Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\exercise1\exercise-1-l wy-butadiene.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 -2.29426 0.66085 0. C -1.13039 1.35491 0.01524 C -2.26933 -1.10973 0.00033 C -1.09108 -1.77078 0.10662 H -3.22827 1.18274 -0.01223 H -3.18455 -1.65768 -0.0834 H -0.19622 0.83327 0.00379 H -1.14561 2.42454 0.03872 H -0.17377 -1.22309 0.16556 H -1.0781 -2.84041 0.13159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.7707 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.07 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,6) 1.07 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(7,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(1,3,6) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,6) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 1.4642 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -178.5358 estimate D2E/DX2 ! ! D3 D(5,1,2,7) -178.5358 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 1.4642 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 4.44 estimate D2E/DX2 ! ! D6 D(2,1,3,6) -175.56 estimate D2E/DX2 ! ! D7 D(5,1,3,4) -175.56 estimate D2E/DX2 ! ! D8 D(5,1,3,6) 4.44 estimate D2E/DX2 ! ! D9 D(1,3,4,9) -1.5374 estimate D2E/DX2 ! ! D10 D(1,3,4,10) 178.4626 estimate D2E/DX2 ! ! D11 D(6,3,4,9) 178.4626 estimate D2E/DX2 ! ! D12 D(6,3,4,10) -1.5374 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 -2.294264 0.660848 0.000000 2 6 0 -1.130385 1.354909 0.015236 3 6 0 -2.269329 -1.109726 0.000326 4 6 0 -1.091077 -1.770780 0.106616 5 1 0 -3.228274 1.182745 -0.012227 6 1 0 -3.184552 -1.657684 -0.083397 7 1 0 -0.196221 0.833272 0.003785 8 1 0 -1.145608 2.424543 0.038717 9 1 0 -0.173768 -1.223086 0.165565 10 1 0 -1.078096 -2.840409 0.131587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 1.770749 2.715113 0.000000 4 C 2.715113 3.127271 1.355200 0.000000 5 H 1.070000 2.105120 2.484986 3.647608 0.000000 6 H 2.484986 3.647608 1.070000 2.105120 2.841656 7 H 2.105120 1.070000 2.841308 2.755436 3.052169 8 H 2.105120 1.070000 3.708811 4.196227 2.425316 9 H 2.841324 2.753865 2.105120 1.070000 3.892254 10 H 3.708798 4.197257 2.105120 1.070000 4.563959 6 7 8 9 10 6 H 0.000000 7 H 3.891347 0.000000 8 H 4.564732 1.853294 0.000000 9 H 3.052159 2.062834 3.777004 0.000000 10 H 2.425327 3.780208 5.266204 1.853294 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 -0.885143 0.625596 -0.015926 2 6 0 -1.563619 -0.547173 0.013236 3 6 0 0.885261 0.625341 0.019034 4 6 0 1.563516 -0.547396 -0.015956 5 1 0 -1.419242 1.551710 -0.060076 6 1 0 1.419536 1.551124 0.067785 7 1 0 -1.030249 -1.472278 0.081033 8 1 0 -2.632682 -0.548029 -0.031536 9 1 0 1.029039 -1.474037 -0.039859 10 1 0 2.633509 -0.546692 -0.019679 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1275104 5.1736687 4.0741974 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 69.1270152331 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) = 0.942080093148E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0073 ********************************************************************** 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 -- -0.99371 -0.94167 -0.76266 -0.68914 -0.61067 Alpha occ. eigenvalues -- -0.53387 -0.52852 -0.47347 -0.41994 -0.40918 Alpha occ. eigenvalues -- -0.36375 Alpha virt. eigenvalues -- 0.02227 0.05683 0.09411 0.19595 0.20932 Alpha virt. eigenvalues -- 0.21540 0.21600 0.23055 0.23498 0.23587 Alpha virt. eigenvalues -- 0.24871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.087222 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.358958 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.087285 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.358872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865368 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865393 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.843151 0.000000 0.000000 0.000000 8 H 0.000000 0.845305 0.000000 0.000000 9 H 0.000000 0.000000 0.843136 0.000000 10 H 0.000000 0.000000 0.000000 0.845309 Mulliken charges: 1 1 C -0.087222 2 C -0.358958 3 C -0.087285 4 C -0.358872 5 H 0.134632 6 H 0.134607 7 H 0.156849 8 H 0.154695 9 H 0.156864 10 H 0.154691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047409 2 C -0.047414 3 C 0.047322 4 C -0.047317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2720 Z= 0.0052 Tot= 0.2721 N-N= 6.912701523312D+01 E-N=-1.116530198520D+02 KE=-1.295945303865D+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 0.035400365 -0.075980063 -0.000168776 2 6 -0.039733732 -0.033416475 -0.000675086 3 6 0.033039339 0.076937364 0.002757727 4 6 -0.040493493 0.032300404 -0.003738214 5 1 -0.007625326 -0.013847918 0.000408116 6 1 -0.008024462 0.013616279 -0.000132134 7 1 0.007703302 0.004091407 0.000618800 8 1 0.005936898 0.003884008 -0.000425872 9 1 0.007738928 -0.003869310 0.001336737 10 1 0.006058182 -0.003715696 0.000018701 ------------------------------------------------------------------- Cartesian Forces: Max 0.076937364 RMS 0.025943316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.115281243 RMS 0.022804206 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01456 0.01456 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-7.02234801D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.06929368 RMS(Int)= 0.01466885 Iteration 2 RMS(Cart)= 0.02322729 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03544 0.00000 -0.03157 -0.03157 2.52939 R2 3.34623 -0.11528 0.00000 -0.28423 -0.28423 3.06200 R3 2.02201 -0.00010 0.00000 -0.00013 -0.00013 2.02188 R4 2.02201 0.00472 0.00000 0.00580 0.00580 2.02780 R5 2.02201 0.00379 0.00000 0.00465 0.00465 2.02666 R6 2.56096 -0.03545 0.00000 -0.03158 -0.03158 2.52938 R7 2.02201 -0.00010 0.00000 -0.00012 -0.00012 2.02189 R8 2.02201 0.00473 0.00000 0.00580 0.00580 2.02781 R9 2.02201 0.00379 0.00000 0.00465 0.00465 2.02665 A1 2.09440 -0.00202 0.00000 -0.00378 -0.00378 2.09062 A2 2.09440 0.01699 0.00000 0.03957 0.03957 2.13396 A3 2.09440 -0.01497 0.00000 -0.03579 -0.03579 2.05860 A4 2.09440 0.00586 0.00000 0.01381 0.01381 2.10820 A5 2.09440 0.00313 0.00000 0.00738 0.00738 2.10178 A6 2.09440 -0.00898 0.00000 -0.02119 -0.02119 2.07321 A7 2.09440 -0.00205 0.00000 -0.00384 -0.00384 2.09056 A8 2.09440 -0.01494 0.00000 -0.03574 -0.03574 2.05866 A9 2.09440 0.01699 0.00000 0.03957 0.03957 2.13397 A10 2.09440 0.00586 0.00000 0.01381 0.01381 2.10821 A11 2.09440 0.00313 0.00000 0.00737 0.00737 2.10177 A12 2.09440 -0.00898 0.00000 -0.02119 -0.02119 2.07321 D1 0.02555 -0.00050 0.00000 -0.00280 -0.00280 0.02275 D2 -3.11604 -0.00048 0.00000 -0.00271 -0.00271 -3.11875 D3 -3.11604 -0.00043 0.00000 -0.00239 -0.00238 -3.11842 D4 0.02555 -0.00042 0.00000 -0.00230 -0.00229 0.02326 D5 0.07749 0.00011 0.00000 0.00075 0.00074 0.07823 D6 -3.06410 0.00006 0.00000 0.00047 0.00046 -3.06364 D7 -3.06410 0.00004 0.00000 0.00034 0.00034 -3.06376 D8 0.07749 0.00000 0.00000 0.00005 0.00006 0.07755 D9 -0.02683 0.00054 0.00000 0.00303 0.00303 -0.02381 D10 3.11476 0.00044 0.00000 0.00247 0.00247 3.11723 D11 3.11476 0.00059 0.00000 0.00331 0.00331 3.11807 D12 -0.02683 0.00049 0.00000 0.00275 0.00276 -0.02408 Item Value Threshold Converged? Maximum Force 0.115281 0.000450 NO RMS Force 0.022804 0.000300 NO Maximum Displacement 0.205784 0.001800 NO RMS Displacement 0.092149 0.001200 NO Predicted change in Energy=-3.093786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286373 0.585747 0.001404 2 6 0 -1.134259 1.266910 0.016089 3 6 0 -2.263532 -1.034432 0.000205 4 6 0 -1.097299 -1.682926 0.104651 5 1 0 -3.238413 1.073849 -0.010153 6 1 0 -3.197644 -1.549106 -0.085276 7 1 0 -0.192217 0.753169 0.006145 8 1 0 -1.137549 2.339138 0.038150 9 1 0 -0.172175 -1.142869 0.167598 10 1 0 -1.072114 -2.754849 0.127395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338493 0.000000 3 C 1.620340 2.563529 0.000000 4 C 2.563481 2.951397 1.338489 0.000000 5 H 1.069933 2.113155 2.322788 3.492472 0.000000 6 H 2.322828 3.492532 1.069936 2.113156 2.624347 7 H 2.100843 1.073067 2.736037 2.600661 3.063072 8 H 2.096551 1.072460 3.556719 4.022815 2.452941 9 H 2.735976 2.599153 2.100845 1.073069 3.787776 10 H 3.556667 4.023779 2.096542 1.072459 4.401215 6 7 8 9 10 6 H 0.000000 7 H 3.787007 0.000000 8 H 4.402007 1.846612 0.000000 9 H 3.063076 1.903005 3.615671 0.000000 10 H 2.452941 3.618717 5.095189 1.846614 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 -0.809908 0.619318 -0.015717 2 6 0 -1.475701 -0.541479 0.013181 3 6 0 0.810072 0.619081 0.018436 4 6 0 1.475557 -0.541752 -0.015482 5 1 0 -1.310395 1.563901 -0.060819 6 1 0 1.310802 1.563327 0.067738 7 1 0 -0.950148 -1.474663 0.079763 8 1 0 -2.547213 -0.554178 -0.030074 9 1 0 0.948878 -1.476267 -0.043224 10 1 0 2.547956 -0.553127 -0.015892 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2966169 5.8495117 4.4911647 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 70.3663047057 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000101 0.000013 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) = 0.624686493940E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0048 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 0.014276550 -0.067559877 -0.000615900 2 6 -0.019278409 -0.009567674 -0.000407962 3 6 0.012238979 0.067930321 0.000952695 4 6 -0.019473217 0.009034622 -0.001621195 5 1 -0.007057520 -0.005315746 0.000391010 6 1 -0.007216709 0.005105998 -0.000090224 7 1 0.007220543 0.003912196 0.000538158 8 1 0.005955350 0.003829027 -0.000400176 9 1 0.007258733 -0.003708153 0.001222594 10 1 0.006075700 -0.003660714 0.000031001 ------------------------------------------------------------------- Cartesian Forces: Max 0.067930321 RMS 0.019020371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074710736 RMS 0.014035249 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-02 DEPred=-3.09D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0030D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01509 0.01509 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10996 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16484 0.22000 Eigenvalues --- 0.25555 0.37154 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37445 0.53930 0.63074 RFO step: Lambda=-8.08882155D-03 EMin= 2.29995233D-03 Quartic linear search produced a step of 0.84785. Iteration 1 RMS(Cart)= 0.10103500 RMS(Int)= 0.02817217 Iteration 2 RMS(Cart)= 0.04453323 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00002064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52939 -0.00619 -0.02677 0.03143 0.00467 2.53405 R2 3.06200 -0.07471 -0.24099 -0.11673 -0.35772 2.70428 R3 2.02188 0.00385 -0.00011 0.01876 0.01865 2.04053 R4 2.02780 0.00446 0.00491 0.01088 0.01580 2.04360 R5 2.02666 0.00380 0.00394 0.00981 0.01375 2.04040 R6 2.52938 -0.00618 -0.02677 0.03145 0.00468 2.53405 R7 2.02189 0.00385 -0.00010 0.01875 0.01865 2.04054 R8 2.02781 0.00446 0.00492 0.01089 0.01580 2.04361 R9 2.02665 0.00380 0.00394 0.00981 0.01375 2.04040 A1 2.09062 0.00921 -0.00320 0.08226 0.07906 2.16968 A2 2.13396 0.00343 0.03355 -0.04976 -0.01622 2.11775 A3 2.05860 -0.01264 -0.03035 -0.03250 -0.06285 1.99575 A4 2.10820 0.00530 0.01171 0.02248 0.03418 2.14239 A5 2.10178 0.00340 0.00626 0.01817 0.02442 2.12620 A6 2.07321 -0.00870 -0.01796 -0.04064 -0.05861 2.01460 A7 2.09056 0.00919 -0.00325 0.08220 0.07895 2.16950 A8 2.05866 -0.01262 -0.03030 -0.03244 -0.06275 1.99591 A9 2.13397 0.00343 0.03355 -0.04976 -0.01621 2.11776 A10 2.10821 0.00530 0.01171 0.02253 0.03424 2.14245 A11 2.10177 0.00339 0.00625 0.01814 0.02439 2.12616 A12 2.07321 -0.00870 -0.01796 -0.04067 -0.05863 2.01458 D1 0.02275 -0.00045 -0.00237 -0.00337 -0.00577 0.01699 D2 -3.11875 -0.00048 -0.00230 -0.00545 -0.00778 -3.12653 D3 -3.11842 -0.00034 -0.00202 0.00088 -0.00111 -3.11953 D4 0.02326 -0.00037 -0.00194 -0.00120 -0.00312 0.02014 D5 0.07823 0.00022 0.00063 0.01623 0.01679 0.09503 D6 -3.06364 0.00012 0.00039 0.01091 0.01131 -3.05232 D7 -3.06376 0.00012 0.00029 0.01215 0.01243 -3.05133 D8 0.07755 0.00001 0.00005 0.00684 0.00695 0.08451 D9 -0.02381 0.00045 0.00256 -0.00033 0.00220 -0.02160 D10 3.11723 0.00040 0.00209 0.00142 0.00348 3.12070 D11 3.11807 0.00056 0.00281 0.00522 0.00806 3.12613 D12 -0.02408 0.00051 0.00234 0.00696 0.00933 -0.01475 Item Value Threshold Converged? Maximum Force 0.074711 0.000450 NO RMS Force 0.014035 0.000300 NO Maximum Displacement 0.285309 0.001800 NO RMS Displacement 0.105967 0.001200 NO Predicted change in Energy=-2.261213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245238 0.491670 0.005474 2 6 0 -1.148451 1.263169 0.010799 3 6 0 -2.225004 -0.939226 0.001666 4 6 0 -1.112019 -1.679583 0.108059 5 1 0 -3.235169 0.922913 -0.000970 6 1 0 -3.198123 -1.398127 -0.090146 7 1 0 -0.146703 0.855985 -0.002791 8 1 0 -1.210611 2.340985 0.027346 9 1 0 -0.125170 -1.244404 0.187076 10 1 0 -1.145086 -2.758749 0.119694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340963 0.000000 3 C 1.431044 2.451447 0.000000 4 C 2.451336 2.944584 1.340963 0.000000 5 H 1.079803 2.114310 2.118490 3.360452 0.000000 6 H 2.118600 3.360631 1.079806 2.114316 2.323048 7 H 2.129940 1.081426 2.746295 2.715368 3.089192 8 H 2.119174 1.079734 3.433575 4.022587 2.471956 9 H 2.746202 2.714056 2.129980 1.081433 3.795355 10 H 3.433454 4.023393 2.119155 1.079736 4.235286 6 7 8 9 10 6 H 0.000000 7 H 3.794709 0.000000 8 H 4.236151 1.827029 0.000000 9 H 3.089260 2.109063 3.749495 0.000000 10 H 2.471899 3.752076 5.100992 1.827022 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 -0.715182 0.587851 -0.017434 2 6 0 -1.472309 -0.518503 0.012897 3 6 0 0.715372 0.587657 0.020002 4 6 0 1.472140 -0.518796 -0.015305 5 1 0 -1.159033 1.570868 -0.068904 6 1 0 1.159560 1.570339 0.074906 7 1 0 -1.052828 -1.512689 0.084397 8 1 0 -2.550145 -0.472158 -0.031239 9 1 0 1.051541 -1.514245 -0.056223 10 1 0 2.550773 -0.471376 -0.003903 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3723367 6.1343873 4.7177976 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 71.1219013017 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000301 0.001054 0.000007 Ang= -0.13 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) = 0.487827369271E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0037 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 0.009164937 0.026706834 -0.000538675 2 6 -0.005782116 0.000479670 -0.000138368 3 6 0.009806706 -0.026442354 0.000730808 4 6 -0.005725004 -0.000640341 -0.000700841 5 1 -0.006747215 0.006178011 0.000483870 6 1 -0.006561926 -0.006365433 -0.000316109 7 1 0.000339766 0.002524872 0.000391735 8 1 0.002559367 0.000226288 -0.000353449 9 1 0.000356412 -0.002512329 0.000584850 10 1 0.002589074 -0.000155217 -0.000143821 ------------------------------------------------------------------- Cartesian Forces: Max 0.026706834 RMS 0.007864069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036118103 RMS 0.006978266 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.37D-02 DEPred=-2.26D-02 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 8.4853D-01 1.2066D+00 Trust test= 6.05D-01 RLast= 4.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01535 0.01535 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.20209 0.22000 Eigenvalues --- 0.33006 0.37039 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40294 0.53930 0.64427 RFO step: Lambda=-2.01696158D-03 EMin= 2.30045561D-03 Quartic linear search produced a step of -0.18337. Iteration 1 RMS(Cart)= 0.06257564 RMS(Int)= 0.00116908 Iteration 2 RMS(Cart)= 0.00157392 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53405 -0.00050 -0.00086 -0.00773 -0.00858 2.52547 R2 2.70428 0.03612 0.06560 0.01007 0.07567 2.77995 R3 2.04053 0.00865 -0.00342 0.02174 0.01832 2.05885 R4 2.04360 -0.00064 -0.00290 0.00259 -0.00031 2.04329 R5 2.04040 0.00007 -0.00252 0.00352 0.00100 2.04140 R6 2.53405 -0.00050 -0.00086 -0.00773 -0.00859 2.52547 R7 2.04054 0.00865 -0.00342 0.02173 0.01831 2.05885 R8 2.04361 -0.00064 -0.00290 0.00258 -0.00031 2.04330 R9 2.04040 0.00007 -0.00252 0.00353 0.00100 2.04141 A1 2.16968 0.00512 -0.01450 0.03294 0.01844 2.18812 A2 2.11775 -0.00559 0.00297 -0.01358 -0.01061 2.10714 A3 1.99575 0.00047 0.01153 -0.01937 -0.00785 1.98790 A4 2.14239 0.00162 -0.00627 0.02063 0.01436 2.15674 A5 2.12620 0.00181 -0.00448 0.01718 0.01271 2.13890 A6 2.01460 -0.00343 0.01075 -0.03781 -0.02706 1.98753 A7 2.16950 0.00511 -0.01448 0.03287 0.01839 2.18789 A8 1.99591 0.00048 0.01151 -0.01931 -0.00780 1.98811 A9 2.11776 -0.00559 0.00297 -0.01360 -0.01063 2.10713 A10 2.14245 0.00162 -0.00628 0.02063 0.01435 2.15679 A11 2.12616 0.00181 -0.00447 0.01719 0.01271 2.13887 A12 2.01458 -0.00343 0.01075 -0.03781 -0.02706 1.98752 D1 0.01699 -0.00027 0.00106 -0.01598 -0.01491 0.00207 D2 -3.12653 -0.00026 0.00143 -0.01718 -0.01575 3.14091 D3 -3.11953 -0.00034 0.00020 -0.01197 -0.01178 -3.13130 D4 0.02014 -0.00033 0.00057 -0.01318 -0.01261 0.00753 D5 0.09503 0.00010 -0.00308 0.08653 0.08347 0.17850 D6 -3.05232 0.00010 -0.00207 0.07956 0.07748 -2.97485 D7 -3.05133 0.00014 -0.00228 0.08279 0.08051 -2.97082 D8 0.08451 0.00014 -0.00127 0.07581 0.07452 0.15902 D9 -0.02160 0.00046 -0.00040 0.01614 0.01575 -0.00585 D10 3.12070 0.00033 -0.00064 0.01303 0.01240 3.13310 D11 3.12613 0.00043 -0.00148 0.02359 0.02210 -3.13495 D12 -0.01475 0.00031 -0.00171 0.02047 0.01875 0.00401 Item Value Threshold Converged? Maximum Force 0.036118 0.000450 NO RMS Force 0.006978 0.000300 NO Maximum Displacement 0.146182 0.001800 NO RMS Displacement 0.063039 0.001200 NO Predicted change in Energy=-2.023431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232418 0.511760 0.020409 2 6 0 -1.155249 1.302267 -0.008343 3 6 0 -2.210477 -0.958849 -0.009937 4 6 0 -1.119362 -1.718916 0.123418 5 1 0 -3.234417 0.937454 0.062695 6 1 0 -3.191959 -1.412448 -0.143886 7 1 0 -0.141453 0.929820 -0.059623 8 1 0 -1.224459 2.380050 0.015471 9 1 0 -0.125043 -1.318190 0.264432 10 1 0 -1.156737 -2.798315 0.101570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336421 0.000000 3 C 1.471085 2.495227 0.000000 4 C 2.495079 3.024268 1.336419 0.000000 5 H 1.089498 2.112126 2.156315 3.396093 0.000000 6 H 2.156453 3.396504 1.089496 2.112116 2.359347 7 H 2.133849 1.081262 2.801856 2.829419 3.095391 8 H 2.122855 1.080265 3.481540 4.101734 2.474519 9 H 2.801659 2.828874 2.133879 1.081267 3.846666 10 H 3.481419 4.102056 2.122838 1.080267 4.274838 6 7 8 9 10 6 H 0.000000 7 H 3.846935 0.000000 8 H 4.275452 1.811548 0.000000 9 H 3.095414 2.271306 3.866223 0.000000 10 H 2.474471 3.867270 5.179524 1.811543 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 -0.734641 0.576256 -0.034287 2 6 0 -1.511998 -0.509193 0.025180 3 6 0 0.734789 0.576162 0.035485 4 6 0 1.511841 -0.509406 -0.025738 5 1 0 -1.171644 1.569131 -0.135455 6 1 0 1.172238 1.569081 0.134243 7 1 0 -1.128311 -1.514162 0.134500 8 1 0 -2.589544 -0.456133 -0.030062 9 1 0 1.127594 -1.514748 -0.129557 10 1 0 2.589713 -0.456082 0.022496 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7934272 5.8233367 4.5589431 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 70.6771956053 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000279 -0.000013 Ang= -0.03 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) = 0.469265641116E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.003253034 -0.002038517 -0.000393423 2 6 -0.001842302 -0.001694267 -0.000009767 3 6 0.003121752 0.002132663 0.000788537 4 6 -0.001866285 0.001628346 -0.000248143 5 1 -0.002025656 0.001523779 0.000368211 6 1 -0.001938642 -0.001570649 -0.000546087 7 1 -0.000251927 0.000720370 0.000060878 8 1 0.000892557 0.000082040 -0.000095781 9 1 -0.000243648 -0.000728083 0.000029668 10 1 0.000901118 -0.000055682 0.000045906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253034 RMS 0.001392351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472643 RMS 0.000895915 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 Update second derivatives using D2CorX and points 2 3 4 DE= -1.86D-03 DEPred=-2.02D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.4270D+00 5.7540D-01 Trust test= 9.17D-01 RLast= 1.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.01531 0.01533 0.02637 0.02681 Eigenvalues --- 0.02681 0.02682 0.11964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16441 0.20286 0.22000 Eigenvalues --- 0.34532 0.37131 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.45645 0.53930 0.67106 RFO step: Lambda=-1.64756113D-04 EMin= 2.16756594D-03 Quartic linear search produced a step of 0.02976. Iteration 1 RMS(Cart)= 0.04263595 RMS(Int)= 0.00084385 Iteration 2 RMS(Cart)= 0.00112187 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52547 -0.00150 -0.00026 -0.00300 -0.00326 2.52221 R2 2.77995 -0.00141 0.00225 -0.00548 -0.00323 2.77672 R3 2.05885 0.00247 0.00055 0.00888 0.00942 2.06827 R4 2.04329 -0.00049 -0.00001 -0.00115 -0.00116 2.04213 R5 2.04140 0.00002 0.00003 0.00038 0.00041 2.04181 R6 2.52547 -0.00148 -0.00026 -0.00298 -0.00324 2.52223 R7 2.05885 0.00247 0.00054 0.00886 0.00940 2.06825 R8 2.04330 -0.00049 -0.00001 -0.00115 -0.00116 2.04213 R9 2.04141 0.00002 0.00003 0.00038 0.00041 2.04182 A1 2.18812 -0.00086 0.00055 -0.00069 -0.00014 2.18798 A2 2.10714 -0.00020 -0.00032 -0.00431 -0.00463 2.10251 A3 1.98790 0.00106 -0.00023 0.00502 0.00479 1.99269 A4 2.15674 0.00019 0.00043 0.00289 0.00332 2.16006 A5 2.13890 0.00082 0.00038 0.00685 0.00723 2.14613 A6 1.98753 -0.00101 -0.00081 -0.00974 -0.01055 1.97699 A7 2.18789 -0.00084 0.00055 -0.00058 -0.00005 2.18784 A8 1.98811 0.00104 -0.00023 0.00496 0.00471 1.99282 A9 2.10713 -0.00020 -0.00032 -0.00427 -0.00460 2.10252 A10 2.15679 0.00019 0.00043 0.00286 0.00329 2.16008 A11 2.13887 0.00083 0.00038 0.00688 0.00726 2.14613 A12 1.98752 -0.00101 -0.00081 -0.00974 -0.01054 1.97697 D1 0.00207 0.00000 -0.00044 -0.00027 -0.00072 0.00135 D2 3.14091 -0.00002 -0.00047 -0.00126 -0.00173 3.13917 D3 -3.13130 -0.00006 -0.00035 -0.00412 -0.00446 -3.13577 D4 0.00753 -0.00008 -0.00038 -0.00510 -0.00548 0.00205 D5 0.17850 0.00004 0.00248 0.07099 0.07346 0.25195 D6 -2.97485 0.00020 0.00231 0.08101 0.08333 -2.89152 D7 -2.97082 0.00010 0.00240 0.07457 0.07695 -2.89386 D8 0.15902 0.00025 0.00222 0.08459 0.08683 0.24585 D9 -0.00585 0.00015 0.00047 0.00930 0.00976 0.00390 D10 3.13310 0.00015 0.00037 0.00917 0.00953 -3.14055 D11 -3.13495 -0.00002 0.00066 -0.00142 -0.00075 -3.13570 D12 0.00401 -0.00002 0.00056 -0.00155 -0.00098 0.00303 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.123495 0.001800 NO RMS Displacement 0.042641 0.001200 NO Predicted change in Energy=-7.928326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230895 0.510647 0.033773 2 6 0 -1.158060 1.302490 -0.024745 3 6 0 -2.208057 -0.957591 -0.019365 4 6 0 -1.123637 -1.719362 0.139317 5 1 0 -3.233380 0.940274 0.125086 6 1 0 -3.185032 -1.414724 -0.204890 7 1 0 -0.145823 0.936303 -0.120080 8 1 0 -1.220059 2.380431 0.015701 9 1 0 -0.135550 -1.325391 0.329783 10 1 0 -1.151082 -2.798444 0.091627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334697 0.000000 3 C 1.469377 2.492086 0.000000 4 C 2.492006 3.026498 1.334706 0.000000 5 H 1.094483 2.112014 2.161954 3.394831 0.000000 6 H 2.162034 3.394750 1.094473 2.112021 2.378495 7 H 2.133631 1.080651 2.801747 2.841823 3.097278 8 H 2.125608 1.080480 3.481345 4.102789 2.477797 9 H 2.801629 2.842002 2.133651 1.080651 3.843395 10 H 3.481296 4.102591 2.125618 1.080484 4.279613 6 7 8 9 10 6 H 0.000000 7 H 3.843347 0.000000 8 H 4.279368 1.804973 0.000000 9 H 3.097289 2.306023 3.874007 0.000000 10 H 2.477812 3.873460 5.179891 1.804968 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 -0.733070 0.573590 -0.048884 2 6 0 -1.512798 -0.506267 0.036851 3 6 0 0.733089 0.573710 0.048301 4 6 0 1.512805 -0.506221 -0.036730 5 1 0 -1.172305 1.564635 -0.199865 6 1 0 1.172177 1.564557 0.200933 7 1 0 -1.136967 -1.507748 0.190448 8 1 0 -2.589737 -0.461244 -0.038061 9 1 0 1.137134 -1.507517 -0.191920 10 1 0 2.589546 -0.461552 0.041236 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8594847 5.8113860 4.5653529 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 70.6720068823 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000076 -0.000047 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) = 0.468136877565E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 -0.000415178 -0.000820673 0.000639820 2 6 0.000263756 -0.000136391 -0.000149800 3 6 -0.000290871 0.000812853 -0.000748113 4 6 0.000240851 0.000131696 0.000143574 5 1 -0.000104268 0.000077011 0.000052769 6 1 -0.000105475 -0.000070642 -0.000024724 7 1 0.000046309 0.000073650 -0.000083884 8 1 0.000172359 -0.000023775 -0.000054760 9 1 0.000038507 -0.000070728 0.000085154 10 1 0.000154013 0.000026999 0.000139964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820673 RMS 0.000311384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814344 RMS 0.000305684 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 2 3 4 5 DE= -1.13D-04 DEPred=-7.93D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.9011D-01 Trust test= 1.42D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00095 0.01524 0.01660 0.02643 0.02681 Eigenvalues --- 0.02682 0.02733 0.13765 0.15929 0.16000 Eigenvalues --- 0.16000 0.16000 0.16513 0.19807 0.22000 Eigenvalues --- 0.35216 0.37166 0.37230 0.37230 0.37230 Eigenvalues --- 0.37497 0.49917 0.53930 0.68361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.12415607D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65507 -0.65507 Iteration 1 RMS(Cart)= 0.10704926 RMS(Int)= 0.00595243 Iteration 2 RMS(Cart)= 0.00957594 RMS(Int)= 0.00003214 Iteration 3 RMS(Cart)= 0.00004522 RMS(Int)= 0.00001212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52221 0.00035 -0.00213 0.00010 -0.00203 2.52018 R2 2.77672 -0.00081 -0.00212 -0.00007 -0.00218 2.77453 R3 2.06827 0.00013 0.00617 0.00428 0.01046 2.07873 R4 2.04213 0.00003 -0.00076 -0.00004 -0.00080 2.04134 R5 2.04181 -0.00004 0.00027 0.00010 0.00037 2.04218 R6 2.52223 0.00035 -0.00212 0.00009 -0.00203 2.52020 R7 2.06825 0.00013 0.00616 0.00427 0.01043 2.07869 R8 2.04213 0.00002 -0.00076 -0.00005 -0.00081 2.04132 R9 2.04182 -0.00004 0.00027 0.00010 0.00036 2.04218 A1 2.18798 -0.00077 -0.00009 -0.00306 -0.00317 2.18480 A2 2.10251 0.00036 -0.00303 -0.00023 -0.00327 2.09924 A3 1.99269 0.00042 0.00314 0.00325 0.00637 1.99906 A4 2.16006 0.00000 0.00217 0.00205 0.00421 2.16427 A5 2.14613 0.00018 0.00474 0.00447 0.00920 2.15533 A6 1.97699 -0.00018 -0.00691 -0.00653 -0.01345 1.96354 A7 2.18784 -0.00075 -0.00003 -0.00285 -0.00291 2.18493 A8 1.99282 0.00039 0.00309 0.00302 0.00608 1.99890 A9 2.10252 0.00035 -0.00301 -0.00021 -0.00325 2.09927 A10 2.16008 -0.00001 0.00215 0.00200 0.00414 2.16422 A11 2.14613 0.00018 0.00475 0.00449 0.00923 2.15536 A12 1.97697 -0.00017 -0.00691 -0.00652 -0.01344 1.96353 D1 0.00135 0.00001 -0.00047 -0.00399 -0.00446 -0.00310 D2 3.13917 -0.00010 -0.00113 -0.01050 -0.01162 3.12755 D3 -3.13577 0.00013 -0.00292 0.00889 0.00596 -3.12981 D4 0.00205 0.00003 -0.00359 0.00239 -0.00121 0.00085 D5 0.25195 0.00034 0.04812 0.16791 0.21604 0.46800 D6 -2.89152 0.00015 0.05458 0.14970 0.20429 -2.68723 D7 -2.89386 0.00022 0.05041 0.15573 0.20614 -2.68773 D8 0.24585 0.00003 0.05688 0.13752 0.19438 0.44023 D9 0.00390 -0.00003 0.00639 -0.00292 0.00348 0.00738 D10 -3.14055 -0.00019 0.00624 -0.01305 -0.00680 3.13583 D11 -3.13570 0.00017 -0.00049 0.01635 0.01585 -3.11985 D12 0.00303 0.00000 -0.00064 0.00622 0.00557 0.00860 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.312418 0.001800 NO RMS Displacement 0.111003 0.001200 NO Predicted change in Energy=-8.943667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222146 0.507961 0.071204 2 6 0 -1.165533 1.310171 -0.065077 3 6 0 -2.195900 -0.954498 -0.056067 4 6 0 -1.134386 -1.727306 0.177459 5 1 0 -3.215482 0.930309 0.283197 6 1 0 -3.153407 -1.403851 -0.358138 7 1 0 -0.166666 0.961717 -0.283568 8 1 0 -1.218445 2.386024 0.022087 9 1 0 -0.172400 -1.352392 0.495108 10 1 0 -1.147209 -2.803503 0.080003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333621 0.000000 3 C 1.468221 2.488064 0.000000 4 C 2.488158 3.047304 1.333633 0.000000 5 H 1.100016 2.113736 2.169595 3.377137 0.000000 6 H 2.169471 3.376898 1.099993 2.113748 2.421459 7 H 2.134656 1.080229 2.800255 2.894801 3.101207 8 H 2.130012 1.080675 3.481467 4.117122 2.485043 9 H 2.800369 2.896440 2.134635 1.080222 3.809984 10 H 3.481575 4.116273 2.130044 1.080677 4.273218 6 7 8 9 10 6 H 0.000000 7 H 3.810786 0.000000 8 H 4.272212 1.796751 0.000000 9 H 3.101142 2.441612 3.910718 0.000000 10 H 2.485120 3.907753 5.190340 1.796744 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 -0.728540 0.563509 -0.091303 2 6 0 -1.522215 -0.496784 0.064910 3 6 0 0.728359 0.563741 0.090678 4 6 0 1.522353 -0.496526 -0.064191 5 1 0 -1.154871 1.539889 -0.365088 6 1 0 1.154302 1.540469 0.363735 7 1 0 -1.169895 -1.479425 0.342728 8 1 0 -2.594633 -0.463090 -0.064092 9 1 0 1.171429 -1.477407 -0.349854 10 1 0 2.593922 -0.464079 0.072009 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0851786 5.7309340 4.5726868 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 70.6187781204 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000699 -0.000051 Ang= -0.08 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) = 0.466879678178E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 -0.003052870 0.001172094 0.000731010 2 6 0.001534528 0.000630219 -0.000598690 3 6 -0.002860549 -0.001261528 -0.000861192 4 6 0.001422290 -0.000608136 0.000908971 5 1 0.002070802 -0.001666198 -0.000316552 6 1 0.002029581 0.001736168 0.000304864 7 1 0.000146226 -0.000848253 -0.000104983 8 1 -0.000731802 -0.000206165 0.000306670 9 1 0.000186829 0.000873577 -0.000131189 10 1 -0.000745035 0.000178221 -0.000238909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052870 RMS 0.001229467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570711 RMS 0.000855504 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= -1.26D-04 DEPred=-8.94D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.4270D+00 1.2374D+00 Trust test= 1.41D+00 RLast= 4.12D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.01521 0.01767 0.02681 0.02682 Eigenvalues --- 0.02709 0.02829 0.15173 0.15912 0.15999 Eigenvalues --- 0.16000 0.16000 0.18201 0.20463 0.22000 Eigenvalues --- 0.36885 0.37189 0.37230 0.37230 0.37230 Eigenvalues --- 0.40926 0.53930 0.64654 0.71867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.47670731D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18049 0.13055 -0.31104 Iteration 1 RMS(Cart)= 0.10595302 RMS(Int)= 0.01578727 Iteration 2 RMS(Cart)= 0.02473071 RMS(Int)= 0.00023689 Iteration 3 RMS(Cart)= 0.00031253 RMS(Int)= 0.00000388 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52018 0.00054 -0.00138 -0.00076 -0.00214 2.51804 R2 2.77453 -0.00091 -0.00140 0.00026 -0.00113 2.77340 R3 2.07873 -0.00257 0.00482 0.00141 0.00623 2.08496 R4 2.04134 0.00043 -0.00050 0.00003 -0.00047 2.04086 R5 2.04218 -0.00014 0.00019 -0.00022 -0.00003 2.04215 R6 2.52020 0.00053 -0.00137 -0.00076 -0.00214 2.51806 R7 2.07869 -0.00256 0.00481 0.00143 0.00623 2.08492 R8 2.04132 0.00043 -0.00051 0.00002 -0.00048 2.04084 R9 2.04218 -0.00015 0.00019 -0.00023 -0.00003 2.04215 A1 2.18480 -0.00106 -0.00062 -0.00649 -0.00711 2.17770 A2 2.09924 0.00128 -0.00203 0.00294 0.00091 2.10015 A3 1.99906 -0.00022 0.00264 0.00360 0.00623 2.00529 A4 2.16427 -0.00049 0.00179 -0.00061 0.00118 2.16546 A5 2.15533 -0.00056 0.00391 0.00284 0.00675 2.16208 A6 1.96354 0.00105 -0.00571 -0.00222 -0.00793 1.95561 A7 2.18493 -0.00104 -0.00054 -0.00627 -0.00682 2.17812 A8 1.99890 -0.00023 0.00256 0.00341 0.00597 2.00487 A9 2.09927 0.00127 -0.00202 0.00294 0.00092 2.10019 A10 2.16422 -0.00048 0.00177 -0.00060 0.00117 2.16539 A11 2.15536 -0.00056 0.00392 0.00285 0.00677 2.16214 A12 1.96353 0.00105 -0.00571 -0.00220 -0.00791 1.95562 D1 -0.00310 0.00004 -0.00103 0.00132 0.00029 -0.00282 D2 3.12755 0.00018 -0.00264 0.00392 0.00129 3.12884 D3 -3.12981 -0.00002 -0.00031 -0.00266 -0.00297 -3.13278 D4 0.00085 0.00012 -0.00192 -0.00005 -0.00197 -0.00113 D5 0.46800 0.00012 0.06184 0.17388 0.23572 0.70372 D6 -2.68723 0.00019 0.06279 0.18149 0.24429 -2.44294 D7 -2.68773 0.00018 0.06114 0.17765 0.23879 -2.44894 D8 0.44023 0.00026 0.06209 0.18526 0.24736 0.68759 D9 0.00738 -0.00018 0.00366 0.00132 0.00497 0.01235 D10 3.13583 0.00007 0.00174 0.00691 0.00864 -3.13872 D11 -3.11985 -0.00025 0.00263 -0.00669 -0.00406 -3.12391 D12 0.00860 -0.00001 0.00070 -0.00110 -0.00040 0.00820 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.344345 0.001800 NO RMS Displacement 0.128286 0.001200 NO Predicted change in Energy=-7.851938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206322 0.503831 0.109878 2 6 0 -1.179044 1.322479 -0.113831 3 6 0 -2.177188 -0.949794 -0.090210 4 6 0 -1.152048 -1.740419 0.225323 5 1 0 -3.171947 0.904920 0.462007 6 1 0 -3.093883 -1.375789 -0.532311 7 1 0 -0.211360 0.996799 -0.465787 8 1 0 -1.220004 2.393047 0.027702 9 1 0 -0.234232 -1.390743 0.674396 10 1 0 -1.145545 -2.809699 0.069041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332490 0.000000 3 C 1.467620 2.481949 0.000000 4 C 2.482232 3.081736 1.332502 0.000000 5 H 1.103313 2.116035 2.175879 3.336739 0.000000 6 H 2.175578 3.335023 1.103292 2.116055 2.489255 7 H 2.134076 1.079978 2.791911 2.975716 3.103920 8 H 2.132771 1.080660 3.479180 4.138745 2.492634 9 H 2.792352 2.979185 2.134043 1.079966 3.734346 10 H 3.479424 4.136357 2.132813 1.080660 4.249602 6 7 8 9 10 6 H 0.000000 7 H 3.733971 0.000000 8 H 4.246076 1.791760 0.000000 9 H 3.103864 2.645921 3.963209 0.000000 10 H 2.492738 3.955777 5.203443 1.791754 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 -0.721328 0.546497 -0.136901 2 6 0 -1.537739 -0.480972 0.093990 3 6 0 0.720845 0.547217 0.135208 4 6 0 1.538302 -0.479975 -0.093273 5 1 0 -1.115974 1.489172 -0.552734 6 1 0 1.113453 1.489170 0.554536 7 1 0 -1.218371 -1.426783 0.506057 8 1 0 -2.600395 -0.461754 -0.101505 9 1 0 1.222273 -1.422284 -0.515772 10 1 0 2.598530 -0.464118 0.115273 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4894331 5.6028530 4.5910243 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 70.5635996392 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000104 0.001901 -0.000115 Ang= -0.22 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) = 0.466552048023E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 -0.004540051 0.002751064 0.002353226 2 6 0.002284158 0.001163377 -0.000754162 3 6 -0.003892157 -0.002852136 -0.002793720 4 6 0.002188690 -0.001123109 0.001016168 5 1 0.003152344 -0.002795420 -0.001426752 6 1 0.002946762 0.002892845 0.001631281 7 1 0.000262513 -0.001433872 -0.000244383 8 1 -0.001306840 -0.000283452 0.000430318 9 1 0.000289784 0.001470643 0.000063060 10 1 -0.001385206 0.000210059 -0.000275035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540051 RMS 0.002057329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004230528 RMS 0.001346208 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.28D-05 DEPred=-7.85D-05 R= 4.17D-01 Trust test= 4.17D-01 RLast= 4.84D-01 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01518 0.01799 0.02682 0.02698 Eigenvalues --- 0.02706 0.02871 0.14833 0.15901 0.16000 Eigenvalues --- 0.16000 0.16000 0.18393 0.20010 0.22000 Eigenvalues --- 0.36900 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.41595 0.53930 0.61106 0.70712 RFO step: Lambda=-9.99876758D-05 EMin= 8.63029581D-04 Quartic linear search produced a step of -0.34406. Iteration 1 RMS(Cart)= 0.02499079 RMS(Int)= 0.00025557 Iteration 2 RMS(Cart)= 0.00031482 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51804 0.00071 0.00074 0.00006 0.00079 2.51883 R2 2.77340 -0.00054 0.00039 0.00112 0.00151 2.77491 R3 2.08496 -0.00423 -0.00214 -0.00396 -0.00610 2.07886 R4 2.04086 0.00075 0.00016 0.00042 0.00059 2.04145 R5 2.04215 -0.00017 0.00001 -0.00042 -0.00041 2.04174 R6 2.51806 0.00070 0.00074 0.00006 0.00079 2.51886 R7 2.08492 -0.00422 -0.00215 -0.00394 -0.00609 2.07883 R8 2.04084 0.00075 0.00017 0.00042 0.00059 2.04143 R9 2.04215 -0.00018 0.00001 -0.00042 -0.00041 2.04174 A1 2.17770 -0.00104 0.00245 -0.00573 -0.00329 2.17441 A2 2.10015 0.00195 -0.00031 0.00560 0.00529 2.10544 A3 2.00529 -0.00091 -0.00214 0.00014 -0.00200 2.00329 A4 2.16546 -0.00079 -0.00041 -0.00330 -0.00371 2.16174 A5 2.16208 -0.00103 -0.00232 -0.00180 -0.00412 2.15796 A6 1.95561 0.00182 0.00273 0.00512 0.00784 1.96346 A7 2.17812 -0.00100 0.00234 -0.00556 -0.00322 2.17490 A8 2.00487 -0.00094 -0.00205 -0.00002 -0.00207 2.00280 A9 2.10019 0.00194 -0.00032 0.00558 0.00527 2.10546 A10 2.16539 -0.00078 -0.00040 -0.00330 -0.00370 2.16169 A11 2.16214 -0.00103 -0.00233 -0.00180 -0.00413 2.15801 A12 1.95562 0.00181 0.00272 0.00511 0.00783 1.96345 D1 -0.00282 -0.00005 -0.00010 -0.00042 -0.00052 -0.00333 D2 3.12884 0.00000 -0.00044 0.00142 0.00098 3.12982 D3 -3.13278 0.00003 0.00102 -0.00181 -0.00079 -3.13357 D4 -0.00113 0.00008 0.00068 0.00003 0.00071 -0.00042 D5 0.70372 0.00014 -0.08110 0.04008 -0.04102 0.66270 D6 -2.44294 -0.00007 -0.08405 0.03999 -0.04406 -2.48700 D7 -2.44894 0.00008 -0.08216 0.04144 -0.04072 -2.48966 D8 0.68759 -0.00013 -0.08511 0.04135 -0.04376 0.64383 D9 0.01235 -0.00034 -0.00171 -0.00518 -0.00690 0.00546 D10 -3.13872 -0.00034 -0.00297 -0.00368 -0.00666 3.13781 D11 -3.12391 -0.00010 0.00140 -0.00507 -0.00367 -3.12758 D12 0.00820 -0.00010 0.00014 -0.00357 -0.00343 0.00477 Item Value Threshold Converged? Maximum Force 0.004231 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.065667 0.001800 NO RMS Displacement 0.024979 0.001200 NO Predicted change in Energy=-6.672819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212124 0.504806 0.103560 2 6 0 -1.175090 1.315894 -0.104634 3 6 0 -2.182993 -0.950970 -0.086483 4 6 0 -1.147372 -1.733506 0.216513 5 1 0 -3.181803 0.907666 0.431602 6 1 0 -3.106212 -1.379556 -0.503780 7 1 0 -0.203143 0.977902 -0.433426 8 1 0 -1.216532 2.387109 0.030043 9 1 0 -0.222141 -1.370321 0.639647 10 1 0 -1.144164 -2.804393 0.073167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332909 0.000000 3 C 1.468417 2.480901 0.000000 4 C 2.481229 3.066389 1.332921 0.000000 5 H 1.100084 2.116860 2.172686 3.340803 0.000000 6 H 2.172343 3.339760 1.100071 2.116874 2.472254 7 H 2.132646 1.080289 2.785807 2.943760 3.102519 8 H 2.130650 1.080443 3.477125 4.125412 2.492447 9 H 2.786310 2.945814 2.132618 1.080277 3.740603 10 H 3.477393 4.124237 2.130688 1.080443 4.249686 6 7 8 9 10 6 H 0.000000 7 H 3.740369 0.000000 8 H 4.247778 1.796559 0.000000 9 H 3.102479 2.581860 3.934299 0.000000 10 H 2.492521 3.930383 5.192185 1.796549 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 -0.722992 0.552051 -0.129322 2 6 0 -1.530387 -0.485593 0.089894 3 6 0 0.722622 0.552352 0.128456 4 6 0 1.530757 -0.485021 -0.089384 5 1 0 -1.121767 1.499694 -0.520649 6 1 0 1.120248 1.499885 0.521180 7 1 0 -1.196414 -1.436384 0.479100 8 1 0 -2.594604 -0.465593 -0.095575 9 1 0 1.198752 -1.433908 -0.484839 10 1 0 2.593785 -0.466435 0.102925 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3189067 5.6544070 4.6011845 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 70.6078801871 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000715 0.000059 Ang= 0.08 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) = 0.465539001058E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 -0.003171131 0.001651755 0.001493848 2 6 0.001629284 0.000961788 -0.000473717 3 6 -0.002861439 -0.001741358 -0.001772046 4 6 0.001546740 -0.000909111 0.000718153 5 1 0.002115417 -0.001890523 -0.000909300 6 1 0.001986977 0.001938310 0.001021460 7 1 0.000211468 -0.000864274 -0.000235739 8 1 -0.000827748 -0.000154034 0.000262873 9 1 0.000228229 0.000889954 0.000104713 10 1 -0.000857797 0.000117494 -0.000210244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171131 RMS 0.001388206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002828129 RMS 0.000887064 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 Update second derivatives using D2CorX and points 6 7 8 DE= -1.01D-04 DEPred=-6.67D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 2.0811D+00 2.6265D-01 Trust test= 1.52D+00 RLast= 8.75D-02 DXMaxT set to 1.24D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.01527 0.01814 0.02653 0.02685 Eigenvalues --- 0.02739 0.02898 0.10869 0.15844 0.16000 Eigenvalues --- 0.16000 0.16001 0.16062 0.18921 0.22006 Eigenvalues --- 0.33820 0.37079 0.37209 0.37230 0.37230 Eigenvalues --- 0.37231 0.44056 0.53930 0.68999 RFO step: Lambda=-1.34988180D-04 EMin= 7.33222481D-04 Quartic linear search produced a step of 1.12789. Iteration 1 RMS(Cart)= 0.06846720 RMS(Int)= 0.00207998 Iteration 2 RMS(Cart)= 0.00326186 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00001992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51883 0.00082 0.00089 0.00014 0.00104 2.51987 R2 2.77491 -0.00027 0.00170 0.00216 0.00385 2.77876 R3 2.07886 -0.00283 -0.00688 -0.00529 -0.01217 2.06669 R4 2.04145 0.00053 0.00066 0.00107 0.00173 2.04318 R5 2.04174 -0.00009 -0.00046 -0.00040 -0.00087 2.04088 R6 2.51886 0.00079 0.00089 0.00002 0.00092 2.51977 R7 2.07883 -0.00281 -0.00687 -0.00518 -0.01205 2.06679 R8 2.04143 0.00054 0.00066 0.00108 0.00175 2.04318 R9 2.04174 -0.00009 -0.00046 -0.00042 -0.00088 2.04086 A1 2.17441 -0.00040 -0.00371 -0.00742 -0.01114 2.16327 A2 2.10544 0.00117 0.00596 0.00968 0.01564 2.12108 A3 2.00329 -0.00077 -0.00226 -0.00234 -0.00461 1.99868 A4 2.16174 -0.00042 -0.00418 -0.00348 -0.00767 2.15408 A5 2.15796 -0.00068 -0.00465 -0.00111 -0.00576 2.15220 A6 1.96346 0.00111 0.00885 0.00456 0.01340 1.97685 A7 2.17490 -0.00042 -0.00363 -0.00762 -0.01126 2.16364 A8 2.00280 -0.00075 -0.00233 -0.00206 -0.00441 1.99839 A9 2.10546 0.00117 0.00594 0.00964 0.01557 2.12103 A10 2.16169 -0.00042 -0.00417 -0.00345 -0.00762 2.15407 A11 2.15801 -0.00069 -0.00466 -0.00116 -0.00582 2.15219 A12 1.96345 0.00111 0.00884 0.00459 0.01343 1.97688 D1 -0.00333 0.00001 -0.00059 -0.00095 -0.00156 -0.00490 D2 3.12982 -0.00002 0.00110 -0.00656 -0.00548 3.12434 D3 -3.13357 0.00011 -0.00089 0.00784 0.00697 -3.12660 D4 -0.00042 0.00008 0.00080 0.00223 0.00306 0.00264 D5 0.66270 0.00018 -0.04627 0.18244 0.13612 0.79881 D6 -2.48700 0.00004 -0.04969 0.17667 0.12698 -2.36002 D7 -2.48966 0.00010 -0.04593 0.17418 0.12825 -2.36142 D8 0.64383 -0.00004 -0.04936 0.16841 0.11911 0.76294 D9 0.00546 -0.00016 -0.00778 -0.00389 -0.01170 -0.00624 D10 3.13781 -0.00017 -0.00751 -0.00616 -0.01369 3.12412 D11 -3.12758 -0.00001 -0.00414 0.00226 -0.00185 -3.12943 D12 0.00477 -0.00001 -0.00387 0.00000 -0.00384 0.00093 Item Value Threshold Converged? Maximum Force 0.002828 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.184441 0.001800 NO RMS Displacement 0.068613 0.001200 NO Predicted change in Energy=-1.091273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201724 0.502378 0.127354 2 6 0 -1.180886 1.321270 -0.128412 3 6 0 -2.170158 -0.948368 -0.110515 4 6 0 -1.155479 -1.738989 0.240651 5 1 0 -3.150410 0.877009 0.521951 6 1 0 -3.066416 -1.348447 -0.593042 7 1 0 -0.235062 0.986123 -0.531028 8 1 0 -1.220623 2.387944 0.035885 9 1 0 -0.260657 -1.378150 0.728592 10 1 0 -1.150159 -2.806137 0.074771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333458 0.000000 3 C 1.470457 2.475932 0.000000 4 C 2.476124 3.082537 1.333407 0.000000 5 H 1.093646 2.121171 2.166313 3.301867 0.000000 6 H 2.166153 3.301286 1.093697 2.121143 2.490566 7 H 2.129608 1.081206 2.768336 2.978068 3.101601 8 H 2.127506 1.079985 3.471892 4.132524 2.498653 9 H 2.768684 2.977943 2.129556 1.081202 3.671392 10 H 3.472006 4.132520 2.127448 1.079977 4.215038 6 7 8 9 10 6 H 0.000000 7 H 3.670235 0.000000 8 H 4.214632 1.804944 0.000000 9 H 3.101593 2.679008 3.947764 0.000000 10 H 2.498574 3.947864 5.194705 1.804950 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 -0.718311 0.542189 -0.157181 2 6 0 -1.537680 -0.476918 0.103903 3 6 0 0.718194 0.542125 0.156981 4 6 0 1.537837 -0.476716 -0.104022 5 1 0 -1.082603 1.466008 -0.615340 6 1 0 1.081988 1.465519 0.616514 7 1 0 -1.213269 -1.398055 0.567874 8 1 0 -2.594631 -0.459866 -0.117300 9 1 0 1.213494 -1.398380 -0.566985 10 1 0 2.594781 -0.459310 0.117150 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5183802 5.5950496 4.6265954 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 70.6203428167 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000065 0.001398 0.000078 Ang= 0.16 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) = 0.464575813167E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 0.000009223 0.000461122 -0.000625510 2 6 -0.000103097 0.000154167 -0.000218554 3 6 -0.000113997 -0.000428682 0.000511890 4 6 -0.000046446 -0.000154225 0.000169799 5 1 0.000058756 -0.000124890 0.000154761 6 1 0.000047469 0.000106247 -0.000069071 7 1 0.000064828 0.000007667 0.000145111 8 1 0.000007101 0.000016636 0.000158543 9 1 0.000051828 -0.000016311 -0.000069820 10 1 0.000024334 -0.000021732 -0.000157150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625510 RMS 0.000211770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476941 RMS 0.000182095 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 7 8 9 DE= -9.63D-05 DEPred=-1.09D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.0811D+00 7.7861D-01 Trust test= 8.83D-01 RLast= 2.60D-01 DXMaxT set to 1.24D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.01544 0.01865 0.02668 0.02689 Eigenvalues --- 0.02728 0.02955 0.10239 0.15732 0.15980 Eigenvalues --- 0.16000 0.16000 0.16002 0.19282 0.22009 Eigenvalues --- 0.32696 0.37057 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.44640 0.53931 0.68947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.05127686D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91115 0.08885 Iteration 1 RMS(Cart)= 0.01562356 RMS(Int)= 0.00011437 Iteration 2 RMS(Cart)= 0.00019933 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51987 0.00007 -0.00009 0.00042 0.00033 2.52020 R2 2.77876 0.00044 -0.00034 0.00085 0.00051 2.77927 R3 2.06669 -0.00004 0.00108 -0.00164 -0.00056 2.06613 R4 2.04318 0.00000 -0.00015 0.00022 0.00006 2.04325 R5 2.04088 0.00004 0.00008 0.00007 0.00015 2.04102 R6 2.51977 0.00012 -0.00008 0.00050 0.00041 2.52019 R7 2.06679 -0.00005 0.00107 -0.00165 -0.00058 2.06620 R8 2.04318 0.00001 -0.00016 0.00024 0.00008 2.04326 R9 2.04086 0.00005 0.00008 0.00008 0.00016 2.04102 A1 2.16327 0.00048 0.00099 0.00211 0.00309 2.16636 A2 2.12108 -0.00014 -0.00139 0.00076 -0.00064 2.12043 A3 1.99868 -0.00033 0.00041 -0.00273 -0.00234 1.99635 A4 2.15408 0.00007 0.00068 0.00001 0.00068 2.15476 A5 2.15220 -0.00008 0.00051 -0.00152 -0.00101 2.15118 A6 1.97685 0.00001 -0.00119 0.00158 0.00038 1.97724 A7 2.16364 0.00043 0.00100 0.00183 0.00283 2.16646 A8 1.99839 -0.00030 0.00039 -0.00252 -0.00213 1.99626 A9 2.12103 -0.00013 -0.00138 0.00076 -0.00063 2.12040 A10 2.15407 0.00007 0.00068 0.00001 0.00068 2.15475 A11 2.15219 -0.00008 0.00052 -0.00152 -0.00101 2.15118 A12 1.97688 0.00001 -0.00119 0.00156 0.00037 1.97725 D1 -0.00490 -0.00004 0.00014 0.00053 0.00067 -0.00423 D2 3.12434 0.00021 0.00049 0.00853 0.00902 3.13337 D3 -3.12660 -0.00022 -0.00062 -0.00807 -0.00870 -3.13529 D4 0.00264 0.00004 -0.00027 -0.00007 -0.00034 0.00230 D5 0.79881 -0.00015 -0.01209 -0.02171 -0.03379 0.76502 D6 -2.36002 -0.00003 -0.01128 -0.01710 -0.02838 -2.38840 D7 -2.36142 0.00001 -0.01139 -0.01362 -0.02501 -2.38643 D8 0.76294 0.00014 -0.01058 -0.00901 -0.01960 0.74334 D9 -0.00624 0.00000 0.00104 0.00004 0.00108 -0.00515 D10 3.12412 0.00019 0.00122 0.00575 0.00697 3.13109 D11 -3.12943 -0.00014 0.00016 -0.00485 -0.00469 -3.13412 D12 0.00093 0.00006 0.00034 0.00085 0.00119 0.00212 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.041722 0.001800 NO RMS Displacement 0.015622 0.001200 NO Predicted change in Energy=-6.912807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204951 0.503601 0.119327 2 6 0 -1.179379 1.320258 -0.125299 3 6 0 -2.173936 -0.949683 -0.104375 4 6 0 -1.153599 -1.737680 0.236992 5 1 0 -3.156983 0.881140 0.502100 6 1 0 -3.075483 -1.353485 -0.573047 7 1 0 -0.226638 0.982357 -0.508950 8 1 0 -1.220061 2.387230 0.037338 9 1 0 -0.250793 -1.373669 0.707658 10 1 0 -1.149751 -2.805436 0.074464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333630 0.000000 3 C 1.470727 2.478349 0.000000 4 C 2.478412 3.079432 1.333626 0.000000 5 H 1.093351 2.120701 2.164741 3.307877 0.000000 6 H 2.164712 3.308261 1.093388 2.120709 2.481156 7 H 2.130179 1.081240 2.772801 2.968886 3.101514 8 H 2.127156 1.080063 3.473464 4.130274 2.497195 9 H 2.772907 2.968726 2.130174 1.081244 3.684069 10 H 3.473498 4.130634 2.127148 1.080062 4.219324 6 7 8 9 10 6 H 0.000000 7 H 3.684588 0.000000 8 H 4.219966 1.805267 0.000000 9 H 3.101530 2.651712 3.941215 0.000000 10 H 2.497174 3.942067 5.193276 1.805275 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 -0.719975 0.545173 -0.149454 2 6 0 -1.536403 -0.479033 0.101582 3 6 0 0.719981 0.544986 0.149814 4 6 0 1.536323 -0.479204 -0.101541 5 1 0 -1.088029 1.472774 -0.596117 6 1 0 1.088501 1.473139 0.595037 7 1 0 -1.207968 -1.407854 0.547118 8 1 0 -2.593880 -0.460931 -0.117393 9 1 0 1.207657 -1.408152 -0.546651 10 1 0 2.594166 -0.460510 0.115606 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4581859 5.6083636 4.6190889 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 70.6184270716 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000330 0.000049 Ang= 0.04 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) = 0.464539540943E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.000396557 0.000012942 0.000168313 2 6 -0.000055383 -0.000127759 0.000235259 3 6 0.000284702 -0.000022272 -0.000074646 4 6 -0.000059868 0.000131069 -0.000172665 5 1 -0.000182657 0.000112336 -0.000046146 6 1 -0.000146877 -0.000113812 -0.000015627 7 1 -0.000088320 0.000045846 -0.000084482 8 1 -0.000039508 0.000035552 -0.000123305 9 1 -0.000081610 -0.000045578 0.000045132 10 1 -0.000027037 -0.000028325 0.000068169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396557 RMS 0.000133304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181683 RMS 0.000092261 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -3.63D-06 DEPred=-6.91D-06 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 2.0811D+00 1.7025D-01 Trust test= 5.25D-01 RLast= 5.68D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01587 0.01970 0.02672 0.02697 Eigenvalues --- 0.02744 0.04270 0.10536 0.15177 0.15898 Eigenvalues --- 0.16000 0.16000 0.16002 0.18182 0.21999 Eigenvalues --- 0.33062 0.37090 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.44234 0.53930 0.69391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.11969898D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65054 0.32113 0.02833 Iteration 1 RMS(Cart)= 0.00492598 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52020 -0.00017 -0.00014 -0.00023 -0.00037 2.51983 R2 2.77927 0.00010 -0.00029 0.00037 0.00009 2.77936 R3 2.06613 0.00018 0.00054 0.00000 0.00054 2.06668 R4 2.04325 -0.00006 -0.00007 -0.00005 -0.00012 2.04313 R5 2.04102 0.00002 -0.00003 0.00007 0.00005 2.04107 R6 2.52019 -0.00018 -0.00017 -0.00019 -0.00036 2.51982 R7 2.06620 0.00017 0.00055 -0.00003 0.00052 2.06672 R8 2.04326 -0.00006 -0.00008 -0.00005 -0.00012 2.04313 R9 2.04102 0.00002 -0.00003 0.00008 0.00005 2.04107 A1 2.16636 0.00011 -0.00076 0.00104 0.00028 2.16664 A2 2.12043 -0.00009 -0.00022 -0.00012 -0.00034 2.12009 A3 1.99635 -0.00002 0.00095 -0.00093 0.00002 1.99637 A4 2.15476 0.00001 -0.00002 0.00016 0.00014 2.15489 A5 2.15118 0.00000 0.00052 -0.00033 0.00019 2.15138 A6 1.97724 -0.00001 -0.00051 0.00017 -0.00035 1.97689 A7 2.16646 0.00008 -0.00067 0.00089 0.00022 2.16668 A8 1.99626 0.00001 0.00087 -0.00078 0.00009 1.99635 A9 2.12040 -0.00009 -0.00022 -0.00011 -0.00033 2.12007 A10 2.15475 0.00002 -0.00002 0.00017 0.00015 2.15490 A11 2.15118 0.00000 0.00052 -0.00033 0.00019 2.15137 A12 1.97725 -0.00001 -0.00051 0.00016 -0.00035 1.97690 D1 -0.00423 0.00003 -0.00019 -0.00019 -0.00038 -0.00461 D2 3.13337 -0.00018 -0.00300 -0.00143 -0.00442 3.12894 D3 -3.13529 0.00016 0.00284 0.00090 0.00374 -3.13156 D4 0.00230 -0.00005 0.00003 -0.00034 -0.00030 0.00200 D5 0.76502 0.00011 0.00795 0.00204 0.00999 0.77501 D6 -2.38840 0.00004 0.00632 0.00226 0.00858 -2.37982 D7 -2.38643 -0.00002 0.00511 0.00102 0.00613 -2.38030 D8 0.74334 -0.00008 0.00347 0.00124 0.00472 0.74806 D9 -0.00515 0.00003 -0.00005 0.00053 0.00048 -0.00468 D10 3.13109 -0.00010 -0.00205 0.00024 -0.00181 3.12928 D11 -3.13412 0.00010 0.00169 0.00030 0.00199 -3.13213 D12 0.00212 -0.00003 -0.00031 0.00001 -0.00030 0.00182 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.012320 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-1.608908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203065 0.503344 0.121905 2 6 0 -1.179813 1.321595 -0.126025 3 6 0 -2.172110 -0.949398 -0.105588 4 6 0 -1.154195 -1.739193 0.238095 5 1 0 -3.154819 0.879826 0.507220 6 1 0 -3.072589 -1.351665 -0.578255 7 1 0 -0.228666 0.985806 -0.515264 8 1 0 -1.221871 2.388664 0.035787 9 1 0 -0.253344 -1.377584 0.714177 10 1 0 -1.151101 -2.806762 0.074156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333435 0.000000 3 C 1.470772 2.478403 0.000000 4 C 2.478427 3.082477 1.333433 0.000000 5 H 1.093637 2.120568 2.165020 3.306688 0.000000 6 H 2.165030 3.306575 1.093662 2.120575 2.482856 7 H 2.130025 1.081176 2.773054 2.974858 3.101464 8 H 2.127108 1.080087 3.473557 4.133366 2.497024 9 H 2.773101 2.974870 2.130028 1.081179 3.682023 10 H 3.473573 4.133307 2.127103 1.080087 4.218218 6 7 8 9 10 6 H 0.000000 7 H 3.681799 0.000000 8 H 4.218088 1.805027 0.000000 9 H 3.101483 2.664160 3.947516 0.000000 10 H 2.497011 3.947389 5.196050 1.805033 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 -0.719577 0.543644 -0.151758 2 6 0 -1.537845 -0.478178 0.101948 3 6 0 0.719554 0.543663 0.151675 4 6 0 1.537880 -0.478125 -0.101974 5 1 0 -1.086332 1.470941 -0.600816 6 1 0 1.086195 1.470836 0.601141 7 1 0 -1.211937 -1.405253 0.552790 8 1 0 -2.595415 -0.458647 -0.116575 9 1 0 1.212022 -1.405263 -0.552729 10 1 0 2.595390 -0.458633 0.116844 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5017755 5.5980821 4.6177714 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 70.6129133511 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000168 -0.000025 Ang= -0.02 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) = 0.464522963213E-01 A.U. after 10 cycles NFock= 9 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 0.000038555 -0.000015442 -0.000036216 2 6 0.000033783 0.000011498 -0.000025926 3 6 0.000040781 0.000013616 0.000014188 4 6 0.000042145 -0.000006191 0.000009401 5 1 -0.000050207 0.000013626 0.000034474 6 1 -0.000045501 -0.000012461 -0.000016525 7 1 -0.000014504 -0.000003547 0.000015423 8 1 -0.000010819 0.000013959 0.000008223 9 1 -0.000021181 0.000000689 -0.000002944 10 1 -0.000013050 -0.000015746 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050207 RMS 0.000023836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060530 RMS 0.000019034 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -1.66D-06 DEPred=-1.61D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 2.0811D+00 4.9859D-02 Trust test= 1.03D+00 RLast= 1.66D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.01625 0.01967 0.02659 0.02707 Eigenvalues --- 0.02765 0.04410 0.10618 0.14655 0.15876 Eigenvalues --- 0.16000 0.16000 0.16005 0.17478 0.22000 Eigenvalues --- 0.32755 0.37014 0.37110 0.37230 0.37230 Eigenvalues --- 0.37232 0.43644 0.53930 0.69776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.42306332D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05553 -0.04569 -0.00829 -0.00156 Iteration 1 RMS(Cart)= 0.00182572 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 0.00002 -0.00002 0.00000 -0.00002 2.51981 R2 2.77936 0.00002 0.00002 0.00001 0.00003 2.77939 R3 2.06668 0.00006 0.00001 0.00020 0.00021 2.06688 R4 2.04313 -0.00002 0.00000 -0.00005 -0.00005 2.04308 R5 2.04107 0.00002 0.00000 0.00004 0.00005 2.04112 R6 2.51982 0.00002 -0.00001 0.00000 -0.00002 2.51981 R7 2.06672 0.00005 0.00000 0.00017 0.00017 2.06690 R8 2.04313 -0.00002 0.00000 -0.00005 -0.00005 2.04308 R9 2.04107 0.00002 0.00000 0.00004 0.00005 2.04112 A1 2.16664 0.00003 0.00003 0.00006 0.00009 2.16673 A2 2.12009 -0.00001 0.00000 0.00004 0.00004 2.12013 A3 1.99637 -0.00002 -0.00003 -0.00009 -0.00012 1.99625 A4 2.15489 0.00000 0.00000 -0.00002 -0.00002 2.15487 A5 2.15138 -0.00001 -0.00001 -0.00002 -0.00003 2.15135 A6 1.97689 0.00001 0.00001 0.00004 0.00005 1.97694 A7 2.16668 0.00003 0.00002 0.00005 0.00007 2.16675 A8 1.99635 -0.00002 -0.00002 -0.00010 -0.00013 1.99623 A9 2.12007 -0.00001 0.00000 0.00005 0.00005 2.12012 A10 2.15490 0.00000 0.00000 -0.00003 -0.00003 2.15487 A11 2.15137 -0.00001 -0.00001 -0.00001 -0.00002 2.15135 A12 1.97690 0.00001 0.00001 0.00004 0.00004 1.97694 D1 -0.00461 -0.00001 -0.00002 -0.00015 -0.00017 -0.00478 D2 3.12894 0.00001 -0.00017 0.00038 0.00022 3.12916 D3 -3.13156 -0.00001 0.00013 -0.00075 -0.00061 -3.13217 D4 0.00200 0.00000 -0.00002 -0.00021 -0.00022 0.00177 D5 0.77501 0.00000 0.00043 0.00296 0.00339 0.77840 D6 -2.37982 0.00000 0.00039 0.00243 0.00282 -2.37700 D7 -2.38030 0.00001 0.00029 0.00351 0.00381 -2.37649 D8 0.74806 0.00000 0.00025 0.00299 0.00324 0.75130 D9 -0.00468 0.00000 0.00002 -0.00013 -0.00011 -0.00479 D10 3.12928 -0.00001 -0.00005 -0.00054 -0.00059 3.12869 D11 -3.13213 0.00001 0.00006 0.00043 0.00049 -3.13164 D12 0.00182 0.00000 -0.00001 0.00003 0.00002 0.00184 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004560 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-5.170730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202584 0.503286 0.122167 2 6 0 -1.180054 1.322097 -0.126832 3 6 0 -2.171524 -0.949323 -0.106266 4 6 0 -1.154438 -1.739632 0.238648 5 1 0 -3.153861 0.879086 0.509633 6 1 0 -3.071605 -1.351072 -0.580343 7 1 0 -0.229360 0.986906 -0.517617 8 1 0 -1.222245 2.389042 0.035927 9 1 0 -0.254323 -1.378574 0.716473 10 1 0 -1.151579 -2.807182 0.074419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333424 0.000000 3 C 1.470788 2.478464 0.000000 4 C 2.478479 3.083572 1.333424 0.000000 5 H 1.093748 2.120675 2.165040 3.305875 0.000000 6 H 2.165031 3.305975 1.093754 2.120674 2.483630 7 H 2.129982 1.081150 2.773120 2.976863 3.101544 8 H 2.127105 1.080112 3.473619 4.134204 2.497099 9 H 2.773141 2.976871 2.129980 1.081150 3.680643 10 H 3.473627 4.134278 2.127105 1.080112 4.217477 6 7 8 9 10 6 H 0.000000 7 H 3.680820 0.000000 8 H 4.217627 1.805053 0.000000 9 H 3.101542 2.668163 3.949043 0.000000 10 H 2.497092 3.949190 5.196847 1.805055 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 -0.719440 0.543243 -0.152308 2 6 0 -1.538402 -0.477791 0.102276 3 6 0 0.719440 0.543201 0.152392 4 6 0 1.538380 -0.477834 -0.102247 5 1 0 -1.085281 1.469949 -0.603595 6 1 0 1.085401 1.470060 0.603284 7 1 0 -1.213292 -1.404325 0.554739 8 1 0 -2.595749 -0.458170 -0.117437 9 1 0 1.213248 -1.404335 -0.554764 10 1 0 2.595803 -0.458092 0.117091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142868 5.5945091 4.6173303 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 70.6105697125 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000060 0.000011 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) = 0.464522561811E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 0.000017950 -0.000001549 -0.000000996 2 6 0.000020755 0.000006277 0.000004036 3 6 -0.000010616 -0.000003396 0.000019728 4 6 0.000011023 -0.000005963 0.000022808 5 1 -0.000010907 -0.000001231 -0.000002632 6 1 -0.000001408 0.000002547 -0.000014580 7 1 -0.000008342 -0.000005607 -0.000002380 8 1 -0.000010965 0.000002931 -0.000002419 9 1 -0.000001998 0.000007026 -0.000012617 10 1 -0.000005491 -0.000001036 -0.000010948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022808 RMS 0.000009927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015096 RMS 0.000006599 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -4.01D-08 DEPred=-5.17D-08 R= 7.76D-01 Trust test= 7.76D-01 RLast= 6.76D-03 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.01859 0.01979 0.02633 0.02718 Eigenvalues --- 0.03590 0.04372 0.10640 0.13525 0.15822 Eigenvalues --- 0.16000 0.16000 0.16012 0.16667 0.22007 Eigenvalues --- 0.30709 0.36728 0.37101 0.37230 0.37230 Eigenvalues --- 0.37233 0.43797 0.53930 0.69431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.18467077D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78291 0.30151 -0.05210 -0.02920 -0.00313 Iteration 1 RMS(Cart)= 0.00014445 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00000 -0.00001 0.00002 0.00001 2.51982 R2 2.77939 0.00000 0.00003 -0.00002 0.00001 2.77939 R3 2.06688 0.00001 -0.00006 0.00009 0.00004 2.06692 R4 2.04308 0.00000 0.00001 -0.00003 -0.00002 2.04306 R5 2.04112 0.00000 0.00000 0.00002 0.00001 2.04113 R6 2.51981 0.00000 -0.00001 0.00002 0.00001 2.51981 R7 2.06690 0.00001 -0.00005 0.00008 0.00003 2.06692 R8 2.04308 0.00000 0.00001 -0.00003 -0.00002 2.04306 R9 2.04112 0.00000 0.00000 0.00002 0.00001 2.04113 A1 2.16673 0.00001 0.00007 -0.00001 0.00006 2.16679 A2 2.12013 0.00000 -0.00001 0.00003 0.00002 2.12015 A3 1.99625 -0.00001 -0.00006 -0.00002 -0.00008 1.99616 A4 2.15487 0.00000 0.00001 -0.00004 -0.00003 2.15485 A5 2.15135 -0.00001 -0.00003 -0.00003 -0.00006 2.15129 A6 1.97694 0.00001 0.00002 0.00007 0.00009 1.97703 A7 2.16675 0.00000 0.00006 -0.00002 0.00004 2.16679 A8 1.99623 0.00000 -0.00005 -0.00001 -0.00006 1.99617 A9 2.12012 0.00000 -0.00001 0.00003 0.00002 2.12015 A10 2.15487 0.00000 0.00002 -0.00004 -0.00002 2.15485 A11 2.15135 -0.00001 -0.00003 -0.00003 -0.00006 2.15129 A12 1.97694 0.00001 0.00002 0.00007 0.00009 1.97703 D1 -0.00478 0.00000 0.00002 -0.00010 -0.00008 -0.00486 D2 3.12916 -0.00001 -0.00015 -0.00014 -0.00029 3.12887 D3 -3.13217 0.00001 0.00019 -0.00001 0.00018 -3.13199 D4 0.00177 0.00000 0.00002 -0.00005 -0.00003 0.00174 D5 0.77840 0.00000 -0.00056 0.00054 -0.00002 0.77839 D6 -2.37700 0.00001 -0.00041 0.00075 0.00034 -2.37666 D7 -2.37649 -0.00001 -0.00072 0.00046 -0.00026 -2.37675 D8 0.75130 0.00000 -0.00057 0.00066 0.00010 0.75139 D9 -0.00479 0.00000 0.00006 -0.00011 -0.00005 -0.00484 D10 3.12869 0.00001 0.00016 0.00015 0.00031 3.12900 D11 -3.13164 -0.00002 -0.00010 -0.00033 -0.00042 -3.13206 D12 0.00184 0.00000 0.00000 -0.00007 -0.00007 0.00177 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.286114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1443 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4747 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.3765 -DE/DX = 0.0 ! ! A4 A(1,2,7) 123.4652 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.2633 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2702 -DE/DX = 0.0 ! ! A7 A(1,3,4) 124.1457 -DE/DX = 0.0 ! ! A8 A(1,3,6) 114.3754 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.4741 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.465 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.2633 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.2703 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -0.2741 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 179.2876 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) -179.4602 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.1016 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 44.5992 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -136.1918 -DE/DX = 0.0 ! ! D7 D(5,1,3,4) -136.1629 -DE/DX = 0.0 ! ! D8 D(5,1,3,6) 43.0461 -DE/DX = 0.0 ! ! D9 D(1,3,4,9) -0.2744 -DE/DX = 0.0 ! ! D10 D(1,3,4,10) 179.2607 -DE/DX = 0.0 ! ! D11 D(6,3,4,9) -179.4296 -DE/DX = 0.0 ! ! D12 D(6,3,4,10) 0.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202584 0.503286 0.122167 2 6 0 -1.180054 1.322097 -0.126832 3 6 0 -2.171524 -0.949323 -0.106266 4 6 0 -1.154438 -1.739632 0.238648 5 1 0 -3.153861 0.879086 0.509633 6 1 0 -3.071605 -1.351072 -0.580343 7 1 0 -0.229360 0.986906 -0.517617 8 1 0 -1.222245 2.389042 0.035927 9 1 0 -0.254323 -1.378574 0.716473 10 1 0 -1.151579 -2.807182 0.074419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333424 0.000000 3 C 1.470788 2.478464 0.000000 4 C 2.478479 3.083572 1.333424 0.000000 5 H 1.093748 2.120675 2.165040 3.305875 0.000000 6 H 2.165031 3.305975 1.093754 2.120674 2.483630 7 H 2.129982 1.081150 2.773120 2.976863 3.101544 8 H 2.127105 1.080112 3.473619 4.134204 2.497099 9 H 2.773141 2.976871 2.129980 1.081150 3.680643 10 H 3.473627 4.134278 2.127105 1.080112 4.217477 6 7 8 9 10 6 H 0.000000 7 H 3.680820 0.000000 8 H 4.217627 1.805053 0.000000 9 H 3.101542 2.668163 3.949043 0.000000 10 H 2.497092 3.949190 5.196847 1.805055 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 -0.719440 0.543243 -0.152308 2 6 0 -1.538402 -0.477791 0.102276 3 6 0 0.719440 0.543201 0.152392 4 6 0 1.538380 -0.477834 -0.102247 5 1 0 -1.085281 1.469949 -0.603595 6 1 0 1.085401 1.470060 0.603284 7 1 0 -1.213292 -1.404325 0.554739 8 1 0 -2.595749 -0.458170 -0.117437 9 1 0 1.213248 -1.404335 -0.554764 10 1 0 2.595803 -0.458092 0.117091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142868 5.5945091 4.6173303 ********************************************************************** 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 -- -1.03431 -0.94201 -0.80281 -0.68314 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 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 4.112706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331141 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858772 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846220 0.000000 0.000000 0.000000 8 H 0.000000 0.851165 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112706 2 C -0.331141 3 C -0.112699 4 C -0.331144 5 H 0.141231 6 H 0.141228 7 H 0.153780 8 H 0.148835 9 H 0.153778 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028525 2 C -0.028525 3 C 0.028528 4 C -0.028528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1426 Z= -0.0007 Tot= 0.1426 N-N= 7.061056971248D+01 E-N=-1.143415680101D+02 KE=-1.311231617367D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|WL5015|05-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2025840186,0.5032855227,0.1221668958|C,-1.18005415 43,1.3220969897,-0.1268323312|C,-2.1715239292,-0.9493228387,-0.1062660 811|C,-1.1544375807,-1.7396321051,0.2386476553|H,-3.1538613308,0.87908 57114,0.50963281|H,-3.0716050757,-1.3510723169,-0.5803434315|H,-0.2293 600989,0.986906002,-0.5176168382|H,-1.2222453238,2.3890416833,0.035927 0549|H,-0.2543233023,-1.3785737734,0.7164727733|H,-1.1515789656,-2.807 1820651,0.0744192327||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=3.638e-009|RMSF=9.927e-006|Dipole=-0.0560586,-0.0008217,-0.002370 5|PG=C01 [X(C4H6)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 17:17:29 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2025840186,0.5032855227,0.1221668958 C,0,-1.1800541543,1.3220969897,-0.1268323312 C,0,-2.1715239292,-0.9493228387,-0.1062660811 C,0,-1.1544375807,-1.7396321051,0.2386476553 H,0,-3.1538613308,0.8790857114,0.50963281 H,0,-3.0716050757,-1.3510723169,-0.5803434315 H,0,-0.2293600989,0.986906002,-0.5176168382 H,0,-1.2222453238,2.3890416833,0.0359270549 H,0,-0.2543233023,-1.3785737734,0.7164727733 H,0,-1.1515789656,-2.8071820651,0.0744192327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.1443 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4747 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.3765 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 123.4652 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.2633 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.2702 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 124.1457 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 114.3754 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 121.4741 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.465 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.2633 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 113.2703 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) -0.2741 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 179.2876 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) -179.4602 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.1016 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 44.5992 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,6) -136.1918 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,4) -136.1629 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,6) 43.0461 calculate D2E/DX2 analytically ! ! D9 D(1,3,4,9) -0.2744 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,10) 179.2607 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,9) -179.4296 calculate D2E/DX2 analytically ! ! D12 D(6,3,4,10) 0.1055 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 -2.202584 0.503286 0.122167 2 6 0 -1.180054 1.322097 -0.126832 3 6 0 -2.171524 -0.949323 -0.106266 4 6 0 -1.154438 -1.739632 0.238648 5 1 0 -3.153861 0.879086 0.509633 6 1 0 -3.071605 -1.351072 -0.580343 7 1 0 -0.229360 0.986906 -0.517617 8 1 0 -1.222245 2.389042 0.035927 9 1 0 -0.254323 -1.378574 0.716473 10 1 0 -1.151579 -2.807182 0.074419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333424 0.000000 3 C 1.470788 2.478464 0.000000 4 C 2.478479 3.083572 1.333424 0.000000 5 H 1.093748 2.120675 2.165040 3.305875 0.000000 6 H 2.165031 3.305975 1.093754 2.120674 2.483630 7 H 2.129982 1.081150 2.773120 2.976863 3.101544 8 H 2.127105 1.080112 3.473619 4.134204 2.497099 9 H 2.773141 2.976871 2.129980 1.081150 3.680643 10 H 3.473627 4.134278 2.127105 1.080112 4.217477 6 7 8 9 10 6 H 0.000000 7 H 3.680820 0.000000 8 H 4.217627 1.805053 0.000000 9 H 3.101542 2.668163 3.949043 0.000000 10 H 2.497092 3.949190 5.196847 1.805055 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 -0.719440 0.543243 -0.152308 2 6 0 -1.538402 -0.477791 0.102276 3 6 0 0.719440 0.543201 0.152392 4 6 0 1.538380 -0.477834 -0.102247 5 1 0 -1.085281 1.469949 -0.603595 6 1 0 1.085401 1.470060 0.603284 7 1 0 -1.213292 -1.404325 0.554739 8 1 0 -2.595749 -0.458170 -0.117437 9 1 0 1.213248 -1.404335 -0.554764 10 1 0 2.595803 -0.458092 0.117091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5142868 5.5945091 4.6173303 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 70.6105697125 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\wl5015\Desktop\transition state\exercise1\exercise-1-lwy-butadiene.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) = 0.464522561813E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-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=6.75D-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 -- -1.03431 -0.94201 -0.80281 -0.68314 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21447 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 4.112706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.331141 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858772 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846220 0.000000 0.000000 0.000000 8 H 0.000000 0.851165 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112706 2 C -0.331141 3 C -0.112699 4 C -0.331144 5 H 0.141231 6 H 0.141228 7 H 0.153780 8 H 0.148835 9 H 0.153778 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028525 2 C -0.028525 3 C 0.028528 4 C -0.028528 APT charges: 1 1 C -0.085365 2 C -0.427460 3 C -0.085367 4 C -0.427461 5 H 0.149130 6 H 0.149131 7 H 0.168160 8 H 0.195528 9 H 0.168153 10 H 0.195533 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063765 2 C -0.063772 3 C 0.063765 4 C -0.063775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1426 Z= -0.0007 Tot= 0.1426 N-N= 7.061056971248D+01 E-N=-1.143415680106D+02 KE=-1.311231617350D+01 Exact polarizability: 50.201 0.001 36.602 -3.205 0.000 11.230 Approx polarizability: 30.367 0.000 29.167 -1.596 0.000 7.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8833 -1.0674 -0.1750 0.3764 0.5563 2.4368 Low frequencies --- 77.8570 281.9656 431.2977 Diagonal vibrational polarizability: 1.8279840 2.9975156 5.6196658 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 -- 77.8569 281.9656 431.2977 Red. masses -- 1.6803 2.2349 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7318 7.4284 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 6 0.07 -0.06 -0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 3 6 0.02 0.06 -0.11 -0.02 0.08 0.08 0.05 0.07 0.07 4 6 -0.07 -0.06 0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 5 1 -0.15 0.17 0.44 -0.03 -0.04 -0.24 0.12 -0.16 -0.20 6 1 0.15 0.17 -0.44 0.03 -0.04 0.24 0.12 0.16 -0.20 7 1 0.17 -0.18 -0.39 0.38 0.11 0.22 -0.27 0.07 0.29 8 1 0.04 -0.05 0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 9 1 -0.17 -0.18 0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 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 -- 601.7067 675.1860 915.3862 Red. masses -- 1.7108 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8415 0.5702 5.0028 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 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 3 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 4 6 0.05 -0.03 -0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 5 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 7 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 8 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 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 -- 935.3103 972.9314 1038.6628 Red. masses -- 1.1660 1.3855 1.5464 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9705 4.7912 38.6877 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 6 -0.01 0.00 -0.03 0.01 0.02 0.02 0.10 -0.03 0.04 3 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 -0.07 -0.08 0.00 4 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 0.10 0.03 0.04 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 -0.19 -0.08 -0.20 6 1 0.20 0.19 -0.54 0.05 0.26 -0.60 -0.19 0.08 -0.20 7 1 0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 -0.20 -0.09 8 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 0.12 0.42 -0.20 9 1 0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 0.20 -0.09 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 -- 1045.1851 1046.8783 1136.8616 Red. masses -- 1.3421 1.3379 1.6111 Frc consts -- 0.8638 0.8639 1.2268 IR Inten -- 18.1170 134.8544 0.0670 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 6 -0.02 0.04 0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 3 6 0.00 -0.01 0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 4 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 5 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 6 1 -0.02 0.00 0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 7 1 0.09 -0.19 -0.46 0.13 -0.18 -0.46 0.27 0.12 0.00 8 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 0.04 -0.04 -0.01 9 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 -0.27 0.12 0.00 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 -- 1259.3330 1285.9417 1328.6343 Red. masses -- 1.1427 1.3864 1.0873 Frc consts -- 1.0677 1.3507 1.1309 IR Inten -- 0.3135 0.2120 10.9252 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 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 3 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 4 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 5 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 6 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 7 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 8 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 -0.03 -0.46 0.18 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 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 -- 1350.5064 1778.4284 1789.4651 Red. masses -- 1.2725 8.4041 9.0929 Frc consts -- 1.3674 15.6608 17.1553 IR Inten -- 24.4789 2.3372 0.9395 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 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 3 6 0.08 0.00 0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 4 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 6 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 7 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 8 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 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 -- 2721.5580 2723.5894 2746.5845 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7146 4.7346 4.8127 IR Inten -- 34.4516 0.0571 73.4916 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 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 3 6 0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 4 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 0.03 0.02 0.01 5 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 6 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 7 1 0.11 -0.38 0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 8 1 0.39 0.02 0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 9 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 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 -- 2752.6516 2784.5751 2790.6088 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8452 4.8197 4.8381 IR Inten -- 128.3924 141.0027 74.6759 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 6 -0.03 0.02 -0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 3 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 5 1 0.20 -0.53 0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 6 1 -0.20 -0.53 -0.26 0.01 0.04 0.02 0.00 0.02 0.01 7 1 0.05 -0.20 0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 8 1 0.24 0.01 0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 9 1 -0.05 -0.20 -0.09 0.15 0.42 0.21 0.15 0.43 0.21 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88571 322.59152 390.86249 X 0.99998 0.00001 0.00661 Y -0.00001 1.00000 -0.00001 Z -0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03252 0.26849 0.22160 Rotational constants (GHZ): 21.51429 5.59451 4.61733 Zero-point vibrational energy 206183.0 (Joules/Mol) 49.27892 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.02 405.69 620.54 865.72 971.44 (Kelvin) 1317.03 1345.70 1399.83 1494.40 1503.79 1506.22 1635.69 1811.90 1850.18 1911.61 1943.08 2558.76 2574.64 3915.71 3918.63 3951.72 3960.45 4006.38 4015.06 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= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.622 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 7.865 Vibration 1 0.599 1.964 3.944 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 0.250042D-23 -23.601988 -54.345585 Total V=0 0.330877D+13 12.519667 28.827598 Vib (Bot) 0.434882D-35 -35.361629 -81.423159 Vib (Bot) 1 0.264602D+01 0.422593 0.973057 Vib (Bot) 2 0.681154D+00 -0.166755 -0.383967 Vib (Bot) 3 0.403578D+00 -0.394073 -0.907386 Vib (Bot) 4 0.247725D+00 -0.606031 -1.395437 Vib (V=0) 0.575474D+01 0.760026 1.750025 Vib (V=0) 1 0.319285D+01 0.504178 1.160913 Vib (V=0) 2 0.134497D+01 0.128712 0.296370 Vib (V=0) 3 0.114255D+01 0.057877 0.133266 Vib (V=0) 4 0.105800D+01 0.024487 0.056383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368153D+05 4.566029 10.513670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017950 -0.000001549 -0.000000997 2 6 0.000020755 0.000006277 0.000004036 3 6 -0.000010617 -0.000003396 0.000019727 4 6 0.000011023 -0.000005963 0.000022809 5 1 -0.000010907 -0.000001231 -0.000002631 6 1 -0.000001408 0.000002547 -0.000014580 7 1 -0.000008343 -0.000005606 -0.000002381 8 1 -0.000010965 0.000002931 -0.000002418 9 1 -0.000001997 0.000007026 -0.000012617 10 1 -0.000005491 -0.000001036 -0.000010948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022809 RMS 0.000009927 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015096 RMS 0.000006599 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 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04742 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10951 0.11244 0.13355 0.14013 Eigenvalues --- 0.26893 0.26926 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42687 0.77719 0.78883 Angle between quadratic step and forces= 51.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024743 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R2 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R3 2.06688 0.00001 0.00000 0.00004 0.00004 2.06692 R4 2.04308 0.00000 0.00000 -0.00002 -0.00002 2.04305 R5 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R6 2.51981 0.00000 0.00000 0.00001 0.00001 2.51982 R7 2.06690 0.00001 0.00000 0.00003 0.00003 2.06692 R8 2.04308 0.00000 0.00000 -0.00002 -0.00002 2.04305 R9 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 A1 2.16673 0.00001 0.00000 0.00007 0.00007 2.16680 A2 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A3 1.99625 -0.00001 0.00000 -0.00007 -0.00007 1.99617 A4 2.15487 0.00000 0.00000 -0.00005 -0.00005 2.15483 A5 2.15135 -0.00001 0.00000 -0.00009 -0.00009 2.15126 A6 1.97694 0.00001 0.00000 0.00014 0.00014 1.97708 A7 2.16675 0.00000 0.00000 0.00005 0.00005 2.16680 A8 1.99623 0.00000 0.00000 -0.00005 -0.00005 1.99617 A9 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A10 2.15487 0.00000 0.00000 -0.00004 -0.00004 2.15483 A11 2.15135 -0.00001 0.00000 -0.00009 -0.00009 2.15126 A12 1.97694 0.00001 0.00000 0.00014 0.00014 1.97708 D1 -0.00478 0.00000 0.00000 -0.00006 -0.00006 -0.00484 D2 3.12916 -0.00001 0.00000 -0.00023 -0.00023 3.12893 D3 -3.13217 0.00001 0.00000 0.00014 0.00014 -3.13203 D4 0.00177 0.00000 0.00000 -0.00003 -0.00003 0.00174 D5 0.77840 0.00000 0.00000 -0.00042 -0.00042 0.77798 D6 -2.37700 0.00001 0.00000 -0.00010 -0.00010 -2.37710 D7 -2.37649 -0.00001 0.00000 -0.00061 -0.00061 -2.37710 D8 0.75130 0.00000 0.00000 -0.00028 -0.00028 0.75101 D9 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D10 3.12869 0.00001 0.00000 0.00024 0.00024 3.12893 D11 -3.13164 -0.00002 0.00000 -0.00040 -0.00040 -3.13203 D12 0.00184 0.00000 0.00000 -0.00010 -0.00010 0.00174 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.201490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0801 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0812 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1443 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4747 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.3765 -DE/DX = 0.0 ! ! A4 A(1,2,7) 123.4652 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.2633 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.2702 -DE/DX = 0.0 ! ! A7 A(1,3,4) 124.1457 -DE/DX = 0.0 ! ! A8 A(1,3,6) 114.3754 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.4741 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.465 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.2633 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.2703 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -0.2741 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 179.2876 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) -179.4602 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.1016 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 44.5992 -DE/DX = 0.0 ! ! D6 D(2,1,3,6) -136.1918 -DE/DX = 0.0 ! ! D7 D(5,1,3,4) -136.1629 -DE/DX = 0.0 ! ! D8 D(5,1,3,6) 43.0461 -DE/DX = 0.0 ! ! D9 D(1,3,4,9) -0.2744 -DE/DX = 0.0 ! ! D10 D(1,3,4,10) 179.2607 -DE/DX = 0.0 ! ! D11 D(6,3,4,9) -179.4296 -DE/DX = 0.0 ! ! D12 D(6,3,4,10) 0.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|WL5015|05-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.2025840186,0.5032855227,0.1221668958|C,-1.180 0541543,1.3220969897,-0.1268323312|C,-2.1715239292,-0.9493228387,-0.10 62660811|C,-1.1544375807,-1.7396321051,0.2386476553|H,-3.1538613308,0. 8790857114,0.50963281|H,-3.0716050757,-1.3510723169,-0.5803434315|H,-0 .2293600989,0.986906002,-0.5176168382|H,-1.2222453238,2.3890416833,0.0 359270549|H,-0.2543233023,-1.3785737734,0.7164727733|H,-1.1515789656,- 2.8071820651,0.0744192327||Version=EM64W-G09RevD.01|State=1-A|HF=0.046 4523|RMSD=6.865e-010|RMSF=9.927e-006|ZeroPoint=0.078531|Thermal=0.0834 48|Dipole=-0.0560586,-0.0008217,-0.0023705|DipoleDeriv=-0.190435,-0.00 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THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 17:17:56 2018.