0.00327 1.54078 D3 -2.72000 -0.00004 -0.00225 -0.00112 -0.00337 -2.72337 D4 1.54335 0.00004 -0.00336 0.00108 -0.00229 1.54106 D5 -2.63298 0.00002 -0.00305 0.00019 -0.00286 -2.63583 D6 -0.61385 0.00002 -0.00269 -0.00027 -0.00296 -0.61680 D7 -2.72054 0.00001 -0.00344 0.00105 -0.00239 -2.72293 D8 -0.61368 -0.00001 -0.00312 0.00016 -0.00296 -0.61664 D9 1.40545 -0.00001 -0.00277 -0.00029 -0.00306 1.40239 D10 0.40191 0.00003 0.00263 0.00155 0.00418 0.40609 D11 -2.77244 0.00006 0.00351 0.00322 0.00673 -2.76571 D12 -1.72032 0.00000 0.00325 0.00085 0.00409 -1.71623 D13 1.38852 0.00003 0.00413 0.00252 0.00664 1.39516 D14 2.55065 0.00002 0.00303 0.00105 0.00409 2.55474 D15 -0.62370 0.00005 0.00392 0.00272 0.00664 -0.61706 D16 0.40657 -0.00004 0.00134 -0.00350 -0.00215 0.40441 D17 -2.76960 0.00002 0.00232 0.00255 0.00489 -2.76471 D18 -1.71562 -0.00004 0.00093 -0.00284 -0.00190 -1.71752 D19 1.39140 0.00002 0.00192 0.00322 0.00513 1.39654 D20 2.55535 -0.00004 0.00047 -0.00238 -0.00189 2.55346 D21 -0.62081 0.00002 0.00145 0.00368 0.00515 -0.61567 D22 -0.03085 0.00005 0.00065 0.00507 0.00572 -0.02512 D23 3.11783 -0.00004 -0.00135 0.00083 -0.00052 3.11731 D24 -3.13552 -0.00002 -0.00040 -0.00141 -0.00180 -3.13732 D25 0.01315 -0.00010 -0.00239 -0.00565 -0.00804 0.00512 D26 -0.18170 -0.00004 -0.00125 -0.00306 -0.00431 -0.18600 D27 2.95903 -0.00006 -0.00276 -0.00413 -0.00689 2.95214 D28 2.95318 0.00004 0.00064 0.00096 0.00161 2.95479 D29 -0.18927 0.00002 -0.00087 -0.00011 -0.00098 -0.19025 D30 -0.02609 0.00002 -0.00047 -0.00040 -0.00088 -0.02696 D31 -3.13272 -0.00002 -0.00142 -0.00217 -0.00359 -3.13631 D32 3.11642 0.00003 0.00113 0.00073 0.00185 3.11827 D33 0.00979 0.00000 0.00019 -0.00104 -0.00086 0.00893 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007337 0.001800 NO RMS Displacement 0.002270 0.001200 NO Predicted change in Energy=-1.917400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003173 -1.963689 -0.051957 2 6 0 -2.465903 -1.878134 -0.107609 3 6 0 -1.943337 -0.472278 -0.029949 4 6 0 -2.659136 0.521808 0.518081 5 6 0 -4.005347 0.272476 1.038360 6 6 0 -4.630068 -0.889350 0.789526 7 1 0 -2.030259 -2.453121 0.738836 8 1 0 -2.102964 -2.373083 -1.029215 9 1 0 -4.418374 -1.880119 -1.080159 10 1 0 -4.302901 -2.964240 0.315871 11 1 0 -2.279509 1.537352 0.598187 12 1 0 -4.460540 1.063908 1.628722 13 1 0 -5.630400 -1.103082 1.156966 14 1 0 -0.940736 -0.320701 -0.421277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540654 0.000000 3 C 2.543170 1.501844 0.000000 4 C 2.882546 2.487680 1.341981 0.000000 5 C 2.487817 2.882405 2.438817 1.464630 0.000000 6 C 1.501764 2.542863 2.839720 2.439185 1.342399 7 H 2.181121 1.112145 2.126576 3.048676 3.379285 8 H 2.175645 1.107275 2.153386 3.329241 3.859134 9 H 1.112015 2.181284 3.034924 3.379134 3.048341 10 H 1.107355 2.175665 3.449203 3.859454 3.329694 11 H 3.956134 3.492627 2.132178 1.087136 2.184532 12 H 3.492881 3.955886 3.383396 2.184594 1.087241 13 H 2.202273 3.494838 3.924425 3.446280 2.132375 14 H 3.494900 2.202299 1.086887 2.131927 3.445902 6 7 8 9 10 6 C 0.000000 7 H 3.034297 0.000000 8 H 3.448991 1.771355 0.000000 9 H 2.126537 3.056170 2.367854 0.000000 10 H 2.153267 2.367497 2.645457 1.771314 0.000000 11 H 3.383877 4.000724 4.239235 4.367002 4.943496 12 H 2.132653 4.366653 4.943248 4.000889 4.239624 13 H 1.086903 3.867616 4.339942 2.660361 2.435899 14 H 3.924357 2.660853 2.435700 3.867801 4.340028 11 12 13 14 11 H 0.000000 12 H 2.458261 0.000000 13 H 4.302627 2.507384 0.000000 14 H 2.506787 4.302169 5.009583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205142 0.743787 0.183490 2 6 0 1.199524 -0.752559 -0.183295 3 6 0 -0.126596 -1.418564 0.047748 4 6 0 -1.273977 -0.723317 0.080307 5 6 0 -1.268683 0.732531 -0.079751 6 6 0 -0.115808 1.419506 -0.048434 7 1 0 1.461436 -0.873466 -1.257376 8 1 0 1.995484 -1.273332 0.383538 9 1 0 1.467579 0.863080 1.257489 10 1 0 2.005161 1.258527 -0.383297 11 1 0 -2.240152 -1.200237 0.224940 12 1 0 -2.231330 1.216315 -0.225890 13 1 0 -0.078560 2.500104 -0.159243 14 1 0 -0.097225 -2.499297 0.159449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832202 5.0083406 2.6456562 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9085300853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000108 0.000055 -0.002036 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310469367766E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0016 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 0.000007501 0.000034275 -0.000017235 2 6 0.000035287 -0.000025947 0.000143829 3 6 0.000046240 -0.000228798 -0.000458401 4 6 -0.000107302 0.000192722 0.000266004 5 6 -0.000133392 -0.000150312 0.000050890 6 6 0.000099549 0.000121086 0.000099331 7 1 -0.000014164 0.000004957 -0.000031935 8 1 0.000008690 -0.000000341 -0.000010874 9 1 0.000011933 -0.000006624 -0.000023494 10 1 0.000003621 0.000009419 -0.000013672 11 1 -0.000007152 0.000053964 -0.000027308 12 1 -0.000015005 -0.000011848 -0.000053713 13 1 0.000003427 0.000033172 -0.000017744 14 1 0.000060767 -0.000025726 0.000094323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458401 RMS 0.000110161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353078 RMS 0.000054016 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.01D-06 DEPred=-1.92D-06 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 4.0363D+00 6.9701D-02 Trust test= 5.26D-01 RLast= 2.32D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00543 0.00973 0.01550 0.01870 Eigenvalues --- 0.02437 0.02694 0.03337 0.03947 0.05552 Eigenvalues --- 0.05853 0.09467 0.09547 0.09723 0.11493 Eigenvalues --- 0.14595 0.16037 0.16113 0.16376 0.20427 Eigenvalues --- 0.20753 0.21335 0.26347 0.29627 0.30019 Eigenvalues --- 0.30459 0.30862 0.31343 0.31409 0.31437 Eigenvalues --- 0.31454 0.31495 0.32356 0.33138 0.69336 Eigenvalues --- 0.78082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.87141574D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62506 0.30110 0.03806 0.00892 0.02687 Iteration 1 RMS(Cart)= 0.00133561 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91141 -0.00001 0.00006 -0.00020 -0.00013 2.91128 R2 2.83792 0.00005 0.00002 0.00007 0.00009 2.83801 R3 2.10140 0.00002 0.00025 -0.00026 -0.00001 2.10139 R4 2.09260 -0.00001 -0.00021 0.00014 -0.00006 2.09253 R5 2.83807 -0.00004 0.00010 -0.00025 -0.00014 2.83793 R6 2.10165 -0.00003 -0.00038 0.00037 -0.00001 2.10163 R7 2.09245 0.00001 0.00028 -0.00039 -0.00011 2.09234 R8 2.53598 0.00035 0.00014 0.00042 0.00056 2.53654 R9 2.05392 0.00002 -0.00006 0.00009 0.00003 2.05394 R10 2.76775 0.00004 0.00010 0.00004 0.00014 2.76788 R11 2.05439 0.00005 -0.00011 0.00024 0.00013 2.05452 R12 2.53677 -0.00018 -0.00006 -0.00017 -0.00024 2.53653 R13 2.05459 -0.00003 -0.00004 -0.00002 -0.00006 2.05453 R14 2.05395 -0.00002 -0.00004 -0.00001 -0.00005 2.05389 A1 1.97908 0.00005 -0.00014 -0.00019 -0.00033 1.97876 A2 1.91239 -0.00003 -0.00008 -0.00004 -0.00013 1.91226 A3 1.90948 -0.00002 0.00003 0.00008 0.00011 1.90959 A4 1.88438 0.00001 -0.00023 0.00055 0.00032 1.88471 A5 1.92546 -0.00002 0.00030 -0.00024 0.00006 1.92552 A6 1.84832 0.00001 0.00013 -0.00014 -0.00001 1.84831 A7 1.97937 -0.00003 -0.00014 -0.00054 -0.00067 1.97870 A8 1.91203 0.00000 -0.00004 0.00026 0.00022 1.91225 A9 1.90954 0.00002 0.00004 0.00001 0.00005 1.90959 A10 1.88421 0.00003 0.00024 0.00001 0.00025 1.88446 A11 1.92561 -0.00001 -0.00021 0.00040 0.00018 1.92579 A12 1.84832 -0.00001 0.00014 -0.00012 0.00003 1.84835 A13 2.12815 -0.00004 -0.00014 -0.00021 -0.00035 2.12780 A14 2.01850 0.00002 0.00007 0.00008 0.00015 2.01864 A15 2.13620 0.00003 0.00001 0.00007 0.00008 2.13628 A16 2.10508 -0.00003 -0.00012 0.00007 -0.00004 2.10504 A17 2.13626 0.00002 0.00018 -0.00017 0.00001 2.13628 A18 2.04184 0.00000 -0.00007 0.00010 0.00003 2.04187 A19 2.10510 -0.00001 0.00018 -0.00032 -0.00014 2.10496 A20 2.04180 0.00002 -0.00036 0.00055 0.00020 2.04200 A21 2.13628 -0.00001 0.00018 -0.00023 -0.00006 2.13622 A22 2.12793 0.00005 -0.00008 -0.00012 -0.00019 2.12773 A23 2.01855 0.00000 0.00012 0.00004 0.00017 2.01871 A24 2.13629 -0.00005 -0.00009 0.00010 0.00001 2.13630 D1 -0.56551 -0.00003 -0.00094 -0.00261 -0.00355 -0.56906 D2 1.54078 -0.00001 -0.00076 -0.00277 -0.00353 1.53725 D3 -2.72337 -0.00001 -0.00059 -0.00275 -0.00334 -2.72671 D4 1.54106 -0.00001 -0.00138 -0.00207 -0.00344 1.53761 D5 -2.63583 0.00001 -0.00120 -0.00222 -0.00343 -2.63926 D6 -0.61680 0.00001 -0.00103 -0.00221 -0.00324 -0.62004 D7 -2.72293 -0.00003 -0.00125 -0.00222 -0.00347 -2.72640 D8 -0.61664 -0.00001 -0.00108 -0.00237 -0.00345 -0.62009 D9 1.40239 0.00000 -0.00090 -0.00236 -0.00326 1.39913 D10 0.40609 0.00002 0.00034 0.00202 0.00235 0.40844 D11 -2.76571 0.00000 -0.00114 0.00275 0.00161 -2.76410 D12 -1.71623 0.00001 0.00069 0.00181 0.00250 -1.71373 D13 1.39516 -0.00001 -0.00079 0.00254 0.00176 1.39692 D14 2.55474 0.00001 0.00050 0.00179 0.00230 2.55704 D15 -0.61706 -0.00001 -0.00098 0.00253 0.00156 -0.61550 D16 0.40441 0.00004 0.00169 0.00185 0.00354 0.40795 D17 -2.76471 -0.00003 -0.00043 -0.00064 -0.00107 -2.76579 D18 -1.71752 0.00003 0.00167 0.00186 0.00353 -1.71399 D19 1.39654 -0.00004 -0.00045 -0.00064 -0.00109 1.39545 D20 2.55346 0.00003 0.00148 0.00178 0.00326 2.55672 D21 -0.61567 -0.00004 -0.00064 -0.00071 -0.00136 -0.61702 D22 -0.02512 -0.00005 -0.00175 -0.00027 -0.00202 -0.02715 D23 3.11731 -0.00001 0.00042 -0.00159 -0.00117 3.11614 D24 -3.13732 0.00003 0.00051 0.00239 0.00290 -3.13442 D25 0.00512 0.00007 0.00268 0.00108 0.00376 0.00887 D26 -0.18600 0.00001 0.00102 -0.00058 0.00044 -0.18556 D27 2.95214 0.00005 0.00185 -0.00048 0.00137 2.95350 D28 2.95479 -0.00002 -0.00103 0.00066 -0.00037 2.95442 D29 -0.19025 0.00001 -0.00020 0.00076 0.00056 -0.18970 D30 -0.02696 0.00001 -0.00032 -0.00036 -0.00068 -0.02764 D31 -3.13631 0.00003 0.00126 -0.00115 0.00011 -3.13619 D32 3.11827 -0.00002 -0.00119 -0.00047 -0.00165 3.11662 D33 0.00893 0.00000 0.00039 -0.00125 -0.00086 0.00806 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004537 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-7.966834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003177 -1.963244 -0.052598 2 6 0 -2.465906 -1.878299 -0.107182 3 6 0 -1.943916 -0.472190 -0.031729 4 6 0 -2.659390 0.521795 0.517635 5 6 0 -4.005189 0.272077 1.038995 6 6 0 -4.629668 -0.889782 0.790388 7 1 0 -2.030904 -2.451767 0.740614 8 1 0 -2.102370 -2.374898 -1.027596 9 1 0 -4.417578 -1.877902 -1.080970 10 1 0 -4.303681 -2.964169 0.313470 11 1 0 -2.279993 1.537537 0.597289 12 1 0 -4.460577 1.063517 1.629138 13 1 0 -5.629665 -1.103883 1.158442 14 1 0 -0.940633 -0.321047 -0.421512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540583 0.000000 3 C 2.542485 1.501769 0.000000 4 C 2.882073 2.487626 1.342278 0.000000 5 C 2.487617 2.882227 2.439104 1.464701 0.000000 6 C 1.501811 2.542571 2.839635 2.439045 1.342273 7 H 2.181215 1.112137 2.126689 3.047422 3.377300 8 H 2.175580 1.107217 2.153405 3.329990 3.859792 9 H 1.112008 2.181121 3.032480 3.377174 3.047413 10 H 1.107321 2.175656 3.449291 3.859705 3.329982 11 H 3.955651 3.492675 2.132514 1.087207 2.184672 12 H 3.492668 3.955731 3.383853 2.184761 1.087210 13 H 2.202403 3.494409 3.924320 3.446156 2.132242 14 H 3.494579 2.202339 1.086900 2.132253 3.446213 6 7 8 9 10 6 C 0.000000 7 H 3.032466 0.000000 8 H 3.449329 1.771322 0.000000 9 H 2.126815 3.056747 2.368553 0.000000 10 H 2.153324 2.368654 2.644138 1.771274 0.000000 11 H 3.383805 3.999642 4.240159 4.364751 4.943807 12 H 2.132480 4.364632 4.943893 3.999810 4.240031 13 H 1.086874 3.865546 4.340052 2.661432 2.435750 14 H 3.924429 2.660676 2.436242 3.866243 4.340091 11 12 13 14 11 H 0.000000 12 H 2.458527 0.000000 13 H 4.302591 2.507179 0.000000 14 H 2.507225 4.302580 5.009602 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201657 0.748649 0.184411 2 6 0 1.202663 -0.747170 -0.184264 3 6 0 -0.120055 -1.419048 0.048776 4 6 0 -1.270774 -0.728719 0.080417 5 6 0 -1.271759 0.727155 -0.080149 6 6 0 -0.121891 1.418907 -0.048854 7 1 0 1.463105 -0.865666 -1.258962 8 1 0 2.002052 -1.264823 0.380487 9 1 0 1.462078 0.867497 1.258943 10 1 0 2.000344 1.267447 -0.380484 11 1 0 -2.234913 -1.209791 0.225415 12 1 0 -2.236430 1.206988 -0.225734 13 1 0 -0.089159 2.499597 -0.159906 14 1 0 -0.086123 -2.499892 0.158217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834168 5.0087009 2.6462027 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9111851077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000082 -0.000008 -0.002162 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310462467369E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0016 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 -0.000014834 -0.000028566 0.000038629 2 6 -0.000008644 -0.000004944 0.000043302 3 6 0.000046911 0.000002250 0.000047186 4 6 0.000017802 0.000014081 0.000040862 5 6 -0.000014296 0.000007202 -0.000017065 6 6 0.000000070 -0.000010749 -0.000003762 7 1 -0.000015028 0.000015591 -0.000027632 8 1 0.000020099 -0.000019021 -0.000032428 9 1 -0.000009950 0.000012699 -0.000012037 10 1 0.000001474 -0.000006546 -0.000010848 11 1 -0.000014428 -0.000005386 -0.000024625 12 1 0.000019189 -0.000006903 -0.000004818 13 1 -0.000004564 0.000012316 -0.000008772 14 1 -0.000023801 0.000017978 -0.000027993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047186 RMS 0.000021055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042087 RMS 0.000011640 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -6.90D-07 DEPred=-7.97D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.43D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00636 0.00997 0.01660 0.01952 Eigenvalues --- 0.02614 0.02872 0.03336 0.04155 0.05558 Eigenvalues --- 0.05834 0.09474 0.09540 0.09750 0.11587 Eigenvalues --- 0.14796 0.16037 0.16133 0.16396 0.20487 Eigenvalues --- 0.20919 0.21390 0.27232 0.29695 0.30017 Eigenvalues --- 0.30460 0.30856 0.31370 0.31411 0.31431 Eigenvalues --- 0.31452 0.31488 0.32757 0.33107 0.68153 Eigenvalues --- 0.77946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.02848771D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.75266 0.13945 0.05841 0.02802 0.02147 Iteration 1 RMS(Cart)= 0.00058558 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91128 0.00002 0.00003 0.00002 0.00006 2.91134 R2 2.83801 0.00000 -0.00002 0.00005 0.00002 2.83804 R3 2.10139 0.00002 0.00012 -0.00005 0.00007 2.10146 R4 2.09253 0.00000 -0.00008 0.00003 -0.00005 2.09248 R5 2.83793 0.00003 0.00005 0.00002 0.00007 2.83800 R6 2.10163 -0.00003 -0.00016 0.00002 -0.00013 2.10150 R7 2.09234 0.00004 0.00015 -0.00004 0.00011 2.09245 R8 2.53654 0.00000 -0.00001 0.00003 0.00002 2.53656 R9 2.05394 -0.00001 -0.00004 -0.00002 -0.00005 2.05389 R10 2.76788 -0.00001 0.00000 0.00001 0.00002 2.76790 R11 2.05452 -0.00001 -0.00008 0.00004 -0.00004 2.05448 R12 2.53653 0.00001 0.00000 0.00000 0.00000 2.53653 R13 2.05453 -0.00002 0.00000 -0.00005 -0.00005 2.05448 R14 2.05389 0.00000 0.00000 -0.00001 -0.00002 2.05388 A1 1.97876 -0.00001 0.00007 -0.00018 -0.00012 1.97864 A2 1.91226 0.00000 0.00004 -0.00011 -0.00007 1.91219 A3 1.90959 0.00000 -0.00009 0.00018 0.00009 1.90968 A4 1.88471 -0.00001 -0.00016 -0.00002 -0.00018 1.88453 A5 1.92552 0.00001 0.00008 0.00018 0.00026 1.92577 A6 1.84831 0.00000 0.00006 -0.00004 0.00002 1.84833 A7 1.97870 0.00000 0.00015 -0.00024 -0.00009 1.97861 A8 1.91225 0.00000 -0.00011 0.00012 0.00001 1.91226 A9 1.90959 0.00000 0.00003 0.00000 0.00003 1.90962 A10 1.88446 0.00000 0.00000 0.00009 0.00009 1.88455 A11 1.92579 0.00000 -0.00012 0.00008 -0.00004 1.92575 A12 1.84835 0.00000 0.00004 -0.00004 0.00000 1.84835 A13 2.12780 0.00000 0.00004 -0.00015 -0.00011 2.12768 A14 2.01864 0.00001 -0.00004 0.00019 0.00015 2.01880 A15 2.13628 -0.00001 0.00002 -0.00003 -0.00001 2.13626 A16 2.10504 0.00000 -0.00005 0.00000 -0.00005 2.10499 A17 2.13628 0.00000 0.00008 -0.00004 0.00005 2.13632 A18 2.04187 0.00000 -0.00003 0.00003 0.00000 2.04187 A19 2.10496 0.00001 0.00011 -0.00007 0.00004 2.10500 A20 2.04200 -0.00002 -0.00019 0.00007 -0.00012 2.04188 A21 2.13622 0.00001 0.00008 0.00000 0.00008 2.13630 A22 2.12773 0.00000 0.00004 -0.00010 -0.00006 2.12767 A23 2.01871 0.00001 0.00000 0.00011 0.00011 2.01882 A24 2.13630 -0.00001 -0.00003 -0.00002 -0.00005 2.13625 D1 -0.56906 0.00001 0.00070 -0.00142 -0.00072 -0.56978 D2 1.53725 0.00001 0.00072 -0.00137 -0.00065 1.53660 D3 -2.72671 0.00001 0.00073 -0.00135 -0.00063 -2.72734 D4 1.53761 -0.00001 0.00057 -0.00164 -0.00107 1.53654 D5 -2.63926 0.00000 0.00059 -0.00160 -0.00101 -2.64027 D6 -0.62004 -0.00001 0.00060 -0.00158 -0.00098 -0.62102 D7 -2.72640 -0.00001 0.00062 -0.00165 -0.00103 -2.72744 D8 -0.62009 0.00000 0.00064 -0.00161 -0.00097 -0.62106 D9 1.39913 0.00000 0.00064 -0.00159 -0.00094 1.39819 D10 0.40844 0.00000 -0.00062 0.00075 0.00013 0.40857 D11 -2.76410 -0.00001 -0.00055 0.00046 -0.00010 -2.76420 D12 -1.71373 0.00000 -0.00060 0.00102 0.00042 -1.71331 D13 1.39692 0.00000 -0.00054 0.00073 0.00019 1.39711 D14 2.55704 0.00000 -0.00062 0.00098 0.00035 2.55739 D15 -0.61550 0.00000 -0.00056 0.00069 0.00013 -0.61537 D16 0.40795 -0.00001 -0.00042 0.00115 0.00073 0.40869 D17 -2.76579 0.00001 0.00030 0.00141 0.00171 -2.76408 D18 -1.71399 -0.00001 -0.00037 0.00108 0.00071 -1.71328 D19 1.39545 0.00001 0.00035 0.00134 0.00169 1.39714 D20 2.55672 0.00000 -0.00036 0.00104 0.00068 2.55740 D21 -0.61702 0.00002 0.00036 0.00130 0.00166 -0.61536 D22 -0.02715 0.00000 -0.00002 -0.00011 -0.00014 -0.02728 D23 3.11614 0.00002 0.00036 0.00044 0.00079 3.11694 D24 -3.13442 -0.00002 -0.00079 -0.00039 -0.00118 -3.13560 D25 0.00887 0.00000 -0.00041 0.00016 -0.00025 0.00862 D26 -0.18556 0.00000 0.00018 -0.00070 -0.00052 -0.18608 D27 2.95350 0.00000 0.00035 -0.00072 -0.00037 2.95313 D28 2.95442 -0.00002 -0.00018 -0.00122 -0.00140 2.95302 D29 -0.18970 -0.00002 -0.00001 -0.00124 -0.00125 -0.19095 D30 -0.02764 0.00000 0.00017 0.00032 0.00049 -0.02715 D31 -3.13619 0.00000 0.00010 0.00063 0.00073 -3.13547 D32 3.11662 0.00000 -0.00001 0.00035 0.00034 3.11695 D33 0.00806 0.00000 -0.00008 0.00066 0.00057 0.00864 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002108 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-9.032009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003157 -1.963221 -0.052681 2 6 0 -2.465830 -1.878417 -0.106739 3 6 0 -1.943869 -0.472238 -0.031686 4 6 0 -2.659335 0.521718 0.517768 5 6 0 -4.005015 0.271835 1.039381 6 6 0 -4.629661 -0.889864 0.790452 7 1 0 -2.031197 -2.451570 0.741366 8 1 0 -2.101948 -2.375373 -1.026894 9 1 0 -4.417178 -1.877162 -1.081190 10 1 0 -4.303975 -2.964284 0.312671 11 1 0 -2.280397 1.537676 0.596555 12 1 0 -4.460145 1.063145 1.629850 13 1 0 -5.629825 -1.103727 1.158160 14 1 0 -0.941114 -0.320776 -0.422627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540612 0.000000 3 C 2.542467 1.501804 0.000000 4 C 2.882047 2.487589 1.342289 0.000000 5 C 2.487585 2.882059 2.439088 1.464710 0.000000 6 C 1.501824 2.542508 2.839683 2.439079 1.342272 7 H 2.181197 1.112067 2.126733 3.047129 3.376641 8 H 2.175673 1.107277 2.153451 3.330135 3.859905 9 H 1.112047 2.181126 3.031918 3.376581 3.047111 10 H 1.107294 2.175727 3.449489 3.859937 3.330158 11 H 3.955464 3.492664 2.132532 1.087186 2.184663 12 H 3.492655 3.955480 3.383748 2.184671 1.087184 13 H 2.202480 3.494421 3.924384 3.446156 2.132203 14 H 3.494366 2.202451 1.086873 2.132233 3.446177 6 7 8 9 10 6 C 0.000000 7 H 3.032054 0.000000 8 H 3.449466 1.771314 0.000000 9 H 2.126722 3.056887 2.368850 0.000000 10 H 2.153500 2.369003 2.643894 1.771298 0.000000 11 H 3.383724 3.999645 4.240210 4.363689 4.943997 12 H 2.132503 4.363762 4.943965 3.999623 4.240228 13 H 1.086865 3.865297 4.340215 2.661467 2.436063 14 H 3.924385 2.661474 2.435989 3.865108 4.340234 11 12 13 14 11 H 0.000000 12 H 2.458492 0.000000 13 H 4.302451 2.507185 0.000000 14 H 2.507240 4.302497 5.009582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201871 0.748248 0.184617 2 6 0 1.202376 -0.747456 -0.184647 3 6 0 -0.120462 -1.419038 0.048794 4 6 0 -1.270980 -0.728350 0.080396 5 6 0 -1.271467 0.727503 -0.080433 6 6 0 -0.121438 1.418969 -0.048753 7 1 0 1.462339 -0.865603 -1.259427 8 1 0 2.001885 -1.265581 0.379615 9 1 0 1.461745 0.866483 1.259389 10 1 0 2.001061 1.266963 -0.379589 11 1 0 -2.235177 -1.208957 0.226387 12 1 0 -2.235981 1.207482 -0.226387 13 1 0 -0.088500 2.499693 -0.159332 14 1 0 -0.086765 -2.499733 0.159495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833178 5.0087895 2.6463374 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116253260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000002 0.000149 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310461603306E-01 A.U. after 9 cycles NFock= 8 Conv=0.20D-08 -V/T= 1.0016 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 -0.000003800 0.000008433 0.000001037 2 6 -0.000004368 0.000000018 0.000014214 3 6 -0.000002907 0.000012904 0.000002820 4 6 0.000006864 -0.000007008 -0.000001859 5 6 0.000001918 0.000011996 -0.000003216 6 6 0.000004533 -0.000017135 -0.000001421 7 1 -0.000003923 0.000002142 -0.000004835 8 1 0.000005337 -0.000007495 -0.000007430 9 1 -0.000004595 -0.000001087 -0.000004081 10 1 0.000001484 0.000000325 0.000001687 11 1 0.000000378 -0.000003874 0.000001333 12 1 0.000001719 0.000000343 -0.000001458 13 1 -0.000000824 -0.000002014 0.000001406 14 1 -0.000001817 0.000002451 0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017135 RMS 0.000005634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013071 RMS 0.000003302 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -8.64D-08 DEPred=-9.03D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.03D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00663 0.01041 0.01664 0.01947 Eigenvalues --- 0.02554 0.02907 0.03404 0.04251 0.05553 Eigenvalues --- 0.05811 0.09470 0.09548 0.09740 0.11503 Eigenvalues --- 0.14670 0.16042 0.16083 0.16354 0.20404 Eigenvalues --- 0.20869 0.21323 0.26700 0.29692 0.30054 Eigenvalues --- 0.30462 0.30875 0.31313 0.31407 0.31429 Eigenvalues --- 0.31444 0.31494 0.32400 0.33150 0.68650 Eigenvalues --- 0.78215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.49423635D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91611 0.06170 0.01194 0.00519 0.00506 Iteration 1 RMS(Cart)= 0.00005608 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91134 0.00000 0.00000 0.00001 0.00000 2.91134 R2 2.83804 -0.00001 0.00000 -0.00002 -0.00002 2.83801 R3 2.10146 0.00001 0.00000 0.00001 0.00002 2.10148 R4 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 R5 2.83800 0.00001 0.00000 0.00003 0.00003 2.83802 R6 2.10150 -0.00001 0.00000 -0.00002 -0.00002 2.10148 R7 2.09245 0.00001 0.00000 0.00003 0.00004 2.09249 R8 2.53656 -0.00001 0.00000 -0.00002 -0.00002 2.53654 R9 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05389 R10 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R11 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R12 2.53653 0.00001 0.00000 0.00002 0.00002 2.53654 R13 2.05448 0.00000 0.00001 -0.00001 -0.00001 2.05448 R14 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 A1 1.97864 0.00000 0.00002 -0.00004 -0.00002 1.97861 A2 1.91219 0.00000 0.00001 0.00004 0.00005 1.91224 A3 1.90968 0.00000 -0.00002 -0.00001 -0.00003 1.90965 A4 1.88453 0.00000 0.00000 0.00001 0.00001 1.88454 A5 1.92577 0.00000 -0.00002 0.00001 -0.00001 1.92576 A6 1.84833 0.00000 0.00000 0.00000 0.00000 1.84833 A7 1.97861 0.00000 0.00002 -0.00002 0.00001 1.97862 A8 1.91226 0.00000 -0.00001 -0.00002 -0.00003 1.91223 A9 1.90962 0.00000 0.00000 0.00003 0.00002 1.90965 A10 1.88455 0.00000 -0.00001 0.00000 0.00000 1.88454 A11 1.92575 0.00000 -0.00001 0.00003 0.00002 1.92577 A12 1.84835 0.00000 0.00000 -0.00002 -0.00002 1.84833 A13 2.12768 0.00000 0.00002 -0.00002 -0.00001 2.12768 A14 2.01880 0.00000 -0.00002 0.00004 0.00002 2.01882 A15 2.13626 0.00000 0.00000 -0.00002 -0.00001 2.13625 A16 2.10499 0.00000 0.00000 0.00000 0.00000 2.10499 A17 2.13632 0.00000 0.00000 0.00000 0.00000 2.13632 A18 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A19 2.10500 0.00000 0.00001 0.00000 0.00001 2.10500 A20 2.04188 0.00000 0.00000 -0.00001 -0.00002 2.04186 A21 2.13630 0.00000 0.00000 0.00001 0.00001 2.13631 A22 2.12767 0.00000 0.00001 -0.00001 0.00000 2.12767 A23 2.01882 0.00000 -0.00001 0.00001 -0.00001 2.01882 A24 2.13625 0.00000 0.00000 0.00000 0.00000 2.13625 D1 -0.56978 0.00000 0.00015 -0.00019 -0.00004 -0.56982 D2 1.53660 0.00000 0.00014 -0.00021 -0.00007 1.53653 D3 -2.72734 0.00000 0.00014 -0.00023 -0.00009 -2.72743 D4 1.53654 0.00000 0.00017 -0.00018 -0.00001 1.53653 D5 -2.64027 0.00000 0.00017 -0.00020 -0.00003 -2.64030 D6 -0.62102 0.00000 0.00016 -0.00022 -0.00006 -0.62108 D7 -2.72744 0.00000 0.00017 -0.00016 0.00001 -2.72743 D8 -0.62106 0.00000 0.00017 -0.00018 -0.00002 -0.62108 D9 1.39819 0.00000 0.00016 -0.00021 -0.00004 1.39814 D10 0.40857 0.00000 -0.00007 0.00022 0.00015 0.40872 D11 -2.76420 0.00000 -0.00009 0.00019 0.00010 -2.76409 D12 -1.71331 0.00000 -0.00010 0.00019 0.00009 -1.71322 D13 1.39711 0.00000 -0.00012 0.00017 0.00005 1.39716 D14 2.55739 0.00000 -0.00009 0.00018 0.00009 2.55748 D15 -0.61537 0.00000 -0.00011 0.00015 0.00004 -0.61533 D16 0.40869 0.00000 -0.00012 0.00011 -0.00001 0.40868 D17 -2.76408 0.00000 -0.00014 0.00009 -0.00004 -2.76412 D18 -1.71328 0.00000 -0.00011 0.00015 0.00003 -1.71325 D19 1.39714 0.00000 -0.00013 0.00013 0.00000 1.39713 D20 2.55740 0.00000 -0.00011 0.00015 0.00004 2.55744 D21 -0.61536 0.00000 -0.00013 0.00014 0.00001 -0.61536 D22 -0.02728 0.00000 0.00001 -0.00004 -0.00003 -0.02731 D23 3.11694 0.00000 -0.00006 -0.00001 -0.00006 3.11687 D24 -3.13560 0.00000 0.00003 -0.00002 0.00001 -3.13559 D25 0.00862 0.00000 -0.00004 0.00001 -0.00003 0.00859 D26 -0.18608 0.00000 0.00008 0.00005 0.00013 -0.18595 D27 2.95313 0.00000 0.00005 0.00001 0.00006 2.95319 D28 2.95302 0.00000 0.00014 0.00003 0.00017 2.95319 D29 -0.19095 0.00000 0.00011 -0.00002 0.00010 -0.19085 D30 -0.02715 0.00000 -0.00004 -0.00015 -0.00020 -0.02735 D31 -3.13547 0.00000 -0.00002 -0.00013 -0.00015 -3.13562 D32 3.11695 0.00000 -0.00002 -0.00010 -0.00012 3.11683 D33 0.00864 0.00000 0.00000 -0.00008 -0.00007 0.00857 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.546170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,9) 1.112 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4647 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3677 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5603 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4165 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.9755 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.3387 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9015 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3659 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5647 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4134 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.9766 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.3372 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9027 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9073 -DE/DX = 0.0 ! ! A14 A(2,3,14) 115.6685 -DE/DX = 0.0 ! ! A15 A(4,3,14) 122.399 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6071 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.4023 -DE/DX = 0.0 ! ! A18 A(5,4,11) 116.9904 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6075 -DE/DX = 0.0 ! ! A20 A(4,5,12) 116.9912 -DE/DX = 0.0 ! ! A21 A(6,5,12) 122.4011 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9067 -DE/DX = 0.0 ! ! A23 A(1,6,13) 115.67 -DE/DX = 0.0 ! ! A24 A(5,6,13) 122.3981 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.6458 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 88.0406 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -156.2651 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 88.0374 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -151.2762 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -35.5819 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -156.2705 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -35.5841 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 80.1102 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.4092 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -158.3769 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -98.1656 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 80.0483 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 146.5278 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -35.2584 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 23.416 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -158.3699 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -98.164 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 80.0501 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 146.5281 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -35.2578 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.5631 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 178.5873 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -179.6567 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.4938 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -10.6616 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 169.202 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 169.1958 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -10.9406 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.5556 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -179.649 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 178.5883 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003157 -1.963221 -0.052681 2 6 0 -2.465830 -1.878417 -0.106739 3 6 0 -1.943869 -0.472238 -0.031686 4 6 0 -2.659335 0.521718 0.517768 5 6 0 -4.005015 0.271835 1.039381 6 6 0 -4.629661 -0.889864 0.790452 7 1 0 -2.031197 -2.451570 0.741366 8 1 0 -2.101948 -2.375373 -1.026894 9 1 0 -4.417178 -1.877162 -1.081190 10 1 0 -4.303975 -2.964284 0.312671 11 1 0 -2.280397 1.537676 0.596555 12 1 0 -4.460145 1.063145 1.629850 13 1 0 -5.629825 -1.103727 1.158160 14 1 0 -0.941114 -0.320776 -0.422627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540612 0.000000 3 C 2.542467 1.501804 0.000000 4 C 2.882047 2.487589 1.342289 0.000000 5 C 2.487585 2.882059 2.439088 1.464710 0.000000 6 C 1.501824 2.542508 2.839683 2.439079 1.342272 7 H 2.181197 1.112067 2.126733 3.047129 3.376641 8 H 2.175673 1.107277 2.153451 3.330135 3.859905 9 H 1.112047 2.181126 3.031918 3.376581 3.047111 10 H 1.107294 2.175727 3.449489 3.859937 3.330158 11 H 3.955464 3.492664 2.132532 1.087186 2.184663 12 H 3.492655 3.955480 3.383748 2.184671 1.087184 13 H 2.202480 3.494421 3.924384 3.446156 2.132203 14 H 3.494366 2.202451 1.086873 2.132233 3.446177 6 7 8 9 10 6 C 0.000000 7 H 3.032054 0.000000 8 H 3.449466 1.771314 0.000000 9 H 2.126722 3.056887 2.368850 0.000000 10 H 2.153500 2.369003 2.643894 1.771298 0.000000 11 H 3.383724 3.999645 4.240210 4.363689 4.943997 12 H 2.132503 4.363762 4.943965 3.999623 4.240228 13 H 1.086865 3.865297 4.340215 2.661467 2.436063 14 H 3.924385 2.661474 2.435989 3.865108 4.340234 11 12 13 14 11 H 0.000000 12 H 2.458492 0.000000 13 H 4.302451 2.507185 0.000000 14 H 2.507240 4.302497 5.009582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201871 0.748248 0.184617 2 6 0 1.202376 -0.747456 -0.184647 3 6 0 -0.120462 -1.419038 0.048794 4 6 0 -1.270980 -0.728350 0.080396 5 6 0 -1.271467 0.727503 -0.080433 6 6 0 -0.121438 1.418969 -0.048753 7 1 0 1.462339 -0.865603 -1.259427 8 1 0 2.001885 -1.265581 0.379615 9 1 0 1.461745 0.866483 1.259389 10 1 0 2.001061 1.266963 -0.379589 11 1 0 -2.235177 -1.208957 0.226387 12 1 0 -2.235981 1.207482 -0.226387 13 1 0 -0.088500 2.499693 -0.159332 14 1 0 -0.086765 -2.499733 0.159495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833178 5.0087895 2.6463374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95091 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60668 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257080 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166904 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858555 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.866053 0.000000 14 H 0.000000 0.866053 Mulliken charges: 1 1 C -0.257077 2 C -0.257080 3 C -0.130155 4 C -0.166898 5 C -0.166904 6 C -0.130153 7 H 0.143790 8 H 0.134953 9 H 0.143784 10 H 0.134956 11 H 0.141445 12 H 0.141445 13 H 0.133947 14 H 0.133947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021663 2 C 0.021663 3 C 0.003792 4 C -0.025453 5 C -0.025459 6 C 0.003795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= 0.0002 Z= 0.0001 Tot= 0.7502 N-N= 1.329116253260D+02 E-N=-2.262877260741D+02 KE=-1.967729559098D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H8|CYP15|22-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.0031568469,-1.9632209011,-0.0526813141|C,-2.4658304 526,-1.8784168132,-0.1067388196|C,-1.9438689699,-0.4722377855,-0.03168 59585|C,-2.6593346065,0.5217181115,0.5177680853|C,-4.0050145959,0.2718 354121,1.0393805827|C,-4.6296607411,-0.8898638285,0.7904516965|H,-2.03 11970895,-2.4515701096,0.7413656523|H,-2.1019479958,-2.3753726511,-1.0 268941898|H,-4.4171777905,-1.8771615148,-1.0811898396|H,-4.3039749566, -2.9642837704,0.3126709557|H,-2.2803969102,1.5376764556,0.59655492|H,- 4.4601454581,1.06314522,1.6298499616|H,-5.6298251773,-1.1037271138,1.1 581604332|H,-0.9411144491,-0.320775511,-0.4226271656||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0310462|RMSD=2.024e-009|RMSF=5.634e-006|Dipole =0.0116407,-0.2765488,-0.1024692|PG=C01 [X(C6H8)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:21:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0031568469,-1.9632209011,-0.0526813141 C,0,-2.4658304526,-1.8784168132,-0.1067388196 C,0,-1.9438689699,-0.4722377855,-0.0316859585 C,0,-2.6593346065,0.5217181115,0.5177680853 C,0,-4.0050145959,0.2718354121,1.0393805827 C,0,-4.6296607411,-0.8898638285,0.7904516965 H,0,-2.0311970895,-2.4515701096,0.7413656523 H,0,-2.1019479958,-2.3753726511,-1.0268941898 H,0,-4.4171777905,-1.8771615148,-1.0811898396 H,0,-4.3039749566,-2.9642837704,0.3126709557 H,0,-2.2803969102,1.5376764556,0.59655492 H,0,-4.4601454581,1.06314522,1.6298499616 H,0,-5.6298251773,-1.1037271138,1.1581604332 H,0,-0.9411144491,-0.320775511,-0.4226271656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5018 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.112 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.1073 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1121 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1073 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4647 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3677 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5603 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.4165 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 107.9755 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 110.3387 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 105.9015 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3659 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5647 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.4134 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 107.9766 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.3372 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9027 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.9073 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 115.6685 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 122.399 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.6071 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.4023 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 116.9904 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6075 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 116.9912 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 122.4011 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9067 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 115.67 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 122.3981 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.6458 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 88.0406 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -156.2651 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 88.0374 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -151.2762 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -35.5819 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -156.2705 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -35.5841 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 80.1102 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 23.4092 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -158.3769 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) -98.1656 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,13) 80.0483 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) 146.5278 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,13) -35.2584 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 23.416 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -158.3699 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -98.164 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,14) 80.0501 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) 146.5281 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -35.2578 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.5631 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 178.5873 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) -179.6567 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) 0.4938 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -10.6616 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) 169.202 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 169.1958 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -10.9406 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.5556 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -179.649 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 178.5883 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 0.495 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.003157 -1.963221 -0.052681 2 6 0 -2.465830 -1.878417 -0.106739 3 6 0 -1.943869 -0.472238 -0.031686 4 6 0 -2.659335 0.521718 0.517768 5 6 0 -4.005015 0.271835 1.039381 6 6 0 -4.629661 -0.889864 0.790452 7 1 0 -2.031197 -2.451570 0.741366 8 1 0 -2.101948 -2.375373 -1.026894 9 1 0 -4.417178 -1.877162 -1.081190 10 1 0 -4.303975 -2.964284 0.312671 11 1 0 -2.280397 1.537676 0.596555 12 1 0 -4.460145 1.063145 1.629850 13 1 0 -5.629825 -1.103727 1.158160 14 1 0 -0.941114 -0.320776 -0.422627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540612 0.000000 3 C 2.542467 1.501804 0.000000 4 C 2.882047 2.487589 1.342289 0.000000 5 C 2.487585 2.882059 2.439088 1.464710 0.000000 6 C 1.501824 2.542508 2.839683 2.439079 1.342272 7 H 2.181197 1.112067 2.126733 3.047129 3.376641 8 H 2.175673 1.107277 2.153451 3.330135 3.859905 9 H 1.112047 2.181126 3.031918 3.376581 3.047111 10 H 1.107294 2.175727 3.449489 3.859937 3.330158 11 H 3.955464 3.492664 2.132532 1.087186 2.184663 12 H 3.492655 3.955480 3.383748 2.184671 1.087184 13 H 2.202480 3.494421 3.924384 3.446156 2.132203 14 H 3.494366 2.202451 1.086873 2.132233 3.446177 6 7 8 9 10 6 C 0.000000 7 H 3.032054 0.000000 8 H 3.449466 1.771314 0.000000 9 H 2.126722 3.056887 2.368850 0.000000 10 H 2.153500 2.369003 2.643894 1.771298 0.000000 11 H 3.383724 3.999645 4.240210 4.363689 4.943997 12 H 2.132503 4.363762 4.943965 3.999623 4.240228 13 H 1.086865 3.865297 4.340215 2.661467 2.436063 14 H 3.924385 2.661474 2.435989 3.865108 4.340234 11 12 13 14 11 H 0.000000 12 H 2.458492 0.000000 13 H 4.302451 2.507185 0.000000 14 H 2.507240 4.302497 5.009582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201871 0.748248 0.184617 2 6 0 1.202376 -0.747456 -0.184647 3 6 0 -0.120462 -1.419038 0.048794 4 6 0 -1.270980 -0.728350 0.080396 5 6 0 -1.271467 0.727503 -0.080433 6 6 0 -0.121438 1.418969 -0.048753 7 1 0 1.462339 -0.865603 -1.259427 8 1 0 2.001885 -1.265581 0.379615 9 1 0 1.461745 0.866483 1.259389 10 1 0 2.001061 1.266963 -0.379589 11 1 0 -2.235177 -1.208957 0.226387 12 1 0 -2.235981 1.207482 -0.226387 13 1 0 -0.088500 2.499693 -0.159332 14 1 0 -0.086765 -2.499733 0.159495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833178 5.0087895 2.6463374 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116253260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_2_cyclohexadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310461603313E-01 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.16D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.69D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=1.70D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95091 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60668 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257080 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166898 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166904 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858555 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.866053 0.000000 14 H 0.000000 0.866053 Mulliken charges: 1 1 C -0.257077 2 C -0.257080 3 C -0.130155 4 C -0.166898 5 C -0.166904 6 C -0.130153 7 H 0.143790 8 H 0.134953 9 H 0.143784 10 H 0.134956 11 H 0.141445 12 H 0.141445 13 H 0.133947 14 H 0.133947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021663 2 C 0.021663 3 C 0.003792 4 C -0.025453 5 C -0.025459 6 C 0.003795 APT charges: 1 1 C -0.292198 2 C -0.292203 3 C -0.114429 4 C -0.193150 5 C -0.193155 6 C -0.114431 7 H 0.141423 8 H 0.140279 9 H 0.141415 10 H 0.140284 11 H 0.161461 12 H 0.161460 13 H 0.156623 14 H 0.156623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010500 2 C -0.010501 3 C 0.042194 4 C -0.031688 5 C -0.031695 6 C 0.042192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= 0.0002 Z= 0.0001 Tot= 0.7502 N-N= 1.329116253260D+02 E-N=-2.262877260746D+02 KE=-1.967729559093D+01 Exact polarizability: 58.332 0.000 57.143 0.001 -0.105 20.316 Approx polarizability: 45.761 0.002 38.548 0.001 -0.675 13.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1677 -1.7143 -0.1051 0.0153 0.2597 1.6640 Low frequencies --- 120.2294 268.2441 437.7908 Diagonal vibrational polarizability: 2.9431579 2.0004100 7.3822414 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.2294 268.2441 437.7908 Red. masses -- 1.7159 2.1101 1.9537 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4879 0.3594 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.14 -0.03 0.00 0.05 0.00 0.01 0.00 2 6 0.03 -0.04 0.14 0.03 0.00 0.05 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 -0.01 -0.12 4 6 -0.02 -0.01 -0.08 0.01 0.01 0.12 0.01 0.02 0.17 5 6 -0.02 0.01 0.08 -0.01 0.01 0.12 0.01 -0.02 -0.17 6 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 0.01 0.12 7 1 0.28 -0.25 0.22 0.29 -0.03 0.12 0.21 -0.04 0.06 8 1 -0.12 0.04 0.42 -0.10 0.00 0.26 -0.12 -0.01 0.18 9 1 0.28 0.25 -0.22 -0.29 -0.03 0.12 0.21 0.04 -0.06 10 1 -0.12 -0.04 -0.42 0.10 0.00 0.26 -0.12 0.01 -0.18 11 1 -0.03 -0.03 -0.23 0.03 0.00 0.18 0.04 0.08 0.55 12 1 -0.03 0.03 0.23 -0.03 0.00 0.18 0.04 -0.08 -0.55 13 1 -0.05 0.02 0.17 0.04 -0.04 -0.49 -0.03 0.02 0.21 14 1 -0.05 -0.02 -0.17 -0.04 -0.04 -0.49 -0.03 -0.02 -0.21 4 5 6 A A A Frequencies -- 493.9162 550.5305 711.6125 Red. masses -- 3.7270 5.9366 1.3253 Frc consts -- 0.5357 1.0601 0.3954 IR Inten -- 7.3220 0.5003 88.4784 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 0.06 0.19 -0.05 0.04 -0.01 -0.03 0.06 2 6 -0.17 0.17 0.06 0.19 0.05 -0.04 0.01 -0.03 0.06 3 6 -0.11 -0.05 -0.03 0.00 0.37 -0.01 0.03 -0.03 0.01 4 6 -0.15 -0.14 0.02 -0.22 0.03 0.01 0.07 0.05 0.02 5 6 0.15 -0.14 0.02 -0.22 -0.03 -0.01 -0.07 0.05 0.02 6 6 0.11 -0.05 -0.03 0.00 -0.37 0.01 -0.03 -0.03 0.01 7 1 -0.34 0.31 -0.02 0.23 0.01 -0.02 -0.30 0.19 -0.07 8 1 -0.13 0.05 -0.12 0.05 -0.15 -0.02 0.19 -0.10 -0.30 9 1 0.34 0.31 -0.02 0.23 -0.01 0.02 0.30 0.19 -0.07 10 1 0.13 0.05 -0.12 0.05 0.15 0.02 -0.19 -0.10 -0.30 11 1 -0.20 -0.06 -0.10 -0.09 -0.19 0.07 0.06 -0.01 -0.26 12 1 0.20 -0.06 -0.10 -0.09 0.19 -0.07 -0.06 -0.01 -0.26 13 1 -0.05 -0.06 -0.26 0.06 -0.36 -0.12 0.08 -0.07 -0.36 14 1 0.05 -0.06 -0.26 0.06 0.36 0.12 -0.08 -0.07 -0.36 7 8 9 A A A Frequencies -- 794.9058 824.6482 897.5159 Red. masses -- 1.4094 1.2475 3.1167 Frc consts -- 0.5247 0.4998 1.4792 IR Inten -- 37.9686 1.2218 2.3190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 0.13 0.09 -0.06 2 6 0.03 -0.01 -0.06 0.02 0.00 0.06 -0.13 0.09 -0.06 3 6 0.00 0.06 0.06 0.00 0.02 0.05 -0.01 -0.18 0.05 4 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 0.15 0.09 0.00 5 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 -0.15 0.09 0.00 6 6 0.00 0.06 0.06 0.00 -0.02 -0.05 0.01 -0.18 0.05 7 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 0.09 -0.23 0.06 8 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 -0.26 0.27 0.34 9 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 -0.09 -0.23 0.06 10 1 0.02 0.09 0.11 0.14 0.01 0.14 0.26 0.27 0.34 11 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 0.11 0.09 -0.19 12 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 -0.11 0.09 -0.19 13 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 0.04 -0.17 -0.05 14 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 -0.04 -0.17 -0.05 10 11 12 A A A Frequencies -- 949.3595 952.7241 977.6633 Red. masses -- 1.3629 1.6765 2.3251 Frc consts -- 0.7238 0.8966 1.3094 IR Inten -- 0.9278 1.0246 6.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.07 0.06 -0.06 -0.13 -0.13 -0.01 2 6 0.00 0.00 -0.01 0.07 -0.06 0.06 -0.13 0.13 0.01 3 6 0.01 0.02 0.09 -0.03 -0.03 0.00 0.07 0.08 0.06 4 6 -0.02 -0.01 -0.08 -0.03 -0.02 -0.12 0.03 -0.01 -0.10 5 6 0.02 -0.01 -0.08 -0.03 0.02 0.12 0.03 0.01 0.10 6 6 -0.01 0.02 0.09 -0.03 0.03 0.00 0.07 -0.08 -0.06 7 1 -0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 8 1 0.03 0.09 0.04 0.19 -0.09 -0.19 -0.12 0.24 0.17 9 1 0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 10 1 -0.03 0.09 0.04 0.19 0.09 0.19 -0.12 -0.24 -0.17 11 1 0.03 0.06 0.43 0.02 0.07 0.57 0.13 -0.05 0.39 12 1 -0.03 0.06 0.43 0.02 -0.07 -0.57 0.13 0.05 -0.39 13 1 0.03 -0.04 -0.50 -0.12 0.04 0.03 0.26 -0.05 0.29 14 1 -0.03 -0.04 -0.50 -0.12 -0.04 -0.03 0.26 0.05 -0.29 13 14 15 A A A Frequencies -- 1034.1238 1045.0804 1076.0680 Red. masses -- 2.1964 1.7769 2.4795 Frc consts -- 1.3839 1.1434 1.6916 IR Inten -- 1.4529 13.8513 1.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 2 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 3 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 4 6 -0.01 0.00 -0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 5 6 -0.01 0.00 0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 6 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 7 1 0.40 -0.09 -0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 8 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 9 1 0.40 0.09 0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 10 1 -0.22 0.14 -0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 11 1 -0.05 0.11 0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 12 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 13 1 -0.21 0.08 0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 14 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 16 17 18 A A A Frequencies -- 1132.1427 1146.9919 1174.0422 Red. masses -- 1.1553 1.1384 1.2086 Frc consts -- 0.8724 0.8824 0.9816 IR Inten -- 5.2731 2.0207 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 2 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 3 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 6 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 7 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 8 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 9 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 10 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.14 -0.22 0.01 11 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 -0.28 0.57 -0.03 12 1 0.05 0.08 -0.02 0.05 0.13 -0.01 -0.28 -0.57 0.03 13 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 14 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 19 20 21 A A A Frequencies -- 1202.5806 1210.6399 1262.4080 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1086 3.4157 16.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 0.03 0.02 2 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 0.03 0.02 3 6 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 7 1 -0.03 -0.10 0.01 0.28 0.39 0.05 0.43 -0.21 0.16 8 1 -0.05 -0.14 -0.04 0.21 0.30 -0.02 0.20 -0.10 -0.43 9 1 0.03 -0.10 0.01 0.28 -0.39 -0.05 -0.43 -0.21 0.16 10 1 0.05 -0.14 -0.04 0.21 -0.30 0.02 -0.20 -0.10 -0.43 11 1 -0.16 0.33 -0.03 0.06 -0.14 0.01 0.01 -0.02 0.00 12 1 0.16 0.33 -0.03 0.06 0.14 -0.01 -0.01 -0.02 0.00 13 1 -0.57 0.01 -0.05 -0.32 0.02 -0.02 0.04 -0.01 0.00 14 1 0.57 0.01 -0.05 -0.32 -0.03 0.02 -0.04 -0.01 0.00 22 23 24 A A A Frequencies -- 1266.2855 1301.6314 1311.5407 Red. masses -- 1.1003 2.5175 1.2958 Frc consts -- 1.0395 2.5130 1.3133 IR Inten -- 35.8644 11.1525 0.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 -0.10 0.23 0.00 0.01 -0.04 -0.01 2 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 -0.01 -0.04 -0.01 3 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 4 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 6 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 7 1 -0.36 0.30 -0.14 0.21 0.27 0.03 0.11 0.18 0.01 8 1 -0.16 0.19 0.44 0.19 0.17 -0.08 0.14 0.21 0.01 9 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 -0.11 0.18 0.01 10 1 -0.16 -0.19 -0.44 0.19 -0.17 0.08 -0.14 0.21 0.01 11 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 0.21 -0.41 0.03 12 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 -0.20 -0.41 0.03 13 1 0.00 0.00 0.00 0.41 -0.06 0.06 -0.40 0.00 -0.05 14 1 0.00 0.00 0.00 0.41 0.06 -0.06 0.40 0.00 -0.05 25 26 27 A A A Frequencies -- 1353.4159 1376.3445 1755.2422 Red. masses -- 1.9348 2.4283 9.2174 Frc consts -- 2.0881 2.7102 16.7313 IR Inten -- 16.8085 1.5728 4.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 2 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 3 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 4 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 5 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 6 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 7 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 8 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 9 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 10 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 11 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.23 0.04 0.02 12 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 13 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 14 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 28 29 30 A A A Frequencies -- 1776.7650 2657.4774 2675.9428 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8093 4.4836 4.5906 IR Inten -- 3.3371 1.7801 78.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 2 6 -0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 3 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.05 -0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 8 1 -0.08 -0.09 0.07 0.32 -0.21 0.20 -0.35 0.23 -0.22 9 1 0.05 -0.05 -0.03 -0.15 -0.06 -0.53 -0.15 -0.07 -0.49 10 1 0.08 -0.09 0.07 0.32 0.21 -0.20 0.36 0.23 -0.22 11 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 14 1 -0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 2737.1058 2738.1078 2748.4122 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6438 4.6195 4.7585 IR Inten -- 16.5782 55.0421 79.9184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.03 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.04 0.00 7 1 -0.11 0.04 0.46 -0.10 0.04 0.42 0.00 0.00 -0.02 8 1 -0.37 0.24 -0.27 -0.40 0.26 -0.29 0.04 -0.03 0.03 9 1 0.11 0.04 0.46 -0.10 -0.04 -0.42 0.00 0.00 -0.02 10 1 0.37 0.24 -0.27 -0.39 -0.25 0.28 -0.04 -0.02 0.03 11 1 0.00 0.00 0.00 -0.03 -0.01 0.00 0.37 0.18 -0.06 12 1 0.00 0.00 0.00 -0.03 0.01 0.00 -0.37 0.18 -0.05 13 1 0.00 -0.06 0.01 0.00 0.08 -0.01 -0.02 -0.56 0.06 14 1 0.00 -0.06 0.01 0.00 -0.08 0.01 0.02 -0.57 0.06 34 35 36 A A A Frequencies -- 2751.9780 2759.9823 2769.1861 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0718 93.1504 68.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 0.05 0.02 -0.01 5 6 -0.03 0.00 0.00 0.04 -0.02 0.01 0.05 -0.02 0.01 6 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.03 8 1 0.04 -0.02 0.03 -0.03 0.02 -0.02 0.04 -0.03 0.03 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 10 1 0.04 0.02 -0.03 0.02 0.02 -0.02 0.04 0.03 -0.03 11 1 0.31 0.15 -0.05 0.51 0.25 -0.08 -0.54 -0.27 0.08 12 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 -0.54 0.27 -0.08 13 1 0.02 0.61 -0.06 0.02 0.41 -0.04 0.01 0.34 -0.04 14 1 0.03 -0.60 0.06 -0.02 0.41 -0.04 0.01 -0.34 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03214 360.31484 681.97698 X 1.00000 0.00034 0.00000 Y -0.00034 1.00000 -0.00137 Z 0.00000 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08332 5.00879 2.64634 Zero-point vibrational energy 300517.7 (Joules/Mol) 71.82545 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.98 385.94 629.88 710.63 792.09 (Kelvin) 1023.85 1143.69 1186.48 1291.32 1365.91 1370.76 1406.64 1487.87 1503.64 1548.22 1628.90 1650.26 1689.18 1730.24 1741.84 1816.32 1821.90 1872.75 1887.01 1947.26 1980.25 2525.40 2556.37 3823.51 3850.08 3938.08 3939.52 3954.35 3959.48 3970.99 3984.24 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085829 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.545 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.732 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332400D-39 -39.478339 -90.902235 Total V=0 0.147918D+14 13.170021 30.325094 Vib (Bot) 0.111649D-51 -51.952145 -119.624235 Vib (Bot) 1 0.169964D+01 0.230357 0.530416 Vib (Bot) 2 0.721112D+00 -0.141997 -0.326961 Vib (Bot) 3 0.395565D+00 -0.402782 -0.927440 Vib (Bot) 4 0.334547D+00 -0.475542 -1.094976 Vib (Bot) 5 0.284912D+00 -0.545290 -1.255576 Vib (V=0) 0.496838D+01 0.696215 1.603094 Vib (V=0) 1 0.227166D+01 0.356343 0.820510 Vib (V=0) 2 0.137750D+01 0.139091 0.320269 Vib (V=0) 3 0.113755D+01 0.055971 0.128878 Vib (V=0) 4 0.110160D+01 0.042024 0.096763 Vib (V=0) 5 0.107548D+01 0.031601 0.072765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105732D+06 5.024206 11.568662 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003800 0.000008433 0.000001038 2 6 -0.000004369 0.000000018 0.000014213 3 6 -0.000002907 0.000012904 0.000002819 4 6 0.000006864 -0.000007008 -0.000001859 5 6 0.000001918 0.000011996 -0.000003217 6 6 0.000004534 -0.000017135 -0.000001420 7 1 -0.000003923 0.000002142 -0.000004835 8 1 0.000005337 -0.000007495 -0.000007430 9 1 -0.000004596 -0.000001087 -0.000004081 10 1 0.000001484 0.000000325 0.000001687 11 1 0.000000378 -0.000003874 0.000001333 12 1 0.000001719 0.000000343 -0.000001459 13 1 -0.000000824 -0.000002014 0.000001406 14 1 -0.000001817 0.000002451 0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017135 RMS 0.000005634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013071 RMS 0.000003302 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00605 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03563 Eigenvalues --- 0.03940 0.07337 0.07926 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24754 0.25234 0.25330 Eigenvalues --- 0.25400 0.26479 0.27524 0.27750 0.28135 Eigenvalues --- 0.34110 0.37318 0.39320 0.42064 0.67511 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 67.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91134 0.00000 0.00000 0.00000 0.00000 2.91133 R2 2.83804 -0.00001 0.00000 -0.00003 -0.00003 2.83801 R3 2.10146 0.00001 0.00000 0.00001 0.00001 2.10148 R4 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 R5 2.83800 0.00001 0.00000 0.00001 0.00001 2.83801 R6 2.10150 -0.00001 0.00000 -0.00002 -0.00002 2.10148 R7 2.09245 0.00001 0.00000 0.00004 0.00004 2.09249 R8 2.53656 -0.00001 0.00000 -0.00002 -0.00002 2.53654 R9 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R10 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R11 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R12 2.53653 0.00001 0.00000 0.00002 0.00002 2.53654 R13 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R14 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 A1 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 1.91219 0.00000 0.00000 0.00005 0.00005 1.91224 A3 1.90968 0.00000 0.00000 -0.00003 -0.00003 1.90965 A4 1.88453 0.00000 0.00000 0.00002 0.00002 1.88455 A5 1.92577 0.00000 0.00000 -0.00001 -0.00001 1.92577 A6 1.84833 0.00000 0.00000 -0.00001 -0.00001 1.84832 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.91226 0.00000 0.00000 -0.00003 -0.00003 1.91224 A9 1.90962 0.00000 0.00000 0.00002 0.00002 1.90965 A10 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A11 1.92575 0.00000 0.00000 0.00002 0.00002 1.92577 A12 1.84835 0.00000 0.00000 -0.00003 -0.00003 1.84832 A13 2.12768 0.00000 0.00000 -0.00001 -0.00001 2.12768 A14 2.01880 0.00000 0.00000 0.00002 0.00002 2.01882 A15 2.13626 0.00000 0.00000 -0.00002 -0.00002 2.13625 A16 2.10499 0.00000 0.00000 0.00001 0.00001 2.10500 A17 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A18 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A19 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A20 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 A21 2.13630 0.00000 0.00000 0.00001 0.00001 2.13631 A22 2.12767 0.00000 0.00000 0.00000 0.00000 2.12768 A23 2.01882 0.00000 0.00000 0.00000 0.00000 2.01882 A24 2.13625 0.00000 0.00000 0.00000 0.00000 2.13625 D1 -0.56978 0.00000 0.00000 -0.00005 -0.00005 -0.56983 D2 1.53660 0.00000 0.00000 -0.00006 -0.00006 1.53653 D3 -2.72734 0.00000 0.00000 -0.00010 -0.00010 -2.72744 D4 1.53654 0.00000 0.00000 -0.00001 -0.00001 1.53653 D5 -2.64027 0.00000 0.00000 -0.00002 -0.00002 -2.64029 D6 -0.62102 0.00000 0.00000 -0.00006 -0.00006 -0.62108 D7 -2.72744 0.00000 0.00000 0.00000 0.00000 -2.72744 D8 -0.62106 0.00000 0.00000 -0.00002 -0.00002 -0.62108 D9 1.39819 0.00000 0.00000 -0.00005 -0.00005 1.39814 D10 0.40857 0.00000 0.00000 0.00013 0.00013 0.40870 D11 -2.76420 0.00000 0.00000 0.00009 0.00009 -2.76410 D12 -1.71331 0.00000 0.00000 0.00007 0.00007 -1.71324 D13 1.39711 0.00000 0.00000 0.00003 0.00003 1.39714 D14 2.55739 0.00000 0.00000 0.00007 0.00007 2.55746 D15 -0.61537 0.00000 0.00000 0.00003 0.00003 -0.61534 D16 0.40869 0.00000 0.00000 0.00001 0.00001 0.40870 D17 -2.76408 0.00000 0.00000 -0.00003 -0.00003 -2.76410 D18 -1.71328 0.00000 0.00000 0.00004 0.00004 -1.71324 D19 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D20 2.55740 0.00000 0.00000 0.00006 0.00006 2.55746 D21 -0.61536 0.00000 0.00000 0.00002 0.00002 -0.61534 D22 -0.02728 0.00000 0.00000 -0.00004 -0.00004 -0.02732 D23 3.11694 0.00000 0.00000 -0.00008 -0.00008 3.11686 D24 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D25 0.00862 0.00000 0.00000 -0.00004 -0.00004 0.00858 D26 -0.18608 0.00000 0.00000 0.00012 0.00012 -0.18596 D27 2.95313 0.00000 0.00000 0.00005 0.00005 2.95318 D28 2.95302 0.00000 0.00000 0.00016 0.00016 2.95318 D29 -0.19095 0.00000 0.00000 0.00009 0.00009 -0.19086 D30 -0.02715 0.00000 0.00000 -0.00017 -0.00017 -0.02732 D31 -3.13547 0.00000 0.00000 -0.00013 -0.00013 -3.13560 D32 3.11695 0.00000 0.00000 -0.00010 -0.00010 3.11686 D33 0.00864 0.00000 0.00000 -0.00006 -0.00006 0.00858 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.397314D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,9) 1.112 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1073 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1121 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1073 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4647 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3423 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3677 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5603 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.4165 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.9755 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.3387 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9015 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3659 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5647 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4134 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.9766 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.3372 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9027 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.9073 -DE/DX = 0.0 ! ! A14 A(2,3,14) 115.6685 -DE/DX = 0.0 ! ! A15 A(4,3,14) 122.399 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6071 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.4023 -DE/DX = 0.0 ! ! A18 A(5,4,11) 116.9904 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6075 -DE/DX = 0.0 ! ! A20 A(4,5,12) 116.9912 -DE/DX = 0.0 ! ! A21 A(6,5,12) 122.4011 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9067 -DE/DX = 0.0 ! ! A23 A(1,6,13) 115.67 -DE/DX = 0.0 ! ! A24 A(5,6,13) 122.3981 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.6458 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 88.0406 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -156.2651 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 88.0374 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -151.2762 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -35.5819 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -156.2705 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -35.5841 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 80.1102 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 23.4092 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -158.3769 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -98.1656 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 80.0483 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 146.5278 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -35.2584 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 23.416 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -158.3699 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -98.164 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 80.0501 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 146.5281 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -35.2578 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.5631 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 178.5873 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -179.6567 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.4938 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -10.6616 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 169.202 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 169.1958 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -10.9406 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.5556 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -179.649 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 178.5883 -DE/DX = 0.0 ! ! 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:22:06 2018.