Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9484. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_ optimisedfragment.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 -2.75236 1.45532 0.49681 H -2.95926 0.95928 1.42204 C -2.05406 2.67035 0.49681 H -1.84716 3.16639 1.42204 C -1.62582 3.23795 -0.71081 C -3.1806 0.88772 -0.71081 H -1.09293 4.1658 -0.70659 H -1.83173 2.74347 -1.63709 H -2.97469 1.3822 -1.63709 H -3.71349 -0.04013 -0.70659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.4014 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,7) 120.0 estimate D2E/DX2 ! ! A8 A(3,5,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,6,9) 120.0 estimate D2E/DX2 ! ! A11 A(1,6,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,6,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -8.38 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 171.62 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 171.62 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -8.38 estimate D2E/DX2 ! ! D5 D(2,1,6,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,7) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,5,8) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,5,7) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752357 1.455318 0.496813 2 1 0 -2.959256 0.959283 1.422039 3 6 0 -2.054062 2.670351 0.496813 4 1 0 -1.847163 3.166386 1.422039 5 6 0 -1.625816 3.237948 -0.710813 6 6 0 -3.180602 0.887722 -0.710813 7 1 0 -1.092925 4.165800 -0.706586 8 1 0 -1.831732 2.743468 -1.637090 9 1 0 -2.974686 1.382201 -1.637090 10 1 0 -3.713493 -0.040130 -0.706586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.145501 2.471448 1.070000 0.000000 5 C 2.430067 3.394029 1.401400 2.145501 0.000000 6 C 1.401400 2.145501 2.430067 3.394029 2.817964 7 H 3.398322 4.277380 2.146700 2.469564 1.070000 8 H 2.657146 3.716570 2.146700 3.088263 1.070000 9 H 2.146700 3.088263 2.657146 3.716570 2.474112 10 H 2.146700 2.469564 3.398322 4.277380 3.886413 6 7 8 9 10 6 C 0.000000 7 H 3.886413 0.000000 8 H 2.474112 1.853294 0.000000 9 H 1.070000 3.486442 1.777467 0.000000 10 H 1.070000 4.955524 3.486442 1.853294 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087186 -0.695255 0.643856 2 1 0 0.220781 -1.215841 1.569081 3 6 0 -0.087186 0.695255 0.643856 4 1 0 -0.220781 1.215841 1.569081 5 6 0 -0.087186 1.406282 -0.563771 6 6 0 0.087186 -1.406282 -0.563771 7 1 0 -0.220628 2.467920 -0.559544 8 1 0 0.046257 0.887529 -1.490048 9 1 0 -0.046257 -0.887529 -1.490048 10 1 0 0.220628 -2.467920 -0.559544 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2266918 6.6085307 4.8591780 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.2420589577 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.19D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.624780214003E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04400 -0.91312 -0.82192 -0.67309 -0.62994 Alpha occ. eigenvalues -- -0.55037 -0.50914 -0.46208 -0.45718 -0.43258 Alpha occ. eigenvalues -- -0.33425 Alpha virt. eigenvalues -- -0.00392 0.06753 0.17499 0.18147 0.20450 Alpha virt. eigenvalues -- 0.21256 0.22209 0.22442 0.23521 0.23603 Alpha virt. eigenvalues -- 0.24835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859906 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127442 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859906 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307963 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.307963 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.855347 0.000000 0.000000 0.000000 8 H 0.000000 0.849341 0.000000 0.000000 9 H 0.000000 0.000000 0.849341 0.000000 10 H 0.000000 0.000000 0.000000 0.855347 Mulliken charges: 1 1 C -0.127442 2 H 0.140094 3 C -0.127442 4 H 0.140094 5 C -0.307963 6 C -0.307963 7 H 0.144653 8 H 0.150659 9 H 0.150659 10 H 0.144653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012652 3 C 0.012652 5 C -0.012652 6 C -0.012652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0533 Tot= 0.0533 N-N= 7.124205895774D+01 E-N=-1.155889842574D+02 KE=-1.311479906570D+01 Symmetry A KE=-7.353896889005D+00 Symmetry B KE=-5.760902176698D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.039646710 -0.059020718 -0.062203322 2 1 -0.002010457 -0.004140168 0.008516623 3 6 0.039646711 0.059020718 -0.062203322 4 1 0.002010457 0.004140168 0.008516623 5 6 -0.015768882 -0.018706312 0.064604808 6 6 0.015768881 0.018706313 0.064604809 7 1 0.001146402 0.001382379 -0.004666610 8 1 0.002807008 0.003355572 -0.006251500 9 1 -0.002807008 -0.003355572 -0.006251500 10 1 -0.001146402 -0.001382379 -0.004666610 ------------------------------------------------------------------- Cartesian Forces: Max 0.064604809 RMS 0.030412567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057520241 RMS 0.018705053 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 --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.45389 RFO step: Lambda=-2.79712768D-02 EMin= 2.07023646D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15411399 RMS(Int)= 0.00586573 Iteration 2 RMS(Cart)= 0.00807054 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00967 0.00000 0.02416 0.02416 2.04617 R2 2.64826 0.05752 0.00000 0.11937 0.11937 2.76763 R3 2.64826 -0.05553 0.00000 -0.11524 -0.11524 2.53302 R4 2.02201 0.00967 0.00000 0.02416 0.02416 2.04617 R5 2.64826 -0.05553 0.00000 -0.11524 -0.11524 2.53302 R6 2.02201 0.00175 0.00000 0.00438 0.00438 2.02638 R7 2.02201 0.00332 0.00000 0.00830 0.00830 2.03030 R8 2.02201 0.00332 0.00000 0.00830 0.00830 2.03030 R9 2.02201 0.00175 0.00000 0.00438 0.00438 2.02638 A1 2.09241 -0.01200 0.00000 -0.04872 -0.04874 2.04368 A2 2.09241 -0.01147 0.00000 -0.04589 -0.04591 2.04651 A3 2.09836 0.02346 0.00000 0.09462 0.09460 2.19296 A4 2.09241 -0.01200 0.00000 -0.04872 -0.04874 2.04368 A5 2.09836 0.02346 0.00000 0.09462 0.09460 2.19296 A6 2.09241 -0.01147 0.00000 -0.04589 -0.04591 2.04651 A7 2.09440 0.00169 0.00000 0.00898 0.00897 2.10337 A8 2.09440 0.00609 0.00000 0.03242 0.03242 2.12682 A9 2.09440 -0.00778 0.00000 -0.04140 -0.04140 2.05299 A10 2.09440 0.00609 0.00000 0.03242 0.03242 2.12682 A11 2.09440 0.00169 0.00000 0.00898 0.00897 2.10337 A12 2.09440 -0.00778 0.00000 -0.04140 -0.04140 2.05299 D1 -0.14626 0.00012 0.00000 0.00241 0.00240 -0.14386 D2 2.99533 -0.00037 0.00000 -0.00761 -0.00761 2.98772 D3 2.99533 -0.00037 0.00000 -0.00761 -0.00761 2.98772 D4 -0.14626 -0.00086 0.00000 -0.01763 -0.01762 -0.16388 D5 -3.14159 -0.00051 0.00000 -0.01046 -0.01046 3.13113 D6 0.00000 -0.00028 0.00000 -0.00567 -0.00567 -0.00567 D7 0.00000 -0.00002 0.00000 -0.00044 -0.00044 -0.00044 D8 3.14159 0.00021 0.00000 0.00435 0.00435 -3.13724 D9 3.14159 0.00021 0.00000 0.00435 0.00435 -3.13724 D10 0.00000 -0.00002 0.00000 -0.00044 -0.00044 -0.00044 D11 0.00000 -0.00028 0.00000 -0.00567 -0.00567 -0.00567 D12 -3.14159 -0.00051 0.00000 -0.01046 -0.01046 3.13113 Item Value Threshold Converged? Maximum Force 0.057520 0.000450 NO RMS Force 0.018705 0.000300 NO Maximum Displacement 0.353436 0.001800 NO RMS Displacement 0.149775 0.001200 NO Predicted change in Energy=-1.504131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770844 1.429523 0.410602 2 1 0 -2.958515 0.968238 1.372072 3 6 0 -2.035574 2.696147 0.410602 4 1 0 -1.847904 3.157432 1.372072 5 6 0 -1.566284 3.326995 -0.674991 6 6 0 -3.240134 0.798675 -0.674991 7 1 0 -1.033427 4.252586 -0.579049 8 1 0 -1.702048 2.930499 -1.664271 9 1 0 -3.104370 1.195171 -1.664271 10 1 0 -3.772991 -0.126916 -0.579049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 C 1.464568 2.182181 0.000000 4 H 2.182181 2.454797 1.082787 0.000000 5 C 2.495973 3.419431 1.340416 2.073289 0.000000 6 C 1.340416 2.073289 2.495973 3.419431 3.032190 7 H 3.459438 4.277824 2.099097 2.381093 1.072315 8 H 2.774951 3.827343 2.114535 3.048303 1.074390 9 H 2.114535 3.048303 2.774951 3.827343 2.808746 10 H 2.099097 2.381093 3.459438 4.277824 4.099788 6 7 8 9 10 6 C 0.000000 7 H 4.099788 0.000000 8 H 2.808746 1.836484 0.000000 9 H 1.074390 3.848935 2.231114 0.000000 10 H 1.072315 5.165776 3.848935 1.836484 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083032 -0.727561 0.574441 2 1 0 0.207781 -1.209684 1.535911 3 6 0 -0.083032 0.727561 0.574441 4 1 0 -0.207781 1.209684 1.535911 5 6 0 -0.083032 1.513820 -0.511152 6 6 0 0.083032 -1.513820 -0.511152 7 1 0 -0.207951 2.574503 -0.415210 8 1 0 0.044693 1.114662 -1.500432 9 1 0 -0.044693 -1.114662 -1.500432 10 1 0 0.207951 -2.574503 -0.415210 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1285765 5.8071621 4.5633391 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7871052105 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003687 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=7.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.485769467723E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001989544 -0.001387599 -0.005899306 2 1 0.002047792 0.001705154 0.008705500 3 6 0.001989544 0.001387599 -0.005899306 4 1 -0.002047792 -0.001705154 0.008705500 5 6 -0.005262069 -0.008223124 0.006676795 6 6 0.005262069 0.008223124 0.006676795 7 1 0.002551035 0.003693323 -0.004878893 8 1 0.001930398 0.002691685 -0.004604097 9 1 -0.001930398 -0.002691685 -0.004604097 10 1 -0.002551035 -0.003693323 -0.004878893 ------------------------------------------------------------------- Cartesian Forces: Max 0.008705500 RMS 0.004758027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007288941 RMS 0.003729548 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= -1.39D-02 DEPred=-1.50D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2413D-01 Trust test= 9.24D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02070 0.02074 0.14460 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.22000 0.23827 Eigenvalues --- 0.35707 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.45375 0.45389 0.51331 RFO step: Lambda=-2.33115461D-03 EMin= 2.07010412D-02 Quartic linear search produced a step of 0.00755. Iteration 1 RMS(Cart)= 0.02486178 RMS(Int)= 0.00046287 Iteration 2 RMS(Cart)= 0.00047624 RMS(Int)= 0.00003395 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003395 ClnCor: largest displacement from symmetrization is 1.97D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00665 0.00018 0.01963 0.01981 2.06599 R2 2.76763 -0.00229 0.00090 0.00368 0.00458 2.77221 R3 2.53302 0.00113 -0.00087 -0.00592 -0.00679 2.52623 R4 2.04617 0.00665 0.00018 0.01963 0.01981 2.06599 R5 2.53302 0.00113 -0.00087 -0.00592 -0.00679 2.52623 R6 2.02638 0.00402 0.00003 0.01112 0.01115 2.03754 R7 2.03030 0.00300 0.00006 0.00867 0.00874 2.03904 R8 2.03030 0.00300 0.00006 0.00867 0.00874 2.03904 R9 2.02638 0.00402 0.00003 0.01112 0.01115 2.03754 A1 2.04368 -0.00542 -0.00037 -0.03873 -0.03910 2.00458 A2 2.04651 0.00729 -0.00035 0.04034 0.03999 2.08649 A3 2.19296 -0.00186 0.00071 -0.00157 -0.00086 2.19210 A4 2.04368 -0.00542 -0.00037 -0.03873 -0.03910 2.00458 A5 2.19296 -0.00186 0.00071 -0.00157 -0.00086 2.19210 A6 2.04651 0.00729 -0.00035 0.04034 0.03999 2.08649 A7 2.10337 0.00387 0.00007 0.02463 0.02470 2.12807 A8 2.12682 0.00295 0.00024 0.02065 0.02089 2.14771 A9 2.05299 -0.00682 -0.00031 -0.04526 -0.04558 2.00741 A10 2.12682 0.00295 0.00024 0.02065 0.02089 2.14771 A11 2.10337 0.00387 0.00007 0.02463 0.02470 2.12807 A12 2.05299 -0.00682 -0.00031 -0.04526 -0.04558 2.00741 D1 -0.14386 -0.00026 0.00002 -0.01008 -0.00997 -0.15383 D2 2.98772 -0.00010 -0.00006 -0.00500 -0.00506 2.98266 D3 2.98772 -0.00010 -0.00006 -0.00500 -0.00506 2.98266 D4 -0.16388 0.00005 -0.00013 0.00008 -0.00015 -0.16403 D5 3.13113 0.00011 -0.00008 0.00484 0.00481 3.13594 D6 -0.00567 -0.00001 -0.00004 -0.00027 -0.00026 -0.00594 D7 -0.00044 0.00002 0.00000 0.00016 0.00011 -0.00033 D8 -3.13724 -0.00010 0.00003 -0.00495 -0.00497 3.14098 D9 -3.13724 -0.00010 0.00003 -0.00495 -0.00497 3.14098 D10 -0.00044 0.00002 0.00000 0.00016 0.00011 -0.00033 D11 -0.00567 -0.00001 -0.00004 -0.00027 -0.00026 -0.00594 D12 3.13113 0.00011 -0.00008 0.00484 0.00481 3.13594 Item Value Threshold Converged? Maximum Force 0.007289 0.000450 NO RMS Force 0.003730 0.000300 NO Maximum Displacement 0.054135 0.001800 NO RMS Displacement 0.024956 0.001200 NO Predicted change in Energy=-1.181600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772461 1.429061 0.411635 2 1 0 -2.937924 0.993652 1.400719 3 6 0 -2.033957 2.696609 0.411635 4 1 0 -1.868494 3.132017 1.400719 5 6 0 -1.565276 3.324145 -0.671709 6 6 0 -3.241142 0.801525 -0.671709 7 1 0 -1.028965 4.256991 -0.602991 8 1 0 -1.691612 2.943167 -1.673291 9 1 0 -3.114806 1.182502 -1.673291 10 1 0 -3.777453 -0.131321 -0.602991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093273 0.000000 3 C 1.466992 2.166911 0.000000 4 H 2.166911 2.390875 1.093273 0.000000 5 C 2.494448 3.407391 1.336824 2.103286 0.000000 6 C 1.336824 2.103286 2.494448 3.407391 3.028554 7 H 3.473677 4.278826 2.115246 2.446472 1.078218 8 H 2.794220 3.847523 2.127182 3.084880 1.079013 9 H 2.127182 3.084880 2.794220 3.847523 2.826808 10 H 2.115246 2.446472 3.473677 4.278826 4.103498 6 7 8 9 10 6 C 0.000000 7 H 4.103498 0.000000 8 H 2.826808 1.819553 0.000000 9 H 1.079013 3.866362 2.263939 0.000000 10 H 1.078218 5.177979 3.866362 1.819553 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083396 -0.728740 0.574035 2 1 0 0.211370 -1.176603 1.563119 3 6 0 -0.083396 0.728740 0.574035 4 1 0 -0.211370 1.176603 1.563119 5 6 0 -0.083396 1.511979 -0.509308 6 6 0 0.083396 -1.511979 -0.509308 7 1 0 -0.211905 2.580303 -0.440590 8 1 0 0.043355 1.131139 -1.510890 9 1 0 -0.043355 -1.131139 -1.510890 10 1 0 0.211905 -2.580303 -0.440590 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9328196 5.8143583 4.5588362 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6985737209 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000523 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470644586329E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000430383 -0.000800623 -0.000741576 2 1 0.000670919 0.000683657 0.001470474 3 6 0.000430383 0.000800623 -0.000741576 4 1 -0.000670919 -0.000683657 0.001470474 5 6 -0.002052343 -0.002787552 0.002727301 6 6 0.002052343 0.002787552 0.002727301 7 1 0.000868811 0.000893181 -0.002151304 8 1 0.000925220 0.001216785 -0.001304895 9 1 -0.000925220 -0.001216785 -0.001304895 10 1 -0.000868811 -0.000893181 -0.002151304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787552 RMS 0.001507686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002808464 RMS 0.001143683 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 1 2 3 DE= -1.51D-03 DEPred=-1.18D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5561D-01 Trust test= 1.28D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02063 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.02072 0.02080 0.10306 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16517 0.22000 0.23549 Eigenvalues --- 0.36037 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37330 0.45368 0.45389 0.51028 RFO step: Lambda=-6.94914776D-05 EMin= 2.06308311D-02 Quartic linear search produced a step of 0.43068. Iteration 1 RMS(Cart)= 0.01369270 RMS(Int)= 0.00012656 Iteration 2 RMS(Cart)= 0.00012949 RMS(Int)= 0.00001187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001187 ClnCor: largest displacement from symmetrization is 8.98D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06599 0.00096 0.00853 -0.00345 0.00509 2.07107 R2 2.77221 -0.00074 0.00197 0.00021 0.00219 2.77440 R3 2.52623 0.00018 -0.00292 -0.00091 -0.00383 2.52240 R4 2.06599 0.00096 0.00853 -0.00345 0.00509 2.07107 R5 2.52623 0.00018 -0.00292 -0.00091 -0.00383 2.52240 R6 2.03754 0.00107 0.00480 -0.00025 0.00455 2.04209 R7 2.03904 0.00067 0.00376 -0.00064 0.00312 2.04216 R8 2.03904 0.00067 0.00376 -0.00064 0.00312 2.04216 R9 2.03754 0.00107 0.00480 -0.00025 0.00455 2.04209 A1 2.00458 -0.00093 -0.01684 0.00432 -0.01252 1.99206 A2 2.08649 0.00210 0.01722 -0.00063 0.01659 2.10308 A3 2.19210 -0.00116 -0.00037 -0.00371 -0.00408 2.18802 A4 2.00458 -0.00093 -0.01684 0.00432 -0.01252 1.99206 A5 2.19210 -0.00116 -0.00037 -0.00371 -0.00408 2.18802 A6 2.08649 0.00210 0.01722 -0.00063 0.01659 2.10308 A7 2.12807 0.00176 0.01064 0.00600 0.01661 2.14468 A8 2.14771 0.00105 0.00900 0.00209 0.01106 2.15877 A9 2.00741 -0.00281 -0.01963 -0.00808 -0.02773 1.97968 A10 2.14771 0.00105 0.00900 0.00209 0.01106 2.15877 A11 2.12807 0.00176 0.01064 0.00600 0.01661 2.14468 A12 2.00741 -0.00281 -0.01963 -0.00808 -0.02773 1.97968 D1 -0.15383 -0.00010 -0.00429 -0.00202 -0.00629 -0.16011 D2 2.98266 -0.00012 -0.00218 -0.00646 -0.00864 2.97402 D3 2.98266 -0.00012 -0.00218 -0.00646 -0.00864 2.97402 D4 -0.16403 -0.00015 -0.00007 -0.01090 -0.01099 -0.17502 D5 3.13594 -0.00009 0.00207 -0.00827 -0.00619 3.12975 D6 -0.00594 0.00009 -0.00011 0.00613 0.00603 0.00009 D7 -0.00033 -0.00005 0.00005 -0.00365 -0.00361 -0.00394 D8 3.14098 0.00012 -0.00214 0.01075 0.00860 -3.13360 D9 3.14098 0.00012 -0.00214 0.01075 0.00860 -3.13360 D10 -0.00033 -0.00005 0.00005 -0.00365 -0.00361 -0.00394 D11 -0.00594 0.00009 -0.00011 0.00613 0.00603 0.00009 D12 3.13594 -0.00009 0.00207 -0.00827 -0.00619 3.12975 Item Value Threshold Converged? Maximum Force 0.002808 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.034854 0.001800 NO RMS Displacement 0.013698 0.001200 NO Predicted change in Energy=-1.831716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769576 1.426721 0.415653 2 1 0 -2.923935 0.998452 1.412597 3 6 0 -2.036842 2.698948 0.415653 4 1 0 -1.882483 3.127218 1.412597 5 6 0 -1.568836 3.320915 -0.668693 6 6 0 -3.237582 0.804754 -0.668693 7 1 0 -1.027314 4.254871 -0.621435 8 1 0 -1.682156 2.940346 -1.673760 9 1 0 -3.124262 1.185324 -1.673760 10 1 0 -3.779105 -0.129202 -0.621435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095965 0.000000 3 C 1.468149 2.161601 0.000000 4 H 2.161601 2.369866 1.095965 0.000000 5 C 2.491095 3.400279 1.334795 2.113684 0.000000 6 C 1.334795 2.113684 2.491095 3.400279 3.019235 7 H 3.479865 4.282374 2.124993 2.477944 1.080627 8 H 2.799855 3.852087 2.133008 3.098493 1.080664 9 H 2.133008 3.098493 2.799855 3.852087 2.826705 10 H 2.124993 2.477944 3.479865 4.282374 4.097661 6 7 8 9 10 6 C 0.000000 7 H 4.097661 0.000000 8 H 2.826705 1.806705 0.000000 9 H 1.080664 3.863510 2.271514 0.000000 10 H 1.080627 5.176143 3.863510 1.806705 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089721 -0.728571 0.575709 2 1 0 0.223880 -1.163591 1.572653 3 6 0 -0.089721 0.728571 0.575709 4 1 0 -0.223880 1.163591 1.572653 5 6 0 -0.089721 1.506949 -0.508637 6 6 0 0.089721 -1.506949 -0.508637 7 1 0 -0.218564 2.578826 -0.461379 8 1 0 0.048551 1.134719 -1.513705 9 1 0 -0.048551 -1.134719 -1.513705 10 1 0 0.218564 -2.578826 -0.461379 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7963771 5.8385715 4.5683359 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6887272031 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002218 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=8.12D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468739622090E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000064118 0.000000934 0.001116333 2 1 0.000180063 -0.000059056 -0.000655903 3 6 -0.000064118 -0.000000934 0.001116333 4 1 -0.000180063 0.000059056 -0.000655903 5 6 0.000661431 -0.000277072 0.000046987 6 6 -0.000661431 0.000277072 0.000046987 7 1 -0.000230239 0.000017364 -0.000378795 8 1 -0.000037454 0.000331480 -0.000128622 9 1 0.000037454 -0.000331480 -0.000128622 10 1 0.000230239 -0.000017364 -0.000378795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116333 RMS 0.000412918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598926 RMS 0.000301586 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 1 2 3 4 DE= -1.90D-04 DEPred=-1.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 8.4853D-01 1.9001D-01 Trust test= 1.04D+00 RLast= 6.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01991 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02073 0.02167 0.09490 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.17056 0.22000 0.23053 Eigenvalues --- 0.36732 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37636 0.45389 0.45630 0.50603 RFO step: Lambda=-3.11117649D-05 EMin= 1.99140629D-02 Quartic linear search produced a step of 0.03414. Iteration 1 RMS(Cart)= 0.00455009 RMS(Int)= 0.00003122 Iteration 2 RMS(Cart)= 0.00003743 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001804 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07107 -0.00060 0.00017 -0.00128 -0.00111 2.06997 R2 2.77440 0.00019 0.00007 0.00078 0.00085 2.77525 R3 2.52240 0.00055 -0.00013 0.00081 0.00068 2.52308 R4 2.07107 -0.00060 0.00017 -0.00128 -0.00111 2.06997 R5 2.52240 0.00055 -0.00013 0.00081 0.00068 2.52308 R6 2.04209 -0.00012 0.00016 -0.00008 0.00007 2.04216 R7 2.04216 0.00001 0.00011 0.00020 0.00031 2.04247 R8 2.04216 0.00001 0.00011 0.00020 0.00031 2.04247 R9 2.04209 -0.00012 0.00016 -0.00008 0.00007 2.04216 A1 1.99206 0.00041 -0.00043 0.00152 0.00109 1.99316 A2 2.10308 -0.00005 0.00057 0.00007 0.00064 2.10372 A3 2.18802 -0.00036 -0.00014 -0.00157 -0.00171 2.18631 A4 1.99206 0.00041 -0.00043 0.00152 0.00109 1.99316 A5 2.18802 -0.00036 -0.00014 -0.00157 -0.00171 2.18631 A6 2.10308 -0.00005 0.00057 0.00007 0.00064 2.10372 A7 2.14468 0.00029 0.00057 0.00264 0.00316 2.14784 A8 2.15877 0.00016 0.00038 0.00165 0.00199 2.16076 A9 1.97968 -0.00044 -0.00095 -0.00412 -0.00511 1.97457 A10 2.15877 0.00016 0.00038 0.00165 0.00199 2.16076 A11 2.14468 0.00029 0.00057 0.00264 0.00316 2.14784 A12 1.97968 -0.00044 -0.00095 -0.00412 -0.00511 1.97457 D1 -0.16011 -0.00023 -0.00021 -0.01179 -0.01201 -0.17212 D2 2.97402 -0.00015 -0.00029 -0.00792 -0.00822 2.96581 D3 2.97402 -0.00015 -0.00029 -0.00792 -0.00822 2.96581 D4 -0.17502 -0.00007 -0.00038 -0.00405 -0.00443 -0.17945 D5 3.12975 0.00022 -0.00021 0.01063 0.01042 3.14017 D6 0.00009 -0.00016 0.00021 -0.00788 -0.00767 -0.00758 D7 -0.00394 0.00013 -0.00012 0.00653 0.00640 0.00246 D8 -3.13360 -0.00025 0.00029 -0.01198 -0.01169 3.13790 D9 -3.13360 -0.00025 0.00029 -0.01198 -0.01169 3.13790 D10 -0.00394 0.00013 -0.00012 0.00653 0.00640 0.00246 D11 0.00009 -0.00016 0.00021 -0.00788 -0.00767 -0.00758 D12 3.12975 0.00022 -0.00021 0.01063 0.01042 3.14017 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.009596 0.001800 NO RMS Displacement 0.004564 0.001200 NO Predicted change in Energy=-1.577814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770908 1.427230 0.418143 2 1 0 -2.921411 0.995566 1.413566 3 6 0 -2.035511 2.698440 0.418143 4 1 0 -1.885007 3.130104 1.413566 5 6 0 -1.564941 3.316798 -0.667598 6 6 0 -3.241478 0.808871 -0.667598 7 1 0 -1.030313 4.255054 -0.626513 8 1 0 -1.681900 2.938376 -1.673235 9 1 0 -3.124518 1.187293 -1.673235 10 1 0 -3.776106 -0.129385 -0.626513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095378 0.000000 3 C 1.468599 2.162283 0.000000 4 H 2.162283 2.372844 1.095378 0.000000 5 C 2.490715 3.399909 1.335154 2.113893 0.000000 6 C 1.335154 2.113893 2.490715 3.399909 3.016699 7 H 3.481030 4.285142 2.127152 2.481519 1.080666 8 H 2.800601 3.852174 2.134589 3.099412 1.080828 9 H 2.134589 3.099412 2.800601 3.852174 2.824603 10 H 2.127152 2.481519 3.481030 4.285142 4.094767 6 7 8 9 10 6 C 0.000000 7 H 4.094767 0.000000 8 H 2.824603 1.803839 0.000000 9 H 1.080828 3.859078 2.268797 0.000000 10 H 1.080666 5.173266 3.859078 1.803839 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092307 -0.728475 0.577004 2 1 0 0.233950 -1.163127 1.572428 3 6 0 -0.092307 0.728475 0.577004 4 1 0 -0.233950 1.163127 1.572428 5 6 0 -0.092307 1.505523 -0.508737 6 6 0 0.092307 -1.505523 -0.508737 7 1 0 -0.235057 2.575931 -0.467652 8 1 0 0.043786 1.133553 -1.514374 9 1 0 -0.043786 -1.133553 -1.514374 10 1 0 0.235057 -2.575931 -0.467652 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7459936 5.8451883 4.5705041 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6869136626 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001823 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=4.71D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468647641722E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000253351 -0.000151949 0.000307107 2 1 -0.000012586 -0.000016733 -0.000454901 3 6 -0.000253351 0.000151949 0.000307107 4 1 0.000012586 0.000016733 -0.000454901 5 6 -0.000443171 0.000317045 0.000017545 6 6 0.000443171 -0.000317045 0.000017545 7 1 0.000160812 -0.000284722 0.000041710 8 1 0.000225704 -0.000128366 0.000088539 9 1 -0.000225704 0.000128366 0.000088539 10 1 -0.000160812 0.000284722 0.000041710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454901 RMS 0.000240848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405067 RMS 0.000198064 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.20D-06 DEPred=-1.58D-05 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 8.4853D-01 9.8701D-02 Trust test= 5.83D-01 RLast= 3.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01445 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02072 0.04427 0.09465 0.15942 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.22000 0.22585 Eigenvalues --- 0.35818 0.36965 0.37230 0.37230 0.37230 Eigenvalues --- 0.37248 0.45389 0.46091 0.52451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.99947799D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70761 0.29239 Iteration 1 RMS(Cart)= 0.00584384 RMS(Int)= 0.00002263 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 5.35D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06997 -0.00041 0.00032 -0.00138 -0.00106 2.06891 R2 2.77525 -0.00009 -0.00025 0.00028 0.00003 2.77528 R3 2.52308 -0.00018 -0.00020 0.00030 0.00010 2.52318 R4 2.06997 -0.00041 0.00032 -0.00138 -0.00106 2.06891 R5 2.52308 -0.00018 -0.00020 0.00030 0.00010 2.52318 R6 2.04216 -0.00017 -0.00002 -0.00020 -0.00022 2.04194 R7 2.04247 -0.00006 -0.00009 0.00013 0.00004 2.04251 R8 2.04247 -0.00006 -0.00009 0.00013 0.00004 2.04251 R9 2.04216 -0.00017 -0.00002 -0.00020 -0.00022 2.04194 A1 1.99316 0.00029 -0.00032 0.00168 0.00136 1.99451 A2 2.10372 -0.00014 -0.00019 0.00004 -0.00015 2.10357 A3 2.18631 -0.00015 0.00050 -0.00172 -0.00122 2.18509 A4 1.99316 0.00029 -0.00032 0.00168 0.00136 1.99451 A5 2.18631 -0.00015 0.00050 -0.00172 -0.00122 2.18509 A6 2.10372 -0.00014 -0.00019 0.00004 -0.00015 2.10357 A7 2.14784 -0.00002 -0.00092 0.00210 0.00118 2.14902 A8 2.16076 -0.00001 -0.00058 0.00131 0.00073 2.16149 A9 1.97457 0.00003 0.00149 -0.00339 -0.00190 1.97267 A10 2.16076 -0.00001 -0.00058 0.00131 0.00073 2.16149 A11 2.14784 -0.00002 -0.00092 0.00210 0.00118 2.14902 A12 1.97457 0.00003 0.00149 -0.00339 -0.00190 1.97267 D1 -0.17212 -0.00003 0.00351 -0.00908 -0.00557 -0.17769 D2 2.96581 -0.00015 0.00240 -0.01030 -0.00790 2.95791 D3 2.96581 -0.00015 0.00240 -0.01030 -0.00790 2.95791 D4 -0.17945 -0.00026 0.00129 -0.01152 -0.01023 -0.18968 D5 3.14017 -0.00029 -0.00305 -0.00267 -0.00571 3.13446 D6 -0.00758 0.00018 0.00224 0.00110 0.00334 -0.00424 D7 0.00246 -0.00017 -0.00187 -0.00138 -0.00325 -0.00079 D8 3.13790 0.00030 0.00342 0.00238 0.00580 -3.13949 D9 3.13790 0.00030 0.00342 0.00238 0.00580 -3.13949 D10 0.00246 -0.00017 -0.00187 -0.00138 -0.00325 -0.00079 D11 -0.00758 0.00018 0.00224 0.00110 0.00334 -0.00424 D12 3.14017 -0.00029 -0.00305 -0.00267 -0.00571 3.13446 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.014015 0.001800 NO RMS Displacement 0.005843 0.001200 NO Predicted change in Energy=-8.043985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768329 1.425736 0.418934 2 1 0 -2.915319 0.991159 1.412999 3 6 0 -2.038090 2.699934 0.418934 4 1 0 -1.891099 3.134511 1.412999 5 6 0 -1.565781 3.316265 -0.667270 6 6 0 -3.240637 0.809405 -0.667270 7 1 0 -1.030409 4.254050 -0.628300 8 1 0 -1.674484 2.932942 -1.672000 9 1 0 -3.131935 1.192727 -1.672000 10 1 0 -3.776010 -0.128380 -0.628300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094819 0.000000 3 C 1.468615 2.162778 0.000000 4 H 2.162778 2.375497 1.094819 0.000000 5 C 2.489992 3.399248 1.335207 2.113382 0.000000 6 C 1.335207 2.113382 2.489992 3.399248 3.014878 7 H 3.480866 4.285586 2.127768 2.482147 1.080548 8 H 2.800031 3.850638 2.135067 3.099156 1.080850 9 H 2.135067 3.099156 2.800031 3.850638 2.823426 10 H 2.127768 2.482147 3.480866 4.285586 4.092946 6 7 8 9 10 6 C 0.000000 7 H 4.092946 0.000000 8 H 2.823426 1.802628 0.000000 9 H 1.080850 3.857126 2.269914 0.000000 10 H 1.080548 5.171462 3.857126 1.802628 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097712 -0.727777 0.577422 2 1 0 0.245375 -1.162126 1.571486 3 6 0 -0.097712 0.727777 0.577422 4 1 0 -0.245375 1.162126 1.571486 5 6 0 -0.097712 1.504269 -0.508782 6 6 0 0.097712 -1.504269 -0.508782 7 1 0 -0.243183 2.574270 -0.469812 8 1 0 0.049166 1.133892 -1.513513 9 1 0 -0.049166 -1.133892 -1.513513 10 1 0 0.243183 -2.574270 -0.469812 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7292746 5.8496627 4.5736049 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6919053778 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001947 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=9.86D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468538485512E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000066044 -0.000062788 -0.000025254 2 1 0.000092249 -0.000098331 -0.000208823 3 6 -0.000066044 0.000062788 -0.000025254 4 1 -0.000092249 0.000098331 -0.000208823 5 6 0.000122389 0.000046221 -0.000020994 6 6 -0.000122389 -0.000046221 -0.000020994 7 1 -0.000043117 -0.000106876 0.000152879 8 1 -0.000029818 -0.000100480 0.000102192 9 1 0.000029818 0.000100480 0.000102192 10 1 0.000043117 0.000106876 0.000152879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208823 RMS 0.000098781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247310 RMS 0.000122089 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 1 2 3 4 5 6 DE= -1.09D-05 DEPred=-8.04D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4102D-02 Trust test= 1.36D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00606 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02072 0.04732 0.11222 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16614 0.22000 0.23004 Eigenvalues --- 0.35169 0.37084 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.45389 0.46529 0.52926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.93566620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80471 -0.60761 -0.19710 Iteration 1 RMS(Cart)= 0.01344791 RMS(Int)= 0.00008379 Iteration 2 RMS(Cart)= 0.00013243 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000426 ClnCor: largest displacement from symmetrization is 9.29D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06891 -0.00016 -0.00107 -0.00093 -0.00200 2.06691 R2 2.77528 -0.00005 0.00019 -0.00034 -0.00015 2.77513 R3 2.52318 -0.00025 0.00021 -0.00049 -0.00028 2.52290 R4 2.06891 -0.00016 -0.00107 -0.00093 -0.00200 2.06691 R5 2.52318 -0.00025 0.00021 -0.00049 -0.00028 2.52290 R6 2.04194 -0.00011 -0.00017 -0.00038 -0.00055 2.04139 R7 2.04251 -0.00006 0.00009 -0.00012 -0.00003 2.04248 R8 2.04251 -0.00006 0.00009 -0.00012 -0.00003 2.04248 R9 2.04194 -0.00011 -0.00017 -0.00038 -0.00055 2.04139 A1 1.99451 0.00012 0.00131 0.00131 0.00261 1.99712 A2 2.10357 -0.00013 0.00001 -0.00057 -0.00057 2.10300 A3 2.18509 0.00001 -0.00132 -0.00074 -0.00205 2.18303 A4 1.99451 0.00012 0.00131 0.00131 0.00261 1.99712 A5 2.18509 0.00001 -0.00132 -0.00074 -0.00205 2.18303 A6 2.10357 -0.00013 0.00001 -0.00057 -0.00057 2.10300 A7 2.14902 -0.00012 0.00157 -0.00023 0.00133 2.15035 A8 2.16149 -0.00007 0.00098 -0.00016 0.00081 2.16230 A9 1.97267 0.00019 -0.00253 0.00039 -0.00215 1.97052 A10 2.16149 -0.00007 0.00098 -0.00016 0.00081 2.16230 A11 2.14902 -0.00012 0.00157 -0.00023 0.00133 2.15035 A12 1.97267 0.00019 -0.00253 0.00039 -0.00215 1.97052 D1 -0.17769 -0.00014 -0.00685 -0.01534 -0.02219 -0.19988 D2 2.95791 -0.00016 -0.00798 -0.01577 -0.02374 2.93416 D3 2.95791 -0.00016 -0.00798 -0.01577 -0.02374 2.93416 D4 -0.18968 -0.00018 -0.00910 -0.01620 -0.02530 -0.21498 D5 3.13446 -0.00004 -0.00254 -0.00037 -0.00292 3.13155 D6 -0.00424 0.00002 0.00117 -0.00058 0.00059 -0.00365 D7 -0.00079 -0.00002 -0.00135 0.00007 -0.00128 -0.00207 D8 -3.13949 0.00004 0.00236 -0.00014 0.00223 -3.13726 D9 -3.13949 0.00004 0.00236 -0.00014 0.00223 -3.13726 D10 -0.00079 -0.00002 -0.00135 0.00007 -0.00128 -0.00207 D11 -0.00424 0.00002 0.00117 -0.00058 0.00059 -0.00365 D12 3.13446 -0.00004 -0.00254 -0.00037 -0.00292 3.13155 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.031218 0.001800 NO RMS Displacement 0.013443 0.001200 NO Predicted change in Energy=-7.844445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764058 1.423354 0.419910 2 1 0 -2.899804 0.980607 1.410801 3 6 0 -2.042360 2.702316 0.419910 4 1 0 -1.906614 3.145063 1.410801 5 6 0 -1.563214 3.312927 -0.666350 6 6 0 -3.243204 0.812743 -0.666350 7 1 0 -1.032528 4.253177 -0.630834 8 1 0 -1.657964 2.921025 -1.669165 9 1 0 -3.148455 1.204645 -1.669165 10 1 0 -3.773891 -0.127507 -0.630834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093762 0.000000 3 C 1.468534 2.163644 0.000000 4 H 2.163644 2.381448 1.093762 0.000000 5 C 2.488468 3.397167 1.335061 2.112027 0.000000 6 C 1.335061 2.112027 2.488468 3.397167 3.012190 7 H 3.479966 4.285406 2.128143 2.481978 1.080259 8 H 2.798339 3.846242 2.135376 3.098098 1.080835 9 H 2.135376 3.098098 2.798339 3.846242 2.821964 10 H 2.128143 2.481978 3.479966 4.285406 4.089613 6 7 8 9 10 6 C 0.000000 7 H 4.089613 0.000000 8 H 2.821964 1.801092 0.000000 9 H 1.080835 3.853418 2.273219 0.000000 10 H 1.080259 5.167733 3.853418 1.801092 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110887 -0.725846 0.577766 2 1 0 0.277415 -1.157957 1.568656 3 6 0 -0.110887 0.725846 0.577766 4 1 0 -0.277415 1.157957 1.568656 5 6 0 -0.110887 1.502007 -0.508494 6 6 0 0.110887 -1.502007 -0.508494 7 1 0 -0.273834 2.569315 -0.472978 8 1 0 0.056505 1.135204 -1.511310 9 1 0 -0.056505 -1.135204 -1.511310 10 1 0 0.273834 -2.569315 -0.472978 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7155200 5.8561865 4.5801760 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7049725185 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005507 Ang= -0.63 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.60D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468405652165E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008807 0.000054477 -0.000339252 2 1 0.000176748 -0.000166676 0.000313559 3 6 0.000008807 -0.000054477 -0.000339252 4 1 -0.000176748 0.000166676 0.000313559 5 6 0.000439888 0.000072916 -0.000350410 6 6 -0.000439888 -0.000072916 -0.000350410 7 1 -0.000054788 0.000078174 0.000284371 8 1 -0.000159310 -0.000166362 0.000091733 9 1 0.000159310 0.000166362 0.000091733 10 1 0.000054788 -0.000078174 0.000284371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439888 RMS 0.000223388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363269 RMS 0.000176546 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.33D-05 DEPred=-7.84D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 8.4853D-01 1.4501D-01 Trust test= 1.69D+00 RLast= 4.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02072 0.04702 0.10452 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.19920 0.22000 0.26904 Eigenvalues --- 0.36895 0.37230 0.37230 0.37230 0.37248 Eigenvalues --- 0.45389 0.47427 0.49718 0.62419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.16492395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83593 0.33186 -0.71926 -0.44852 Iteration 1 RMS(Cart)= 0.03708574 RMS(Int)= 0.00063011 Iteration 2 RMS(Cart)= 0.00098883 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000902 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 0.00033 -0.00340 -0.00112 -0.00453 2.06238 R2 2.77513 0.00011 0.00029 0.00019 0.00047 2.77560 R3 2.52290 0.00005 0.00019 -0.00012 0.00007 2.52297 R4 2.06691 0.00033 -0.00340 -0.00112 -0.00453 2.06238 R5 2.52290 0.00005 0.00019 -0.00012 0.00007 2.52297 R6 2.04139 0.00005 -0.00068 -0.00042 -0.00110 2.04029 R7 2.04248 -0.00001 0.00016 -0.00008 0.00009 2.04257 R8 2.04248 -0.00001 0.00016 -0.00008 0.00009 2.04257 R9 2.04139 0.00005 -0.00068 -0.00042 -0.00110 2.04029 A1 1.99712 -0.00022 0.00426 0.00151 0.00577 2.00289 A2 2.10300 -0.00004 -0.00036 -0.00070 -0.00107 2.10193 A3 2.18303 0.00026 -0.00391 -0.00081 -0.00472 2.17831 A4 1.99712 -0.00022 0.00426 0.00151 0.00577 2.00289 A5 2.18303 0.00026 -0.00391 -0.00081 -0.00472 2.17831 A6 2.10300 -0.00004 -0.00036 -0.00070 -0.00107 2.10193 A7 2.15035 -0.00023 0.00390 -0.00016 0.00372 2.15407 A8 2.16230 -0.00013 0.00242 -0.00008 0.00232 2.16462 A9 1.97052 0.00036 -0.00630 0.00025 -0.00608 1.96445 A10 2.16230 -0.00013 0.00242 -0.00008 0.00232 2.16462 A11 2.15035 -0.00023 0.00390 -0.00016 0.00372 2.15407 A12 1.97052 0.00036 -0.00630 0.00025 -0.00608 1.96445 D1 -0.19988 -0.00020 -0.03044 -0.03303 -0.06346 -0.26334 D2 2.93416 -0.00018 -0.03276 -0.03422 -0.06698 2.86719 D3 2.93416 -0.00018 -0.03276 -0.03422 -0.06698 2.86719 D4 -0.21498 -0.00017 -0.03508 -0.03541 -0.07049 -0.28547 D5 3.13155 0.00005 -0.00444 -0.00133 -0.00576 3.12579 D6 -0.00365 -0.00004 0.00095 -0.00095 0.00001 -0.00364 D7 -0.00207 0.00003 -0.00200 -0.00008 -0.00208 -0.00415 D8 -3.13726 -0.00005 0.00339 0.00030 0.00369 -3.13358 D9 -3.13726 -0.00005 0.00339 0.00030 0.00369 -3.13358 D10 -0.00207 0.00003 -0.00200 -0.00008 -0.00208 -0.00415 D11 -0.00365 -0.00004 0.00095 -0.00095 0.00001 -0.00364 D12 3.13155 0.00005 -0.00444 -0.00133 -0.00576 3.12579 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.089952 0.001800 NO RMS Displacement 0.037068 0.001200 NO Predicted change in Energy=-1.962593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752646 1.416904 0.421462 2 1 0 -2.855668 0.953010 1.403944 3 6 0 -2.053772 2.708765 0.421462 4 1 0 -1.950750 3.172660 1.403944 5 6 0 -1.553992 3.304878 -0.663600 6 6 0 -3.252427 0.820792 -0.663600 7 1 0 -1.037410 4.252568 -0.636682 8 1 0 -1.610363 2.891605 -1.660761 9 1 0 -3.196055 1.234065 -1.660761 10 1 0 -3.769009 -0.126898 -0.636682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091367 0.000000 3 C 1.468785 2.165868 0.000000 4 H 2.165868 2.397023 1.091367 0.000000 5 C 2.485674 3.391221 1.335099 2.109416 0.000000 6 C 1.335099 2.109416 2.485674 3.391221 3.009213 7 H 3.478893 4.284542 2.129786 2.482850 1.079675 8 H 2.795569 3.834234 2.136748 3.096331 1.080880 9 H 2.136748 3.096331 2.795569 3.834234 2.824707 10 H 2.129786 2.482850 3.478893 4.284542 4.084619 6 7 8 9 10 6 C 0.000000 7 H 4.084619 0.000000 8 H 2.824707 1.797007 0.000000 9 H 1.080880 3.849656 2.293874 0.000000 10 H 1.079675 5.161527 3.849656 1.797007 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147217 -0.719486 0.577884 2 1 0 0.366310 -1.141161 1.560365 3 6 0 -0.147217 0.719486 0.577884 4 1 0 -0.366310 1.141161 1.560365 5 6 0 -0.147217 1.497387 -0.507178 6 6 0 0.147217 -1.497387 -0.507178 7 1 0 -0.360221 2.555500 -0.480260 8 1 0 0.075102 1.144476 -1.504339 9 1 0 -0.075102 -1.144476 -1.504339 10 1 0 0.360221 -2.555500 -0.480260 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6943848 5.8596067 4.5924670 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7202600068 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000000 0.000000 -0.015361 Ang= -1.76 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=7.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468193650352E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000298011 0.000335484 -0.001539710 2 1 0.000401140 -0.000330673 0.001452737 3 6 0.000298011 -0.000335484 -0.001539710 4 1 -0.000401140 0.000330673 0.001452737 5 6 0.000838566 -0.000062849 -0.000751119 6 6 -0.000838566 0.000062849 -0.000751119 7 1 -0.000084282 0.000425220 0.000676415 8 1 -0.000447355 -0.000411493 0.000161678 9 1 0.000447355 0.000411493 0.000161678 10 1 0.000084282 -0.000425220 0.000676415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539710 RMS 0.000695947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410487 RMS 0.000541716 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.12D-05 DEPred=-1.96D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0627D-01 Trust test= 1.08D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.02070 0.02070 0.02071 0.02071 Eigenvalues --- 0.02073 0.04669 0.09993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.20893 0.22000 0.25408 Eigenvalues --- 0.36918 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.45389 0.46838 0.49014 0.82090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.26693302D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46808 1.79453 -0.58667 -0.41323 -0.26270 Iteration 1 RMS(Cart)= 0.02879470 RMS(Int)= 0.00037178 Iteration 2 RMS(Cart)= 0.00058095 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000870 ClnCor: largest displacement from symmetrization is 3.08D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00141 -0.00112 -0.00175 -0.00286 2.05952 R2 2.77560 0.00005 -0.00020 0.00125 0.00105 2.77666 R3 2.52297 0.00002 -0.00014 -0.00018 -0.00032 2.52265 R4 2.06238 0.00141 -0.00112 -0.00175 -0.00286 2.05952 R5 2.52297 0.00002 -0.00014 -0.00018 -0.00032 2.52265 R6 2.04029 0.00035 -0.00023 -0.00070 -0.00093 2.03936 R7 2.04257 0.00003 0.00003 -0.00011 -0.00008 2.04248 R8 2.04257 0.00003 0.00003 -0.00011 -0.00008 2.04248 R9 2.04029 0.00035 -0.00023 -0.00070 -0.00093 2.03936 A1 2.00289 -0.00090 0.00144 0.00248 0.00391 2.00680 A2 2.10193 0.00021 -0.00008 -0.00184 -0.00192 2.10001 A3 2.17831 0.00069 -0.00135 -0.00066 -0.00202 2.17629 A4 2.00289 -0.00090 0.00144 0.00248 0.00391 2.00680 A5 2.17831 0.00069 -0.00135 -0.00066 -0.00202 2.17629 A6 2.10193 0.00021 -0.00008 -0.00184 -0.00192 2.10001 A7 2.15407 -0.00054 0.00132 -0.00027 0.00104 2.15511 A8 2.16462 -0.00035 0.00081 -0.00004 0.00075 2.16537 A9 1.96445 0.00089 -0.00211 0.00030 -0.00182 1.96262 A10 2.16462 -0.00035 0.00081 -0.00004 0.00075 2.16537 A11 2.15407 -0.00054 0.00132 -0.00027 0.00104 2.15511 A12 1.96445 0.00089 -0.00211 0.00030 -0.00182 1.96262 D1 -0.26334 -0.00030 -0.00118 -0.04883 -0.05000 -0.31334 D2 2.86719 -0.00023 -0.00185 -0.05069 -0.05254 2.81465 D3 2.86719 -0.00023 -0.00185 -0.05069 -0.05254 2.81465 D4 -0.28547 -0.00016 -0.00252 -0.05254 -0.05508 -0.34055 D5 3.12579 0.00018 -0.00174 -0.00208 -0.00382 3.12197 D6 -0.00364 -0.00012 0.00098 -0.00152 -0.00053 -0.00417 D7 -0.00415 0.00011 -0.00103 -0.00015 -0.00118 -0.00533 D8 -3.13358 -0.00019 0.00170 0.00041 0.00210 -3.13148 D9 -3.13358 -0.00019 0.00170 0.00041 0.00210 -3.13148 D10 -0.00415 0.00011 -0.00103 -0.00015 -0.00118 -0.00533 D11 -0.00364 -0.00012 0.00098 -0.00152 -0.00053 -0.00417 D12 3.12579 0.00018 -0.00174 -0.00208 -0.00382 3.12197 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.073666 0.001800 NO RMS Displacement 0.028802 0.001200 NO Predicted change in Energy=-1.423437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744045 1.412010 0.420349 2 1 0 -2.821028 0.932760 1.396140 3 6 0 -2.062374 2.713660 0.420349 4 1 0 -1.985390 3.192909 1.396140 5 6 0 -1.545114 3.300456 -0.661384 6 6 0 -3.261304 0.825214 -0.661384 7 1 0 -1.040057 4.253858 -0.637337 8 1 0 -1.571381 2.872193 -1.653405 9 1 0 -3.235037 1.253477 -1.653405 10 1 0 -3.766362 -0.128188 -0.637337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089851 0.000000 3 C 1.469343 2.167794 0.000000 4 H 2.167794 2.409682 1.089851 0.000000 5 C 2.484715 3.386347 1.334928 2.106849 0.000000 6 C 1.334928 2.106849 2.484715 3.386347 3.011998 7 H 3.478272 4.282123 2.129799 2.480785 1.079183 8 H 2.794231 3.823969 2.136975 3.094186 1.080835 9 H 2.136975 3.094186 2.794231 3.823969 2.833738 10 H 2.129799 2.480785 3.478272 4.282123 4.085354 6 7 8 9 10 6 C 0.000000 7 H 4.085354 0.000000 8 H 2.833738 1.795466 0.000000 9 H 1.080835 3.853910 2.321205 0.000000 10 H 1.079183 5.160917 3.853910 1.795466 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174686 -0.713601 0.576403 2 1 0 0.433845 -1.124020 1.552194 3 6 0 -0.174686 0.713601 0.576403 4 1 0 -0.433845 1.124020 1.552194 5 6 0 -0.174686 1.495834 -0.505330 6 6 0 0.174686 -1.495834 -0.505330 7 1 0 -0.426262 2.545008 -0.481283 8 1 0 0.088804 1.157200 -1.497350 9 1 0 -0.088804 -1.157200 -1.497350 10 1 0 0.426262 -2.545008 -0.481283 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7344891 5.8459493 4.5969178 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7214365776 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000000 0.000000 -0.011672 Ang= -1.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=5.51D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.468027001135E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000352967 0.000851920 -0.002046757 2 1 0.000655584 -0.000370396 0.002257888 3 6 0.000352967 -0.000851920 -0.002046757 4 1 -0.000655584 0.000370396 0.002257888 5 6 0.001012292 -0.000281968 -0.001109109 6 6 -0.001012292 0.000281968 -0.001109109 7 1 -0.000050471 0.000704503 0.000766957 8 1 -0.000576954 -0.000503266 0.000131021 9 1 0.000576954 0.000503266 0.000131021 10 1 0.000050471 -0.000704503 0.000766957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257888 RMS 0.000990939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138155 RMS 0.000768589 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 1 2 3 4 5 6 7 8 9 DE= -1.67D-05 DEPred=-1.42D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1708D-01 Trust test= 1.17D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.02070 0.02071 0.02071 0.02072 Eigenvalues --- 0.02078 0.04707 0.09465 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.22000 0.22007 0.24272 Eigenvalues --- 0.36886 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.44495 0.45389 0.48867 1.19805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.09107715D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.78625 -2.46846 1.04773 -0.09680 -0.26872 Iteration 1 RMS(Cart)= 0.07345456 RMS(Int)= 0.00239145 Iteration 2 RMS(Cart)= 0.00368555 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00214 -0.00304 -0.00165 -0.00469 2.05483 R2 2.77666 -0.00046 0.00151 0.00068 0.00219 2.77884 R3 2.52265 0.00028 -0.00070 -0.00059 -0.00129 2.52135 R4 2.05952 0.00214 -0.00304 -0.00165 -0.00469 2.05483 R5 2.52265 0.00028 -0.00070 -0.00059 -0.00129 2.52135 R6 2.03936 0.00062 -0.00117 -0.00035 -0.00151 2.03785 R7 2.04248 0.00009 -0.00021 0.00022 0.00001 2.04249 R8 2.04248 0.00009 -0.00021 0.00022 0.00001 2.04249 R9 2.03936 0.00062 -0.00117 -0.00035 -0.00151 2.03785 A1 2.00680 -0.00133 0.00438 0.00211 0.00648 2.01328 A2 2.10001 0.00067 -0.00295 0.00127 -0.00168 2.09833 A3 2.17629 0.00066 -0.00146 -0.00340 -0.00487 2.17142 A4 2.00680 -0.00133 0.00438 0.00211 0.00648 2.01328 A5 2.17629 0.00066 -0.00146 -0.00340 -0.00487 2.17142 A6 2.10001 0.00067 -0.00295 0.00127 -0.00168 2.09833 A7 2.15511 -0.00060 0.00012 0.00209 0.00220 2.15731 A8 2.16537 -0.00044 0.00025 0.00098 0.00122 2.16659 A9 1.96262 0.00104 -0.00041 -0.00307 -0.00349 1.95913 A10 2.16537 -0.00044 0.00025 0.00098 0.00122 2.16659 A11 2.15511 -0.00060 0.00012 0.00209 0.00220 2.15731 A12 1.96262 0.00104 -0.00041 -0.00307 -0.00349 1.95913 D1 -0.31334 -0.00036 -0.05562 -0.07504 -0.13065 -0.44399 D2 2.81465 -0.00024 -0.05896 -0.07647 -0.13543 2.67921 D3 2.81465 -0.00024 -0.05896 -0.07647 -0.13543 2.67921 D4 -0.34055 -0.00013 -0.06229 -0.07791 -0.14022 -0.48077 D5 3.12197 0.00026 -0.00549 -0.00119 -0.00668 3.11529 D6 -0.00417 -0.00015 0.00016 -0.00140 -0.00123 -0.00540 D7 -0.00533 0.00016 -0.00204 0.00032 -0.00173 -0.00706 D8 -3.13148 -0.00026 0.00361 0.00011 0.00371 -3.12776 D9 -3.13148 -0.00026 0.00361 0.00011 0.00371 -3.12776 D10 -0.00533 0.00016 -0.00204 0.00032 -0.00173 -0.00706 D11 -0.00417 -0.00015 0.00016 -0.00140 -0.00123 -0.00540 D12 3.12197 0.00026 -0.00549 -0.00119 -0.00668 3.11529 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.190030 0.001800 NO RMS Displacement 0.073534 0.001200 NO Predicted change in Energy=-3.295006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722460 1.400512 0.414180 2 1 0 -2.729732 0.887154 1.372710 3 6 0 -2.083958 2.725158 0.414180 4 1 0 -2.076686 3.238516 1.372710 5 6 0 -1.520475 3.290640 -0.654896 6 6 0 -3.285943 0.835029 -0.654896 7 1 0 -1.044698 4.258231 -0.637200 8 1 0 -1.470821 2.827949 -1.630431 9 1 0 -3.335597 1.297721 -1.630431 10 1 0 -3.761720 -0.132561 -0.637200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087368 0.000000 3 C 1.470500 2.171189 0.000000 4 H 2.171189 2.440363 1.087368 0.000000 5 C 2.481990 3.369011 1.334243 2.103157 0.000000 6 C 1.334243 2.103157 2.481990 3.369011 3.024385 7 H 3.476613 4.271210 2.129735 2.478821 1.078382 8 H 2.790091 3.790830 2.137039 3.091034 1.080842 9 H 2.137039 3.091034 2.790091 3.790830 2.866716 10 H 2.129735 2.478821 3.476613 4.271210 4.091674 6 7 8 9 10 6 C 0.000000 7 H 4.091674 0.000000 8 H 2.866716 1.792706 0.000000 9 H 1.080842 3.872898 2.412257 0.000000 10 H 1.078382 5.163454 3.872898 1.792706 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241359 -0.694506 0.570127 2 1 0 0.598563 -1.063281 1.528657 3 6 0 -0.241359 0.694506 0.570127 4 1 0 -0.598563 1.063281 1.528657 5 6 0 -0.241359 1.492807 -0.498948 6 6 0 0.241359 -1.492807 -0.498948 7 1 0 -0.587315 2.514036 -0.481252 8 1 0 0.120407 1.200103 -1.474483 9 1 0 -0.120407 -1.200103 -1.474483 10 1 0 0.587315 -2.514036 -0.481252 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8892513 5.7940474 4.6080047 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7127554599 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.000000 0.000000 -0.028563 Ang= -3.27 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.37D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.467545810299E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000584074 0.001866543 -0.002598070 2 1 0.001228650 -0.000474460 0.003520260 3 6 0.000584074 -0.001866543 -0.002598070 4 1 -0.001228650 0.000474460 0.003520260 5 6 0.001470150 -0.000532086 -0.001926665 6 6 -0.001470150 0.000532086 -0.001926665 7 1 -0.000037089 0.001183267 0.000913966 8 1 -0.000829928 -0.000714107 0.000090508 9 1 0.000829928 0.000714107 0.000090508 10 1 0.000037089 -0.001183267 0.000913966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520260 RMS 0.001512223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003318939 RMS 0.001198193 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.81D-05 DEPred=-3.30D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.4853D-01 8.1482D-01 Trust test= 1.46D+00 RLast= 2.72D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.02070 0.02071 0.02071 0.02072 Eigenvalues --- 0.02093 0.04705 0.09223 0.15999 0.16000 Eigenvalues --- 0.16000 0.16033 0.22000 0.22771 0.23542 Eigenvalues --- 0.36887 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.43280 0.45389 0.48799 1.72098 RFO step: Lambda=-4.17507295D-05 EMin= 4.93666405D-04 Quartic linear search produced a step of 0.27986. Iteration 1 RMS(Cart)= 0.03961402 RMS(Int)= 0.00067505 Iteration 2 RMS(Cart)= 0.00101567 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 9.70D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05483 0.00332 -0.00131 0.00039 -0.00092 2.05390 R2 2.77884 -0.00133 0.00061 0.00051 0.00113 2.77997 R3 2.52135 0.00097 -0.00036 -0.00041 -0.00078 2.52058 R4 2.05483 0.00332 -0.00131 0.00039 -0.00092 2.05390 R5 2.52135 0.00097 -0.00036 -0.00041 -0.00078 2.52058 R6 2.03785 0.00106 -0.00042 -0.00006 -0.00048 2.03736 R7 2.04249 0.00019 0.00000 -0.00005 -0.00005 2.04245 R8 2.04249 0.00019 0.00000 -0.00005 -0.00005 2.04245 R9 2.03785 0.00106 -0.00042 -0.00006 -0.00048 2.03736 A1 2.01328 -0.00197 0.00181 -0.00009 0.00172 2.01500 A2 2.09833 0.00151 -0.00047 0.00060 0.00012 2.09846 A3 2.17142 0.00046 -0.00136 -0.00050 -0.00187 2.16956 A4 2.01328 -0.00197 0.00181 -0.00009 0.00172 2.01500 A5 2.17142 0.00046 -0.00136 -0.00050 -0.00187 2.16956 A6 2.09833 0.00151 -0.00047 0.00060 0.00012 2.09846 A7 2.15731 -0.00067 0.00062 -0.00103 -0.00042 2.15689 A8 2.16659 -0.00068 0.00034 -0.00120 -0.00086 2.16573 A9 1.95913 0.00137 -0.00098 0.00223 0.00125 1.96038 A10 2.16659 -0.00068 0.00034 -0.00120 -0.00086 2.16573 A11 2.15731 -0.00067 0.00062 -0.00103 -0.00042 2.15689 A12 1.95913 0.00137 -0.00098 0.00223 0.00125 1.96038 D1 -0.44399 -0.00043 -0.03656 -0.03573 -0.07229 -0.51627 D2 2.67921 -0.00023 -0.03790 -0.03583 -0.07373 2.60549 D3 2.67921 -0.00023 -0.03790 -0.03583 -0.07373 2.60549 D4 -0.48077 -0.00002 -0.03924 -0.03593 -0.07517 -0.55594 D5 3.11529 0.00043 -0.00187 0.00040 -0.00147 3.11383 D6 -0.00540 -0.00018 -0.00034 0.00026 -0.00009 -0.00549 D7 -0.00706 0.00024 -0.00048 0.00051 0.00003 -0.00704 D8 -3.12776 -0.00036 0.00104 0.00037 0.00141 -3.12635 D9 -3.12776 -0.00036 0.00104 0.00037 0.00141 -3.12635 D10 -0.00706 0.00024 -0.00048 0.00051 0.00003 -0.00704 D11 -0.00540 -0.00018 -0.00034 0.00026 -0.00009 -0.00549 D12 3.11529 0.00043 -0.00187 0.00040 -0.00147 3.11383 Item Value Threshold Converged? Maximum Force 0.003319 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.102619 0.001800 NO RMS Displacement 0.039672 0.001200 NO Predicted change in Energy=-2.845807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711284 1.394912 0.408339 2 1 0 -2.679415 0.865848 1.357225 3 6 0 -2.095134 2.730758 0.408339 4 1 0 -2.127004 3.259822 1.357225 5 6 0 -1.505721 3.286787 -0.651158 6 6 0 -3.300697 0.838883 -0.651158 7 1 0 -1.045671 4.261685 -0.634323 8 1 0 -1.416518 2.807382 -1.615720 9 1 0 -3.389901 1.318288 -1.615720 10 1 0 -3.760747 -0.136015 -0.634323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086880 0.000000 3 C 1.471097 2.172477 0.000000 4 H 2.172477 2.456882 1.086880 0.000000 5 C 2.480949 3.357395 1.333833 2.102456 0.000000 6 C 1.333833 2.102456 2.480949 3.357395 3.035485 7 H 3.475600 4.262287 2.128909 2.477755 1.078126 8 H 2.787169 3.768669 2.136167 3.089966 1.080817 9 H 2.136167 3.089966 2.787169 3.768669 2.890588 10 H 2.128909 2.477755 3.475600 4.262287 4.098902 6 7 8 9 10 6 C 0.000000 7 H 4.098902 0.000000 8 H 2.890588 1.793227 0.000000 9 H 1.080817 3.888719 2.472174 0.000000 10 H 1.078126 5.168307 3.888719 1.793227 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274448 -0.682429 0.564988 2 1 0 0.681162 -1.022294 1.513873 3 6 0 -0.274448 0.682429 0.564988 4 1 0 -0.681162 1.022294 1.513873 5 6 0 -0.274448 1.492723 -0.494509 6 6 0 0.274448 -1.492723 -0.494509 7 1 0 -0.667906 2.496347 -0.477675 8 1 0 0.135486 1.228639 -1.459071 9 1 0 -0.135486 -1.228639 -1.459071 10 1 0 0.667906 -2.496347 -0.477675 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0202316 5.7526531 4.6117971 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6991434043 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000000 0.000000 -0.014296 Ang= -1.64 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=7.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.467112544655E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000647132 0.002254638 -0.002469746 2 1 0.001478195 -0.000437070 0.003769566 3 6 0.000647132 -0.002254638 -0.002469746 4 1 -0.001478195 0.000437070 0.003769566 5 6 0.001578169 -0.000668511 -0.002105604 6 6 -0.001578169 0.000668511 -0.002105604 7 1 -0.000015837 0.001319723 0.000798101 8 1 -0.000847949 -0.000698717 0.000007684 9 1 0.000847949 0.000698717 0.000007684 10 1 0.000015837 -0.001319723 0.000798101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769566 RMS 0.001615442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547065 RMS 0.001312484 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.33D-05 DEPred=-2.85D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.3704D+00 4.4273D-01 Trust test= 1.52D+00 RLast= 1.48D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.02070 0.02071 0.02072 0.02072 Eigenvalues --- 0.02108 0.04688 0.08317 0.15998 0.16000 Eigenvalues --- 0.16000 0.16037 0.20642 0.22000 0.23676 Eigenvalues --- 0.36860 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.39027 0.45389 0.48653 1.22992 RFO step: Lambda=-7.97735869D-05 EMin= 6.12471204D-04 Quartic linear search produced a step of 1.39463. Iteration 1 RMS(Cart)= 0.06046842 RMS(Int)= 0.00153012 Iteration 2 RMS(Cart)= 0.00220509 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 4.71D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 0.00355 -0.00129 0.00291 0.00163 2.05553 R2 2.77997 -0.00174 0.00157 0.00018 0.00175 2.78172 R3 2.52058 0.00133 -0.00108 -0.00034 -0.00142 2.51916 R4 2.05390 0.00355 -0.00129 0.00291 0.00163 2.05553 R5 2.52058 0.00133 -0.00108 -0.00034 -0.00142 2.51916 R6 2.03736 0.00120 -0.00067 0.00060 -0.00007 2.03729 R7 2.04245 0.00023 -0.00006 -0.00004 -0.00011 2.04234 R8 2.04245 0.00023 -0.00006 -0.00004 -0.00011 2.04234 R9 2.03736 0.00120 -0.00067 0.00060 -0.00007 2.03729 A1 2.01500 -0.00210 0.00240 -0.00358 -0.00119 2.01381 A2 2.09846 0.00187 0.00017 0.00207 0.00224 2.10070 A3 2.16956 0.00023 -0.00260 0.00155 -0.00105 2.16851 A4 2.01500 -0.00210 0.00240 -0.00358 -0.00119 2.01381 A5 2.16956 0.00023 -0.00260 0.00155 -0.00105 2.16851 A6 2.09846 0.00187 0.00017 0.00207 0.00224 2.10070 A7 2.15689 -0.00057 -0.00058 -0.00287 -0.00345 2.15344 A8 2.16573 -0.00070 -0.00119 -0.00267 -0.00386 2.16187 A9 1.96038 0.00128 0.00175 0.00560 0.00734 1.96773 A10 2.16573 -0.00070 -0.00119 -0.00267 -0.00386 2.16187 A11 2.15689 -0.00057 -0.00058 -0.00287 -0.00345 2.15344 A12 1.96038 0.00128 0.00175 0.00560 0.00734 1.96773 D1 -0.51627 -0.00042 -0.10081 -0.01332 -0.11413 -0.63041 D2 2.60549 -0.00018 -0.10283 -0.01120 -0.11403 2.49146 D3 2.60549 -0.00018 -0.10283 -0.01120 -0.11403 2.49146 D4 -0.55594 0.00006 -0.10484 -0.00908 -0.11392 -0.66986 D5 3.11383 0.00049 -0.00205 0.00446 0.00241 3.11624 D6 -0.00549 -0.00018 -0.00012 0.00061 0.00049 -0.00500 D7 -0.00704 0.00027 0.00004 0.00230 0.00234 -0.00470 D8 -3.12635 -0.00039 0.00197 -0.00155 0.00041 -3.12594 D9 -3.12635 -0.00039 0.00197 -0.00155 0.00041 -3.12594 D10 -0.00704 0.00027 0.00004 0.00230 0.00234 -0.00470 D11 -0.00549 -0.00018 -0.00012 0.00061 0.00049 -0.00500 D12 3.11383 0.00049 -0.00205 0.00446 0.00241 3.11624 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.155415 0.001800 NO RMS Displacement 0.060657 0.001200 NO Predicted change in Energy=-7.510010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695596 1.387391 0.395610 2 1 0 -2.601243 0.838457 1.329927 3 6 0 -2.110822 2.738278 0.395610 4 1 0 -2.205175 3.287213 1.329927 5 6 0 -1.480392 3.282845 -0.645118 6 6 0 -3.326026 0.842825 -0.645118 7 1 0 -1.044869 4.268845 -0.625200 8 1 0 -1.334275 2.780578 -1.590856 9 1 0 -3.472143 1.345092 -1.590856 10 1 0 -3.761549 -0.143175 -0.625200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087741 0.000000 3 C 1.472024 2.173196 0.000000 4 H 2.173196 2.480579 1.087741 0.000000 5 C 2.480439 3.336486 1.333082 2.103837 0.000000 6 C 1.333082 2.103837 2.480439 3.336486 3.059422 7 H 3.474151 4.244100 2.126251 2.476375 1.078088 8 H 2.782123 3.729345 2.133275 3.089680 1.080761 9 H 2.133275 3.089680 2.782123 3.729345 2.935367 10 H 2.126251 2.476375 3.474151 4.244100 4.116028 6 7 8 9 10 6 C 0.000000 7 H 4.116028 0.000000 8 H 2.935367 1.797551 0.000000 9 H 1.080761 3.920776 2.575092 0.000000 10 H 1.078088 5.181339 3.920776 1.797551 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320019 -0.662798 0.554488 2 1 0 0.797109 -0.950230 1.488805 3 6 0 -0.320019 0.662798 0.554488 4 1 0 -0.797109 0.950230 1.488805 5 6 0 -0.320019 1.495862 -0.486239 6 6 0 0.320019 -1.495862 -0.486239 7 1 0 -0.781488 2.469989 -0.466321 8 1 0 0.155593 1.278110 -1.431978 9 1 0 -0.155593 -1.278110 -1.431978 10 1 0 0.781488 -2.469989 -0.466321 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2994303 5.6700140 4.6125866 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6637435763 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.000000 0.000000 -0.019882 Ang= -2.28 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.466119165312E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000322275 0.002568092 -0.001475043 2 1 0.001595183 -0.000180309 0.003372843 3 6 0.000322275 -0.002568092 -0.001475043 4 1 -0.001595183 0.000180309 0.003372843 5 6 0.001411982 -0.000779875 -0.002036476 6 6 -0.001411982 0.000779875 -0.002036476 7 1 0.000125044 0.001266430 0.000320588 8 1 -0.000616466 -0.000434829 -0.000181912 9 1 0.000616466 0.000434829 -0.000181912 10 1 -0.000125044 -0.001266430 0.000320588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372843 RMS 0.001458344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126474 RMS 0.001290875 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -9.93D-05 DEPred=-7.51D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.3704D+00 6.8555D-01 Trust test= 1.32D+00 RLast= 2.29D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.02070 0.02071 0.02071 0.02073 Eigenvalues --- 0.02107 0.04593 0.07969 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.18009 0.22000 0.24175 Eigenvalues --- 0.36052 0.36965 0.37230 0.37230 0.37230 Eigenvalues --- 0.37386 0.45389 0.48617 1.02287 RFO step: Lambda=-6.95366765D-05 EMin= 7.53930381D-04 Quartic linear search produced a step of 0.90356. Iteration 1 RMS(Cart)= 0.05203273 RMS(Int)= 0.00111504 Iteration 2 RMS(Cart)= 0.00154410 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000271 ClnCor: largest displacement from symmetrization is 2.43D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 0.00313 0.00147 0.00276 0.00423 2.05976 R2 2.78172 -0.00228 0.00158 -0.00088 0.00070 2.78243 R3 2.51916 0.00194 -0.00128 0.00087 -0.00041 2.51875 R4 2.05553 0.00313 0.00147 0.00276 0.00423 2.05976 R5 2.51916 0.00194 -0.00128 0.00087 -0.00041 2.51875 R6 2.03729 0.00121 -0.00006 0.00111 0.00104 2.03834 R7 2.04234 0.00028 -0.00010 0.00025 0.00015 2.04250 R8 2.04234 0.00028 -0.00010 0.00025 0.00015 2.04250 R9 2.03729 0.00121 -0.00006 0.00111 0.00104 2.03834 A1 2.01381 -0.00194 -0.00107 -0.00486 -0.00593 2.00788 A2 2.10070 0.00218 0.00202 0.00420 0.00622 2.10692 A3 2.16851 -0.00024 -0.00095 0.00069 -0.00026 2.16825 A4 2.01381 -0.00194 -0.00107 -0.00486 -0.00593 2.00788 A5 2.16851 -0.00024 -0.00095 0.00069 -0.00026 2.16825 A6 2.10070 0.00218 0.00202 0.00420 0.00622 2.10692 A7 2.15344 -0.00016 -0.00312 0.00009 -0.00303 2.15041 A8 2.16187 -0.00051 -0.00349 -0.00070 -0.00420 2.15767 A9 1.96773 0.00068 0.00664 0.00066 0.00729 1.97502 A10 2.16187 -0.00051 -0.00349 -0.00070 -0.00420 2.15767 A11 2.15344 -0.00016 -0.00312 0.00009 -0.00303 2.15041 A12 1.96773 0.00068 0.00664 0.00066 0.00729 1.97502 D1 -0.63041 -0.00031 -0.10313 0.00174 -0.10138 -0.73178 D2 2.49146 -0.00007 -0.10303 0.00370 -0.09933 2.39213 D3 2.49146 -0.00007 -0.10303 0.00370 -0.09933 2.39213 D4 -0.66986 0.00016 -0.10293 0.00565 -0.09729 -0.76714 D5 3.11624 0.00046 0.00218 0.00433 0.00651 3.12275 D6 -0.00500 -0.00013 0.00044 0.00105 0.00149 -0.00351 D7 -0.00470 0.00026 0.00211 0.00238 0.00449 -0.00021 D8 -3.12594 -0.00034 0.00037 -0.00090 -0.00053 -3.12647 D9 -3.12594 -0.00034 0.00037 -0.00090 -0.00053 -3.12647 D10 -0.00470 0.00026 0.00211 0.00238 0.00449 -0.00021 D11 -0.00500 -0.00013 0.00044 0.00105 0.00149 -0.00351 D12 3.11624 0.00046 0.00218 0.00433 0.00651 3.12275 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.131359 0.001800 NO RMS Displacement 0.052169 0.001200 NO Predicted change in Energy=-6.914880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683100 1.381917 0.382664 2 1 0 -2.531731 0.820848 1.304806 3 6 0 -2.123318 2.743752 0.382664 4 1 0 -2.274687 3.304821 1.304806 5 6 0 -1.456829 3.280452 -0.639233 6 6 0 -3.349589 0.845218 -0.639233 7 1 0 -1.041781 4.275779 -0.616335 8 1 0 -1.265028 2.761145 -1.567539 9 1 0 -3.541391 1.364524 -1.567539 10 1 0 -3.764637 -0.150109 -0.616335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089980 0.000000 3 C 1.472396 2.171338 0.000000 4 H 2.171338 2.497237 1.089980 0.000000 5 C 2.480412 3.314264 1.332864 2.109211 0.000000 6 C 1.332864 2.109211 2.480412 3.314264 3.084299 7 H 3.473667 4.224604 2.124812 2.480645 1.078641 8 H 2.777858 3.690482 2.130788 3.092792 1.080842 9 H 2.130788 3.092792 2.777858 3.690482 2.979585 10 H 2.124812 2.480645 3.473667 4.224604 4.134640 6 7 8 9 10 6 C 0.000000 7 H 4.134640 0.000000 8 H 2.979585 1.802427 0.000000 9 H 1.080842 3.953257 2.670651 0.000000 10 H 1.078641 5.196386 3.953257 1.802427 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354797 -0.645063 0.543896 2 1 0 0.886732 -0.879065 1.466038 3 6 0 -0.354797 0.645063 0.543896 4 1 0 -0.886732 0.879065 1.466038 5 6 0 -0.354797 1.500781 -0.478001 6 6 0 0.354797 -1.500781 -0.478001 7 1 0 -0.869708 2.448309 -0.455103 8 1 0 0.169969 1.324464 -1.406307 9 1 0 -0.169969 -1.324464 -1.406307 10 1 0 0.869708 -2.448309 -0.455103 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5716254 5.5887096 4.6104238 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6182500986 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000000 0.000000 -0.015342 Ang= -1.76 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=8.51D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.465191484435E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018470 0.002026407 -0.000633015 2 1 0.001204060 0.000065776 0.002195048 3 6 0.000018470 -0.002026407 -0.000633015 4 1 -0.001204060 -0.000065776 0.002195048 5 6 0.000788514 -0.000763595 -0.001279499 6 6 -0.000788514 0.000763595 -0.001279499 7 1 0.000207189 0.000864581 -0.000061074 8 1 -0.000301324 -0.000134816 -0.000221460 9 1 0.000301324 0.000134816 -0.000221460 10 1 -0.000207189 -0.000864581 -0.000061074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195048 RMS 0.000985692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153123 RMS 0.000951677 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -9.28D-05 DEPred=-6.91D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.3704D+00 5.9964D-01 Trust test= 1.34D+00 RLast= 2.00D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.02070 0.02071 0.02071 0.02072 Eigenvalues --- 0.02091 0.04448 0.08142 0.15204 0.15999 Eigenvalues --- 0.16000 0.16000 0.16343 0.22000 0.24655 Eigenvalues --- 0.34373 0.36926 0.37230 0.37230 0.37230 Eigenvalues --- 0.37297 0.45389 0.48682 0.82308 RFO step: Lambda=-3.13440771D-05 EMin= 9.25463667D-04 Quartic linear search produced a step of 0.78962. Iteration 1 RMS(Cart)= 0.03079370 RMS(Int)= 0.00040127 Iteration 2 RMS(Cart)= 0.00053466 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000655 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 0.00199 0.00334 0.00126 0.00460 2.06436 R2 2.78243 -0.00215 0.00056 -0.00145 -0.00089 2.78153 R3 2.51875 0.00153 -0.00033 0.00009 -0.00023 2.51852 R4 2.05976 0.00199 0.00334 0.00126 0.00460 2.06436 R5 2.51875 0.00153 -0.00033 0.00009 -0.00023 2.51852 R6 2.03834 0.00088 0.00082 0.00072 0.00155 2.03988 R7 2.04250 0.00020 0.00012 0.00014 0.00026 2.04276 R8 2.04250 0.00020 0.00012 0.00014 0.00026 2.04276 R9 2.03834 0.00088 0.00082 0.00072 0.00155 2.03988 A1 2.00788 -0.00129 -0.00468 -0.00283 -0.00751 2.00037 A2 2.10692 0.00181 0.00491 0.00306 0.00797 2.11488 A3 2.16825 -0.00051 -0.00020 -0.00021 -0.00042 2.16783 A4 2.00788 -0.00129 -0.00468 -0.00283 -0.00751 2.00037 A5 2.16825 -0.00051 -0.00020 -0.00021 -0.00042 2.16783 A6 2.10692 0.00181 0.00491 0.00306 0.00797 2.11488 A7 2.15041 0.00015 -0.00239 0.00151 -0.00089 2.14952 A8 2.15767 -0.00025 -0.00331 0.00058 -0.00274 2.15493 A9 1.97502 0.00011 0.00576 -0.00207 0.00368 1.97870 A10 2.15767 -0.00025 -0.00331 0.00058 -0.00274 2.15493 A11 2.15041 0.00015 -0.00239 0.00151 -0.00089 2.14952 A12 1.97502 0.00011 0.00576 -0.00207 0.00368 1.97870 D1 -0.73178 -0.00015 -0.08005 0.01722 -0.06281 -0.79460 D2 2.39213 0.00002 -0.07843 0.01850 -0.05993 2.33220 D3 2.39213 0.00002 -0.07843 0.01850 -0.05993 2.33220 D4 -0.76714 0.00019 -0.07682 0.01978 -0.05705 -0.82420 D5 3.12275 0.00032 0.00514 0.00235 0.00750 3.13025 D6 -0.00351 -0.00006 0.00118 0.00064 0.00182 -0.00169 D7 -0.00021 0.00018 0.00355 0.00105 0.00459 0.00438 D8 -3.12647 -0.00021 -0.00042 -0.00066 -0.00108 -3.12755 D9 -3.12647 -0.00021 -0.00042 -0.00066 -0.00108 -3.12755 D10 -0.00021 0.00018 0.00355 0.00105 0.00459 0.00438 D11 -0.00351 -0.00006 0.00118 0.00064 0.00182 -0.00169 D12 3.12275 0.00032 0.00514 0.00235 0.00750 3.13025 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.082778 0.001800 NO RMS Displacement 0.030850 0.001200 NO Predicted change in Energy=-3.749419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676107 1.379338 0.374595 2 1 0 -2.487926 0.814305 1.290398 3 6 0 -2.130311 2.746331 0.374595 4 1 0 -2.318492 3.311365 1.290398 5 6 0 -1.442493 3.278479 -0.635317 6 6 0 -3.363925 0.847190 -0.635317 7 1 0 -1.038859 4.279367 -0.612170 8 1 0 -1.226141 2.749982 -1.553144 9 1 0 -3.580278 1.375687 -1.553144 10 1 0 -3.767559 -0.153698 -0.612170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092415 0.000000 3 C 1.471925 2.167789 0.000000 4 H 2.167789 2.502802 1.092415 0.000000 5 C 2.479609 3.297494 1.332741 2.115853 0.000000 6 C 1.332741 2.115853 2.479609 3.297494 3.098881 7 H 3.473392 4.210252 2.124894 2.488826 1.079460 8 H 2.774391 3.663971 2.129253 3.097436 1.080983 9 H 2.129253 3.097436 2.774391 3.663971 3.005519 10 H 2.124894 2.488826 3.473392 4.210252 4.145637 6 7 8 9 10 6 C 0.000000 7 H 4.145637 0.000000 8 H 3.005519 1.805415 0.000000 9 H 1.080983 3.971850 2.725921 0.000000 10 H 1.079460 5.205561 3.971850 1.805415 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373602 -0.634084 0.537212 2 1 0 0.935650 -0.831001 1.453015 3 6 0 -0.373602 0.634084 0.537212 4 1 0 -0.935650 0.831001 1.453015 5 6 0 -0.373602 1.503725 -0.472701 6 6 0 0.373602 -1.503725 -0.472701 7 1 0 -0.918236 2.435428 -0.449554 8 1 0 0.176788 1.351446 -1.390527 9 1 0 -0.176788 -1.351446 -1.390527 10 1 0 0.918236 -2.435428 -0.449554 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7299518 5.5430391 4.6114095 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5916343861 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 0.000000 -0.008482 Ang= -0.97 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=4.85D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464711943564E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000307693 0.001014137 0.000132641 2 1 0.000508058 0.000147678 0.000894457 3 6 -0.000307693 -0.001014137 0.000132641 4 1 -0.000508058 -0.000147678 0.000894457 5 6 0.000293143 -0.000350865 -0.000691284 6 6 -0.000293143 0.000350865 -0.000691284 7 1 0.000187621 0.000360886 -0.000186394 8 1 -0.000038567 0.000029790 -0.000149420 9 1 0.000038567 -0.000029790 -0.000149420 10 1 -0.000187621 -0.000360886 -0.000186394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014137 RMS 0.000456985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180533 RMS 0.000491756 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -4.80D-05 DEPred=-3.75D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.3704D+00 3.6595D-01 Trust test= 1.28D+00 RLast= 1.22D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02082 0.04449 0.08734 0.13350 0.15999 Eigenvalues --- 0.16000 0.16000 0.16136 0.22000 0.24450 Eigenvalues --- 0.33625 0.36917 0.37230 0.37230 0.37230 Eigenvalues --- 0.37271 0.45389 0.48577 0.63891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.17306155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35411 -0.35411 Iteration 1 RMS(Cart)= 0.00502572 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 8.66D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 0.00076 0.00163 0.00047 0.00210 2.06646 R2 2.78153 -0.00118 -0.00032 -0.00067 -0.00099 2.78055 R3 2.51852 0.00102 -0.00008 0.00078 0.00069 2.51921 R4 2.06436 0.00076 0.00163 0.00047 0.00210 2.06646 R5 2.51852 0.00102 -0.00008 0.00078 0.00069 2.51921 R6 2.03988 0.00040 0.00055 0.00031 0.00085 2.04074 R7 2.04276 0.00010 0.00009 0.00006 0.00015 2.04292 R8 2.04276 0.00010 0.00009 0.00006 0.00015 2.04292 R9 2.03988 0.00040 0.00055 0.00031 0.00085 2.04074 A1 2.00037 -0.00050 -0.00266 -0.00096 -0.00362 1.99676 A2 2.11488 0.00096 0.00282 0.00070 0.00352 2.11841 A3 2.16783 -0.00046 -0.00015 0.00026 0.00011 2.16794 A4 2.00037 -0.00050 -0.00266 -0.00096 -0.00362 1.99676 A5 2.16783 -0.00046 -0.00015 0.00026 0.00011 2.16794 A6 2.11488 0.00096 0.00282 0.00070 0.00352 2.11841 A7 2.14952 0.00023 -0.00032 0.00076 0.00044 2.14996 A8 2.15493 -0.00005 -0.00097 0.00056 -0.00041 2.15452 A9 1.97870 -0.00017 0.00130 -0.00131 -0.00001 1.97869 A10 2.15493 -0.00005 -0.00097 0.00056 -0.00041 2.15452 A11 2.14952 0.00023 -0.00032 0.00076 0.00044 2.14996 A12 1.97870 -0.00017 0.00130 -0.00131 -0.00001 1.97869 D1 -0.79460 0.00000 -0.02224 0.02847 0.00624 -0.78836 D2 2.33220 0.00006 -0.02122 0.02850 0.00728 2.33947 D3 2.33220 0.00006 -0.02122 0.02850 0.00728 2.33947 D4 -0.82420 0.00012 -0.02020 0.02853 0.00832 -0.81588 D5 3.13025 0.00011 0.00265 -0.00029 0.00236 3.13261 D6 -0.00169 -0.00001 0.00065 -0.00017 0.00047 -0.00121 D7 0.00438 0.00006 0.00163 -0.00031 0.00131 0.00569 D8 -3.12755 -0.00006 -0.00038 -0.00019 -0.00058 -3.12813 D9 -3.12755 -0.00006 -0.00038 -0.00019 -0.00058 -3.12813 D10 0.00438 0.00006 0.00163 -0.00031 0.00131 0.00569 D11 -0.00169 -0.00001 0.00065 -0.00017 0.00047 -0.00121 D12 3.13025 0.00011 0.00265 -0.00029 0.00236 3.13261 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.013473 0.001800 NO RMS Displacement 0.005025 0.001200 NO Predicted change in Energy=-9.777154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677372 1.380126 0.375608 2 1 0 -2.490858 0.818313 1.295050 3 6 0 -2.129046 2.745543 0.375608 4 1 0 -2.315561 3.307357 1.295050 5 6 0 -1.443868 3.278154 -0.636337 6 6 0 -3.362550 0.847516 -0.636337 7 1 0 -1.038293 4.278757 -0.613731 8 1 0 -1.233270 2.750755 -1.556228 9 1 0 -3.573148 1.374915 -1.556228 10 1 0 -3.768126 -0.153088 -0.613731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093524 0.000000 3 C 1.471403 2.165756 0.000000 4 H 2.165756 2.495209 1.093524 0.000000 5 C 2.479531 3.298069 1.333108 2.119188 0.000000 6 C 1.333108 2.119188 2.479531 3.298069 3.096667 7 H 3.473821 4.210471 2.125860 2.493687 1.079912 8 H 2.774174 3.666830 2.129421 3.100152 1.081064 9 H 2.129421 3.100152 2.774174 3.666830 3.000392 10 H 2.125860 2.493687 3.473821 4.210471 4.144406 6 7 8 9 10 6 C 0.000000 7 H 4.144406 0.000000 8 H 3.000392 1.805854 0.000000 9 H 1.081064 3.968135 2.714399 0.000000 10 H 1.079912 5.205117 3.968135 1.805854 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370755 -0.635450 0.538227 2 1 0 0.928787 -0.832990 1.457669 3 6 0 -0.370755 0.635450 0.538227 4 1 0 -0.928787 0.832990 1.457669 5 6 0 -0.370755 1.503289 -0.473718 6 6 0 0.370755 -1.503289 -0.473718 7 1 0 -0.911844 2.437591 -0.451112 8 1 0 0.174888 1.345884 -1.393609 9 1 0 -0.174888 -1.345884 -1.393609 10 1 0 0.911844 -2.437591 -0.451112 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6800349 5.5518436 4.6116044 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5891482457 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001116 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=6.88D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464578307730E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000228963 0.000362875 0.000125659 2 1 0.000138185 0.000106562 0.000254480 3 6 -0.000228963 -0.000362875 0.000125659 4 1 -0.000138185 -0.000106562 0.000254480 5 6 -0.000026246 -0.000210845 -0.000190793 6 6 0.000026246 0.000210845 -0.000190793 7 1 0.000099395 0.000102696 -0.000131057 8 1 0.000018676 0.000037474 -0.000058290 9 1 -0.000018676 -0.000037474 -0.000058290 10 1 -0.000099395 -0.000102696 -0.000131057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362875 RMS 0.000167213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603809 RMS 0.000206253 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -1.34D-05 DEPred=-9.78D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.3704D+00 5.1417D-02 Trust test= 1.37D+00 RLast= 1.71D-02 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.02070 0.02070 0.02071 0.02073 Eigenvalues --- 0.02090 0.04493 0.08664 0.12335 0.15999 Eigenvalues --- 0.16000 0.16000 0.16044 0.22000 0.22452 Eigenvalues --- 0.33388 0.36911 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.45389 0.46637 0.54100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.80876766D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20691 -1.59644 0.38953 Iteration 1 RMS(Cart)= 0.01886393 RMS(Int)= 0.00013528 Iteration 2 RMS(Cart)= 0.00018384 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 2.50D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06646 0.00018 0.00074 -0.00006 0.00068 2.06714 R2 2.78055 -0.00060 -0.00084 -0.00058 -0.00142 2.77913 R3 2.51921 0.00031 0.00093 -0.00070 0.00023 2.51944 R4 2.06646 0.00018 0.00074 -0.00006 0.00068 2.06714 R5 2.51921 0.00031 0.00093 -0.00070 0.00023 2.51944 R6 2.04074 0.00013 0.00043 0.00000 0.00043 2.04117 R7 2.04292 0.00003 0.00008 -0.00001 0.00007 2.04299 R8 2.04292 0.00003 0.00008 -0.00001 0.00007 2.04299 R9 2.04074 0.00013 0.00043 0.00000 0.00043 2.04117 A1 1.99676 -0.00008 -0.00144 0.00047 -0.00096 1.99579 A2 2.11841 0.00044 0.00115 0.00063 0.00178 2.12018 A3 2.16794 -0.00036 0.00029 -0.00110 -0.00081 2.16713 A4 1.99676 -0.00008 -0.00144 0.00047 -0.00096 1.99579 A5 2.16794 -0.00036 0.00029 -0.00110 -0.00081 2.16713 A6 2.11841 0.00044 0.00115 0.00063 0.00178 2.12018 A7 2.14996 0.00016 0.00088 0.00038 0.00126 2.15122 A8 2.15452 -0.00002 0.00057 -0.00018 0.00039 2.15490 A9 1.97869 -0.00014 -0.00145 -0.00020 -0.00165 1.97704 A10 2.15452 -0.00002 0.00057 -0.00018 0.00039 2.15490 A11 2.14996 0.00016 0.00088 0.00038 0.00126 2.15122 A12 1.97869 -0.00014 -0.00145 -0.00020 -0.00165 1.97704 D1 -0.78836 0.00002 0.03199 0.00145 0.03343 -0.75493 D2 2.33947 0.00004 0.03213 0.00182 0.03395 2.37343 D3 2.33947 0.00004 0.03213 0.00182 0.03395 2.37343 D4 -0.81588 0.00006 0.03227 0.00220 0.03447 -0.78140 D5 3.13261 0.00003 -0.00007 0.00008 0.00001 3.13262 D6 -0.00121 0.00000 -0.00014 -0.00020 -0.00034 -0.00155 D7 0.00569 0.00001 -0.00020 -0.00032 -0.00052 0.00517 D8 -3.12813 -0.00001 -0.00028 -0.00060 -0.00087 -3.12901 D9 -3.12813 -0.00001 -0.00028 -0.00060 -0.00087 -3.12901 D10 0.00569 0.00001 -0.00020 -0.00032 -0.00052 0.00517 D11 -0.00121 0.00000 -0.00014 -0.00020 -0.00034 -0.00155 D12 3.13261 0.00003 -0.00007 0.00008 0.00001 3.13262 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.050174 0.001800 NO RMS Displacement 0.018852 0.001200 NO Predicted change in Energy=-3.819493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681613 1.382251 0.380784 2 1 0 -2.512422 0.825736 1.307198 3 6 0 -2.124806 2.743419 0.380784 4 1 0 -2.293997 3.299933 1.307198 5 6 0 -1.452485 3.277380 -0.639199 6 6 0 -3.353934 0.848289 -0.639199 7 1 0 -1.039918 4.275421 -0.619016 8 1 0 -1.259821 2.754114 -1.565405 9 1 0 -3.546597 1.371556 -1.565405 10 1 0 -3.766500 -0.149751 -0.619016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093881 0.000000 3 C 1.470650 2.164716 0.000000 4 H 2.164716 2.483820 1.093881 0.000000 5 C 2.478434 3.304918 1.333228 2.120640 0.000000 6 C 1.333228 2.120640 2.478434 3.304918 3.084800 7 H 3.473498 4.216502 2.126879 2.496916 1.080141 8 H 2.773292 3.679605 2.129781 3.101497 1.081103 9 H 2.129781 3.101497 2.773292 3.679605 2.979149 10 H 2.126879 2.496916 3.473498 4.216502 4.135251 6 7 8 9 10 6 C 0.000000 7 H 4.135251 0.000000 8 H 2.979149 1.805100 0.000000 9 H 1.081103 3.951142 2.672229 0.000000 10 H 1.080141 5.197730 3.951142 1.805100 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359804 -0.641283 0.542632 2 1 0 0.900822 -0.854904 1.469046 3 6 0 -0.359804 0.641283 0.542632 4 1 0 -0.900822 0.854904 1.469046 5 6 0 -0.359804 1.499846 -0.477352 6 6 0 0.359804 -1.499846 -0.477352 7 1 0 -0.884761 2.443624 -0.457168 8 1 0 0.169777 1.325284 -1.403558 9 1 0 -0.169777 -1.325284 -1.403558 10 1 0 0.884761 -2.443624 -0.457168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5359540 5.5908556 4.6170259 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6105236094 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004652 Ang= 0.53 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.83D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464524299452E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000121164 -0.000048022 0.000222024 2 1 -0.000023434 0.000007443 -0.000021605 3 6 -0.000121164 0.000048022 0.000222024 4 1 0.000023434 -0.000007443 -0.000021605 5 6 0.000092811 0.000110251 -0.000179725 6 6 -0.000092811 -0.000110251 -0.000179725 7 1 0.000010669 -0.000002242 -0.000004440 8 1 0.000016401 -0.000017599 -0.000016253 9 1 -0.000016401 0.000017599 -0.000016253 10 1 -0.000010669 0.000002242 -0.000004440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222024 RMS 0.000089965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249993 RMS 0.000067996 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -5.40D-06 DEPred=-3.82D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.3704D+00 2.0427D-01 Trust test= 1.41D+00 RLast= 6.81D-02 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.02070 0.02070 0.02071 0.02073 Eigenvalues --- 0.02097 0.04505 0.07944 0.13198 0.15879 Eigenvalues --- 0.15999 0.16000 0.16000 0.20114 0.22000 Eigenvalues --- 0.33512 0.36932 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.45389 0.48215 0.51465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.26296897D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80134 0.57273 -0.52891 0.15485 Iteration 1 RMS(Cart)= 0.00185838 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ClnCor: largest displacement from symmetrization is 3.67D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06714 -0.00003 -0.00006 -0.00007 -0.00013 2.06701 R2 2.77913 0.00013 0.00005 0.00008 0.00013 2.77926 R3 2.51944 0.00025 0.00025 0.00018 0.00043 2.51986 R4 2.06714 -0.00003 -0.00006 -0.00007 -0.00013 2.06701 R5 2.51944 0.00025 0.00025 0.00018 0.00043 2.51986 R6 2.04117 0.00000 -0.00001 -0.00001 -0.00001 2.04116 R7 2.04299 0.00003 0.00000 0.00004 0.00004 2.04303 R8 2.04299 0.00003 0.00000 0.00004 0.00004 2.04303 R9 2.04117 0.00000 -0.00001 -0.00001 -0.00001 2.04116 A1 1.99579 0.00004 0.00000 0.00029 0.00029 1.99609 A2 2.12018 0.00001 -0.00027 0.00017 -0.00010 2.12008 A3 2.16713 -0.00004 0.00026 -0.00046 -0.00020 2.16693 A4 1.99579 0.00004 0.00000 0.00029 0.00029 1.99609 A5 2.16713 -0.00004 0.00026 -0.00046 -0.00020 2.16693 A6 2.12018 0.00001 -0.00027 0.00017 -0.00010 2.12008 A7 2.15122 0.00001 0.00005 0.00007 0.00012 2.15134 A8 2.15490 -0.00001 0.00019 -0.00016 0.00003 2.15494 A9 1.97704 -0.00001 -0.00025 0.00009 -0.00015 1.97689 A10 2.15490 -0.00001 0.00019 -0.00016 0.00003 2.15494 A11 2.15122 0.00001 0.00005 0.00007 0.00012 2.15134 A12 1.97704 -0.00001 -0.00025 0.00009 -0.00015 1.97689 D1 -0.75493 0.00001 0.00542 -0.00159 0.00382 -0.75111 D2 2.37343 0.00000 0.00526 -0.00169 0.00357 2.37700 D3 2.37343 0.00000 0.00526 -0.00169 0.00357 2.37700 D4 -0.78140 0.00000 0.00510 -0.00178 0.00332 -0.77808 D5 3.13262 -0.00002 -0.00028 -0.00029 -0.00057 3.13205 D6 -0.00155 0.00000 -0.00004 -0.00008 -0.00012 -0.00167 D7 0.00517 -0.00001 -0.00012 -0.00020 -0.00031 0.00486 D8 -3.12901 0.00001 0.00012 0.00002 0.00014 -3.12886 D9 -3.12901 0.00001 0.00012 0.00002 0.00014 -3.12886 D10 0.00517 -0.00001 -0.00012 -0.00020 -0.00031 0.00486 D11 -0.00155 0.00000 -0.00004 -0.00008 -0.00012 -0.00167 D12 3.13262 -0.00002 -0.00028 -0.00029 -0.00057 3.13205 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004560 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.064170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681949 1.382351 0.381436 2 1 0 -2.514826 0.826209 1.308368 3 6 0 -2.124470 2.743318 0.381436 4 1 0 -2.291592 3.299460 1.308368 5 6 0 -1.453382 3.277469 -0.639556 6 6 0 -3.353036 0.848200 -0.639556 7 1 0 -1.040082 4.275204 -0.619649 8 1 0 -1.262235 2.754440 -1.566236 9 1 0 -3.544184 1.371230 -1.566236 10 1 0 -3.766337 -0.149534 -0.619649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.470719 2.164922 0.000000 4 H 2.164922 2.483305 1.093813 0.000000 5 C 2.478562 3.306016 1.333454 2.120727 0.000000 6 C 1.333454 2.120727 2.478562 3.306016 3.083834 7 H 3.473686 4.217545 2.127144 2.497119 1.080133 8 H 2.773381 3.681088 2.130023 3.101608 1.081126 9 H 2.130023 3.101608 2.773381 3.681088 2.977237 10 H 2.127144 2.497119 3.473686 4.217545 4.134551 6 7 8 9 10 6 C 0.000000 7 H 4.134551 0.000000 8 H 2.977237 1.805021 0.000000 9 H 1.081126 3.949635 2.668438 0.000000 10 H 1.080133 5.197189 3.949635 1.805021 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358831 -0.641867 0.543185 2 1 0 0.898041 -0.857452 1.470117 3 6 0 -0.358831 0.641867 0.543185 4 1 0 -0.898041 0.857452 1.470117 5 6 0 -0.358831 1.499583 -0.477806 6 6 0 0.358831 -1.499583 -0.477806 7 1 0 -0.882085 2.444304 -0.457900 8 1 0 0.169433 1.323417 -1.404487 9 1 0 -0.169433 -1.323417 -1.404487 10 1 0 0.882085 -2.444304 -0.457900 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5163187 5.5938775 4.6168041 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6095733362 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000450 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.73D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522598631E-01 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000025367 -0.000062833 -0.000016755 2 1 -0.000005874 0.000003956 -0.000015963 3 6 0.000025367 0.000062833 -0.000016755 4 1 0.000005874 -0.000003956 -0.000015963 5 6 -0.000008649 -0.000006903 0.000019534 6 6 0.000008649 0.000006903 0.000019534 7 1 -0.000009363 -0.000005124 0.000011428 8 1 -0.000007162 -0.000013303 0.000001756 9 1 0.000007162 0.000013303 0.000001756 10 1 0.000009363 0.000005124 0.000011428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062833 RMS 0.000020260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047868 RMS 0.000016217 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -1.70D-07 DEPred=-2.06D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 7.27D-03 DXMaxT set to 8.15D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.02070 0.02070 0.02070 0.02071 Eigenvalues --- 0.02092 0.04643 0.08226 0.12512 0.15527 Eigenvalues --- 0.15999 0.16000 0.16000 0.18515 0.22000 Eigenvalues --- 0.33475 0.36875 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.45389 0.47586 0.77640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.25891273D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03951 0.01526 -0.14646 0.11741 -0.02571 Iteration 1 RMS(Cart)= 0.00037074 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00002 -0.00004 0.00000 -0.00004 2.06696 R2 2.77926 0.00003 -0.00001 0.00008 0.00008 2.77933 R3 2.51986 -0.00005 -0.00004 0.00000 -0.00004 2.51982 R4 2.06701 -0.00002 -0.00004 0.00000 -0.00004 2.06696 R5 2.51986 -0.00005 -0.00004 0.00000 -0.00004 2.51982 R6 2.04116 -0.00001 -0.00002 -0.00001 -0.00002 2.04113 R7 2.04303 0.00000 0.00000 0.00001 0.00001 2.04304 R8 2.04303 0.00000 0.00000 0.00001 0.00001 2.04304 R9 2.04116 -0.00001 -0.00002 -0.00001 -0.00002 2.04113 A1 1.99609 0.00002 0.00010 0.00000 0.00010 1.99618 A2 2.12008 0.00000 -0.00002 0.00000 -0.00002 2.12006 A3 2.16693 -0.00002 -0.00007 0.00000 -0.00007 2.16686 A4 1.99609 0.00002 0.00010 0.00000 0.00010 1.99618 A5 2.16693 -0.00002 -0.00007 0.00000 -0.00007 2.16686 A6 2.12008 0.00000 -0.00002 0.00000 -0.00002 2.12006 A7 2.15134 -0.00001 0.00001 -0.00010 -0.00009 2.15125 A8 2.15494 -0.00001 -0.00001 -0.00008 -0.00009 2.15484 A9 1.97689 0.00002 0.00000 0.00018 0.00018 1.97707 A10 2.15494 -0.00001 -0.00001 -0.00008 -0.00009 2.15484 A11 2.15134 -0.00001 0.00001 -0.00010 -0.00009 2.15125 A12 1.97689 0.00002 0.00000 0.00018 0.00018 1.97707 D1 -0.75111 0.00000 -0.00020 0.00077 0.00057 -0.75054 D2 2.37700 0.00000 -0.00021 0.00079 0.00059 2.37759 D3 2.37700 0.00000 -0.00021 0.00079 0.00059 2.37759 D4 -0.77808 0.00000 -0.00021 0.00081 0.00060 -0.77747 D5 3.13205 0.00000 -0.00005 0.00005 0.00001 3.13206 D6 -0.00167 0.00000 -0.00002 -0.00003 -0.00005 -0.00173 D7 0.00486 0.00000 -0.00004 0.00003 -0.00001 0.00485 D8 -3.12886 0.00000 -0.00002 -0.00006 -0.00007 -3.12894 D9 -3.12886 0.00000 -0.00002 -0.00006 -0.00007 -3.12894 D10 0.00486 0.00000 -0.00004 0.00003 -0.00001 0.00485 D11 -0.00167 0.00000 -0.00002 -0.00003 -0.00005 -0.00173 D12 3.13205 0.00000 -0.00005 0.00005 0.00001 3.13206 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.192505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3674 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4719 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1561 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3674 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1561 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4719 -DE/DX = 0.0 ! ! A7 A(3,5,7) 123.2627 -DE/DX = 0.0 ! ! A8 A(3,5,8) 123.4687 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.2673 -DE/DX = 0.0 ! ! A10 A(1,6,9) 123.4687 -DE/DX = 0.0 ! ! A11 A(1,6,10) 123.2627 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.2673 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0353 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 136.1921 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 136.1921 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -44.5806 -DE/DX = 0.0 ! ! D5 D(2,1,6,9) 179.4532 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -0.0959 -DE/DX = 0.0 ! ! D7 D(3,1,6,9) 0.2785 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -179.2707 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) -179.2707 -DE/DX = 0.0 ! ! D10 D(1,3,5,8) 0.2785 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -0.0959 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 179.4532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681949 1.382351 0.381436 2 1 0 -2.514826 0.826209 1.308368 3 6 0 -2.124470 2.743318 0.381436 4 1 0 -2.291592 3.299460 1.308368 5 6 0 -1.453382 3.277469 -0.639556 6 6 0 -3.353036 0.848200 -0.639556 7 1 0 -1.040082 4.275204 -0.619649 8 1 0 -1.262235 2.754440 -1.566236 9 1 0 -3.544184 1.371230 -1.566236 10 1 0 -3.766337 -0.149534 -0.619649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.470719 2.164922 0.000000 4 H 2.164922 2.483305 1.093813 0.000000 5 C 2.478562 3.306016 1.333454 2.120727 0.000000 6 C 1.333454 2.120727 2.478562 3.306016 3.083834 7 H 3.473686 4.217545 2.127144 2.497119 1.080133 8 H 2.773381 3.681088 2.130023 3.101608 1.081126 9 H 2.130023 3.101608 2.773381 3.681088 2.977237 10 H 2.127144 2.497119 3.473686 4.217545 4.134551 6 7 8 9 10 6 C 0.000000 7 H 4.134551 0.000000 8 H 2.977237 1.805021 0.000000 9 H 1.081126 3.949635 2.668438 0.000000 10 H 1.080133 5.197189 3.949635 1.805021 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358831 -0.641867 0.543185 2 1 0 0.898041 -0.857452 1.470117 3 6 0 -0.358831 0.641867 0.543185 4 1 0 -0.898041 0.857452 1.470117 5 6 0 -0.358831 1.499583 -0.477806 6 6 0 0.358831 -1.499583 -0.477806 7 1 0 -0.882085 2.444304 -0.457900 8 1 0 0.169433 1.323417 -1.404487 9 1 0 -0.169433 -1.323417 -1.404487 10 1 0 0.882085 -2.444304 -0.457900 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5163187 5.5938775 4.6168041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94200 -0.80283 -0.68312 -0.61421 Alpha occ. eigenvalues -- -0.54483 -0.53671 -0.47184 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15999 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112714 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112714 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331123 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331123 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851165 0.000000 0.000000 0.000000 8 H 0.000000 0.846228 0.000000 0.000000 9 H 0.000000 0.000000 0.846228 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112714 2 H 0.141230 3 C -0.112714 4 H 0.141230 5 C -0.331123 6 C -0.331123 7 H 0.148835 8 H 0.153772 9 H 0.153772 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C 0.028516 5 C -0.028516 6 C -0.028516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.060957333618D+01 E-N=-1.143397790430D+02 KE=-1.311223794205D+01 Symmetry A KE=-7.239422024755D+00 Symmetry B KE=-5.872815917294D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C4H6|FP1615|20-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.6819486483,1.3823511666,0.3814356138|H,-2.51482614 6,0.8262091132,1.3083676288|C,-2.1244696901,2.7433183491,0.3814356136| H,-2.2915921967,3.2994604044,1.3083676267|C,-1.4533821709,3.2774693004 ,-0.6395556185|C,-3.3530361628,0.8482002133,-0.6395556203|H,-1.0400818 147,4.2752038279,-0.6196491185|H,-1.2622345513,2.754439934,-1.56623596 18|H,-3.5441837783,1.3712295778,-1.5662359656|H,-3.7663365192,-0.14953 43142,-0.6196491201||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|R MSD=2.207e-009|RMSF=2.026e-005|Dipole=0.,0.,0.0561892|PG=C02 [X(C4H6)] ||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:27:50 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6819486483,1.3823511666,0.3814356138 H,0,-2.514826146,0.8262091132,1.3083676288 C,0,-2.1244696901,2.7433183491,0.3814356136 H,0,-2.2915921967,3.2994604044,1.3083676267 C,0,-1.4533821709,3.2774693004,-0.6395556185 C,0,-3.3530361628,0.8482002133,-0.6395556203 H,0,-1.0400818147,4.2752038279,-0.6196491185 H,0,-1.2622345513,2.754439934,-1.5662359618 H,0,-3.5441837783,1.3712295778,-1.5662359656 H,0,-3.7663365192,-0.1495343142,-0.6196491201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4707 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3335 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3674 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4719 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1561 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3674 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1561 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4719 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 123.2627 calculate D2E/DX2 analytically ! ! A8 A(3,5,8) 123.4687 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 113.2673 calculate D2E/DX2 analytically ! ! A10 A(1,6,9) 123.4687 calculate D2E/DX2 analytically ! ! A11 A(1,6,10) 123.2627 calculate D2E/DX2 analytically ! ! A12 A(9,6,10) 113.2673 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.0353 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 136.1921 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 136.1921 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -44.5806 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,9) 179.4532 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -0.0959 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,9) 0.2785 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -179.2707 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) -179.2707 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,8) 0.2785 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) -0.0959 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,8) 179.4532 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 -2.681949 1.382351 0.381436 2 1 0 -2.514826 0.826209 1.308368 3 6 0 -2.124470 2.743318 0.381436 4 1 0 -2.291592 3.299460 1.308368 5 6 0 -1.453382 3.277469 -0.639556 6 6 0 -3.353036 0.848200 -0.639556 7 1 0 -1.040082 4.275204 -0.619649 8 1 0 -1.262235 2.754440 -1.566236 9 1 0 -3.544184 1.371230 -1.566236 10 1 0 -3.766337 -0.149534 -0.619649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 C 1.470719 2.164922 0.000000 4 H 2.164922 2.483305 1.093813 0.000000 5 C 2.478562 3.306016 1.333454 2.120727 0.000000 6 C 1.333454 2.120727 2.478562 3.306016 3.083834 7 H 3.473686 4.217545 2.127144 2.497119 1.080133 8 H 2.773381 3.681088 2.130023 3.101608 1.081126 9 H 2.130023 3.101608 2.773381 3.681088 2.977237 10 H 2.127144 2.497119 3.473686 4.217545 4.134551 6 7 8 9 10 6 C 0.000000 7 H 4.134551 0.000000 8 H 2.977237 1.805021 0.000000 9 H 1.081126 3.949635 2.668438 0.000000 10 H 1.080133 5.197189 3.949635 1.805021 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358831 -0.641867 0.543185 2 1 0 0.898041 -0.857452 1.470117 3 6 0 -0.358831 0.641867 0.543185 4 1 0 -0.898041 0.857452 1.470117 5 6 0 -0.358831 1.499583 -0.477806 6 6 0 0.358831 -1.499583 -0.477806 7 1 0 -0.882085 2.444304 -0.457900 8 1 0 0.169433 1.323417 -1.404487 9 1 0 -0.169433 -1.323417 -1.404487 10 1 0 0.882085 -2.444304 -0.457900 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5163187 5.5938775 4.6168041 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6095733362 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= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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) = 0.464522598630E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.42D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.31D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=5.98D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.04D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.16D-09 NDo= 18 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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94200 -0.80283 -0.68312 -0.61421 Alpha occ. eigenvalues -- -0.54483 -0.53671 -0.47184 -0.43498 -0.41332 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15999 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112714 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112714 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331123 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331123 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851165 0.000000 0.000000 0.000000 8 H 0.000000 0.846228 0.000000 0.000000 9 H 0.000000 0.000000 0.846228 0.000000 10 H 0.000000 0.000000 0.000000 0.851165 Mulliken charges: 1 1 C -0.112714 2 H 0.141230 3 C -0.112714 4 H 0.141230 5 C -0.331123 6 C -0.331123 7 H 0.148835 8 H 0.153772 9 H 0.153772 10 H 0.148835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028516 3 C 0.028516 5 C -0.028516 6 C -0.028516 APT charges: 1 1 C -0.085369 2 H 0.149124 3 C -0.085369 4 H 0.149124 5 C -0.427448 6 C -0.427448 7 H 0.195535 8 H 0.168152 9 H 0.168152 10 H 0.195535 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063755 3 C 0.063755 5 C -0.063762 6 C -0.063762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1428 Tot= 0.1428 N-N= 7.060957333618D+01 E-N=-1.143397790422D+02 KE=-1.311223794198D+01 Symmetry A KE=-7.239422024739D+00 Symmetry B KE=-5.872815917242D+00 Exact polarizability: 12.841 -8.406 48.601 0.000 0.000 36.604 Approx polarizability: 8.324 -5.255 29.238 0.000 0.000 29.169 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3814 -0.2264 -0.0024 2.6530 3.5581 8.7026 Low frequencies --- 78.0500 281.9724 431.3362 Diagonal vibrational polarizability: 4.7875297 2.6591096 2.9956687 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 B Frequencies -- 78.0492 281.9724 431.3362 Red. masses -- 1.6801 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.2000 0.7315 7.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.06 -0.07 -0.04 -0.08 0.09 -0.03 0.07 2 1 0.37 0.28 -0.17 -0.24 -0.05 0.04 -0.15 -0.18 0.16 3 6 -0.10 -0.05 -0.06 0.07 0.04 -0.08 0.09 -0.03 -0.07 4 1 -0.37 -0.28 -0.17 0.24 0.05 0.04 -0.15 -0.18 -0.16 5 6 0.05 0.09 0.06 -0.08 0.19 0.05 -0.05 0.03 -0.02 6 6 -0.05 -0.09 0.06 0.08 -0.19 0.05 -0.05 0.03 0.02 7 1 -0.08 0.01 0.05 0.00 0.23 0.35 -0.45 -0.19 -0.02 8 1 0.32 0.28 0.18 -0.33 0.30 -0.11 0.20 0.35 0.07 9 1 -0.32 -0.28 0.18 0.33 -0.30 -0.11 0.20 0.35 -0.07 10 1 0.08 -0.01 0.05 0.00 -0.23 0.35 -0.45 -0.19 0.02 4 5 6 B A A Frequencies -- 601.6824 675.1955 915.4035 Red. masses -- 1.7109 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8384 0.5689 5.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.14 -0.10 -0.06 0.02 -0.04 0.07 -0.01 2 1 0.06 0.04 0.12 -0.05 -0.10 -0.01 0.03 -0.01 -0.06 3 6 0.00 -0.09 -0.14 0.10 0.06 0.02 0.04 -0.07 -0.01 4 1 0.06 0.04 -0.12 0.05 0.10 -0.01 -0.03 0.01 -0.06 5 6 0.00 0.05 -0.03 -0.01 0.02 -0.02 0.06 -0.11 -0.01 6 6 0.00 0.05 0.03 0.01 -0.02 -0.02 -0.06 0.11 -0.01 7 1 0.24 0.19 0.38 -0.48 -0.23 -0.17 -0.11 -0.18 0.52 8 1 -0.34 0.17 -0.24 0.30 0.25 0.12 -0.13 0.33 -0.16 9 1 -0.34 0.17 0.24 -0.30 -0.25 0.12 0.13 -0.33 -0.16 10 1 0.24 0.19 -0.38 0.48 0.23 -0.17 0.11 0.18 0.52 7 8 9 B A B Frequencies -- 935.3969 973.0409 1038.6805 Red. masses -- 1.1660 1.3853 1.5466 Frc consts -- 0.6011 0.7728 0.9831 IR Inten -- 28.9977 4.7900 38.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.02 -0.09 -0.08 0.05 0.02 -0.07 0.08 2 1 0.46 0.35 -0.19 0.56 0.22 -0.26 0.25 -0.13 -0.08 3 6 -0.07 -0.03 -0.02 0.09 0.08 0.05 0.02 -0.07 -0.08 4 1 0.46 0.35 0.19 -0.56 -0.22 -0.26 0.25 -0.13 0.08 5 6 0.03 0.00 0.00 -0.02 0.01 -0.02 -0.07 0.09 0.03 6 6 0.03 0.00 0.00 0.02 -0.01 -0.02 -0.07 0.09 -0.03 7 1 -0.20 -0.12 0.03 0.07 0.06 0.02 0.15 0.17 -0.42 8 1 0.16 0.20 0.05 -0.19 -0.06 -0.10 0.18 -0.30 0.20 9 1 0.16 0.20 -0.05 0.19 0.06 -0.10 0.18 -0.30 -0.20 10 1 -0.20 -0.12 -0.03 -0.07 -0.06 0.02 0.15 0.17 0.42 10 11 12 A B A Frequencies -- 1045.1801 1046.8779 1136.9247 Red. masses -- 1.3422 1.3379 1.6117 Frc consts -- 0.8639 0.8639 1.2274 IR Inten -- 18.0965 134.8533 0.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.02 -0.02 0.02 -0.12 0.07 -0.06 2 1 0.01 0.03 0.00 -0.03 -0.03 0.02 -0.18 0.58 0.11 3 6 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 0.12 -0.07 -0.06 4 1 -0.01 -0.03 0.00 -0.03 -0.03 -0.02 0.18 -0.58 0.11 5 6 0.10 0.05 0.04 0.09 0.06 0.05 -0.01 -0.02 0.05 6 6 -0.10 -0.05 0.04 0.09 0.06 -0.05 0.01 0.02 0.05 7 1 -0.39 -0.21 -0.18 -0.38 -0.20 -0.21 0.00 -0.04 -0.04 8 1 -0.41 -0.22 -0.19 -0.40 -0.26 -0.18 0.08 -0.25 0.12 9 1 0.41 0.22 -0.19 -0.40 -0.26 0.18 -0.08 0.25 0.12 10 1 0.39 0.21 -0.18 -0.38 -0.20 0.21 0.00 0.04 -0.04 13 14 15 B A B Frequencies -- 1259.4146 1286.0102 1328.6313 Red. masses -- 1.1425 1.3853 1.0874 Frc consts -- 1.0677 1.3498 1.1310 IR Inten -- 0.3131 0.2082 10.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 -0.06 0.08 -0.05 -0.01 0.03 0.03 2 1 -0.21 0.56 0.28 0.16 -0.48 -0.29 0.06 -0.12 -0.04 3 6 0.04 -0.03 -0.01 0.06 -0.08 -0.05 -0.01 0.03 -0.03 4 1 -0.21 0.56 -0.28 -0.16 0.48 -0.29 0.06 -0.12 0.04 5 6 -0.03 0.00 0.05 -0.03 0.01 0.06 0.00 0.02 -0.03 6 6 -0.03 0.00 -0.05 0.03 -0.01 0.06 0.00 0.02 0.03 7 1 -0.02 -0.01 0.05 -0.03 -0.02 0.08 -0.16 -0.08 0.46 8 1 0.05 -0.19 0.12 0.08 -0.32 0.16 0.17 -0.43 0.15 9 1 0.05 -0.19 -0.12 -0.08 0.32 0.16 0.17 -0.43 -0.15 10 1 -0.02 -0.01 -0.05 0.03 0.02 0.08 -0.16 -0.08 -0.46 16 17 18 A B A Frequencies -- 1350.5354 1778.2998 1789.4136 Red. masses -- 1.2731 8.4032 9.0943 Frc consts -- 1.3682 15.6569 17.1569 IR Inten -- 24.4817 2.3351 0.9378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.00 -0.02 0.27 0.33 -0.07 0.37 0.28 2 1 0.03 -0.09 -0.06 0.17 -0.19 0.06 0.08 0.04 0.20 3 6 0.04 -0.07 0.00 -0.02 0.27 -0.33 0.07 -0.37 0.28 4 1 -0.03 0.09 -0.06 0.17 -0.19 -0.06 -0.08 -0.04 0.20 5 6 -0.01 -0.03 0.06 0.00 -0.25 0.30 0.00 0.25 -0.29 6 6 0.01 0.03 0.06 0.00 -0.25 -0.30 0.00 -0.25 -0.29 7 1 0.19 0.07 -0.49 0.14 -0.17 -0.03 -0.08 0.18 -0.01 8 1 -0.16 0.39 -0.12 -0.13 0.07 0.16 0.10 -0.08 -0.18 9 1 0.16 -0.39 -0.12 -0.13 0.07 -0.16 -0.10 0.08 -0.18 10 1 -0.19 -0.07 -0.49 0.14 -0.17 0.03 0.08 -0.18 -0.01 19 20 21 B A B Frequencies -- 2721.4977 2723.5403 2746.4470 Red. masses -- 1.0803 1.0832 1.0829 Frc consts -- 4.7140 4.7341 4.8126 IR Inten -- 34.2819 0.0430 73.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 0.01 -0.04 2 1 0.19 -0.08 0.33 -0.17 0.07 -0.29 0.29 -0.11 0.50 3 6 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 0.04 4 1 0.19 -0.08 -0.33 0.17 -0.07 -0.29 0.29 -0.11 -0.50 5 6 0.03 -0.03 -0.03 0.03 -0.03 -0.03 -0.02 0.02 0.02 6 6 0.03 -0.03 0.03 -0.03 0.03 -0.03 -0.02 0.02 -0.02 7 1 -0.18 0.35 -0.02 -0.20 0.38 -0.02 0.14 -0.27 0.01 8 1 -0.20 0.05 0.38 -0.21 0.05 0.39 0.11 -0.02 -0.21 9 1 -0.20 0.05 -0.38 0.21 -0.05 0.39 0.11 -0.02 0.21 10 1 -0.18 0.35 0.02 0.20 -0.38 -0.02 0.14 -0.27 -0.01 22 23 24 A B A Frequencies -- 2752.5115 2784.5748 2790.6107 Red. masses -- 1.0854 1.0550 1.0545 Frc consts -- 4.8450 4.8197 4.8381 IR Inten -- 128.2877 140.8720 74.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 -0.12 0.53 0.02 -0.01 0.04 0.01 0.00 0.02 3 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.12 0.53 0.02 -0.01 -0.04 -0.01 0.00 0.02 5 6 0.02 -0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 6 6 -0.02 0.02 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 7 1 -0.12 0.22 -0.01 -0.24 0.44 0.01 0.24 -0.44 -0.01 8 1 -0.11 0.02 0.20 0.24 -0.08 -0.42 -0.24 0.08 0.43 9 1 0.11 -0.02 0.20 0.24 -0.08 0.42 0.24 -0.08 0.43 10 1 0.12 -0.22 -0.01 -0.24 0.44 -0.01 -0.24 0.44 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87779 322.62795 390.90704 X -0.29035 0.00000 0.95692 Y 0.95692 0.00000 0.29035 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03262 0.26846 0.22157 Rotational constants (GHZ): 21.51632 5.59388 4.61680 Zero-point vibrational energy 206183.7 (Joules/Mol) 49.27909 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.30 405.69 620.60 865.69 971.45 (Kelvin) 1317.06 1345.83 1399.99 1494.43 1503.78 1506.22 1635.78 1812.01 1850.28 1911.60 1943.12 2558.57 2574.56 3915.62 3918.56 3951.52 3960.25 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= 0.051969 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= 0.098421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.587 10.206 7.860 Vibration 1 0.599 1.964 3.939 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 0.124733D-23 -23.904020 -55.041040 Total V=0 0.165106D+13 12.217763 28.132439 Vib (Bot) 0.433851D-35 -35.362659 -81.425532 Vib (Bot) 1 0.263943D+01 0.421509 0.970561 Vib (Bot) 2 0.681135D+00 -0.166767 -0.383995 Vib (Bot) 3 0.403530D+00 -0.394124 -0.907505 Vib (Bot) 4 0.247741D+00 -0.606002 -1.395372 Vib (V=0) 0.574280D+01 0.759124 1.747947 Vib (V=0) 1 0.318637D+01 0.503296 1.158881 Vib (V=0) 2 0.134495D+01 0.128707 0.296359 Vib (V=0) 3 0.114252D+01 0.057865 0.133239 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184089D+05 4.265028 9.820589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025367 -0.000062834 -0.000016756 2 1 -0.000005874 0.000003956 -0.000015963 3 6 0.000025367 0.000062834 -0.000016756 4 1 0.000005874 -0.000003956 -0.000015963 5 6 -0.000008649 -0.000006903 0.000019535 6 6 0.000008649 0.000006903 0.000019535 7 1 -0.000009363 -0.000005124 0.000011428 8 1 -0.000007163 -0.000013303 0.000001756 9 1 0.000007163 0.000013303 0.000001756 10 1 0.000009363 0.000005124 0.000011428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062834 RMS 0.000020260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047868 RMS 0.000016217 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10478 Eigenvalues --- 0.10539 0.10952 0.11245 0.13353 0.14009 Eigenvalues --- 0.26892 0.26926 0.27507 0.27645 0.28096 Eigenvalues --- 0.28164 0.42697 0.77707 0.78870 Angle between quadratic step and forces= 48.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021952 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R2 2.77926 0.00003 0.00000 0.00012 0.00012 2.77938 R3 2.51986 -0.00005 0.00000 -0.00005 -0.00005 2.51982 R4 2.06701 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R5 2.51986 -0.00005 0.00000 -0.00005 -0.00005 2.51982 R6 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R7 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 R8 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 R9 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 A1 1.99609 0.00002 0.00000 0.00009 0.00009 1.99617 A2 2.12008 0.00000 0.00000 0.00005 0.00005 2.12013 A3 2.16693 -0.00002 0.00000 -0.00014 -0.00014 2.16680 A4 1.99609 0.00002 0.00000 0.00009 0.00009 1.99617 A5 2.16693 -0.00002 0.00000 -0.00014 -0.00014 2.16680 A6 2.12008 0.00000 0.00000 0.00005 0.00005 2.12013 A7 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A8 2.15494 -0.00001 0.00000 -0.00011 -0.00011 2.15483 A9 1.97689 0.00002 0.00000 0.00019 0.00019 1.97708 A10 2.15494 -0.00001 0.00000 -0.00011 -0.00011 2.15483 A11 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A12 1.97689 0.00002 0.00000 0.00019 0.00019 1.97708 D1 -0.75111 0.00000 0.00000 0.00009 0.00009 -0.75101 D2 2.37700 0.00000 0.00000 0.00010 0.00010 2.37710 D3 2.37700 0.00000 0.00000 0.00010 0.00010 2.37710 D4 -0.77808 0.00000 0.00000 0.00010 0.00010 -0.77798 D5 3.13205 0.00000 0.00000 -0.00002 -0.00002 3.13203 D6 -0.00167 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D7 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D8 -3.12886 0.00000 0.00000 -0.00007 -0.00007 -3.12893 D9 -3.12886 0.00000 0.00000 -0.00007 -0.00007 -3.12893 D10 0.00486 0.00000 0.00000 -0.00002 -0.00002 0.00484 D11 -0.00167 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D12 3.13205 0.00000 0.00000 -0.00002 -0.00002 3.13203 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.569763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4707 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3674 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4719 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1561 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3674 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1561 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4719 -DE/DX = 0.0 ! ! A7 A(3,5,7) 123.2627 -DE/DX = 0.0 ! ! A8 A(3,5,8) 123.4687 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.2673 -DE/DX = 0.0 ! ! A10 A(1,6,9) 123.4687 -DE/DX = 0.0 ! ! A11 A(1,6,10) 123.2627 -DE/DX = 0.0 ! ! A12 A(9,6,10) 113.2673 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0353 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 136.1921 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 136.1921 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -44.5806 -DE/DX = 0.0 ! ! D5 D(2,1,6,9) 179.4532 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -0.0959 -DE/DX = 0.0 ! ! D7 D(3,1,6,9) 0.2785 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -179.2707 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) -179.2707 -DE/DX = 0.0 ! ! D10 D(1,3,5,8) 0.2785 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -0.0959 -DE/DX = 0.0 ! ! D12 D(4,3,5,8) 179.4532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C4H6|FP1615|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.6819486483,1.3823511666,0.3814356138|H,-2.514 826146,0.8262091132,1.3083676288|C,-2.1244696901,2.7433183491,0.381435 6136|H,-2.2915921967,3.2994604044,1.3083676267|C,-1.4533821709,3.27746 93004,-0.6395556185|C,-3.3530361628,0.8482002133,-0.6395556203|H,-1.04 00818147,4.2752038279,-0.6196491185|H,-1.2622345513,2.754439934,-1.566 2359618|H,-3.5441837783,1.3712295778,-1.5662359656|H,-3.7663365192,-0. 1495343142,-0.6196491201||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 523|RMSD=3.757e-010|RMSF=2.026e-005|ZeroPoint=0.0785312|Thermal=0.0834 478|Dipole=0.,0.,0.0561892|DipoleDeriv=-0.0752858,0.0841041,0.0213507, 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:27:54 2018.