Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10308. 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. 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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 10-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial Exercises\Butadiene2.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 0. -0.93521 0. H -0.49165 -1.89733 -0.17509 C -0.90957 0.21754 0. H -1.95965 -0.03683 0.17509 C -0.54502 1.48777 -0.19132 H 0.47407 1.80091 -0.36856 C 1.32019 -0.87614 0.19133 H 1.8618 0.04216 0.36857 H 1.95627 -1.74931 0.18392 H -1.24629 2.3095 -0.18392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(1,3) 1.4684 estimate D2E/DX2 ! ! R3 R(1,7) 1.3353 estimate D2E/DX2 ! ! R4 R(3,4) 1.0945 estimate D2E/DX2 ! ! R5 R(3,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,6) 1.0808 estimate D2E/DX2 ! ! R7 R(5,10) 1.0803 estimate D2E/DX2 ! ! R8 R(7,8) 1.0808 estimate D2E/DX2 ! ! R9 R(7,9) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3195 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.3918 estimate D2E/DX2 ! ! A3 A(3,1,7) 125.2886 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3196 estimate D2E/DX2 ! ! A5 A(1,3,5) 125.2885 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.3919 estimate D2E/DX2 ! ! A7 A(3,5,6) 123.8183 estimate D2E/DX2 ! ! A8 A(3,5,10) 123.0512 estimate D2E/DX2 ! ! A9 A(6,5,10) 113.1305 estimate D2E/DX2 ! ! A10 A(1,7,8) 123.8184 estimate D2E/DX2 ! ! A11 A(1,7,9) 123.0513 estimate D2E/DX2 ! ! A12 A(8,7,9) 113.1303 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 20.22 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -159.78 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -159.78 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 20.22 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,7,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,10) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.935214 0.000000 2 1 0 -0.491651 -1.897329 -0.175086 3 6 0 -0.909566 0.217541 0.000000 4 1 0 -1.959649 -0.036829 0.175086 5 6 0 -0.545025 1.487766 -0.191324 6 1 0 0.474069 1.800910 -0.368563 7 6 0 1.320192 -0.876137 0.191325 8 1 0 1.861800 0.042163 0.368565 9 1 0 1.956266 -1.749307 0.183922 10 1 0 -1.246287 2.309498 -0.183921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094550 0.000000 3 C 1.468385 2.162864 0.000000 4 H 2.162862 2.395642 1.094547 0.000000 5 C 2.490881 3.385554 1.335278 2.111825 0.000000 6 H 2.801242 3.827143 2.134794 3.097712 1.080753 7 C 1.335291 2.111839 2.490895 3.385566 3.035374 8 H 2.134808 3.097727 2.801262 3.827159 2.862874 9 H 2.126864 2.478526 3.480705 4.273997 4.108029 10 H 3.480692 4.273985 2.126851 2.478512 1.080309 6 7 8 9 10 6 H 0.000000 7 C 2.862863 0.000000 8 H 2.358463 1.080754 0.000000 9 H 3.886668 1.080310 1.803436 0.000000 10 H 1.803435 4.108029 3.886676 5.183199 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731050 0.570311 0.067792 2 1 0 1.163716 1.552248 0.283751 3 6 0 -0.731062 0.570304 -0.067793 4 1 0 -1.163737 1.552234 -0.283752 5 6 0 -1.516808 -0.502701 0.051488 6 1 0 -1.149390 -1.496711 0.263560 7 6 0 1.516818 -0.502696 -0.051488 8 1 0 1.149413 -1.496713 -0.263559 9 1 0 2.591009 -0.461171 0.055559 10 1 0 -2.590999 -0.461189 -0.055558 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9346870 5.7790155 4.5682233 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6527872201 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467341504071E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03382 -0.94107 -0.80802 -0.67832 -0.61896 Alpha occ. eigenvalues -- -0.54909 -0.52519 -0.46153 -0.43830 -0.42962 Alpha occ. eigenvalues -- -0.35319 Alpha virt. eigenvalues -- 0.01276 0.07158 0.16119 0.19129 0.21273 Alpha virt. eigenvalues -- 0.21514 0.21634 0.23137 0.23276 0.23436 Alpha virt. eigenvalues -- 0.24393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113393 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113393 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861604 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.325430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847900 7 C 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.325429 0.000000 0.000000 0.000000 8 H 0.000000 0.847901 0.000000 0.000000 9 H 0.000000 0.000000 0.851674 0.000000 10 H 0.000000 0.000000 0.000000 0.851673 Mulliken charges: 1 1 C -0.113393 2 H 0.138396 3 C -0.113393 4 H 0.138396 5 C -0.325430 6 H 0.152100 7 C -0.325429 8 H 0.152099 9 H 0.148326 10 H 0.148327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025003 3 C 0.025003 5 C -0.025003 7 C -0.025003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0904 Z= 0.0000 Tot= 0.0904 N-N= 7.065278722012D+01 E-N=-1.144244684311D+02 KE=-1.311338821073D+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 0.000826631 -0.000174444 -0.001124907 2 1 -0.000284461 -0.000008597 0.000176117 3 6 0.000020580 0.000827705 0.001127324 4 1 -0.000076697 -0.000275899 -0.000175683 5 6 0.000394051 -0.000664598 0.000187175 6 1 -0.000036771 -0.000189036 -0.000283738 7 6 -0.000571479 0.000537367 -0.000189596 8 1 -0.000193895 0.000007276 0.000283438 9 1 -0.000035751 -0.000034523 0.000162862 10 1 -0.000042208 -0.000025252 -0.000162994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127324 RMS 0.000437313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993516 RMS 0.000408414 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01184 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34292 0.34292 0.35903 0.35904 0.35934 Eigenvalues --- 0.35957 0.35957 0.58273 0.58276 RFO step: Lambda=-6.40405004D-05 EMin= 1.18415377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01339874 RMS(Int)= 0.00012461 Iteration 2 RMS(Cart)= 0.00019140 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06840 0.00011 0.00000 0.00031 0.00031 2.06871 R2 2.77485 -0.00042 0.00000 -0.00116 -0.00116 2.77368 R3 2.52333 -0.00073 0.00000 -0.00126 -0.00126 2.52208 R4 2.06839 0.00011 0.00000 0.00032 0.00032 2.06871 R5 2.52331 -0.00071 0.00000 -0.00122 -0.00122 2.52209 R6 2.04233 -0.00004 0.00000 -0.00012 -0.00012 2.04221 R7 2.04149 0.00001 0.00000 0.00002 0.00002 2.04151 R8 2.04233 -0.00004 0.00000 -0.00012 -0.00012 2.04221 R9 2.04149 0.00001 0.00000 0.00002 0.00002 2.04151 A1 1.99525 0.00025 0.00000 0.00074 0.00071 1.99596 A2 2.10123 0.00074 0.00000 0.00377 0.00374 2.10497 A3 2.18670 -0.00099 0.00000 -0.00451 -0.00455 2.18215 A4 1.99525 0.00025 0.00000 0.00074 0.00070 1.99596 A5 2.18670 -0.00099 0.00000 -0.00451 -0.00454 2.18215 A6 2.10124 0.00074 0.00000 0.00377 0.00374 2.10498 A7 2.16104 -0.00019 0.00000 -0.00120 -0.00123 2.15981 A8 2.14765 0.00008 0.00000 0.00048 0.00046 2.14810 A9 1.97450 0.00012 0.00000 0.00072 0.00070 1.97520 A10 2.16104 -0.00019 0.00000 -0.00121 -0.00123 2.15981 A11 2.14765 0.00008 0.00000 0.00048 0.00045 2.14810 A12 1.97450 0.00012 0.00000 0.00073 0.00071 1.97520 D1 0.35291 -0.00012 0.00000 0.00159 0.00160 0.35451 D2 -2.78869 0.00020 0.00000 0.01679 0.01679 -2.77190 D3 -2.78869 0.00020 0.00000 0.01679 0.01679 -2.77190 D4 0.35291 0.00052 0.00000 0.03199 0.03198 0.38488 D5 3.14159 0.00043 0.00000 0.01680 0.01680 -3.12479 D6 0.00000 0.00003 0.00000 0.00313 0.00314 0.00314 D7 0.00000 0.00009 0.00000 0.00074 0.00073 0.00073 D8 3.14159 -0.00031 0.00000 -0.01293 -0.01294 3.12866 D9 0.00000 0.00009 0.00000 0.00074 0.00073 0.00073 D10 3.14159 -0.00031 0.00000 -0.01293 -0.01294 3.12866 D11 3.14159 0.00043 0.00000 0.01680 0.01680 -3.12479 D12 0.00000 0.00003 0.00000 0.00313 0.00314 0.00314 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.038971 0.001800 NO RMS Displacement 0.013390 0.001200 NO Predicted change in Energy=-3.206728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000204 -0.934602 -0.008684 2 1 0 -0.492033 -1.895477 -0.189858 3 6 0 -0.908918 0.217590 0.008685 4 1 0 -1.957933 -0.037646 0.189861 5 6 0 -0.542798 1.485350 -0.191257 6 1 0 0.474257 1.792452 -0.389186 7 6 0 1.318349 -0.873412 0.191257 8 1 0 1.853597 0.044313 0.389186 9 1 0 1.957030 -1.744679 0.182950 10 1 0 -1.241605 2.309176 -0.182950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094715 0.000000 3 C 1.467771 2.162930 0.000000 4 H 2.162926 2.396787 1.094716 0.000000 5 C 2.486837 3.381209 1.334630 2.113617 0.000000 6 H 2.793982 3.817627 2.133464 3.098404 1.080689 7 C 1.334626 2.113610 2.486832 3.381202 3.028852 8 H 2.133458 3.098397 2.793975 3.817619 2.855909 9 H 2.126526 2.481861 3.477718 4.270942 4.101495 10 H 3.477724 4.270951 2.126533 2.481873 1.080319 6 7 8 9 10 6 H 0.000000 7 C 2.855913 0.000000 8 H 2.358905 1.080688 0.000000 9 H 3.877790 1.080318 1.803809 0.000000 10 H 1.803808 4.101496 3.877786 5.176765 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729989 0.570029 0.075545 2 1 0 1.161030 1.551656 0.296936 3 6 0 -0.729985 0.570032 -0.075545 4 1 0 -1.161017 1.551663 -0.296935 5 6 0 -1.513482 -0.502682 0.053510 6 1 0 -1.144240 -1.491351 0.286067 7 6 0 1.513479 -0.502685 -0.053510 8 1 0 1.144230 -1.491350 -0.286069 9 1 0 2.587834 -0.464392 0.053180 10 1 0 -2.587838 -0.464387 -0.053180 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9052096 5.7974365 4.5842816 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6827411902 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000040 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467017209443E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0036 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 0.000090808 -0.000762558 0.000237021 2 1 0.000021090 0.000131139 -0.000348476 3 6 -0.000719324 0.000271109 -0.000238013 4 1 0.000132674 -0.000009121 0.000348337 5 6 0.000054429 0.000188772 -0.000666885 6 1 0.000080357 0.000009683 0.000123863 7 6 0.000201740 0.000009426 0.000667808 8 1 0.000028893 0.000076300 -0.000123737 9 1 0.000067023 0.000027347 -0.000234687 10 1 0.000042310 0.000057903 0.000234769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762558 RMS 0.000300340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658230 RMS 0.000207152 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.24D-05 DEPred=-3.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 5.0454D-01 1.5264D-01 Trust test= 1.01D+00 RLast= 5.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00704 0.02115 0.02370 0.02905 0.02945 Eigenvalues --- 0.02945 0.04540 0.15657 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.20201 0.22000 Eigenvalues --- 0.34292 0.34320 0.35903 0.35904 0.35957 Eigenvalues --- 0.35957 0.37551 0.58275 0.60487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.13284378D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01144 -0.01144 Iteration 1 RMS(Cart)= 0.01628096 RMS(Int)= 0.00012454 Iteration 2 RMS(Cart)= 0.00017198 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06871 -0.00007 0.00000 -0.00003 -0.00003 2.06868 R2 2.77368 0.00066 -0.00001 0.00125 0.00123 2.77492 R3 2.52208 0.00035 -0.00001 -0.00006 -0.00007 2.52201 R4 2.06871 -0.00007 0.00000 -0.00003 -0.00003 2.06868 R5 2.52209 0.00034 -0.00001 -0.00005 -0.00006 2.52202 R6 2.04221 0.00006 0.00000 0.00009 0.00009 2.04230 R7 2.04151 0.00002 0.00000 0.00006 0.00006 2.04157 R8 2.04221 0.00006 0.00000 0.00009 0.00009 2.04230 R9 2.04151 0.00002 0.00000 0.00006 0.00006 2.04157 A1 1.99596 0.00005 0.00001 0.00050 0.00051 1.99647 A2 2.10497 0.00019 0.00004 0.00293 0.00297 2.10794 A3 2.18215 -0.00024 -0.00005 -0.00345 -0.00350 2.17865 A4 1.99596 0.00005 0.00001 0.00051 0.00051 1.99647 A5 2.18215 -0.00024 -0.00005 -0.00345 -0.00350 2.17865 A6 2.10498 0.00018 0.00004 0.00293 0.00297 2.10795 A7 2.15981 -0.00005 -0.00001 -0.00091 -0.00093 2.15888 A8 2.14810 0.00005 0.00001 0.00058 0.00058 2.14868 A9 1.97520 0.00000 0.00001 0.00038 0.00038 1.97558 A10 2.15981 -0.00005 -0.00001 -0.00091 -0.00093 2.15888 A11 2.14810 0.00005 0.00001 0.00058 0.00058 2.14868 A12 1.97520 0.00000 0.00001 0.00037 0.00038 1.97558 D1 0.35451 0.00038 0.00002 0.02795 0.02797 0.38248 D2 -2.77190 0.00024 0.00019 0.02901 0.02920 -2.74269 D3 -2.77190 0.00024 0.00019 0.02901 0.02920 -2.74269 D4 0.38488 0.00009 0.00037 0.03007 0.03043 0.41532 D5 -3.12479 -0.00019 0.00019 0.00119 0.00138 -3.12340 D6 0.00314 0.00013 0.00004 0.00517 0.00521 0.00835 D7 0.00073 -0.00004 0.00001 0.00005 0.00006 0.00079 D8 3.12866 0.00028 -0.00015 0.00403 0.00388 3.13254 D9 0.00073 -0.00004 0.00001 0.00005 0.00006 0.00079 D10 3.12866 0.00028 -0.00015 0.00403 0.00388 3.13253 D11 -3.12479 -0.00019 0.00019 0.00119 0.00139 -3.12340 D12 0.00314 0.00013 0.00004 0.00517 0.00521 0.00834 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.045559 0.001800 NO RMS Displacement 0.016279 0.001200 NO Predicted change in Energy=-1.707582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000223 -0.934908 -0.013693 2 1 0 -0.490436 -1.893268 -0.211600 3 6 0 -0.909210 0.217677 0.013695 4 1 0 -1.955413 -0.036607 0.211602 5 6 0 -0.542295 1.483276 -0.197916 6 1 0 0.472810 1.785221 -0.413295 7 6 0 1.316447 -0.872441 0.197916 8 1 0 1.846225 0.044588 0.413294 9 1 0 1.959056 -1.740693 0.179127 10 1 0 -1.237258 2.310219 -0.179127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094699 0.000000 3 C 1.468424 2.163843 0.000000 4 H 2.163843 2.402592 1.094701 0.000000 5 C 2.485132 3.376970 1.334596 2.115338 0.000000 6 H 2.789646 3.807861 2.132954 3.099326 1.080739 7 C 1.334589 2.115329 2.485124 3.376963 3.026715 8 H 2.132945 3.099316 2.789635 3.807851 2.854546 9 H 2.126851 2.485147 3.476999 4.269430 4.097913 10 H 3.477007 4.269438 2.126859 2.485158 1.080353 6 7 8 9 10 6 H 0.000000 7 C 2.854552 0.000000 8 H 2.366289 1.080738 0.000000 9 H 3.871945 1.080352 1.804104 0.000000 10 H 1.804103 4.097914 3.871940 5.172490 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729679 0.569848 0.081489 2 1 0 1.157899 1.548677 0.319998 3 6 0 -0.729673 0.569852 -0.081488 4 1 0 -1.157885 1.548687 -0.319997 5 6 0 -1.512234 -0.502147 0.058387 6 1 0 -1.142074 -1.486090 0.309053 7 6 0 1.512228 -0.502150 -0.058387 8 1 0 1.142060 -1.486089 -0.309054 9 1 0 2.585543 -0.468808 0.060119 10 1 0 -2.585549 -0.468799 -0.060119 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8765233 5.8012165 4.5930182 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6891958041 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.466708482582E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0036 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 -0.000130504 -0.000502985 0.000331555 2 1 0.000166964 0.000219490 -0.000371656 3 6 -0.000518113 -0.000000586 -0.000333090 4 1 0.000253344 0.000112230 0.000371388 5 6 -0.000143007 0.000229346 -0.000345634 6 1 0.000054710 0.000058785 0.000071021 7 6 0.000199068 -0.000192023 0.000347059 8 1 0.000070891 0.000040091 -0.000070777 9 1 0.000009626 0.000035602 -0.000069954 10 1 0.000037021 0.000000050 0.000070090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518113 RMS 0.000231903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506463 RMS 0.000174025 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-05 DEPred=-1.71D-05 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 5.0454D-01 1.7873D-01 Trust test= 1.81D+00 RLast= 5.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.02116 0.02468 0.02945 0.02945 Eigenvalues --- 0.03116 0.04325 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16314 0.22000 0.29796 Eigenvalues --- 0.34292 0.35754 0.35903 0.35909 0.35957 Eigenvalues --- 0.36423 0.37963 0.58275 0.60324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.74327130D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.15228 -3.78972 -0.36256 Iteration 1 RMS(Cart)= 0.11202142 RMS(Int)= 0.02174888 Iteration 2 RMS(Cart)= 0.03496181 RMS(Int)= 0.00047247 Iteration 3 RMS(Cart)= 0.00071381 RMS(Int)= 0.00003149 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00003149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06868 -0.00020 -0.00002 -0.00214 -0.00215 2.06653 R2 2.77492 0.00051 0.00471 0.00413 0.00883 2.78375 R3 2.52201 0.00030 -0.00075 -0.00010 -0.00084 2.52117 R4 2.06868 -0.00020 0.00000 -0.00214 -0.00214 2.06654 R5 2.52202 0.00029 -0.00071 -0.00012 -0.00083 2.52119 R6 2.04230 0.00005 0.00034 0.00045 0.00080 2.04310 R7 2.04157 -0.00002 0.00027 -0.00027 0.00000 2.04157 R8 2.04230 0.00005 0.00034 0.00046 0.00080 2.04310 R9 2.04157 -0.00002 0.00027 -0.00027 0.00000 2.04157 A1 1.99647 -0.00007 0.00238 -0.00002 0.00233 1.99880 A2 2.10794 -0.00012 0.01370 0.00451 0.01817 2.12611 A3 2.17865 0.00019 -0.01619 -0.00450 -0.02073 2.15792 A4 1.99647 -0.00007 0.00239 -0.00001 0.00234 1.99882 A5 2.17865 0.00019 -0.01618 -0.00450 -0.02072 2.15793 A6 2.10795 -0.00012 0.01368 0.00450 0.01815 2.12609 A7 2.15888 0.00004 -0.00429 -0.00115 -0.00546 2.15343 A8 2.14868 -0.00001 0.00257 0.00070 0.00326 2.15194 A9 1.97558 -0.00003 0.00184 0.00040 0.00223 1.97781 A10 2.15888 0.00004 -0.00429 -0.00115 -0.00546 2.15343 A11 2.14868 -0.00001 0.00257 0.00070 0.00326 2.15195 A12 1.97558 -0.00003 0.00184 0.00040 0.00222 1.97780 D1 0.38248 0.00038 0.11673 0.12856 0.24537 0.62785 D2 -2.74269 0.00025 0.12735 0.12967 0.25702 -2.48567 D3 -2.74269 0.00025 0.12735 0.12967 0.25702 -2.48567 D4 0.41532 0.00012 0.13796 0.13079 0.26867 0.68398 D5 -3.12340 -0.00014 0.01184 0.00675 0.01863 -3.10477 D6 0.00835 -0.00001 0.02276 0.00009 0.02289 0.03123 D7 0.00079 0.00000 0.00050 0.00552 0.00598 0.00677 D8 3.13254 0.00013 0.01142 -0.00114 0.01024 -3.14041 D9 0.00079 0.00000 0.00050 0.00552 0.00599 0.00677 D10 3.13253 0.00013 0.01141 -0.00113 0.01024 -3.14041 D11 -3.12340 -0.00014 0.01185 0.00675 0.01863 -3.10477 D12 0.00834 -0.00001 0.02276 0.00009 0.02289 0.03123 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.399249 0.001800 NO RMS Displacement 0.142001 0.001200 NO Predicted change in Energy=-1.246521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010449 -0.926913 -0.059539 2 1 0 -0.467588 -1.848741 -0.402451 3 6 0 -0.899051 0.225757 0.059540 4 1 0 -1.906798 -0.024732 0.402452 5 6 0 -0.552541 1.475898 -0.251995 6 1 0 0.425574 1.746798 -0.624568 7 6 0 1.306887 -0.880692 0.251995 8 1 0 1.797868 0.007584 0.624566 9 1 0 1.969237 -1.729376 0.161503 10 1 0 -1.223888 2.317481 -0.161498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093560 0.000000 3 C 1.473099 2.168672 0.000000 4 H 2.168688 2.458903 1.093567 0.000000 5 C 2.475379 3.329126 1.334157 2.124666 0.000000 6 H 2.764113 3.711465 2.129836 3.103716 1.081160 7 C 1.334144 2.124659 2.475364 3.329125 3.043845 8 H 2.129824 3.103707 2.764095 3.711459 2.906669 9 H 2.128298 2.504078 3.472753 4.241169 4.099283 10 H 3.472763 4.241162 2.128306 2.504071 1.080351 6 7 8 9 10 6 H 0.000000 7 C 2.906678 0.000000 8 H 2.543304 1.081160 0.000000 9 H 3.883888 1.080352 1.805775 0.000000 10 H 1.805779 4.099281 3.883881 5.165019 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723942 0.556989 0.135725 2 1 0 1.113448 1.503281 0.521329 3 6 0 -0.723931 0.556994 -0.135723 4 1 0 -1.113449 1.503288 -0.521329 5 6 0 -1.519008 -0.489410 0.094204 6 1 0 -1.166773 -1.425085 0.505726 7 6 0 1.519000 -0.489412 -0.094205 8 1 0 1.166756 -1.425082 -0.505727 9 1 0 2.580248 -0.483690 0.107987 10 1 0 -2.580254 -0.483672 -0.107992 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0214954 5.7195825 4.6397686 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6736887502 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001351 0.000000 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465477484046E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0035 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 -0.001149941 0.001308020 0.001766531 2 1 0.000693489 0.000393337 -0.000712131 3 6 0.001005055 -0.001404384 -0.001769481 4 1 0.000547910 0.000582658 0.000710931 5 6 -0.000936448 -0.000016782 0.000528070 6 1 0.000052154 0.000255747 0.000359850 7 6 -0.000216640 -0.000907332 -0.000524282 8 1 0.000261540 -0.000008149 -0.000359459 9 1 -0.000209821 0.000001430 0.000388015 10 1 -0.000047299 -0.000204544 -0.000388044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769481 RMS 0.000766832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726273 RMS 0.000626555 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.23D-04 DEPred=-1.25D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 5.0454D-01 1.5538D+00 Trust test= 9.88D-01 RLast= 5.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00087 0.02126 0.02468 0.02945 0.02945 Eigenvalues --- 0.03335 0.04264 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16010 0.16363 0.22001 0.31716 Eigenvalues --- 0.34292 0.35843 0.35903 0.35914 0.35957 Eigenvalues --- 0.37238 0.40318 0.58276 0.60450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.38899781D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19938 -3.01443 2.16585 0.64921 Iteration 1 RMS(Cart)= 0.01303112 RMS(Int)= 0.00012872 Iteration 2 RMS(Cart)= 0.00013683 RMS(Int)= 0.00003832 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06653 -0.00041 -0.00054 0.00016 -0.00039 2.06614 R2 2.78375 -0.00104 -0.00096 -0.00352 -0.00448 2.77927 R3 2.52117 -0.00031 0.00084 -0.00190 -0.00106 2.52011 R4 2.06654 -0.00042 -0.00055 0.00016 -0.00039 2.06615 R5 2.52119 -0.00033 0.00081 -0.00188 -0.00107 2.52012 R6 2.04310 -0.00001 -0.00003 -0.00017 -0.00019 2.04290 R7 2.04157 -0.00016 -0.00019 -0.00016 -0.00035 2.04122 R8 2.04310 -0.00001 -0.00002 -0.00017 -0.00019 2.04290 R9 2.04157 -0.00016 -0.00019 -0.00016 -0.00035 2.04122 A1 1.99880 -0.00048 -0.00144 0.00040 -0.00099 1.99781 A2 2.12611 -0.00124 -0.00717 0.00187 -0.00526 2.12085 A3 2.15792 0.00173 0.00868 -0.00222 0.00650 2.16443 A4 1.99882 -0.00048 -0.00144 0.00039 -0.00100 1.99781 A5 2.15793 0.00173 0.00867 -0.00221 0.00650 2.16443 A6 2.12609 -0.00124 -0.00717 0.00188 -0.00525 2.12084 A7 2.15343 0.00031 0.00232 -0.00085 0.00148 2.15491 A8 2.15194 -0.00018 -0.00128 0.00030 -0.00096 2.15097 A9 1.97781 -0.00012 -0.00108 0.00056 -0.00051 1.97730 A10 2.15343 0.00031 0.00232 -0.00085 0.00148 2.15491 A11 2.15195 -0.00018 -0.00128 0.00029 -0.00097 2.15098 A12 1.97780 -0.00012 -0.00109 0.00057 -0.00051 1.97730 D1 0.62785 0.00047 -0.03087 0.03424 0.00328 0.63113 D2 -2.48567 0.00014 -0.04186 0.03195 -0.00991 -2.49559 D3 -2.48567 0.00014 -0.04186 0.03195 -0.00992 -2.49559 D4 0.68398 -0.00018 -0.05286 0.02966 -0.02311 0.66088 D5 -3.10477 -0.00052 -0.01109 -0.00866 -0.01980 -3.12457 D6 0.03123 -0.00053 -0.01213 -0.00583 -0.01801 0.01322 D7 0.00677 -0.00015 0.00056 -0.00623 -0.00563 0.00114 D8 -3.14041 -0.00017 -0.00048 -0.00341 -0.00384 3.13894 D9 0.00677 -0.00015 0.00056 -0.00623 -0.00563 0.00114 D10 -3.14041 -0.00017 -0.00048 -0.00341 -0.00384 3.13893 D11 -3.10477 -0.00052 -0.01109 -0.00865 -0.01979 -3.12457 D12 0.03123 -0.00053 -0.01213 -0.00583 -0.01801 0.01322 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.038888 0.001800 NO RMS Displacement 0.013042 0.001200 NO Predicted change in Energy=-1.539376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010351 -0.926053 -0.053631 2 1 0 -0.466548 -1.848913 -0.394692 3 6 0 -0.898240 0.225467 0.053633 4 1 0 -1.906721 -0.023686 0.394692 5 6 0 -0.554428 1.477771 -0.249671 6 1 0 0.427977 1.757097 -0.603990 7 6 0 1.308271 -0.882962 0.249672 8 1 0 1.808447 0.007526 0.603989 9 1 0 1.964009 -1.737465 0.168463 10 1 0 -1.232969 2.314282 -0.168463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093356 0.000000 3 C 1.470728 2.165734 0.000000 4 H 2.165739 2.455338 1.093358 0.000000 5 C 2.477050 3.331003 1.333591 2.120913 0.000000 6 H 2.770668 3.721195 2.130073 3.101511 1.081057 7 C 1.333584 2.120907 2.477041 3.330999 3.048286 8 H 2.130066 3.101504 2.770657 3.721189 2.910934 9 H 2.127086 2.497433 3.472572 4.239194 4.105497 10 H 3.472579 4.239195 2.127092 2.497434 1.080168 6 7 8 9 10 6 H 0.000000 7 C 2.910939 0.000000 8 H 2.534938 1.081057 0.000000 9 H 3.894617 1.080168 1.805235 0.000000 10 H 1.805237 4.105497 3.894614 5.172121 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723798 0.556579 0.129927 2 1 0 1.114923 1.502617 0.513932 3 6 0 -0.723792 0.556582 -0.129926 4 1 0 -1.114917 1.502623 -0.513929 5 6 0 -1.521409 -0.489045 0.091294 6 1 0 -1.171291 -1.433306 0.484323 7 6 0 1.521404 -0.489046 -0.091294 8 1 0 1.171280 -1.433306 -0.484323 9 1 0 2.584048 -0.474528 0.101941 10 1 0 -2.584053 -0.474516 -0.101941 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1132800 5.7113590 4.6294006 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6769441405 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464923017632E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0035 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 -0.000675862 0.000376357 0.000194359 2 1 0.000191414 -0.000077230 -0.000244261 3 6 0.000209370 -0.000734740 -0.000196439 4 1 -0.000028963 0.000204405 0.000243861 5 6 -0.000301332 0.000641500 0.000209225 6 1 -0.000002259 0.000144265 -0.000013822 7 6 0.000563979 -0.000442325 -0.000207253 8 1 0.000140282 -0.000035324 0.000014199 9 1 -0.000035626 -0.000054456 0.000252425 10 1 -0.000061003 -0.000022451 -0.000252295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734740 RMS 0.000302411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965910 RMS 0.000358270 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.54D-05 DEPred=-1.54D-05 R= 3.60D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 8.4853D-01 1.4813D-01 Trust test= 3.60D+00 RLast= 4.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00061 0.02122 0.02239 0.02534 0.02945 Eigenvalues --- 0.02945 0.04710 0.15693 0.15999 0.16000 Eigenvalues --- 0.16000 0.16021 0.16034 0.20163 0.22000 Eigenvalues --- 0.34292 0.35243 0.35903 0.35903 0.35957 Eigenvalues --- 0.36051 0.38444 0.58275 0.64988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.13342991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39688 0.36760 -4.63185 3.58270 0.28467 Iteration 1 RMS(Cart)= 0.04429044 RMS(Int)= 0.00077546 Iteration 2 RMS(Cart)= 0.00115777 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06614 0.00006 -0.00177 0.00174 -0.00002 2.06612 R2 2.77927 0.00030 0.00053 -0.00033 0.00020 2.77948 R3 2.52011 0.00065 -0.00044 0.00061 0.00018 2.52029 R4 2.06615 0.00006 -0.00177 0.00175 -0.00003 2.06612 R5 2.52012 0.00064 -0.00046 0.00063 0.00017 2.52029 R6 2.04290 0.00004 0.00020 -0.00001 0.00019 2.04309 R7 2.04122 0.00000 -0.00039 0.00028 -0.00011 2.04112 R8 2.04290 0.00004 0.00021 -0.00002 0.00019 2.04309 R9 2.04122 0.00000 -0.00039 0.00028 -0.00011 2.04112 A1 1.99781 -0.00029 -0.00080 0.00003 -0.00075 1.99706 A2 2.12085 -0.00068 -0.00076 0.00002 -0.00072 2.12013 A3 2.16443 0.00097 0.00157 -0.00010 0.00149 2.16592 A4 1.99781 -0.00029 -0.00080 0.00002 -0.00076 1.99706 A5 2.16443 0.00097 0.00157 -0.00010 0.00149 2.16592 A6 2.12084 -0.00068 -0.00076 0.00003 -0.00071 2.12013 A7 2.15491 0.00017 0.00035 -0.00030 0.00007 2.15497 A8 2.15097 -0.00006 -0.00026 0.00044 0.00019 2.15117 A9 1.97730 -0.00011 -0.00017 -0.00012 -0.00027 1.97702 A10 2.15491 0.00017 0.00035 -0.00031 0.00007 2.15497 A11 2.15098 -0.00006 -0.00026 0.00043 0.00019 2.15117 A12 1.97730 -0.00011 -0.00018 -0.00012 -0.00027 1.97702 D1 0.63113 0.00012 0.08024 0.00571 0.08590 0.71703 D2 -2.49559 0.00014 0.07483 0.00920 0.08403 -2.41155 D3 -2.49559 0.00014 0.07483 0.00920 0.08404 -2.41155 D4 0.66088 0.00016 0.06942 0.01270 0.08217 0.74305 D5 -3.12457 0.00000 -0.00375 -0.00350 -0.00728 -3.13185 D6 0.01322 -0.00021 -0.01068 0.00004 -0.01067 0.00256 D7 0.00114 -0.00002 0.00192 -0.00723 -0.00529 -0.00415 D8 3.13894 -0.00023 -0.00501 -0.00369 -0.00868 3.13026 D9 0.00114 -0.00002 0.00191 -0.00723 -0.00529 -0.00415 D10 3.13893 -0.00023 -0.00501 -0.00369 -0.00867 3.13026 D11 -3.12457 0.00000 -0.00375 -0.00350 -0.00728 -3.13185 D12 0.01322 -0.00021 -0.01068 0.00004 -0.01067 0.00256 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.113170 0.001800 NO RMS Displacement 0.044465 0.001200 NO Predicted change in Energy=-4.083632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017865 -0.918896 -0.066071 2 1 0 -0.454518 -1.825160 -0.454579 3 6 0 -0.889534 0.231114 0.066071 4 1 0 -1.880819 -0.017511 0.454579 5 6 0 -0.565259 1.481405 -0.266070 6 1 0 0.401329 1.761839 -0.660995 7 6 0 1.309288 -0.894339 0.266070 8 1 0 1.806864 -0.019494 0.660996 9 1 0 1.961199 -1.750467 0.172798 10 1 0 -1.246266 2.314574 -0.172796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093343 0.000000 3 C 1.470835 2.165312 0.000000 4 H 2.165311 2.475580 1.093343 0.000000 5 C 2.478200 3.313785 1.333679 2.120562 0.000000 6 H 2.772601 3.693459 2.130276 3.101418 1.081158 7 C 1.333677 2.120560 2.478198 3.313782 3.072663 8 H 2.130274 3.101417 2.772599 3.693457 2.956200 9 H 2.127232 2.496972 3.473432 4.224173 4.125601 10 H 3.473434 4.224176 2.127234 2.496974 1.080112 6 7 8 9 10 6 H 0.000000 7 C 2.956200 0.000000 8 H 2.626087 1.081158 0.000000 9 H 3.932518 1.080112 1.805110 0.000000 10 H 1.805111 4.125602 3.932517 5.189588 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720834 0.547608 0.145735 2 1 0 1.094712 1.479822 0.577698 3 6 0 -0.720832 0.547609 -0.145735 4 1 0 -1.094708 1.479823 -0.577698 5 6 0 -1.533134 -0.481434 0.099084 6 1 0 -1.199988 -1.413964 0.533025 7 6 0 1.533132 -0.481435 -0.099084 8 1 0 1.199986 -1.413965 -0.533024 9 1 0 2.592408 -0.462904 0.111233 10 1 0 -2.592410 -0.462901 -0.111234 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3816878 5.6301888 4.6206351 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6293017217 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001247 -0.000001 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464554445107E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 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 0.000113421 0.000288492 0.000138257 2 1 -0.000042637 -0.000133067 -0.000058746 3 6 0.000307207 0.000044970 -0.000138759 4 1 -0.000139338 -0.000010297 0.000058695 5 6 -0.000121026 -0.000033084 0.000069817 6 1 -0.000037153 0.000005278 -0.000024108 7 6 -0.000058313 -0.000109977 -0.000069313 8 1 -0.000003424 -0.000037209 0.000024179 9 1 -0.000007053 -0.000010479 0.000019516 10 1 -0.000011685 -0.000004627 -0.000019537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307207 RMS 0.000103725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268158 RMS 0.000093997 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.69D-05 DEPred=-4.08D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 8.4853D-01 5.0914D-01 Trust test= 9.03D-01 RLast= 1.70D-01 DXMaxT set to 5.09D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.02122 0.02154 0.02524 0.02945 Eigenvalues --- 0.02945 0.04715 0.15023 0.15999 0.16000 Eigenvalues --- 0.16000 0.16021 0.16024 0.18059 0.22000 Eigenvalues --- 0.34292 0.35512 0.35903 0.35913 0.35957 Eigenvalues --- 0.36131 0.38448 0.58275 0.65475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.06017844D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15885 -0.08766 0.06371 -0.62610 0.49121 Iteration 1 RMS(Cart)= 0.01856235 RMS(Int)= 0.00013670 Iteration 2 RMS(Cart)= 0.00019737 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00015 -0.00031 0.00066 0.00036 2.06648 R2 2.77948 0.00000 0.00030 -0.00028 0.00002 2.77950 R3 2.52029 -0.00008 -0.00013 -0.00033 -0.00045 2.51983 R4 2.06612 0.00015 -0.00031 0.00067 0.00036 2.06648 R5 2.52029 -0.00008 -0.00013 -0.00033 -0.00046 2.51983 R6 2.04309 -0.00002 0.00008 -0.00010 -0.00002 2.04307 R7 2.04112 0.00000 -0.00007 0.00004 -0.00004 2.04108 R8 2.04309 -0.00002 0.00008 -0.00010 -0.00002 2.04307 R9 2.04112 0.00000 -0.00007 0.00004 -0.00004 2.04108 A1 1.99706 -0.00011 -0.00013 -0.00031 -0.00044 1.99662 A2 2.12013 -0.00016 0.00050 -0.00021 0.00029 2.12043 A3 2.16592 0.00027 -0.00038 0.00052 0.00014 2.16606 A4 1.99706 -0.00011 -0.00013 -0.00031 -0.00044 1.99662 A5 2.16592 0.00027 -0.00038 0.00051 0.00014 2.16606 A6 2.12013 -0.00016 0.00050 -0.00021 0.00029 2.12043 A7 2.15497 0.00003 -0.00017 -0.00006 -0.00022 2.15475 A8 2.15117 -0.00002 0.00012 0.00000 0.00012 2.15129 A9 1.97702 -0.00001 0.00003 0.00006 0.00010 1.97712 A10 2.15497 0.00003 -0.00016 -0.00006 -0.00022 2.15475 A11 2.15117 -0.00002 0.00012 0.00000 0.00012 2.15129 A12 1.97702 -0.00001 0.00003 0.00007 0.00010 1.97712 D1 0.71703 0.00001 0.03324 0.00059 0.03382 0.75085 D2 -2.41155 0.00004 0.03297 0.00130 0.03427 -2.37728 D3 -2.41155 0.00004 0.03297 0.00130 0.03427 -2.37728 D4 0.74305 0.00006 0.03270 0.00201 0.03472 0.77777 D5 -3.13185 0.00004 -0.00073 0.00031 -0.00043 -3.13228 D6 0.00256 -0.00001 -0.00245 0.00142 -0.00103 0.00153 D7 -0.00415 0.00002 -0.00046 -0.00045 -0.00091 -0.00506 D8 3.13026 -0.00003 -0.00218 0.00066 -0.00151 3.12875 D9 -0.00415 0.00002 -0.00046 -0.00045 -0.00091 -0.00506 D10 3.13026 -0.00003 -0.00217 0.00066 -0.00151 3.12875 D11 -3.13185 0.00004 -0.00073 0.00031 -0.00043 -3.13228 D12 0.00256 -0.00001 -0.00245 0.00142 -0.00103 0.00153 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.047137 0.001800 NO RMS Displacement 0.018587 0.001200 NO Predicted change in Energy=-2.953636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021213 -0.915650 -0.071189 2 1 0 -0.449560 -1.814761 -0.478356 3 6 0 -0.885600 0.233615 0.071189 4 1 0 -1.869554 -0.015107 0.478356 5 6 0 -0.569630 1.482492 -0.273089 6 1 0 0.389573 1.762422 -0.685938 7 6 0 1.309330 -0.898843 0.273090 8 1 0 1.804699 -0.031064 0.685939 9 1 0 1.960393 -1.754848 0.173234 10 1 0 -1.250716 2.314808 -0.173233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093532 0.000000 3 C 1.470847 2.165174 0.000000 4 H 2.165173 2.484036 1.093532 0.000000 5 C 2.478093 3.305817 1.333438 2.120678 0.000000 6 H 2.772306 3.680146 2.129920 3.101426 1.081145 7 C 1.333438 2.120678 2.478093 3.305817 3.082135 8 H 2.129920 3.101426 2.772306 3.680146 2.974562 9 H 2.127067 2.497205 3.473338 4.217617 4.132867 10 H 3.473338 4.217617 2.127067 2.497205 1.080093 6 7 8 9 10 6 H 0.000000 7 C 2.974562 0.000000 8 H 2.664812 1.081145 0.000000 9 H 3.946751 1.080093 1.805143 0.000000 10 H 1.805143 4.132867 3.946752 5.195514 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719472 0.543597 0.152343 2 1 0 1.085735 1.470116 0.603149 3 6 0 -0.719472 0.543597 -0.152343 4 1 0 -1.085734 1.470116 -0.603149 5 6 0 -1.537667 -0.478050 0.102314 6 1 0 -1.211622 -1.404470 0.554327 7 6 0 1.537667 -0.478050 -0.102314 8 1 0 1.211622 -1.404470 -0.554327 9 1 0 2.595130 -0.458929 0.116790 10 1 0 -2.595130 -0.458928 -0.116790 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4992407 5.5986677 4.6193264 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6148707549 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000556 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464524078971E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0035 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 0.000029210 0.000100749 0.000081602 2 1 -0.000048265 -0.000072287 -0.000028358 3 6 0.000104793 0.000004777 -0.000081623 4 1 -0.000081618 -0.000030052 0.000028403 5 6 -0.000029343 0.000028109 0.000006122 6 1 -0.000007300 0.000007159 -0.000008227 7 6 0.000020501 -0.000035025 -0.000006185 8 1 0.000005226 -0.000008745 0.000008255 9 1 0.000010908 -0.000006896 -0.000006082 10 1 -0.000004113 0.000012211 0.000006094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104793 RMS 0.000043276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104341 RMS 0.000040231 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.04D-06 DEPred=-2.95D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 8.5626D-01 2.0585D-01 Trust test= 1.03D+00 RLast= 6.86D-02 DXMaxT set to 5.09D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.02123 0.02171 0.02515 0.02945 Eigenvalues --- 0.02945 0.04671 0.14056 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16026 0.16954 0.22000 Eigenvalues --- 0.34292 0.35385 0.35903 0.35910 0.35957 Eigenvalues --- 0.36113 0.38357 0.58275 0.65995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16889856D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22948 -0.24470 -0.02511 -0.00300 0.04333 Iteration 1 RMS(Cart)= 0.00242537 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06648 0.00009 0.00019 0.00020 0.00039 2.06687 R2 2.77950 0.00002 -0.00020 0.00007 -0.00013 2.77937 R3 2.51983 0.00003 -0.00003 0.00007 0.00005 2.51988 R4 2.06648 0.00009 0.00019 0.00020 0.00039 2.06687 R5 2.51983 0.00003 -0.00003 0.00007 0.00005 2.51988 R6 2.04307 0.00000 -0.00004 0.00001 -0.00003 2.04304 R7 2.04108 0.00001 0.00001 0.00004 0.00004 2.04112 R8 2.04307 0.00000 -0.00004 0.00001 -0.00003 2.04304 R9 2.04108 0.00001 0.00001 0.00004 0.00004 2.04112 A1 1.99662 -0.00006 -0.00015 -0.00024 -0.00039 1.99623 A2 2.12043 -0.00004 -0.00050 0.00002 -0.00048 2.11995 A3 2.16606 0.00010 0.00065 0.00023 0.00087 2.16693 A4 1.99662 -0.00006 -0.00015 -0.00024 -0.00039 1.99623 A5 2.16606 0.00010 0.00065 0.00023 0.00087 2.16693 A6 2.12043 -0.00004 -0.00050 0.00002 -0.00048 2.11995 A7 2.15475 0.00001 0.00012 0.00003 0.00016 2.15490 A8 2.15129 0.00000 -0.00008 0.00001 -0.00007 2.15122 A9 1.97712 -0.00001 -0.00005 -0.00003 -0.00008 1.97704 A10 2.15475 0.00001 0.00012 0.00003 0.00016 2.15490 A11 2.15129 0.00000 -0.00008 0.00001 -0.00007 2.15122 A12 1.97712 -0.00001 -0.00005 -0.00003 -0.00008 1.97704 D1 0.75085 0.00000 -0.00431 0.00003 -0.00428 0.74656 D2 -2.37728 0.00000 -0.00415 -0.00024 -0.00439 -2.38167 D3 -2.37728 0.00000 -0.00415 -0.00024 -0.00439 -2.38167 D4 0.77777 0.00000 -0.00399 -0.00050 -0.00449 0.77328 D5 -3.13228 0.00001 0.00000 -0.00003 -0.00003 -3.13231 D6 0.00153 0.00001 -0.00034 0.00034 0.00001 0.00154 D7 -0.00506 0.00001 -0.00016 0.00024 0.00008 -0.00498 D8 3.12875 0.00000 -0.00050 0.00062 0.00012 3.12886 D9 -0.00506 0.00001 -0.00016 0.00024 0.00008 -0.00498 D10 3.12875 0.00000 -0.00050 0.00062 0.00012 3.12887 D11 -3.13228 0.00001 0.00000 -0.00004 -0.00003 -3.13231 D12 0.00153 0.00001 -0.00034 0.00034 0.00001 0.00154 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006278 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-1.057755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021210 -0.915722 -0.070263 2 1 0 -0.450200 -1.815832 -0.475034 3 6 0 -0.885670 0.233629 0.070263 4 1 0 -1.870744 -0.015481 0.475034 5 6 0 -0.569606 1.482955 -0.272389 6 1 0 0.390328 1.763883 -0.682817 7 6 0 1.309786 -0.898928 0.272390 8 1 0 1.806295 -0.030669 0.682818 9 1 0 1.960204 -1.755560 0.173451 10 1 0 -1.251452 2.314790 -0.173450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093739 0.000000 3 C 1.470778 2.165012 0.000000 4 H 2.165011 2.482305 1.093739 0.000000 5 C 2.478623 3.307162 1.333462 2.120592 0.000000 6 H 2.773401 3.682937 2.130018 3.101484 1.081131 7 C 1.333462 2.120592 2.478623 3.307161 3.082575 8 H 2.130018 3.101483 2.773401 3.682936 2.974623 9 H 2.127069 2.496841 3.473690 4.218411 4.133606 10 H 3.473690 4.218412 2.127069 2.496842 1.080116 6 7 8 9 10 6 H 0.000000 7 C 2.974624 0.000000 8 H 2.662769 1.081131 0.000000 9 H 3.947681 1.080116 1.805102 0.000000 10 H 1.805102 4.133606 3.947681 5.196424 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719648 0.543730 0.151343 2 1 0 1.086618 1.471369 0.599768 3 6 0 -0.719647 0.543730 -0.151343 4 1 0 -1.086617 1.471369 -0.599769 5 6 0 -1.537925 -0.478269 0.101761 6 1 0 -1.211883 -1.405881 0.551293 7 6 0 1.537924 -0.478269 -0.101761 8 1 0 1.211883 -1.405881 -0.551293 9 1 0 2.595607 -0.458253 0.116315 10 1 0 -2.595607 -0.458253 -0.116316 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5014850 5.5980469 4.6168850 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6117509504 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522934830E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0035 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 0.000019316 0.000026749 0.000003453 2 1 -0.000012268 -0.000012278 0.000000011 3 6 0.000030599 0.000012842 -0.000003542 4 1 -0.000014808 -0.000009004 -0.000000042 5 6 -0.000000756 -0.000015268 0.000006379 6 1 -0.000002866 -0.000004646 -0.000009606 7 6 -0.000014734 0.000002829 -0.000006237 8 1 -0.000005136 -0.000001671 0.000009605 9 1 0.000001481 -0.000001215 -0.000003262 10 1 -0.000000828 0.000001662 0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030599 RMS 0.000010994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018599 RMS 0.000008019 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.14D-07 DEPred=-1.06D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.93D-03 DXMaxT set to 5.09D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.02123 0.02298 0.02510 0.02945 Eigenvalues --- 0.02945 0.04577 0.13953 0.15644 0.15999 Eigenvalues --- 0.16000 0.16000 0.16032 0.16133 0.22000 Eigenvalues --- 0.33499 0.34292 0.35903 0.35916 0.35957 Eigenvalues --- 0.35969 0.38915 0.58275 0.68198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.23154124D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93327 0.24846 -0.20678 0.01713 0.00791 Iteration 1 RMS(Cart)= 0.00258576 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 0.00002 0.00004 0.00001 0.00006 2.06693 R2 2.77937 -0.00002 0.00004 -0.00004 0.00000 2.77937 R3 2.51988 -0.00002 -0.00008 0.00003 -0.00006 2.51982 R4 2.06687 0.00002 0.00004 0.00001 0.00006 2.06693 R5 2.51988 -0.00002 -0.00008 0.00002 -0.00006 2.51982 R6 2.04304 0.00000 -0.00001 0.00001 0.00001 2.04305 R7 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R8 2.04304 0.00000 -0.00001 0.00001 0.00001 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 A1 1.99623 0.00000 -0.00003 -0.00003 -0.00006 1.99617 A2 2.11995 0.00001 0.00015 0.00005 0.00019 2.12014 A3 2.16693 0.00000 -0.00012 -0.00001 -0.00013 2.16680 A4 1.99623 0.00000 -0.00003 -0.00003 -0.00006 1.99617 A5 2.16693 0.00000 -0.00012 -0.00001 -0.00013 2.16680 A6 2.11995 0.00001 0.00014 0.00005 0.00019 2.12014 A7 2.15490 0.00000 -0.00006 -0.00001 -0.00007 2.15483 A8 2.15122 0.00000 0.00003 0.00001 0.00004 2.15126 A9 1.97704 0.00000 0.00003 0.00000 0.00003 1.97707 A10 2.15490 0.00000 -0.00006 -0.00001 -0.00007 2.15483 A11 2.15122 0.00000 0.00003 0.00001 0.00004 2.15126 A12 1.97704 0.00000 0.00003 0.00000 0.00003 1.97707 D1 0.74656 0.00000 0.00426 0.00029 0.00455 0.75111 D2 -2.38167 0.00000 0.00450 0.00017 0.00466 -2.37701 D3 -2.38167 0.00000 0.00449 0.00017 0.00466 -2.37701 D4 0.77328 0.00001 0.00473 0.00004 0.00477 0.77805 D5 -3.13231 0.00001 0.00026 0.00001 0.00027 -3.13204 D6 0.00154 0.00000 0.00022 -0.00003 0.00019 0.00172 D7 -0.00498 0.00001 0.00001 0.00015 0.00015 -0.00483 D8 3.12886 0.00000 -0.00003 0.00010 0.00007 3.12893 D9 -0.00498 0.00001 0.00001 0.00015 0.00015 -0.00483 D10 3.12887 0.00000 -0.00003 0.00010 0.00006 3.12893 D11 -3.13231 0.00001 0.00026 0.00001 0.00028 -3.13203 D12 0.00154 0.00000 0.00022 -0.00003 0.00019 0.00172 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006903 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-4.887572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021613 -0.915316 -0.070990 2 1 0 -0.449593 -1.814430 -0.478287 3 6 0 -0.885182 0.233927 0.070991 4 1 0 -1.869240 -0.015216 0.478287 5 6 0 -0.570103 1.483004 -0.273352 6 1 0 0.388768 1.763636 -0.686470 7 6 0 1.309719 -0.899422 0.273353 8 1 0 1.805692 -0.032129 0.686471 9 1 0 1.960221 -1.755866 0.173313 10 1 0 -1.251746 2.314878 -0.173312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.470780 2.164996 0.000000 4 H 2.164996 2.483466 1.093770 0.000000 5 C 2.478512 3.305994 1.333432 2.120703 0.000000 6 H 2.773158 3.680862 2.129954 3.101543 1.081135 7 C 1.333432 2.120703 2.478512 3.305994 3.083598 8 H 2.129954 3.101543 2.773158 3.680863 2.976792 9 H 2.127066 2.497042 3.473624 4.217540 4.134288 10 H 3.473624 4.217540 2.127066 2.497042 1.080119 6 7 8 9 10 6 H 0.000000 7 C 2.976792 0.000000 8 H 2.667848 1.081135 0.000000 9 H 3.949125 1.080119 1.805126 0.000000 10 H 1.805126 4.134288 3.949125 5.196906 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719453 0.543232 0.152268 2 1 0 1.085360 1.470093 0.603237 3 6 0 -0.719453 0.543232 -0.152268 4 1 0 -1.085360 1.470093 -0.603237 5 6 0 -1.538406 -0.477841 0.102232 6 1 0 -1.213219 -1.404434 0.554484 7 6 0 1.538406 -0.477841 -0.102232 8 1 0 1.213219 -1.404434 -0.554484 9 1 0 2.595807 -0.458007 0.117237 10 1 0 -2.595807 -0.458007 -0.117237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143446 5.5945176 4.6171823 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6104538221 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522442628E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0035 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 0.000005709 -0.000001495 -0.000000872 2 1 0.000000775 -0.000000173 0.000000564 3 6 -0.000000132 0.000005848 0.000000879 4 1 0.000000013 0.000000796 -0.000000555 5 6 -0.000002549 -0.000003497 0.000000579 6 1 0.000000804 -0.000000566 0.000000141 7 6 -0.000004038 -0.000001656 -0.000000609 8 1 -0.000000368 0.000000909 -0.000000135 9 1 -0.000000400 0.000000285 -0.000000235 10 1 0.000000185 -0.000000449 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004901 RMS 0.000001402 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.92D-08 DEPred=-4.89D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.34D-03 DXMaxT set to 5.09D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02123 0.02177 0.02518 0.02945 Eigenvalues --- 0.02945 0.04567 0.13891 0.15619 0.15999 Eigenvalues --- 0.16000 0.16000 0.16035 0.16107 0.22000 Eigenvalues --- 0.33170 0.34292 0.35903 0.35922 0.35957 Eigenvalues --- 0.35967 0.39099 0.58275 0.69253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.60403044D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.89813 0.08958 0.03435 -0.02695 0.00489 Iteration 1 RMS(Cart)= 0.00004179 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 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R3 2.51982 0.00000 -0.00001 0.00000 -0.00001 2.51982 R4 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 0.00000 -0.00001 0.00000 -0.00001 2.51982 R6 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 0.00000 0.00000 0.00001 1.99617 A2 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 1.99617 0.00000 0.00000 0.00000 0.00001 1.99617 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A8 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A9 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 A10 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 D1 0.75111 0.00000 -0.00008 0.00000 -0.00009 0.75102 D2 -2.37701 0.00000 -0.00008 0.00000 -0.00007 -2.37709 D3 -2.37701 0.00000 -0.00008 0.00000 -0.00007 -2.37708 D4 0.77805 0.00000 -0.00007 0.00001 -0.00006 0.77799 D5 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D6 0.00172 0.00000 0.00001 0.00000 0.00001 0.00174 D7 -0.00483 0.00000 -0.00001 0.00000 -0.00001 -0.00484 D8 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D9 -0.00483 0.00000 -0.00001 0.00000 -0.00001 -0.00484 D10 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D11 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D12 0.00172 0.00000 0.00001 0.00000 0.00001 0.00174 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.005902D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0801 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3719 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.475 -DE/DX = 0.0 ! ! A3 A(3,1,7) 124.1485 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3719 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1485 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.475 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.4629 -DE/DX = 0.0 ! ! A8 A(3,5,10) 123.258 -DE/DX = 0.0 ! ! A9 A(6,5,10) 113.2778 -DE/DX = 0.0 ! ! A10 A(1,7,8) 123.4629 -DE/DX = 0.0 ! ! A11 A(1,7,9) 123.258 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.2778 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0355 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.1927 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -136.1927 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 44.5791 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -179.4524 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0988 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -0.2767 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 179.2745 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -0.2767 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 179.2745 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.4524 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) 0.0988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021613 -0.915316 -0.070990 2 1 0 -0.449593 -1.814430 -0.478287 3 6 0 -0.885182 0.233927 0.070991 4 1 0 -1.869240 -0.015216 0.478287 5 6 0 -0.570103 1.483004 -0.273352 6 1 0 0.388768 1.763636 -0.686470 7 6 0 1.309719 -0.899422 0.273353 8 1 0 1.805692 -0.032129 0.686471 9 1 0 1.960221 -1.755866 0.173313 10 1 0 -1.251746 2.314878 -0.173312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.470780 2.164996 0.000000 4 H 2.164996 2.483466 1.093770 0.000000 5 C 2.478512 3.305994 1.333432 2.120703 0.000000 6 H 2.773158 3.680862 2.129954 3.101543 1.081135 7 C 1.333432 2.120703 2.478512 3.305994 3.083598 8 H 2.129954 3.101543 2.773158 3.680863 2.976792 9 H 2.127066 2.497042 3.473624 4.217540 4.134288 10 H 3.473624 4.217540 2.127066 2.497042 1.080119 6 7 8 9 10 6 H 0.000000 7 C 2.976792 0.000000 8 H 2.667848 1.081135 0.000000 9 H 3.949125 1.080119 1.805126 0.000000 10 H 1.805126 4.134288 3.949125 5.196906 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719453 0.543232 0.152268 2 1 0 1.085360 1.470093 0.603237 3 6 0 -0.719453 0.543232 -0.152268 4 1 0 -1.085360 1.470093 -0.603237 5 6 0 -1.538406 -0.477841 0.102232 6 1 0 -1.213219 -1.404434 0.554484 7 6 0 1.538406 -0.477841 -0.102232 8 1 0 1.213219 -1.404434 -0.554484 9 1 0 2.595807 -0.458007 0.117237 10 1 0 -2.595807 -0.458007 -0.117237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143446 5.5945176 4.6171823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846221 7 C 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331126 0.000000 0.000000 0.000000 8 H 0.000000 0.846221 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112718 2 H 0.141228 3 C -0.112718 4 H 0.141228 5 C -0.331126 6 H 0.153779 7 C -0.331126 8 H 0.153779 9 H 0.148838 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028510 3 C 0.028510 5 C -0.028510 7 C -0.028510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061045382206D+01 E-N=-1.143413734269D+02 KE=-1.311229876719D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C4H6|SJP115|10-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.0216130704,-0.9153162457,-0.0709902722|H,-0.4495931 968,-1.8144302537,-0.4782870245|C,-0.8851818436,0.2339266068,0.0709908 374|H,-1.8692396045,-0.0152162035,0.478287005|C,-0.5701030404,1.483004 451,-0.2733516933|H,0.388767638,1.7636361651,-0.6864696105|C,1.3097191 484,-0.899422359,0.2733527423|H,1.8056920569,-0.0321290336,0.686471028 5|H,1.9602211137,-1.755866495,0.1733126616|H,-1.251745552,2.3148775677 ,-0.1733118143||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=3 .267e-009|RMSF=1.945e-006|Dipole=-0.0440885,-0.0347874,-0.0000001|PG=C 01 [X(C4H6)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:10:26 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0216130704,-0.9153162457,-0.0709902722 H,0,-0.4495931968,-1.8144302537,-0.4782870245 C,0,-0.8851818436,0.2339266068,0.0709908374 H,0,-1.8692396045,-0.0152162035,0.478287005 C,0,-0.5701030404,1.483004451,-0.2733516933 H,0,0.388767638,1.7636361651,-0.6864696105 C,0,1.3097191484,-0.899422359,0.2733527423 H,0,1.8056920569,-0.0321290336,0.6864710285 H,0,1.9602211137,-1.755866495,0.1733126616 H,0,-1.251745552,2.3148775677,-0.1733118143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3719 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.475 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 124.1485 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3719 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1485 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.475 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.4629 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 123.258 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 113.2778 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 123.4629 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 123.258 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 113.2778 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 43.0355 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -136.1927 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -136.1927 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 44.5791 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -179.4524 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 0.0988 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -0.2767 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,9) 179.2745 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -0.2767 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,10) 179.2745 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -179.4524 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,10) 0.0988 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 0.021613 -0.915316 -0.070990 2 1 0 -0.449593 -1.814430 -0.478287 3 6 0 -0.885182 0.233927 0.070991 4 1 0 -1.869240 -0.015216 0.478287 5 6 0 -0.570103 1.483004 -0.273352 6 1 0 0.388768 1.763636 -0.686470 7 6 0 1.309719 -0.899422 0.273353 8 1 0 1.805692 -0.032129 0.686471 9 1 0 1.960221 -1.755866 0.173313 10 1 0 -1.251746 2.314878 -0.173312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.470780 2.164996 0.000000 4 H 2.164996 2.483466 1.093770 0.000000 5 C 2.478512 3.305994 1.333432 2.120703 0.000000 6 H 2.773158 3.680862 2.129954 3.101543 1.081135 7 C 1.333432 2.120703 2.478512 3.305994 3.083598 8 H 2.129954 3.101543 2.773158 3.680863 2.976792 9 H 2.127066 2.497042 3.473624 4.217540 4.134288 10 H 3.473624 4.217540 2.127066 2.497042 1.080119 6 7 8 9 10 6 H 0.000000 7 C 2.976792 0.000000 8 H 2.667848 1.081135 0.000000 9 H 3.949125 1.080119 1.805126 0.000000 10 H 1.805126 4.134288 3.949125 5.196906 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719453 0.543232 0.152268 2 1 0 1.085360 1.470093 0.603237 3 6 0 -0.719453 0.543232 -0.152268 4 1 0 -1.085360 1.470093 -0.603237 5 6 0 -1.538406 -0.477841 0.102232 6 1 0 -1.213219 -1.404434 0.554484 7 6 0 1.538406 -0.477841 -0.102232 8 1 0 1.213219 -1.404434 -0.554484 9 1 0 2.595807 -0.458007 0.117237 10 1 0 -2.595807 -0.458007 -0.117237 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143446 5.5945176 4.6171823 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6104538221 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Butadiene2.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=887893. 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) = 0.464522442628E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112718 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331126 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846221 7 C 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.331126 0.000000 0.000000 0.000000 8 H 0.000000 0.846221 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112718 2 H 0.141228 3 C -0.112718 4 H 0.141228 5 C -0.331126 6 H 0.153779 7 C -0.331126 8 H 0.153779 9 H 0.148838 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028510 3 C 0.028510 5 C -0.028510 7 C -0.028510 APT charges: 1 1 C -0.085377 2 H 0.149129 3 C -0.085377 4 H 0.149129 5 C -0.427442 6 H 0.168151 7 C -0.427442 8 H 0.168151 9 H 0.195531 10 H 0.195531 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063752 3 C 0.063752 5 C -0.063760 7 C -0.063760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061045382206D+01 E-N=-1.143413734297D+02 KE=-1.311229876668D+01 Exact polarizability: 50.205 0.000 36.605 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.169 -1.595 0.000 7.188 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 --- -1.8030 -0.4823 -0.1126 0.5906 1.2434 3.8214 Low frequencies --- 77.9470 281.9676 431.3473 Diagonal vibrational polarizability: 1.8277338 2.9958314 5.6198107 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 -- 77.9470 281.9676 431.3473 Red. masses -- 1.6802 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7313 7.4250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 0.05 0.07 0.07 2 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 3 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 4 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 5 6 -0.07 0.06 0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 6 1 -0.17 0.18 0.39 0.38 0.11 0.22 -0.27 0.07 0.29 7 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 8 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 9 1 0.04 0.05 0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 10 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.6956 675.2085 915.4006 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8404 0.5699 5.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 2 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 3 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 4 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 5 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 6 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 6 -0.05 0.03 0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 8 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 9 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.3413 972.9752 1038.6900 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9879 4.7898 38.7341 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 -0.20 -0.19 0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 0.01 -0.02 -0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 4 1 -0.20 0.19 0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 5 6 0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 6 1 -0.15 0.05 0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 7 6 0.01 0.00 0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 8 1 -0.15 -0.05 0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 9 1 0.06 -0.03 -0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 10 1 0.06 0.03 -0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1662 1046.8628 1136.8736 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0956 134.8208 0.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 2 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 3 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 4 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 5 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 6 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 -0.27 -0.12 0.00 7 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 8 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 9 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 10 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3614 1285.9649 1328.6416 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3136 0.2115 10.9210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 3 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 -0.03 -0.03 0.00 4 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 0.14 0.04 0.02 5 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 -0.02 -0.03 0.01 6 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 0.46 0.15 0.04 7 6 0.01 0.05 0.03 0.02 0.06 0.02 -0.02 0.03 0.01 8 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.15 0.04 9 1 0.00 0.05 0.02 -0.01 0.08 0.03 0.03 -0.46 -0.18 10 1 0.00 -0.05 0.02 0.01 0.08 -0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5195 1778.4014 1789.4419 Red. masses -- 1.2726 8.4041 9.0934 Frc consts -- 1.3675 15.6603 17.1559 IR Inten -- 24.4805 2.3346 0.9385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 3 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 4 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 5 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 6 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 7 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 8 1 0.42 -0.12 0.04 0.11 0.16 0.10 0.11 0.18 0.08 9 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 2721.5638 2723.6016 2746.5514 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3595 0.0496 73.6510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 2 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 3 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 4 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 5 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 6 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 7 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 8 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 9 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6177 2784.5630 2790.5986 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3452 140.9173 74.7474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 5 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 6 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 0.15 -0.43 0.21 7 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 8 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 9 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 10 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88548 322.59103 390.87501 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03252 0.26849 0.22159 Rotational constants (GHZ): 21.51434 5.59452 4.61718 Zero-point vibrational energy 206184.2 (Joules/Mol) 49.27920 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.69 620.61 865.70 971.47 (Kelvin) 1317.06 1345.75 1399.89 1494.44 1503.76 1506.20 1635.71 1811.94 1850.21 1911.62 1943.09 2558.72 2574.60 3915.72 3918.65 3951.67 3960.40 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249677D-23 -23.602621 -54.347044 Total V=0 0.330553D+13 12.519241 28.826617 Vib (Bot) 0.434242D-35 -35.362268 -81.424632 Vib (Bot) 1 0.264293D+01 0.422085 0.971888 Vib (Bot) 2 0.681148D+00 -0.166758 -0.383975 Vib (Bot) 3 0.403516D+00 -0.394139 -0.907539 Vib (Bot) 4 0.247732D+00 -0.606018 -1.395408 Vib (V=0) 0.574902D+01 0.759594 1.749029 Vib (V=0) 1 0.318981D+01 0.503765 1.159961 Vib (V=0) 2 0.134496D+01 0.128710 0.296367 Vib (V=0) 3 0.114251D+01 0.057862 0.133232 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368159D+05 4.566035 10.513684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005709 -0.000001495 -0.000000871 2 1 0.000000775 -0.000000173 0.000000563 3 6 -0.000000132 0.000005847 0.000000879 4 1 0.000000013 0.000000796 -0.000000555 5 6 -0.000002548 -0.000003497 0.000000579 6 1 0.000000804 -0.000000566 0.000000141 7 6 -0.000004037 -0.000001656 -0.000000609 8 1 -0.000000369 0.000000908 -0.000000135 9 1 -0.000000400 0.000000285 -0.000000235 10 1 0.000000185 -0.000000449 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004901 RMS 0.000001402 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 --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14014 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42688 0.77716 0.78879 Angle between quadratic step and forces= 82.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004920 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 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R3 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R4 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R6 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A3 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A4 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A7 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A8 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A9 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 A10 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.75111 0.00000 0.00000 -0.00010 -0.00010 0.75101 D2 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D3 -2.37701 0.00000 0.00000 -0.00009 -0.00009 -2.37710 D4 0.77805 0.00000 0.00000 -0.00007 -0.00007 0.77798 D5 -3.13204 0.00000 0.00000 0.00000 0.00000 -3.13203 D6 0.00172 0.00000 0.00000 0.00001 0.00001 0.00174 D7 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D8 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D9 -0.00483 0.00000 0.00000 -0.00001 -0.00001 -0.00484 D10 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D11 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D12 0.00172 0.00000 0.00000 0.00001 0.00001 0.00174 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-9.597808D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0801 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0811 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3719 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.475 -DE/DX = 0.0 ! ! A3 A(3,1,7) 124.1485 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3719 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1485 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.475 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.4629 -DE/DX = 0.0 ! ! A8 A(3,5,10) 123.258 -DE/DX = 0.0 ! ! A9 A(6,5,10) 113.2778 -DE/DX = 0.0 ! ! A10 A(1,7,8) 123.4629 -DE/DX = 0.0 ! ! A11 A(1,7,9) 123.258 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.2778 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0355 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.1927 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -136.1927 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 44.5791 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -179.4524 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0988 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -0.2767 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 179.2745 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -0.2767 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 179.2745 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.4524 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:10:30 2018.