Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Ext ension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44434 1.39671 -0.00083 C 0.41634 0.29224 0.00063 C -1.65061 1.0457 0.00064 C -0.93862 1.87097 0.0002 H 1.17789 2.21744 -0.00272 H -2.61487 1.55605 0.00139 H -1.00028 2.97514 0.00052 Br -1.90683 -0.83308 -0.00018 Br 2.27829 -0.13194 0.00001 H -0.19232 -0.60646 0.00321 The following ModRedundant input section has been read: B 2 3 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 estimate D2E/DX2 ! ! R2 R(1,4) 1.462 estimate D2E/DX2 ! ! R3 R(1,5) 1.1008 estimate D2E/DX2 ! ! R4 R(2,3) 2.2 Frozen ! ! R5 R(2,9) 1.9097 estimate D2E/DX2 ! ! R6 R(2,10) 1.0854 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,6) 1.091 estimate D2E/DX2 ! ! R9 R(3,8) 1.8962 estimate D2E/DX2 ! ! R10 R(4,7) 1.1059 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.476 estimate D2E/DX2 ! ! A2 A(2,1,5) 139.6619 estimate D2E/DX2 ! ! A3 A(4,1,5) 112.862 estimate D2E/DX2 ! ! A4 A(1,2,9) 101.382 estimate D2E/DX2 ! ! A5 A(1,2,10) 147.3437 estimate D2E/DX2 ! ! A6 A(9,2,10) 111.2742 estimate D2E/DX2 ! ! A7 A(4,3,6) 102.8949 estimate D2E/DX2 ! ! A8 A(4,3,8) 146.9801 estimate D2E/DX2 ! ! A9 A(6,3,8) 110.125 estimate D2E/DX2 ! ! A10 A(1,4,3) 111.8576 estimate D2E/DX2 ! ! A11 A(1,4,7) 112.1241 estimate D2E/DX2 ! ! A12 A(3,4,7) 136.0184 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -179.9682 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -0.068 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 0.0284 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 179.9286 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.0831 estimate D2E/DX2 ! ! D6 D(2,1,4,7) 179.9061 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 179.9193 estimate D2E/DX2 ! ! D8 D(5,1,4,7) -0.0916 estimate D2E/DX2 ! ! D9 D(6,3,4,1) 179.9992 estimate D2E/DX2 ! ! D10 D(6,3,4,7) 0.0137 estimate D2E/DX2 ! ! D11 D(8,3,4,1) -0.0479 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 179.9666 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444337 1.396714 -0.000833 2 6 0 0.416341 0.292245 0.000630 3 6 0 -1.650615 1.045699 0.000641 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -2.614868 1.556046 0.001386 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -1.906834 -0.833084 -0.000184 9 35 0 2.278289 -0.131942 0.000007 10 1 0 -0.192316 -0.606458 0.003211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.104825 0.000000 3 C 2.124156 2.200000 0.000000 4 C 1.462017 2.080454 1.089953 0.000000 5 H 1.100768 2.070345 3.061605 2.144688 0.000000 6 H 3.063352 3.284117 1.090981 1.705571 3.849997 7 H 2.139703 3.033928 2.036092 1.105891 2.306197 8 Br 3.240371 2.581377 1.896174 2.872163 4.338341 9 Br 2.387503 1.909656 4.101600 3.789481 2.594312 10 H 2.101914 1.085420 2.203694 2.587395 3.138770 6 7 8 9 10 6 H 0.000000 7 H 2.149587 0.000000 8 Br 2.491838 3.914638 0.000000 9 Br 5.176127 4.516961 4.243448 0.000000 10 H 3.247335 3.671598 1.729434 2.515763 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571041 1.349873 -0.000833 2 6 0 0.441479 0.252672 0.000630 3 6 0 -1.547330 1.193225 0.000641 4 6 0 -0.762382 1.949436 0.000195 5 1 0 1.377042 2.099572 -0.002724 6 1 0 -2.460501 1.790181 0.001386 7 1 0 -0.722116 3.054594 0.000519 8 35 0 -1.975435 -0.653989 -0.000184 9 35 0 2.256465 -0.341137 0.000007 10 1 0 -0.247334 -0.586176 0.003211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4982952 0.6646516 0.5585341 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.8110247080 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.414148681036 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 1.0239 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26469 -1.08143 -0.99852 -0.96773 -0.83308 Alpha occ. eigenvalues -- -0.74000 -0.67556 -0.59966 -0.56556 -0.54687 Alpha occ. eigenvalues -- -0.47184 -0.46244 -0.44071 -0.41603 -0.37345 Alpha occ. eigenvalues -- -0.37176 -0.36030 Alpha virt. eigenvalues -- -0.03109 -0.00154 0.01673 0.06492 0.11408 Alpha virt. eigenvalues -- 0.16678 0.17113 0.17941 0.20944 0.22705 Alpha virt. eigenvalues -- 0.23605 4.11341 4.11478 4.11655 4.12443 Alpha virt. eigenvalues -- 4.13316 4.21015 4.21096 4.21142 4.21518 Alpha virt. eigenvalues -- 4.22391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116162 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.200434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.802654 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812877 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.801156 0.000000 0.000000 0.000000 8 Br 0.000000 7.000976 0.000000 0.000000 9 Br 0.000000 0.000000 7.195807 0.000000 10 H 0.000000 0.000000 0.000000 0.749448 Mulliken charges: 1 1 C -0.183935 2 C -0.116162 3 C -0.200434 4 C -0.136551 5 H 0.197346 6 H 0.187123 7 H 0.198844 8 Br -0.000976 9 Br -0.195807 10 H 0.250552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013411 2 C 0.134390 3 C -0.013311 4 C 0.062292 8 Br -0.000976 9 Br -0.195807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4108 Y= 2.4667 Z= 0.0016 Tot= 3.4492 N-N= 1.348110247080D+02 E-N=-2.291116857903D+02 KE=-1.734282761689D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021487546 0.564586561 -0.000765315 2 6 0.108183828 -0.542524106 0.000743962 3 6 -0.502916876 -0.410165377 0.000243748 4 6 0.413322361 0.479134054 -0.000281907 5 1 0.007302828 0.002269339 -0.000027501 6 1 -0.059239633 -0.016472999 0.000051896 7 1 -0.007364352 0.005703162 0.000010405 8 35 -0.067655968 -0.021237695 -0.000098187 9 35 0.054183240 -0.042130893 0.000001245 10 1 0.032697027 -0.019162046 0.000121654 ------------------------------------------------------------------- Cartesian Forces: Max 0.564586561 RMS 0.220750569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.659402703 RMS 0.154921392 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01268 0.04419 0.04432 0.05993 0.05993 Eigenvalues --- 0.06190 0.06190 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17787 0.18439 0.22000 0.22000 Eigenvalues --- 0.22000 0.33039 0.33597 0.34288 0.34700 Eigenvalues --- 0.35347 1.69062 1.845241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96482105D-01 EMin= 1.26838829D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.08933763 RMS(Int)= 0.00281109 Iteration 2 RMS(Cart)= 0.00261826 RMS(Int)= 0.00037417 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00037417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037417 Iteration 1 RMS(Cart)= 0.00022574 RMS(Int)= 0.00004595 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00004837 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00004897 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08782 0.51678 0.00000 0.14082 0.14106 2.22888 R2 2.76281 -0.03332 0.00000 -0.02215 -0.02128 2.74153 R3 2.08015 0.00656 0.00000 0.00515 0.00515 2.08530 R4 4.15740 0.25711 0.00000 0.00000 0.00000 4.15740 R5 3.60873 0.06219 0.00000 0.06228 0.06228 3.67101 R6 2.05115 -0.00247 0.00000 -0.00189 -0.00189 2.04925 R7 2.05971 0.65940 0.00000 0.16752 0.16783 2.22755 R8 2.06165 0.04465 0.00000 0.03455 0.03455 2.09620 R9 3.58325 0.03018 0.00000 0.02989 0.02989 3.61314 R10 2.08983 0.00610 0.00000 0.00483 0.00483 2.09466 A1 1.87581 -0.06739 0.00000 -0.05805 -0.05681 1.81900 A2 2.43756 0.02961 0.00000 0.02480 0.02418 2.46174 A3 1.96981 0.03779 0.00000 0.03325 0.03263 2.00245 A4 1.76945 0.04402 0.00000 0.04107 0.04107 1.81052 A5 2.57163 0.01678 0.00000 0.01956 0.01956 2.59119 A6 1.94210 -0.06079 0.00000 -0.06062 -0.06062 1.88148 A7 1.79586 -0.01854 0.00000 -0.01292 -0.01292 1.78294 A8 2.56529 0.12423 0.00000 0.11591 0.11591 2.68120 A9 1.92204 -0.10569 0.00000 -0.10300 -0.10300 1.81905 A10 1.95228 0.01322 0.00000 0.01703 0.01824 1.97052 A11 1.95693 0.00074 0.00000 -0.00092 -0.00152 1.95541 A12 2.37397 -0.01396 0.00000 -0.01611 -0.01672 2.35725 D1 -3.14104 -0.00005 0.00000 -0.00006 -0.00006 -3.14110 D2 -0.00119 -0.00006 0.00000 -0.00007 -0.00007 -0.00126 D3 0.00050 -0.00008 0.00000 -0.00010 -0.00010 0.00040 D4 3.14035 -0.00008 0.00000 -0.00010 -0.00010 3.14024 D5 -0.00145 -0.00014 0.00000 -0.00020 -0.00020 -0.00165 D6 3.13995 -0.00014 0.00000 -0.00020 -0.00020 3.13976 D7 3.14018 -0.00013 0.00000 -0.00018 -0.00018 3.14000 D8 -0.00160 -0.00012 0.00000 -0.00017 -0.00017 -0.00177 D9 3.14158 -0.00003 0.00000 -0.00003 -0.00003 3.14154 D10 0.00024 -0.00004 0.00000 -0.00005 -0.00005 0.00019 D11 -0.00084 -0.00014 0.00000 -0.00018 -0.00018 -0.00101 D12 3.14101 -0.00015 0.00000 -0.00019 -0.00019 3.14082 Item Value Threshold Converged? Maximum Force 0.644963 0.000450 NO RMS Force 0.149691 0.000300 NO Maximum Displacement 0.324563 0.001800 NO RMS Displacement 0.089325 0.001200 NO Predicted change in Energy=-1.803770D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487889 1.486312 -0.000973 2 6 0 0.442819 0.307705 0.000731 3 6 0 -1.650590 0.984194 0.000562 4 6 0 -0.903763 1.896193 0.000164 5 1 0 1.213918 2.317320 -0.002964 6 1 0 -2.637549 1.490526 0.001461 7 1 0 -1.012424 2.999301 0.000640 8 35 0 -2.078585 -0.879279 -0.000324 9 35 0 2.310879 -0.225305 0.000107 10 1 0 -0.159267 -0.594209 0.003445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.179470 0.000000 3 C 2.196637 2.200000 0.000000 4 C 1.450758 2.082445 1.178768 0.000000 5 H 1.103493 2.152478 3.159532 2.159150 0.000000 6 H 3.125441 3.299657 1.109262 1.780613 3.939214 7 H 2.130746 3.059808 2.113744 1.108447 2.328457 8 Br 3.490388 2.786828 1.911991 3.013876 4.588990 9 Br 2.500585 1.942613 4.141995 3.851581 2.769165 10 H 2.178852 1.084418 2.171499 2.599305 3.219112 6 7 8 9 10 6 H 0.000000 7 H 2.217529 0.000000 8 Br 2.434834 4.022447 0.000000 9 Br 5.237463 4.630597 4.437913 0.000000 10 H 3.238519 3.693400 1.940377 2.497543 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670061 1.475609 -0.000951 2 6 0 0.516257 0.306211 0.000753 3 6 0 -1.505671 1.173279 0.000583 4 6 0 -0.677753 2.012353 0.000186 5 1 0 1.469786 2.235960 -0.002943 6 1 0 -2.441610 1.768660 0.001482 7 1 0 -0.683998 3.120783 0.000662 8 35 0 -2.104058 -0.642661 -0.000303 9 35 0 2.327060 -0.397165 0.000128 10 1 0 -0.166608 -0.536197 0.003467 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2723288 0.6112983 0.5150776 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2712611494 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000003 0.000023 0.010405 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.248860031715 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0145 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014682851 0.303063466 -0.000444873 2 6 0.108462097 -0.303047496 0.000443155 3 6 -0.299379260 -0.182589949 0.000101538 4 6 0.195663739 0.242917868 -0.000144185 5 1 0.005623712 -0.008825875 -0.000009194 6 1 -0.037399089 -0.014212011 0.000039563 7 1 -0.011874744 -0.002634232 0.000013258 8 35 -0.020909563 0.001965398 -0.000052408 9 35 0.030218863 -0.028637980 -0.000000812 10 1 0.014911395 -0.007999190 0.000053958 ------------------------------------------------------------------- Cartesian Forces: Max 0.303063466 RMS 0.118356042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.317108420 RMS 0.080517171 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-01 DEPred=-1.80D-01 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9992D-01 Trust test= 9.16D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.550 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.83333. Iteration 1 RMS(Cart)= 0.14273457 RMS(Int)= 0.02364473 Iteration 2 RMS(Cart)= 0.02546237 RMS(Int)= 0.00167690 Iteration 3 RMS(Cart)= 0.00022371 RMS(Int)= 0.00166889 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00166889 Iteration 1 RMS(Cart)= 0.00091968 RMS(Int)= 0.00017017 Iteration 2 RMS(Cart)= 0.00009376 RMS(Int)= 0.00017779 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00017938 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00017955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22888 0.28884 0.25861 0.00000 0.25926 2.48813 R2 2.74153 0.01462 -0.03901 0.00000 -0.03555 2.70598 R3 2.08530 -0.00295 0.00944 0.00000 0.00944 2.09474 R4 4.15740 0.16509 0.00000 0.00000 0.00000 4.15740 R5 3.67101 0.03692 0.11418 0.00000 0.11418 3.78519 R6 2.04925 -0.00163 -0.00347 0.00000 -0.00347 2.04578 R7 2.22755 0.31711 0.30770 0.00000 0.30904 2.53659 R8 2.09620 0.02679 0.06333 0.00000 0.06333 2.15954 R9 3.61314 0.00277 0.05480 0.00000 0.05480 3.66794 R10 2.09466 -0.00146 0.00886 0.00000 0.00886 2.10352 A1 1.81900 -0.01987 -0.10415 0.00000 -0.09851 1.72049 A2 2.46174 -0.00053 0.04432 0.00000 0.04150 2.50324 A3 2.00245 0.02041 0.05982 0.00000 0.05701 2.05945 A4 1.81052 0.03560 0.07529 0.00000 0.07529 1.88581 A5 2.59119 -0.00054 0.03585 0.00000 0.03585 2.62704 A6 1.88148 -0.03506 -0.11114 0.00000 -0.11114 1.77034 A7 1.78294 0.01645 -0.02368 0.00000 -0.02368 1.75926 A8 2.68120 0.02938 0.21251 0.00000 0.21251 2.89371 A9 1.81905 -0.04584 -0.18883 0.00000 -0.18883 1.63022 A10 1.97052 -0.00042 0.03344 0.00000 0.03883 2.00935 A11 1.95541 0.01286 -0.00279 0.00000 -0.00548 1.94993 A12 2.35725 -0.01244 -0.03065 0.00000 -0.03334 2.32391 D1 -3.14110 -0.00005 -0.00012 0.00000 -0.00012 -3.14122 D2 -0.00126 -0.00003 -0.00013 0.00000 -0.00013 -0.00138 D3 0.00040 -0.00005 -0.00018 0.00000 -0.00018 0.00022 D4 3.14024 -0.00003 -0.00019 0.00000 -0.00019 3.14006 D5 -0.00165 -0.00007 -0.00037 0.00000 -0.00038 -0.00203 D6 3.13976 -0.00007 -0.00036 0.00000 -0.00036 3.13940 D7 3.14000 -0.00007 -0.00033 0.00000 -0.00034 3.13966 D8 -0.00177 -0.00007 -0.00032 0.00000 -0.00032 -0.00209 D9 3.14154 -0.00002 -0.00006 0.00000 -0.00006 3.14148 D10 0.00019 -0.00003 -0.00009 0.00000 -0.00009 0.00010 D11 -0.00101 -0.00005 -0.00033 0.00000 -0.00033 -0.00134 D12 3.14082 -0.00006 -0.00036 0.00000 -0.00036 3.14046 Item Value Threshold Converged? Maximum Force 0.308672 0.000450 NO RMS Force 0.075749 0.000300 NO Maximum Displacement 0.588202 0.001800 NO RMS Displacement 0.160239 0.001200 NO Predicted change in Energy=-4.524310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562512 1.647887 -0.001244 2 6 0 0.491339 0.333151 0.000891 3 6 0 -1.643930 0.862891 0.000325 4 6 0 -0.839802 1.937675 0.000096 5 1 0 1.270186 2.501083 -0.003373 6 1 0 -2.671008 1.363938 0.001556 7 1 0 -1.033994 3.033739 0.000911 8 35 0 -2.389849 -0.929048 -0.000448 9 35 0 2.359478 -0.389487 0.000343 10 1 0 -0.091608 -0.579069 0.003791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316663 0.000000 3 C 2.341924 2.200000 0.000000 4 C 1.431944 2.084811 1.342305 0.000000 5 H 1.108490 2.303595 3.343017 2.183917 0.000000 6 H 3.245965 3.326103 1.142777 1.918982 4.101967 7 H 2.114101 3.101583 2.254907 1.113134 2.364949 8 Br 3.918805 3.145535 1.940990 3.258948 5.016140 9 Br 2.716613 2.003035 4.194726 3.956144 3.089008 10 H 2.321042 1.082581 2.118717 2.625606 3.367770 6 7 8 9 10 6 H 0.000000 7 H 2.338387 0.000000 8 Br 2.310160 4.188320 0.000000 9 Br 5.327316 4.820180 4.779878 0.000000 10 H 3.229332 3.733696 2.324739 2.458410 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836107 1.695740 -0.001240 2 6 0 0.651765 0.392047 0.000895 3 6 0 -1.429836 1.104040 0.000329 4 6 0 -0.535976 2.105437 0.000100 5 1 0 1.614754 2.484697 -0.003369 6 1 0 -2.409855 1.691834 0.001560 7 1 0 -0.634876 3.214169 0.000914 8 35 0 -2.327580 -0.616860 -0.000444 9 35 0 2.450589 -0.489077 0.000347 10 1 0 -0.007714 -0.466476 0.003794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9475459 0.5309529 0.4499091 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.3055062623 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.000022 0.000032 0.015584 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.172417932263 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002553669 0.014469635 -0.000021022 2 6 0.120113816 -0.044675947 0.000040840 3 6 -0.115168128 0.051452377 0.000038749 4 6 -0.008702383 0.005117039 -0.000069418 5 1 0.002666210 -0.023399653 0.000020925 6 1 -0.004441024 -0.007691407 0.000019419 7 1 -0.017507087 -0.014629317 0.000011513 8 35 0.024376370 0.018843360 -0.000037867 9 35 0.000021974 -0.005897446 -0.000009261 10 1 0.001193920 0.006411359 0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.120113816 RMS 0.034074805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088624908 RMS 0.023287953 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01268 0.04313 0.04515 0.05993 0.05993 Eigenvalues --- 0.06190 0.06190 0.15861 0.16000 0.16000 Eigenvalues --- 0.16286 0.17955 0.18574 0.21940 0.22000 Eigenvalues --- 0.25604 0.33060 0.33621 0.34880 0.35139 Eigenvalues --- 0.35355 1.02115 1.780361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09795963D-02 EMin= 1.26839236D-02 Quartic linear search produced a step of -0.13873. Iteration 1 RMS(Cart)= 0.15970602 RMS(Int)= 0.01388541 Iteration 2 RMS(Cart)= 0.01404764 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00003088 RMS(Int)= 0.00001387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001387 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 0.02088 -0.03597 0.05118 0.01521 2.50334 R2 2.70598 0.04112 0.00493 0.07223 0.07714 2.78312 R3 2.09474 -0.01631 -0.00131 -0.03950 -0.04081 2.05393 R4 4.15740 0.08862 0.00000 0.00000 0.00000 4.15740 R5 3.78519 0.00215 -0.01584 0.02420 0.00836 3.79355 R6 2.04578 -0.00605 0.00048 -0.01417 -0.01369 2.03210 R7 2.53659 -0.02752 -0.04287 0.03193 -0.01095 2.52564 R8 2.15954 0.00062 -0.00879 0.01109 0.00230 2.16183 R9 3.66794 -0.02676 -0.00760 -0.10950 -0.11710 3.55084 R10 2.10352 -0.01135 -0.00123 -0.02771 -0.02894 2.07458 A1 1.72049 0.03148 0.01367 0.04637 0.06000 1.78049 A2 2.50324 -0.03353 -0.00576 -0.11042 -0.11615 2.38709 A3 2.05945 0.00206 -0.00791 0.06404 0.05615 2.11561 A4 1.88581 0.01553 -0.01045 0.06915 0.05870 1.94451 A5 2.62704 -0.01027 -0.00497 -0.04040 -0.04537 2.58167 A6 1.77034 -0.00526 0.01542 -0.02875 -0.01334 1.75700 A7 1.75926 0.03142 0.00329 0.13009 0.13338 1.89264 A8 2.89371 -0.04370 -0.02948 -0.14456 -0.17404 2.71966 A9 1.63022 0.01228 0.02620 0.01447 0.04067 1.67089 A10 2.00935 -0.00967 -0.00539 -0.08879 -0.09422 1.91513 A11 1.94993 0.02565 0.00076 0.14626 0.14704 2.09697 A12 2.32391 -0.01598 0.00463 -0.05747 -0.05282 2.27109 D1 -3.14122 -0.00004 0.00002 -0.00050 -0.00048 3.14149 D2 -0.00138 -0.00002 0.00002 -0.00021 -0.00018 -0.00157 D3 0.00022 -0.00003 0.00002 -0.00022 -0.00020 0.00002 D4 3.14006 0.00000 0.00003 0.00007 0.00009 3.14014 D5 -0.00203 -0.00002 0.00005 -0.00022 -0.00016 -0.00219 D6 3.13940 -0.00002 0.00005 -0.00026 -0.00020 3.13920 D7 3.13966 -0.00003 0.00005 -0.00040 -0.00036 3.13931 D8 -0.00209 -0.00003 0.00004 -0.00043 -0.00040 -0.00249 D9 3.14148 -0.00002 0.00001 -0.00020 -0.00019 3.14129 D10 0.00010 -0.00002 0.00001 -0.00018 -0.00017 -0.00007 D11 -0.00134 0.00000 0.00005 -0.00006 -0.00002 -0.00136 D12 3.14046 -0.00001 0.00005 -0.00005 0.00000 3.14046 Item Value Threshold Converged? Maximum Force 0.043700 0.000450 NO RMS Force 0.017139 0.000300 NO Maximum Displacement 0.708241 0.001800 NO RMS Displacement 0.160039 0.001200 NO Predicted change in Energy=-1.749054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543052 1.645460 -0.001210 2 6 0 0.458513 0.323451 0.001187 3 6 0 -1.649206 0.953943 0.000394 4 6 0 -0.874947 2.043338 0.000157 5 1 0 1.336514 2.388256 -0.003724 6 1 0 -2.743431 1.287694 0.001784 7 1 0 -1.149337 3.106312 0.000997 8 35 0 -2.015063 -0.889119 -0.001058 9 35 0 2.276829 -0.527205 -0.000170 10 1 0 -0.169599 -0.549371 0.004492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324711 0.000000 3 C 2.298738 2.200000 0.000000 4 C 1.472763 2.176265 1.336510 0.000000 5 H 1.086892 2.243731 3.312371 2.238201 0.000000 6 H 3.305901 3.343982 1.143993 2.015499 4.225781 7 H 2.235683 3.213954 2.209652 1.097818 2.587486 8 Br 3.601117 2.754798 1.879024 3.146295 4.687672 9 Br 2.779650 2.007459 4.196135 4.067110 3.063351 10 H 2.307637 1.075339 2.109314 2.686946 3.301227 6 7 8 9 10 6 H 0.000000 7 H 2.418369 0.000000 8 Br 2.295439 4.088148 0.000000 9 Br 5.338247 4.994103 4.307125 0.000000 10 H 3.162187 3.784696 1.876486 2.446533 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588474 1.777819 -0.001251 2 6 0 0.490669 0.456726 0.001410 3 6 0 -1.610615 1.108342 0.000745 4 6 0 -0.825460 2.189911 0.000207 5 1 0 1.389351 2.512613 -0.004002 6 1 0 -2.701435 1.453060 0.002201 7 1 0 -1.089167 3.255586 0.000875 8 35 0 -1.994954 -0.730955 -0.000308 9 35 0 2.300355 -0.412139 0.000002 10 1 0 -0.146172 -0.409747 0.004958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7151523 0.6408916 0.5185029 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6487395513 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 -0.000033 -0.000048 -0.032451 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.161515187437 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022812843 0.009508285 0.000036255 2 6 0.127793411 -0.017250251 -0.000003210 3 6 -0.117163921 0.053169386 0.000020022 4 6 0.020135315 -0.010949094 -0.000071296 5 1 0.000914021 -0.010557919 0.000005819 6 1 0.005618583 -0.000518630 0.000007748 7 1 -0.004445492 -0.010555322 0.000005014 8 35 -0.022308783 -0.010671824 -0.000125543 9 35 -0.005109941 0.000531195 -0.000007793 10 1 0.017379649 -0.002705827 0.000132984 ------------------------------------------------------------------- Cartesian Forces: Max 0.127793411 RMS 0.034419926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138826149 RMS 0.029082322 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.09D-02 DEPred=-1.75D-02 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 8.4853D-01 1.0888D+00 Trust test= 6.23D-01 RLast= 3.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01268 0.04030 0.04147 0.05993 0.05993 Eigenvalues --- 0.06190 0.06190 0.12402 0.15999 0.16250 Eigenvalues --- 0.16350 0.18300 0.18646 0.21823 0.22607 Eigenvalues --- 0.31238 0.32439 0.33370 0.34952 0.35221 Eigenvalues --- 0.54743 1.10991 1.792261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.73015888D-03 EMin= 1.26837954D-02 Quartic linear search produced a step of -0.27321. Iteration 1 RMS(Cart)= 0.07075107 RMS(Int)= 0.00307201 Iteration 2 RMS(Cart)= 0.00304311 RMS(Int)= 0.00002863 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00002862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002862 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50334 -0.02077 -0.00416 0.00587 0.00170 2.50504 R2 2.78312 -0.01950 -0.02107 -0.02413 -0.04525 2.73787 R3 2.05393 -0.00655 0.01115 -0.03989 -0.02874 2.02519 R4 4.15740 0.13883 0.00000 0.00000 0.00000 4.15740 R5 3.79355 -0.00485 -0.00228 -0.00838 -0.01067 3.78288 R6 2.03210 -0.00795 0.00374 -0.02499 -0.02125 2.01085 R7 2.52564 -0.00129 0.00299 0.00104 0.00402 2.52966 R8 2.16183 -0.00553 -0.00063 -0.00778 -0.00840 2.15343 R9 3.55084 0.01481 0.03199 -0.02816 0.00383 3.55467 R10 2.07458 -0.00911 0.00791 -0.03785 -0.02995 2.04463 A1 1.78049 0.02088 -0.01639 0.01390 -0.00258 1.77791 A2 2.38709 -0.01900 0.03173 -0.10892 -0.07714 2.30995 A3 2.11561 -0.00188 -0.01534 0.09502 0.07972 2.19533 A4 1.94451 -0.00637 -0.01604 0.02323 0.00719 1.95171 A5 2.58167 0.01912 0.01240 0.04761 0.06001 2.64168 A6 1.75700 -0.01276 0.00364 -0.07085 -0.06720 1.68980 A7 1.89264 -0.02509 -0.03644 0.01313 -0.02331 1.86932 A8 2.71966 0.04770 0.04755 0.03886 0.08641 2.80608 A9 1.67089 -0.02262 -0.01111 -0.05199 -0.06310 1.60779 A10 1.91513 0.04703 0.02574 -0.00479 0.02087 1.93599 A11 2.09697 -0.01632 -0.04017 0.10956 0.06943 2.16640 A12 2.27109 -0.03072 0.01443 -0.10477 -0.09029 2.18079 D1 3.14149 0.00000 0.00013 -0.00054 -0.00042 3.14107 D2 -0.00157 -0.00006 0.00005 -0.00087 -0.00083 -0.00240 D3 0.00002 -0.00006 0.00006 -0.00085 -0.00078 -0.00077 D4 3.14014 -0.00012 -0.00002 -0.00119 -0.00120 3.13895 D5 -0.00219 -0.00020 0.00004 -0.00548 -0.00547 -0.00766 D6 3.13920 -0.00014 0.00005 -0.00481 -0.00475 3.13445 D7 3.13931 -0.00016 0.00010 -0.00524 -0.00515 3.13416 D8 -0.00249 -0.00009 0.00011 -0.00458 -0.00443 -0.00692 D9 3.14129 0.00002 0.00005 0.00001 0.00004 3.14134 D10 -0.00007 -0.00006 0.00005 -0.00077 -0.00070 -0.00078 D11 -0.00136 -0.00007 0.00000 -0.00076 -0.00078 -0.00214 D12 3.14046 -0.00015 0.00000 -0.00154 -0.00152 3.13894 Item Value Threshold Converged? Maximum Force 0.047704 0.000450 NO RMS Force 0.014900 0.000300 NO Maximum Displacement 0.288273 0.001800 NO RMS Displacement 0.070910 0.001200 NO Predicted change in Energy=-7.012735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543359 1.666842 -0.002539 2 6 0 0.478514 0.342833 0.003562 3 6 0 -1.637386 0.945286 -0.000938 4 6 0 -0.858214 2.033787 0.000967 5 1 0 1.369738 2.349168 -0.008390 6 1 0 -2.718094 1.306704 0.002279 7 1 0 -1.218563 3.053983 0.004168 8 35 0 -2.167611 -0.859482 -0.006730 9 35 0 2.298204 -0.491414 -0.000370 10 1 0 -0.076621 -0.564950 0.010839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325610 0.000000 3 C 2.297018 2.200000 0.000000 4 C 1.448816 2.155499 1.338636 0.000000 5 H 1.071684 2.195406 3.318695 2.250183 0.000000 6 H 3.281280 3.338765 1.139546 1.996949 4.218675 7 H 2.242448 3.198501 2.149894 1.081971 2.682578 8 Br 3.705629 2.906483 1.881052 3.175781 4.775801 9 Br 2.781646 2.001813 4.189627 4.042229 2.988481 10 H 2.316343 1.064094 2.171851 2.713746 3.253369 6 7 8 9 10 6 H 0.000000 7 H 2.302517 0.000000 8 Br 2.235055 4.026912 0.000000 9 Br 5.328835 4.993747 4.480962 0.000000 10 H 3.237366 3.794832 2.111704 2.375990 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660619 1.764377 -0.003631 2 6 0 0.560933 0.442547 0.004607 3 6 0 -1.538369 1.100514 0.001570 4 6 0 -0.730798 2.168117 0.000894 5 1 0 1.504675 2.424692 -0.011484 6 1 0 -2.609180 1.490276 0.005451 7 1 0 -1.064149 3.197454 0.002915 8 35 0 -2.115950 -0.689669 -0.000807 9 35 0 2.358014 -0.439345 -0.000092 10 1 0 -0.017909 -0.450287 0.013929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7971562 0.5972002 0.4921301 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.2688962396 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000006 -0.000011 0.011228 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.155746722299 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012215619 -0.002030991 0.000218048 2 6 0.117036814 -0.027162691 -0.000025596 3 6 -0.113176998 0.046296628 0.000068390 4 6 0.003547907 -0.012710561 -0.000327614 5 1 0.003195035 0.000230806 -0.000038081 6 1 0.001521636 0.003191084 0.000048676 7 1 -0.000416245 0.000572037 0.000036742 8 35 0.002884548 -0.007127474 -0.000237417 9 35 0.000820900 -0.000148488 -0.000026539 10 1 -0.003197979 -0.001110350 0.000283393 ------------------------------------------------------------------- Cartesian Forces: Max 0.117036814 RMS 0.031522569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103603846 RMS 0.019022861 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.77D-03 DEPred=-7.01D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.4270D+00 6.7368D-01 Trust test= 8.23D-01 RLast= 2.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01267 0.03754 0.03850 0.05992 0.05993 Eigenvalues --- 0.06189 0.06190 0.09213 0.16011 0.16288 Eigenvalues --- 0.16712 0.18307 0.19569 0.22273 0.22566 Eigenvalues --- 0.31537 0.33286 0.34356 0.34942 0.36009 Eigenvalues --- 0.63975 1.07124 1.801951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.97048767D-04 EMin= 1.26744480D-02 Quartic linear search produced a step of -0.09223. Iteration 1 RMS(Cart)= 0.01502931 RMS(Int)= 0.00016611 Iteration 2 RMS(Cart)= 0.00018685 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50504 -0.00068 -0.00016 -0.00470 -0.00485 2.50019 R2 2.73787 0.00627 0.00417 -0.02250 -0.01833 2.71954 R3 2.02519 0.00261 0.00265 0.00314 0.00579 2.03098 R4 4.15740 0.10360 0.00000 0.00000 0.00000 4.15740 R5 3.78288 0.00081 0.00098 0.00483 0.00581 3.78869 R6 2.01085 0.00262 0.00196 0.00354 0.00550 2.01635 R7 2.52966 -0.00606 -0.00037 -0.00807 -0.00844 2.52122 R8 2.15343 -0.00043 0.00078 -0.00214 -0.00137 2.15206 R9 3.55467 0.00603 -0.00035 0.03358 0.03323 3.58790 R10 2.04463 0.00068 0.00276 -0.00242 0.00034 2.04497 A1 1.77791 0.02144 0.00024 0.00336 0.00360 1.78151 A2 2.30995 -0.01260 0.00711 -0.02171 -0.01460 2.29535 A3 2.19533 -0.00884 -0.00735 0.01835 0.01100 2.20633 A4 1.95171 0.00092 -0.00066 0.00502 0.00436 1.95606 A5 2.64168 -0.00262 -0.00553 -0.00302 -0.00855 2.63313 A6 1.68980 0.00170 0.00620 -0.00200 0.00419 1.69399 A7 1.86932 0.00062 0.00215 -0.00818 -0.00603 1.86329 A8 2.80608 -0.00880 -0.00797 -0.01694 -0.02491 2.78116 A9 1.60779 0.00818 0.00582 0.02513 0.03095 1.63873 A10 1.93599 0.01983 -0.00192 0.00755 0.00563 1.94162 A11 2.16640 -0.00971 -0.00640 0.00678 0.00037 2.16677 A12 2.18079 -0.01012 0.00833 -0.01433 -0.00600 2.17479 D1 3.14107 -0.00001 0.00004 -0.00028 -0.00025 3.14083 D2 -0.00240 -0.00009 0.00008 -0.00158 -0.00151 -0.00391 D3 -0.00077 -0.00007 0.00007 -0.00104 -0.00096 -0.00173 D4 3.13895 -0.00016 0.00011 -0.00234 -0.00222 3.13672 D5 -0.00766 -0.00024 0.00050 -0.00975 -0.00924 -0.01690 D6 3.13445 -0.00018 0.00044 -0.00887 -0.00844 3.12601 D7 3.13416 -0.00018 0.00047 -0.00905 -0.00857 3.12559 D8 -0.00692 -0.00012 0.00041 -0.00817 -0.00776 -0.01469 D9 3.14134 -0.00001 0.00000 -0.00017 -0.00017 3.14116 D10 -0.00078 -0.00007 0.00007 -0.00105 -0.00098 -0.00176 D11 -0.00214 -0.00008 0.00007 -0.00138 -0.00131 -0.00344 D12 3.13894 -0.00015 0.00014 -0.00226 -0.00212 3.13682 Item Value Threshold Converged? Maximum Force 0.009981 0.000450 NO RMS Force 0.003329 0.000300 NO Maximum Displacement 0.049521 0.001800 NO RMS Displacement 0.015127 0.001200 NO Predicted change in Energy=-5.073331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534410 1.666995 -0.005117 2 6 0 0.474017 0.345390 0.007276 3 6 0 -1.640721 0.951836 -0.002897 4 6 0 -0.857630 2.032000 0.002333 5 1 0 1.370834 2.341786 -0.016885 6 1 0 -2.716304 1.325987 0.004004 7 1 0 -1.218014 3.052351 0.009862 8 35 0 -2.141406 -0.879539 -0.016904 9 35 0 2.295547 -0.492193 -0.000649 10 1 0 -0.087408 -0.561855 0.021825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323041 0.000000 3 C 2.289684 2.200000 0.000000 4 C 1.439117 2.148944 1.334172 0.000000 5 H 1.074750 2.188712 3.316869 2.249975 0.000000 6 H 3.268564 3.337624 1.138822 1.988248 4.211530 7 H 2.233926 3.192274 2.142664 1.082151 2.684726 8 Br 3.693908 2.888161 1.898635 3.182061 4.765790 9 Br 2.786344 2.004888 4.192783 4.039069 2.981072 10 H 2.314120 1.067007 2.169021 2.705865 3.249476 6 7 8 9 10 6 H 0.000000 7 H 2.285879 0.000000 8 Br 2.279318 4.038951 0.000000 9 Br 5.331458 4.990893 4.453858 0.000000 10 H 3.236566 3.786938 2.078781 2.384078 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648778 1.770234 -0.008086 2 6 0 0.550463 0.450972 0.009795 3 6 0 -1.545993 1.117929 0.003426 4 6 0 -0.732166 2.175142 0.002004 5 1 0 1.504211 2.420644 -0.025035 6 1 0 -2.610351 1.522877 0.011998 7 1 0 -1.063050 3.205455 0.006497 8 35 0 -2.099148 -0.698332 -0.001744 9 35 0 2.347133 -0.438666 -0.000140 10 1 0 -0.036759 -0.439691 0.029646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7639671 0.6040806 0.4957389 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3423274050 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000003 -0.000948 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.155179502289 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002232038 -0.000040727 0.000408714 2 6 0.118077260 -0.032433603 0.000018473 3 6 -0.118234182 0.036804952 0.000092850 4 6 0.000597342 -0.005608536 -0.000699692 5 1 0.001882423 0.000424228 -0.000075998 6 1 0.001166701 -0.000839056 0.000067592 7 1 -0.000534303 0.001409045 0.000086097 8 35 0.000816400 0.000559988 -0.000482660 9 35 -0.000695369 0.000487709 -0.000048058 10 1 -0.000844235 -0.000763998 0.000632682 ------------------------------------------------------------------- Cartesian Forces: Max 0.118234182 RMS 0.031820998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108728311 RMS 0.019690959 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -5.67D-04 DEPred=-5.07D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.4270D+00 1.9160D-01 Trust test= 1.12D+00 RLast= 6.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01226 0.03740 0.03799 0.05955 0.05993 Eigenvalues --- 0.06162 0.06190 0.09291 0.15734 0.16277 Eigenvalues --- 0.16958 0.18240 0.20450 0.22065 0.22714 Eigenvalues --- 0.30788 0.33170 0.33411 0.35059 0.36011 Eigenvalues --- 0.63089 1.04518 1.795591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32800264D-04 EMin= 1.22578175D-02 Quartic linear search produced a step of 0.13254. Iteration 1 RMS(Cart)= 0.02313308 RMS(Int)= 0.00023757 Iteration 2 RMS(Cart)= 0.00025535 RMS(Int)= 0.00004374 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004374 Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50019 0.00219 -0.00064 -0.00130 -0.00197 2.49822 R2 2.71954 0.01189 -0.00243 -0.00310 -0.00562 2.71392 R3 2.03098 0.00173 0.00077 0.00507 0.00584 2.03682 R4 4.15740 0.10873 0.00000 0.00000 0.00000 4.15740 R5 3.78869 -0.00084 0.00077 -0.00515 -0.00438 3.78431 R6 2.01635 0.00110 0.00073 0.00291 0.00364 2.01999 R7 2.52122 0.00158 -0.00112 -0.00260 -0.00375 2.51747 R8 2.15206 -0.00138 -0.00018 -0.00473 -0.00491 2.14715 R9 3.58790 -0.00075 0.00440 -0.00375 0.00066 3.58856 R10 2.04497 0.00151 0.00004 0.00431 0.00436 2.04932 A1 1.78151 0.01961 0.00048 -0.00323 -0.00290 1.77861 A2 2.29535 -0.01067 -0.00193 -0.00646 -0.00833 2.28703 A3 2.20633 -0.00894 0.00146 0.00969 0.01122 2.21755 A4 1.95606 -0.00017 0.00058 -0.00062 -0.00004 1.95602 A5 2.63313 -0.00024 -0.00113 0.00049 -0.00064 2.63248 A6 1.69399 0.00041 0.00056 0.00012 0.00068 1.69467 A7 1.86329 0.00136 -0.00080 0.00694 0.00614 1.86943 A8 2.78116 -0.00183 -0.00330 -0.00556 -0.00887 2.77229 A9 1.63873 0.00048 0.00410 -0.00138 0.00272 1.64145 A10 1.94162 0.02029 0.00075 0.00480 0.00540 1.94702 A11 2.16677 -0.01011 0.00005 -0.00023 -0.00011 2.16666 A12 2.17479 -0.01018 -0.00080 -0.00457 -0.00529 2.16950 D1 3.14083 -0.00001 -0.00003 -0.00030 -0.00035 3.14048 D2 -0.00391 -0.00023 -0.00020 -0.00440 -0.00461 -0.00852 D3 -0.00173 -0.00016 -0.00013 -0.00300 -0.00312 -0.00485 D4 3.13672 -0.00038 -0.00029 -0.00709 -0.00738 3.12935 D5 -0.01690 -0.00056 -0.00123 -0.03339 -0.03462 -0.05153 D6 3.12601 -0.00041 -0.00112 -0.03067 -0.03180 3.09421 D7 3.12559 -0.00042 -0.00114 -0.03087 -0.03199 3.09359 D8 -0.01469 -0.00027 -0.00103 -0.02815 -0.02917 -0.04386 D9 3.14116 0.00000 -0.00002 -0.00012 -0.00015 3.14102 D10 -0.00176 -0.00016 -0.00013 -0.00284 -0.00297 -0.00473 D11 -0.00344 -0.00023 -0.00017 -0.00426 -0.00444 -0.00788 D12 3.13682 -0.00038 -0.00028 -0.00699 -0.00726 3.12956 Item Value Threshold Converged? Maximum Force 0.002605 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.076309 0.001800 NO RMS Displacement 0.023171 0.001200 NO Predicted change in Energy=-6.460333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533011 1.668153 -0.014978 2 6 0 0.472139 0.348045 0.021057 3 6 0 -1.642541 0.953970 -0.010281 4 6 0 -0.856732 2.029571 0.007355 5 1 0 1.377584 2.336950 -0.048828 6 1 0 -2.716549 1.324249 0.009756 7 1 0 -1.219590 3.051236 0.031391 8 35 0 -2.133766 -0.879853 -0.054171 9 35 0 2.290798 -0.489990 -0.000660 10 1 0 -0.091027 -0.559574 0.062206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322001 0.000000 3 C 2.289783 2.200000 0.000000 4 C 1.436143 2.143272 1.332188 0.000000 5 H 1.077840 2.186426 3.321938 2.256060 0.000000 6 H 3.267801 3.334791 1.136222 1.989072 4.217929 7 H 2.233088 3.188933 2.139895 1.084455 2.694801 8 Br 3.688572 2.881689 1.898983 3.177947 4.762082 9 Br 2.783451 2.002572 4.190020 4.031773 2.971172 10 H 2.314767 1.068935 2.168702 2.700553 3.249461 6 7 8 9 10 6 H 0.000000 7 H 2.285573 0.000000 8 Br 2.280742 4.036893 0.000000 9 Br 5.325889 4.986394 4.442029 0.000000 10 H 3.231858 3.783194 2.070967 2.383670 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647376 1.770184 -0.024919 2 6 0 0.548386 0.452981 0.028623 3 6 0 -1.547925 1.120171 0.010338 4 6 0 -0.730931 2.172421 0.006457 5 1 0 1.510711 2.413470 -0.075645 6 1 0 -2.610413 1.521982 0.036198 7 1 0 -1.063563 3.204500 0.020971 8 35 0 -2.092865 -0.698877 -0.005218 9 35 0 2.341505 -0.438190 -0.000252 10 1 0 -0.040570 -0.437160 0.086938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7647018 0.6070602 0.4977990 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4171065004 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000004 -0.000145 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.155026663091 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001056875 0.001188260 0.001178004 2 6 0.117841065 -0.034981505 0.000158832 3 6 -0.118321815 0.033960648 0.000210930 4 6 -0.000781014 -0.000783044 -0.002080988 5 1 0.000166298 0.000224460 -0.000179581 6 1 0.000385614 -0.000482500 0.000215648 7 1 -0.000083618 0.000795783 0.000228816 8 35 -0.000025646 0.000269651 -0.001471542 9 35 -0.000040334 0.000006509 -0.000147011 10 1 -0.000197425 -0.000198264 0.001886892 ------------------------------------------------------------------- Cartesian Forces: Max 0.118321815 RMS 0.031770149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110172964 RMS 0.019945430 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.53D-04 DEPred=-6.46D-05 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 1.4270D+00 2.0776D-01 Trust test= 2.37D+00 RLast= 6.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- -0.69866 0.00137 0.03647 0.03752 0.05177 Eigenvalues --- 0.05993 0.06099 0.06190 0.10462 0.16227 Eigenvalues --- 0.16586 0.17033 0.18575 0.21183 0.22568 Eigenvalues --- 0.26339 0.32622 0.33279 0.34792 0.35626 Eigenvalues --- 0.59793 0.92098 1.786381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-6.98666976D-01 EMin=-6.98664464D-01 I= 1 Eig= -6.99D-01 Dot1= 7.95D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.95D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.72D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12226862 RMS(Int)= 0.02358484 Iteration 2 RMS(Cart)= 0.01526362 RMS(Int)= 0.00233314 Iteration 3 RMS(Cart)= 0.00279009 RMS(Int)= 0.00095660 Iteration 4 RMS(Cart)= 0.00001248 RMS(Int)= 0.00095621 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095621 Iteration 1 RMS(Cart)= 0.00014745 RMS(Int)= 0.00002596 Iteration 2 RMS(Cart)= 0.00001354 RMS(Int)= 0.00002702 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002722 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49822 0.00429 0.00000 0.13511 0.13524 2.63346 R2 2.71392 0.01335 0.00000 0.13137 0.13192 2.84583 R3 2.03682 0.00028 0.00000 -0.18603 -0.18603 1.85079 R4 4.15740 0.11017 0.00000 0.00000 0.00000 4.15740 R5 3.78431 -0.00004 0.00000 0.11014 0.11014 3.89445 R6 2.01999 0.00034 0.00000 -0.09723 -0.09723 1.92277 R7 2.51747 0.00436 0.00000 0.17870 0.17885 2.69632 R8 2.14715 -0.00052 0.00000 0.11489 0.11489 2.26203 R9 3.58856 -0.00022 0.00000 0.08965 0.08965 3.67820 R10 2.04932 0.00078 0.00000 -0.11158 -0.11158 1.93774 A1 1.77861 0.01976 0.00000 0.02541 0.02615 1.80476 A2 2.28703 -0.00981 0.00000 0.11367 0.11285 2.39988 A3 2.21755 -0.00995 0.00000 -0.13921 -0.13978 2.07777 A4 1.95602 0.00007 0.00000 0.03189 0.03169 1.98771 A5 2.63248 -0.00013 0.00000 0.01083 0.01062 2.64311 A6 1.69467 0.00005 0.00000 -0.04290 -0.04311 1.65156 A7 1.86943 0.00039 0.00000 -0.14471 -0.14477 1.72466 A8 2.77229 -0.00009 0.00000 0.20766 0.20759 2.97988 A9 1.64145 -0.00031 0.00000 -0.06309 -0.06316 1.57829 A10 1.94702 0.01956 0.00000 -0.12527 -0.12454 1.82248 A11 2.16666 -0.00997 0.00000 0.04204 0.04137 2.20802 A12 2.16950 -0.00960 0.00000 0.08309 0.08238 2.25188 D1 3.14048 -0.00003 0.00000 -0.00112 0.00049 3.14096 D2 -0.00852 -0.00070 0.00000 -0.05445 -0.05285 -0.06136 D3 -0.00485 -0.00048 0.00000 -0.03972 -0.04133 -0.04618 D4 3.12935 -0.00115 0.00000 -0.09306 -0.09466 3.03468 D5 -0.05153 -0.00167 0.00000 -0.14145 -0.13915 -0.19068 D6 3.09421 -0.00123 0.00000 -0.10517 -0.10345 2.99076 D7 3.09359 -0.00124 0.00000 -0.10568 -0.10749 2.98611 D8 -0.04386 -0.00080 0.00000 -0.06941 -0.07179 -0.11564 D9 3.14102 -0.00002 0.00000 -0.00030 0.00000 3.14101 D10 -0.00473 -0.00046 0.00000 -0.03677 -0.03707 -0.04180 D11 -0.00788 -0.00074 0.00000 -0.05946 -0.05916 -0.06704 D12 3.12956 -0.00118 0.00000 -0.09593 -0.09623 3.03333 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.331400 0.001800 NO RMS Displacement 0.134994 0.001200 NO Predicted change in Energy=-1.266386D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573433 1.704027 -0.059142 2 6 0 0.521430 0.317981 0.075755 3 6 0 -1.598357 0.893369 -0.048472 4 6 0 -0.871395 2.118337 0.034144 5 1 0 1.260873 2.394797 -0.156511 6 1 0 -2.708613 1.332957 0.034855 7 1 0 -1.227920 3.077398 0.101614 8 35 0 -2.309136 -0.911838 -0.205250 9 35 0 2.365423 -0.598416 -0.008105 10 1 0 0.007588 -0.545854 0.233960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393566 0.000000 3 C 2.318179 2.200000 0.000000 4 C 1.505950 2.276615 1.426831 0.000000 5 H 0.979396 2.216730 3.231278 2.158553 0.000000 6 H 3.304293 3.386004 1.197016 1.998046 4.113507 7 H 2.270873 3.267304 2.220300 1.025407 2.593582 8 Br 3.895293 3.098954 1.946422 3.362495 4.866331 9 Br 2.918060 2.060856 4.235399 4.226053 3.193960 10 H 2.338388 1.017484 2.174900 2.812553 3.220345 6 7 8 9 10 6 H 0.000000 7 H 2.289100 0.000000 8 Br 2.292671 4.144538 0.000000 9 Br 5.429354 5.141572 4.689200 0.000000 10 H 3.308673 3.830398 2.386222 2.370811 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698953 1.856440 -0.095499 2 6 0 0.626586 0.479275 0.105012 3 6 0 -1.485450 1.090616 0.030410 4 6 0 -0.733654 2.303319 0.030284 5 1 0 1.394878 2.528210 -0.249226 6 1 0 -2.583668 1.555611 0.133093 7 1 0 -1.069855 3.271381 0.066146 8 35 0 -2.234415 -0.705306 -0.017296 9 35 0 2.449182 -0.476610 -0.002490 10 1 0 0.103181 -0.366045 0.321238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5528337 0.5485806 0.4519300 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.9050689479 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000041 -0.000305 0.005196 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.194152214234 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0117 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.079660498 -0.091685183 0.021688000 2 6 0.119147882 0.063783702 -0.011635404 3 6 -0.101127826 0.111330076 0.008187037 4 6 0.015719108 -0.139518633 -0.019031732 5 1 0.044882956 0.025065434 -0.006704272 6 1 0.020981763 -0.011846851 -0.000766146 7 1 -0.010278920 0.017894094 0.002843501 8 35 0.027416261 0.023800108 -0.001303394 9 35 -0.016293718 0.014390444 -0.000669859 10 1 -0.020787009 -0.013213191 0.007392268 ------------------------------------------------------------------- Cartesian Forces: Max 0.139518633 RMS 0.052453870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097125874 RMS 0.030878027 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 8 7 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99019. Iteration 1 RMS(Cart)= 0.12867756 RMS(Int)= 0.01869970 Iteration 2 RMS(Cart)= 0.01236564 RMS(Int)= 0.00022530 Iteration 3 RMS(Cart)= 0.00034579 RMS(Int)= 0.00000923 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000923 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.08330 -0.13391 0.00000 -0.13391 2.49955 R2 2.84583 -0.02032 -0.13062 0.00000 -0.13063 2.71521 R3 1.85079 0.04985 0.18421 0.00000 0.18421 2.03500 R4 4.15740 0.06600 0.00000 0.00000 0.00000 4.15740 R5 3.89445 -0.02095 -0.10906 0.00000 -0.10906 3.78539 R6 1.92277 0.02286 0.09627 0.00000 0.09627 2.01904 R7 2.69632 -0.09713 -0.17710 0.00000 -0.17710 2.51922 R8 2.26203 -0.02386 -0.11376 0.00000 -0.11376 2.14827 R9 3.67820 -0.03198 -0.08877 0.00000 -0.08877 3.58944 R10 1.93774 0.02050 0.11049 0.00000 0.11049 2.04823 A1 1.80476 0.01891 -0.02589 0.00000 -0.02590 1.77886 A2 2.39988 -0.02261 -0.11175 0.00000 -0.11174 2.28814 A3 2.07777 0.00373 0.13841 0.00000 0.13841 2.21618 A4 1.98771 -0.00771 -0.03138 0.00000 -0.03138 1.95633 A5 2.64311 -0.00713 -0.01052 0.00000 -0.01052 2.63259 A6 1.65156 0.01481 0.04268 0.00000 0.04269 1.69425 A7 1.72466 0.02588 0.14335 0.00000 0.14335 1.86801 A8 2.97988 -0.04457 -0.20556 0.00000 -0.20555 2.77433 A9 1.57829 0.01860 0.06254 0.00000 0.06254 1.64083 A10 1.82248 0.03202 0.12332 0.00000 0.12331 1.94579 A11 2.20802 -0.01261 -0.04096 0.00000 -0.04096 2.16707 A12 2.25188 -0.01942 -0.08158 0.00000 -0.08157 2.17031 D1 3.14096 -0.00191 -0.00048 0.00000 -0.00050 3.14046 D2 -0.06136 -0.00221 0.05233 0.00000 0.05231 -0.00905 D3 -0.04618 -0.00059 0.04092 0.00000 0.04094 -0.00523 D4 3.03468 -0.00088 0.09373 0.00000 0.09375 3.12844 D5 -0.19068 -0.00281 0.13779 0.00000 0.13777 -0.05291 D6 2.99076 -0.00241 0.10244 0.00000 0.10242 3.09318 D7 2.98611 -0.00289 0.10643 0.00000 0.10645 3.09256 D8 -0.11564 -0.00249 0.07108 0.00000 0.07110 -0.04454 D9 3.14101 -0.00108 0.00000 0.00000 0.00000 3.14101 D10 -0.04180 -0.00123 0.03671 0.00000 0.03671 -0.00509 D11 -0.06704 -0.00050 0.05858 0.00000 0.05858 -0.00847 D12 3.03333 -0.00065 0.09529 0.00000 0.09529 3.12862 Item Value Threshold Converged? Maximum Force 0.098925 0.000450 NO RMS Force 0.028931 0.000300 NO Maximum Displacement 0.328223 0.001800 NO RMS Displacement 0.133633 0.001200 NO Predicted change in Energy=-1.877760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533466 1.668545 -0.015357 2 6 0 0.472612 0.347762 0.021670 3 6 0 -1.642147 0.953360 -0.010633 4 6 0 -0.856841 2.030467 0.007540 5 1 0 1.376508 2.337686 -0.049855 6 1 0 -2.716551 1.324292 0.009906 7 1 0 -1.219670 3.051519 0.031970 8 35 0 -2.135447 -0.880354 -0.055910 9 35 0 2.291534 -0.491056 -0.000535 10 1 0 -0.090138 -0.559464 0.064053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322702 0.000000 3 C 2.290154 2.200000 0.000000 4 C 1.436825 2.144561 1.333115 0.000000 5 H 1.076875 2.186764 3.321171 2.255111 0.000000 6 H 3.268295 3.335342 1.136818 1.989273 4.217069 7 H 2.233459 3.189706 2.140694 1.083876 2.693769 8 Br 3.690749 2.883793 1.899448 3.179896 4.763365 9 Br 2.784762 2.003143 4.190499 4.033659 2.973463 10 H 2.314997 1.068430 2.168628 2.701624 3.249230 6 7 8 9 10 6 H 0.000000 7 H 2.285706 0.000000 8 Br 2.280894 4.038068 0.000000 9 Br 5.326960 4.987930 4.444410 0.000000 10 H 3.232571 3.783658 2.073802 2.383529 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648016 1.771108 -0.025647 2 6 0 0.549130 0.453257 0.029416 3 6 0 -1.547325 1.119984 0.010687 4 6 0 -0.730844 2.173806 0.006645 5 1 0 1.509771 2.414803 -0.077561 6 1 0 -2.610196 1.522417 0.037284 7 1 0 -1.063514 3.205263 0.021303 8 35 0 -2.094254 -0.698947 -0.005368 9 35 0 2.342522 -0.438622 -0.000265 10 1 0 -0.039315 -0.436499 0.089496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7622797 0.6064564 0.4973165 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3907246016 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000063 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000040 0.000304 -0.005133 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.155023067435 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156052 0.000183150 0.001277454 2 6 0.117856245 -0.033876653 0.000137784 3 6 -0.117953146 0.034894712 0.000223482 4 6 -0.000755300 -0.002373543 -0.002184791 5 1 0.000590143 0.000386731 -0.000209223 6 1 0.000620847 -0.000592255 0.000219931 7 1 -0.000174102 0.000941597 0.000249319 8 35 0.000297235 0.000566860 -0.001494100 9 35 -0.000227073 0.000167265 -0.000152745 10 1 -0.000410900 -0.000297863 0.001932891 ------------------------------------------------------------------- Cartesian Forces: Max 0.117953146 RMS 0.031722803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109627798 RMS 0.019846870 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 8 7 9 ITU= 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03550 0.03493 0.03754 0.04708 0.05993 Eigenvalues --- 0.06097 0.06189 0.08685 0.14664 0.16173 Eigenvalues --- 0.16630 0.17974 0.19240 0.22405 0.23766 Eigenvalues --- 0.29081 0.31770 0.33473 0.34528 0.35273 Eigenvalues --- 0.59925 0.96063 1.802631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57255674D-02 EMin=-3.55030782D-02 I= 1 Eig= -3.55D-02 Dot1= -1.69D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.69D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.72D-05. Quartic linear search produced a step of -0.07195. Iteration 1 RMS(Cart)= 0.16656489 RMS(Int)= 0.02775048 Iteration 2 RMS(Cart)= 0.05721620 RMS(Int)= 0.00399091 Iteration 3 RMS(Cart)= 0.00171373 RMS(Int)= 0.00377265 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00377265 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00377265 Iteration 1 RMS(Cart)= 0.00209322 RMS(Int)= 0.00039433 Iteration 2 RMS(Cart)= 0.00021958 RMS(Int)= 0.00041242 Iteration 3 RMS(Cart)= 0.00002303 RMS(Int)= 0.00041631 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00041673 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00041678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49955 0.00329 -0.00010 0.01288 0.01087 2.51041 R2 2.71521 0.01298 -0.00009 -0.00889 -0.01673 2.69847 R3 2.03500 0.00071 0.00013 0.01261 0.01274 2.04774 R4 4.15740 0.10963 0.00000 0.00000 0.00000 4.15740 R5 3.78539 -0.00027 -0.00008 -0.00036 -0.00043 3.78496 R6 2.01904 0.00055 0.00007 0.00880 0.00887 2.02791 R7 2.51922 0.00307 -0.00013 0.01218 0.00917 2.52839 R8 2.14827 -0.00078 -0.00008 -0.00520 -0.00527 2.14300 R9 3.58944 -0.00059 -0.00006 0.01236 0.01230 3.60174 R10 2.04823 0.00095 0.00008 0.00684 0.00692 2.05514 A1 1.77886 0.01983 -0.00002 -0.01186 -0.02491 1.75395 A2 2.28814 -0.00998 -0.00008 -0.00395 0.00189 2.29003 A3 2.21618 -0.00984 0.00010 0.01561 0.02150 2.23768 A4 1.95633 -0.00001 -0.00002 0.00519 0.00463 1.96096 A5 2.63259 -0.00022 -0.00001 -0.02113 -0.02168 2.61091 A6 1.69425 0.00022 0.00003 0.01564 0.01513 1.70937 A7 1.86801 0.00071 0.00010 0.00868 0.00834 1.87635 A8 2.77433 -0.00067 -0.00015 -0.02705 -0.02764 2.74669 A9 1.64083 -0.00004 0.00004 0.01814 0.01774 1.65857 A10 1.94579 0.01968 0.00009 0.00305 -0.00949 1.93630 A11 2.16707 -0.00999 -0.00003 -0.00618 -0.00069 2.16638 A12 2.17031 -0.00969 -0.00006 0.00289 0.00842 2.17873 D1 3.14046 -0.00004 0.00000 -0.01066 -0.01129 3.12918 D2 -0.00905 -0.00071 0.00004 -0.09351 -0.09408 -0.10313 D3 -0.00523 -0.00049 0.00003 -0.06476 -0.06414 -0.06937 D4 3.12844 -0.00117 0.00007 -0.14761 -0.14693 2.98151 D5 -0.05291 -0.00170 0.00010 -0.32007 -0.31825 -0.37116 D6 3.09318 -0.00126 0.00007 -0.26221 -0.26143 2.83175 D7 3.09256 -0.00127 0.00007 -0.26898 -0.26759 2.82496 D8 -0.04454 -0.00083 0.00005 -0.21112 -0.21078 -0.25532 D9 3.14101 -0.00003 0.00000 -0.00517 -0.00551 3.13551 D10 -0.00509 -0.00047 0.00003 -0.06319 -0.06284 -0.06792 D11 -0.00847 -0.00075 0.00004 -0.08966 -0.08995 -0.09841 D12 3.12862 -0.00119 0.00007 -0.14768 -0.14727 2.98134 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.757970 0.001800 NO RMS Displacement 0.218440 0.001200 NO Predicted change in Energy=-7.179023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522064 1.667709 -0.109462 2 6 0 0.468715 0.365548 0.148061 3 6 0 -1.640879 0.949900 -0.071354 4 6 0 -0.851123 2.022243 0.057164 5 1 0 1.360438 2.318314 -0.328705 6 1 0 -2.710995 1.294565 0.077220 7 1 0 -1.204704 3.039764 0.206721 8 35 0 -2.098187 -0.865469 -0.429092 9 35 0 2.259584 -0.516815 -0.012859 10 1 0 -0.091586 -0.493001 0.465153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328452 0.000000 3 C 2.279260 2.200000 0.000000 4 C 1.427971 2.120112 1.337966 0.000000 5 H 1.083617 2.199038 3.308579 2.264410 0.000000 6 H 3.259871 3.313405 1.134027 1.997259 4.217749 7 H 2.228056 3.155186 2.152930 1.087536 2.717925 8 Br 3.658533 2.904737 1.905956 3.182844 4.701982 9 Br 2.792928 2.002915 4.167527 4.015995 2.991016 10 H 2.318494 1.073123 2.184059 2.658911 3.262220 6 7 8 9 10 6 H 0.000000 7 H 2.308983 0.000000 8 Br 2.301658 4.056280 0.000000 9 Br 5.291112 4.969784 4.391466 0.000000 10 H 3.194869 3.712983 2.228195 2.399388 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620320 1.769733 -0.192044 2 6 0 0.561988 0.503245 0.204680 3 6 0 -1.546401 1.120857 0.089566 4 6 0 -0.727757 2.178100 0.042532 5 1 0 1.451135 2.370306 -0.543164 6 1 0 -2.594090 1.509016 0.283723 7 1 0 -1.047935 3.215177 0.111024 8 35 0 -2.066874 -0.708204 -0.038163 9 35 0 2.316302 -0.441063 -0.001069 10 1 0 0.012021 -0.301765 0.653108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7092506 0.6193150 0.5060890 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.3859250387 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001076 -0.000130 -0.001200 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.149341383488 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009876181 -0.004423274 0.010914187 2 6 0.111901627 -0.035829812 0.000798720 3 6 -0.110673701 0.033372416 0.002259095 4 6 -0.011458808 0.002000438 -0.017456601 5 1 -0.002926120 -0.002302807 -0.001707068 6 1 0.000853859 -0.001826040 0.001544835 7 1 -0.000330057 -0.001525746 0.002581422 8 35 0.007760447 0.005128117 -0.006786788 9 35 -0.002212282 0.000578961 -0.000865402 10 1 -0.002791145 0.004827749 0.008717600 ------------------------------------------------------------------- Cartesian Forces: Max 0.111901627 RMS 0.030620323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094522466 RMS 0.018174186 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02747 0.03501 0.03747 0.04606 0.05992 Eigenvalues --- 0.06096 0.06188 0.08682 0.14636 0.16056 Eigenvalues --- 0.16614 0.17903 0.19163 0.22364 0.23745 Eigenvalues --- 0.28718 0.31445 0.33459 0.34380 0.35225 Eigenvalues --- 0.49132 0.95785 1.796531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57393341D-02 EMin=-2.74749653D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.23642747 RMS(Int)= 0.08323551 Iteration 2 RMS(Cart)= 0.17663961 RMS(Int)= 0.01456117 Iteration 3 RMS(Cart)= 0.01498813 RMS(Int)= 0.00708636 Iteration 4 RMS(Cart)= 0.00010427 RMS(Int)= 0.00708609 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00708609 Iteration 1 RMS(Cart)= 0.00395237 RMS(Int)= 0.00082829 Iteration 2 RMS(Cart)= 0.00046862 RMS(Int)= 0.00087048 Iteration 3 RMS(Cart)= 0.00005554 RMS(Int)= 0.00088075 Iteration 4 RMS(Cart)= 0.00000658 RMS(Int)= 0.00088204 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00088219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51041 0.00441 0.00000 0.00216 -0.00262 2.50779 R2 2.69847 0.02433 0.00000 0.02216 0.00795 2.70642 R3 2.04774 -0.00330 0.00000 -0.01785 -0.01785 2.02989 R4 4.15740 0.09452 0.00000 0.00000 0.00000 4.15740 R5 3.78496 -0.00216 0.00000 -0.03978 -0.03977 3.74519 R6 2.02791 0.00017 0.00000 0.00214 0.00215 2.03005 R7 2.52839 -0.00315 0.00000 -0.00681 -0.01312 2.51527 R8 2.14300 -0.00116 0.00000 -0.01873 -0.01872 2.12428 R9 3.60174 -0.00547 0.00000 0.00496 0.00497 3.60670 R10 2.05514 -0.00097 0.00000 -0.01695 -0.01695 2.03819 A1 1.75395 0.02000 0.00000 -0.03215 -0.05506 1.69888 A2 2.29003 -0.01031 0.00000 -0.00013 0.01163 2.30166 A3 2.23768 -0.00969 0.00000 0.03119 0.04240 2.28008 A4 1.96096 0.00455 0.00000 0.04386 0.04125 2.00221 A5 2.61091 -0.00851 0.00000 -0.10444 -0.10701 2.50390 A6 1.70937 0.00383 0.00000 0.05352 0.05088 1.76025 A7 1.87635 0.01101 0.00000 0.06898 0.06603 1.94239 A8 2.74669 -0.01959 0.00000 -0.14974 -0.15262 2.59407 A9 1.65857 0.00841 0.00000 0.07449 0.07152 1.73009 A10 1.93630 0.00887 0.00000 -0.06826 -0.09000 1.84631 A11 2.16638 -0.00319 0.00000 0.04829 0.05897 2.22535 A12 2.17873 -0.00568 0.00000 0.01898 0.03014 2.20888 D1 3.12918 -0.00184 0.00000 -0.08918 -0.09129 3.03789 D2 -0.10313 -0.00433 0.00000 -0.24645 -0.24821 -0.35134 D3 -0.06937 -0.00193 0.00000 -0.10868 -0.10692 -0.17629 D4 2.98151 -0.00442 0.00000 -0.26596 -0.26384 2.71767 D5 -0.37116 -0.00570 0.00000 -0.41952 -0.41205 -0.78321 D6 2.83175 -0.00572 0.00000 -0.40266 -0.39868 2.43306 D7 2.82496 -0.00554 0.00000 -0.39950 -0.39535 2.42961 D8 -0.25532 -0.00556 0.00000 -0.38263 -0.38199 -0.63730 D9 3.13551 -0.00187 0.00000 -0.08440 -0.08653 3.04898 D10 -0.06792 -0.00174 0.00000 -0.10020 -0.09845 -0.16637 D11 -0.09841 -0.00472 0.00000 -0.25325 -0.25500 -0.35341 D12 2.98134 -0.00459 0.00000 -0.26905 -0.26692 2.71443 Item Value Threshold Converged? Maximum Force 0.019590 0.000450 NO RMS Force 0.006152 0.000300 NO Maximum Displacement 1.190740 0.001800 NO RMS Displacement 0.383673 0.001200 NO Predicted change in Energy=-2.972345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475456 1.628709 -0.235333 2 6 0 0.461740 0.431229 0.336470 3 6 0 -1.621620 0.956015 -0.137041 4 6 0 -0.857425 2.015501 0.118144 5 1 0 1.252308 2.174505 -0.737785 6 1 0 -2.680769 1.126276 0.198903 7 1 0 -1.193534 2.985037 0.450311 8 35 0 -1.858707 -0.698102 -1.059204 9 35 0 2.072075 -0.670941 -0.009734 10 1 0 -0.036198 -0.165471 1.078116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327067 0.000000 3 C 2.204519 2.200000 0.000000 4 C 1.432175 2.073109 1.331023 0.000000 5 H 1.074174 2.195002 3.178847 2.282295 0.000000 6 H 3.225330 3.221393 1.124119 2.030228 4.176752 7 H 2.257268 3.045460 2.155265 1.078566 2.837372 8 Br 3.397224 2.933900 1.908586 3.122876 4.246598 9 Br 2.808644 1.981871 4.038140 3.976845 3.049367 10 H 2.281671 1.074258 2.290830 2.520436 3.230051 6 7 8 9 10 6 H 0.000000 7 H 2.393755 0.000000 8 Br 2.363679 4.035667 0.000000 9 Br 5.085572 4.923618 4.068559 0.000000 10 H 3.071707 3.414567 2.858912 2.425640 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408839 1.713462 -0.487737 2 6 0 0.604783 0.734046 0.386024 3 6 0 -1.564063 1.083483 0.267701 4 6 0 -0.841746 2.176816 0.034245 5 1 0 1.018321 2.095025 -1.285729 6 1 0 -2.536085 1.336533 0.772462 7 1 0 -1.168188 3.198622 0.146726 8 35 0 -1.872810 -0.769011 -0.072364 9 35 0 2.179014 -0.409629 0.009702 10 1 0 0.321937 0.375359 1.358327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5571815 0.7069048 0.5662727 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2239644486 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.014231 -0.002247 -0.017850 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.135305174693 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018159315 0.012044631 0.018633274 2 6 0.092222196 -0.051227301 0.005994667 3 6 -0.104643715 0.007890310 0.004242199 4 6 -0.009294284 0.019968476 -0.032510419 5 1 -0.001990369 -0.000546968 -0.004189572 6 1 0.001195361 -0.003683897 0.001413002 7 1 0.001382303 0.000615328 0.004573478 8 35 0.014379644 0.008906621 -0.000299502 9 35 -0.001873682 0.000319264 -0.000842454 10 1 -0.009536768 0.005713536 0.002985328 ------------------------------------------------------------------- Cartesian Forces: Max 0.104643715 RMS 0.028893360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070363333 RMS 0.017163811 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.40D-02 DEPred=-2.97D-02 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00994 0.03696 0.04043 0.06003 0.06091 Eigenvalues --- 0.06213 0.07110 0.08769 0.14741 0.16163 Eigenvalues --- 0.16617 0.18013 0.19180 0.22374 0.23762 Eigenvalues --- 0.28841 0.31983 0.33466 0.34436 0.35240 Eigenvalues --- 0.53637 1.01368 1.803111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51799120D-02 EMin= 9.93500996D-03 Quartic linear search produced a step of -0.01809. Iteration 1 RMS(Cart)= 0.10686096 RMS(Int)= 0.01070646 Iteration 2 RMS(Cart)= 0.01318125 RMS(Int)= 0.00212919 Iteration 3 RMS(Cart)= 0.00012292 RMS(Int)= 0.00212646 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00212646 Iteration 1 RMS(Cart)= 0.00048239 RMS(Int)= 0.00009920 Iteration 2 RMS(Cart)= 0.00005435 RMS(Int)= 0.00010404 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00010516 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00010529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50779 0.02247 0.00005 0.00615 0.00675 2.51455 R2 2.70642 0.03098 -0.00014 0.04251 0.04415 2.75057 R3 2.02989 0.00024 0.00032 -0.01160 -0.01128 2.01861 R4 4.15740 0.07036 0.00000 0.00000 0.00000 4.15740 R5 3.74519 -0.00155 0.00072 -0.02920 -0.02848 3.71671 R6 2.03005 0.00331 -0.00004 0.00169 0.00165 2.03171 R7 2.51527 0.01187 0.00024 0.00236 0.00330 2.51857 R8 2.12428 -0.00126 0.00034 -0.01083 -0.01049 2.11378 R9 3.60670 -0.00936 -0.00009 -0.00225 -0.00234 3.60437 R10 2.03819 0.00153 0.00031 -0.01023 -0.00992 2.02827 A1 1.69888 0.01947 0.00100 0.02663 0.02607 1.72495 A2 2.30166 -0.00774 -0.00021 0.00138 -0.00477 2.29689 A3 2.28008 -0.01103 -0.00077 -0.01630 -0.02287 2.25721 A4 2.00221 0.00739 -0.00075 0.02990 0.02888 2.03109 A5 2.50390 -0.01472 0.00194 -0.07886 -0.07719 2.42672 A6 1.76025 0.00740 -0.00092 0.04141 0.04022 1.80047 A7 1.94239 0.02041 -0.00119 0.05338 0.05174 1.99413 A8 2.59407 -0.03600 0.00276 -0.11398 -0.11165 2.48242 A9 1.73009 0.01500 -0.00129 0.05113 0.04938 1.77947 A10 1.84631 0.00240 0.00163 -0.00671 -0.00685 1.83946 A11 2.22535 -0.00249 -0.00107 0.00256 -0.00441 2.22094 A12 2.20888 0.00080 -0.00055 0.01618 0.00968 2.21856 D1 3.03789 -0.00670 0.00165 -0.14793 -0.14655 2.89134 D2 -0.35134 -0.00400 0.00449 -0.19114 -0.18688 -0.53821 D3 -0.17629 0.00299 0.00193 0.01692 0.01908 -0.15721 D4 2.71767 0.00569 0.00477 -0.02629 -0.02124 2.69642 D5 -0.78321 0.01533 0.00746 0.08269 0.08790 -0.69531 D6 2.43306 0.00532 0.00721 -0.08705 -0.08047 2.35260 D7 2.42961 0.00564 0.00715 -0.08014 -0.07326 2.35635 D8 -0.63730 -0.00437 0.00691 -0.24988 -0.24163 -0.87894 D9 3.04898 -0.00680 0.00157 -0.14638 -0.14494 2.90404 D10 -0.16637 0.00290 0.00178 0.02051 0.02234 -0.14403 D11 -0.35341 -0.00442 0.00461 -0.19798 -0.19341 -0.54682 D12 2.71443 0.00528 0.00483 -0.03109 -0.02613 2.68829 Item Value Threshold Converged? Maximum Force 0.035999 0.000450 NO RMS Force 0.011547 0.000300 NO Maximum Displacement 0.288437 0.001800 NO RMS Displacement 0.108443 0.001200 NO Predicted change in Energy=-9.008600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487451 1.642275 -0.201783 2 6 0 0.460277 0.439110 0.365899 3 6 0 -1.621627 0.956614 -0.121817 4 6 0 -0.883144 2.049171 0.071152 5 1 0 1.240659 2.140425 -0.772383 6 1 0 -2.664910 1.031228 0.274644 7 1 0 -1.217188 2.999586 0.441465 8 35 0 -1.706072 -0.642574 -1.157890 9 35 0 1.947174 -0.769708 -0.077042 10 1 0 -0.029293 -0.063371 1.180603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330641 0.000000 3 C 2.219173 2.200000 0.000000 4 C 1.455537 2.117534 1.332770 0.000000 5 H 1.068205 2.190697 3.165016 2.287010 0.000000 6 H 3.246188 3.182095 1.118566 2.062113 4.192858 7 H 2.271972 3.061966 2.157450 1.073315 2.872734 8 Br 3.308507 2.860951 1.907350 3.071360 4.071478 9 Br 2.822059 1.966800 3.964660 3.997342 3.074336 10 H 2.255492 1.075133 2.296126 2.534320 3.206814 6 7 8 9 10 6 H 0.000000 7 H 2.449115 0.000000 8 Br 2.402736 4.007777 0.000000 9 Br 4.963706 4.948699 3.811903 0.000000 10 H 2.994226 3.367362 2.935237 2.446836 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307784 1.766953 -0.499509 2 6 0 0.574907 0.833280 0.410165 3 6 0 -1.614565 1.033535 0.331998 4 6 0 -1.011166 2.165343 -0.030210 5 1 0 0.838888 2.079634 -1.371989 6 1 0 -2.543974 1.181410 0.936582 7 1 0 -1.383795 3.164807 0.089066 8 35 0 -1.703090 -0.826646 -0.080161 9 35 0 2.080066 -0.368665 0.012514 10 1 0 0.352963 0.615375 1.439324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4571528 0.7894584 0.6144762 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6746038402 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.003488 0.000347 -0.020257 Ang= 2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.124615460041 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003362035 0.013922698 0.009858927 2 6 0.081442101 -0.041724454 0.009802111 3 6 -0.091694684 0.005047480 0.000251603 4 6 0.011202246 0.009453966 -0.020185601 5 1 0.000713840 0.001730021 -0.003153331 6 1 0.002194183 -0.002444757 -0.000598451 7 1 0.000900479 0.002958036 0.002150565 8 35 0.007662390 0.006094581 -0.000848853 9 35 -0.000512398 0.001223544 0.000405709 10 1 -0.008546123 0.003738884 0.002317321 ------------------------------------------------------------------- Cartesian Forces: Max 0.091694684 RMS 0.024534071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064545205 RMS 0.013631169 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.07D-02 DEPred=-9.01D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 1.4270D+00 1.4240D+00 Trust test= 1.19D+00 RLast= 4.75D-01 DXMaxT set to 1.42D+00 ITU= 1 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.03681 0.04063 0.04881 0.06118 Eigenvalues --- 0.06216 0.06691 0.08638 0.14504 0.15774 Eigenvalues --- 0.16593 0.17705 0.19274 0.22276 0.23760 Eigenvalues --- 0.28026 0.30089 0.33467 0.34480 0.35297 Eigenvalues --- 0.47964 0.93407 1.794341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.50732839D-03 EMin= 1.37236199D-02 Quartic linear search produced a step of 0.75865. Iteration 1 RMS(Cart)= 0.06356031 RMS(Int)= 0.00578896 Iteration 2 RMS(Cart)= 0.00861179 RMS(Int)= 0.00308987 Iteration 3 RMS(Cart)= 0.00004574 RMS(Int)= 0.00308958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00308958 Iteration 1 RMS(Cart)= 0.00011580 RMS(Int)= 0.00002312 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002441 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51455 0.01852 0.00512 0.01406 0.01931 2.53385 R2 2.75057 0.00888 0.03349 -0.04090 -0.00696 2.74360 R3 2.01861 0.00299 -0.00856 0.01519 0.00664 2.02525 R4 4.15740 0.06455 0.00000 0.00000 0.00000 4.15740 R5 3.71671 -0.00123 -0.02161 -0.00959 -0.03120 3.68551 R6 2.03171 0.00390 0.00125 0.01226 0.01352 2.04522 R7 2.51857 0.01492 0.00250 0.01568 0.01835 2.53692 R8 2.11378 -0.00242 -0.00796 -0.01256 -0.02052 2.09326 R9 3.60437 -0.00499 -0.00177 0.00748 0.00571 3.61008 R10 2.02827 0.00308 -0.00753 0.01427 0.00674 2.03501 A1 1.72495 0.01490 0.01977 0.01638 0.03187 1.75682 A2 2.29689 -0.00656 -0.00362 -0.01292 -0.02205 2.27484 A3 2.25721 -0.00853 -0.01735 -0.00148 -0.02409 2.23312 A4 2.03109 0.00424 0.02191 0.00499 0.02625 2.05735 A5 2.42672 -0.01030 -0.05856 -0.03082 -0.09001 2.33670 A6 1.80047 0.00591 0.03051 0.02298 0.05282 1.85329 A7 1.99413 0.01284 0.03926 0.02111 0.05923 2.05337 A8 2.48242 -0.02216 -0.08470 -0.03461 -0.12042 2.36200 A9 1.77947 0.00866 0.03746 0.00826 0.04455 1.82403 A10 1.83946 0.00859 -0.00519 0.04209 0.02900 1.86846 A11 2.22094 -0.00609 -0.00334 -0.03074 -0.04272 2.17822 A12 2.21856 -0.00287 0.00734 -0.01632 -0.01848 2.20008 D1 2.89134 0.00015 -0.11118 0.06862 -0.04278 2.84855 D2 -0.53821 0.00092 -0.14177 0.05769 -0.08416 -0.62237 D3 -0.15721 0.00248 0.01448 0.04608 0.06064 -0.09657 D4 2.69642 0.00325 -0.01612 0.03516 0.01926 2.71569 D5 -0.69531 0.00618 0.06669 0.10612 0.17019 -0.52512 D6 2.35260 0.00219 -0.06105 0.05112 -0.00900 2.34360 D7 2.35635 0.00403 -0.05558 0.12698 0.07031 2.42665 D8 -0.87894 0.00004 -0.18331 0.07198 -0.10889 -0.98782 D9 2.90404 -0.00235 -0.10996 -0.01329 -0.12384 2.78020 D10 -0.14403 0.00186 0.01695 0.04264 0.05991 -0.08412 D11 -0.54682 -0.00227 -0.14673 -0.03751 -0.18456 -0.73138 D12 2.68829 0.00193 -0.01983 0.01842 -0.00081 2.68748 Item Value Threshold Converged? Maximum Force 0.022156 0.000450 NO RMS Force 0.007012 0.000300 NO Maximum Displacement 0.178762 0.001800 NO RMS Displacement 0.060937 0.001200 NO Predicted change in Energy=-4.900338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492905 1.655070 -0.174690 2 6 0 0.455478 0.416908 0.338588 3 6 0 -1.638769 0.948227 -0.075935 4 6 0 -0.890312 2.060111 0.000037 5 1 0 1.257821 2.148830 -0.740095 6 1 0 -2.652595 0.979613 0.369241 7 1 0 -1.207282 3.012005 0.391318 8 35 0 -1.649849 -0.609155 -1.182259 9 35 0 1.928315 -0.789971 -0.083101 10 1 0 -0.082387 -0.038879 1.159745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340858 0.000000 3 C 2.247980 2.200000 0.000000 4 C 1.451853 2.150787 1.342478 0.000000 5 H 1.071717 2.192456 3.205119 2.273794 0.000000 6 H 3.262862 3.158749 1.107705 2.099864 4.229544 7 H 2.247726 3.082545 2.159557 1.076881 2.846383 8 Br 3.276172 2.792522 1.910370 3.016571 4.031939 9 Br 2.836726 1.950289 3.968056 4.009306 3.085086 10 H 2.231847 1.082285 2.218920 2.530499 3.192432 6 7 8 9 10 6 H 0.000000 7 H 2.493999 0.000000 8 Br 2.436562 3.973010 0.000000 9 Br 4.931610 4.950966 3.747546 0.000000 10 H 2.875447 3.341222 2.875262 2.480268 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260461 1.791806 -0.480216 2 6 0 0.543248 0.818591 0.397727 3 6 0 -1.649043 1.002451 0.405294 4 6 0 -1.096861 2.123298 -0.085667 5 1 0 0.788253 2.110000 -1.357008 6 1 0 -2.529562 1.111074 1.068541 7 1 0 -1.471970 3.124297 0.044594 8 35 0 -1.647812 -0.842530 -0.090245 9 35 0 2.064449 -0.340521 0.015589 10 1 0 0.284143 0.644513 1.434020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4714913 0.8099172 0.6288424 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8380141641 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.001584 0.000611 -0.009901 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.119174079881 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006389862 0.003506481 -0.004519544 2 6 0.073262178 -0.026038922 0.015710779 3 6 -0.073859065 0.011003864 -0.008646665 4 6 0.007847024 0.003235551 0.000733216 5 1 0.001069332 0.001799488 -0.000741832 6 1 0.001565421 -0.000869657 -0.000643294 7 1 -0.000587623 0.003299964 -0.001276138 8 35 0.001450893 0.002279398 -0.002250173 9 35 -0.000941459 0.001252914 0.000572176 10 1 -0.003416839 0.000530918 0.001061475 ------------------------------------------------------------------- Cartesian Forces: Max 0.073859065 RMS 0.020115494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062921829 RMS 0.011770995 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.44D-03 DEPred=-4.90D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.3948D+00 1.1655D+00 Trust test= 1.11D+00 RLast= 3.88D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01250 0.03745 0.04018 0.05215 0.06211 Eigenvalues --- 0.06282 0.07800 0.08436 0.13792 0.15474 Eigenvalues --- 0.16576 0.17528 0.19255 0.22288 0.23744 Eigenvalues --- 0.26373 0.29192 0.33472 0.34473 0.35284 Eigenvalues --- 0.47801 0.90025 1.792181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46509453D-03 EMin= 1.25047256D-02 Quartic linear search produced a step of 0.19833. Iteration 1 RMS(Cart)= 0.13715993 RMS(Int)= 0.01154374 Iteration 2 RMS(Cart)= 0.01421133 RMS(Int)= 0.00083891 Iteration 3 RMS(Cart)= 0.00019440 RMS(Int)= 0.00082783 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00082783 Iteration 1 RMS(Cart)= 0.00009680 RMS(Int)= 0.00002008 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002121 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53385 0.01021 0.00383 0.01163 0.01534 2.54919 R2 2.74360 0.00453 -0.00138 -0.01220 -0.01396 2.72965 R3 2.02525 0.00198 0.00132 0.00439 0.00570 2.03096 R4 4.15740 0.06292 0.00000 0.00000 0.00000 4.15740 R5 3.68551 -0.00161 -0.00619 -0.02972 -0.03591 3.64960 R6 2.04522 0.00228 0.00268 0.01014 0.01282 2.05804 R7 2.53692 0.00839 0.00364 0.00861 0.01211 2.54903 R8 2.09326 -0.00172 -0.00407 -0.01532 -0.01939 2.07387 R9 3.61008 -0.00056 0.00113 0.01174 0.01287 3.62295 R10 2.03501 0.00263 0.00134 0.00517 0.00651 2.04152 A1 1.75682 0.01268 0.00632 -0.00482 0.00054 1.75736 A2 2.27484 -0.00490 -0.00437 0.00746 0.00303 2.27787 A3 2.23312 -0.00697 -0.00478 -0.00007 -0.00487 2.22825 A4 2.05735 0.00102 0.00521 0.01606 0.02075 2.07810 A5 2.33670 -0.00279 -0.01785 -0.05856 -0.07693 2.25978 A6 1.85329 0.00174 0.01048 0.03259 0.04252 1.89582 A7 2.05337 0.00448 0.01175 0.03483 0.04463 2.09800 A8 2.36200 -0.00833 -0.02388 -0.09289 -0.11868 2.24332 A9 1.82403 0.00297 0.00884 0.03316 0.03990 1.86393 A10 1.86846 0.00850 0.00575 -0.02328 -0.01967 1.84880 A11 2.17822 -0.00498 -0.00847 -0.00121 -0.01073 2.16749 A12 2.20008 -0.00252 -0.00366 0.01949 0.01435 2.21443 D1 2.84855 0.00282 -0.00849 -0.01056 -0.01917 2.82938 D2 -0.62237 0.00310 -0.01669 -0.04659 -0.06326 -0.68563 D3 -0.09657 -0.00115 0.01203 -0.02370 -0.01169 -0.10826 D4 2.71569 -0.00086 0.00382 -0.05972 -0.05578 2.65991 D5 -0.52512 -0.00591 0.03375 -0.09524 -0.06185 -0.58697 D6 2.34360 -0.00231 -0.00179 -0.11071 -0.11192 2.23167 D7 2.42665 -0.00184 0.01394 -0.08134 -0.06780 2.35885 D8 -0.98782 0.00176 -0.02159 -0.09681 -0.11788 -1.10570 D9 2.78020 0.00167 -0.02456 -0.04567 -0.07090 2.70930 D10 -0.08412 -0.00152 0.01188 -0.02566 -0.01378 -0.09790 D11 -0.73138 -0.00077 -0.03660 -0.13546 -0.17206 -0.90345 D12 2.68748 -0.00396 -0.00016 -0.11545 -0.11495 2.57253 Item Value Threshold Converged? Maximum Force 0.008330 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.444378 0.001800 NO RMS Displacement 0.139636 0.001200 NO Predicted change in Energy=-1.414598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472048 1.631871 -0.212304 2 6 0 0.463698 0.423620 0.387526 3 6 0 -1.633791 0.911977 -0.061970 4 6 0 -0.898161 2.041376 -0.009034 5 1 0 1.207265 2.090741 -0.847875 6 1 0 -2.606312 0.862258 0.444107 7 1 0 -1.191336 2.986303 0.424861 8 35 0 -1.644684 -0.443840 -1.417413 9 35 0 1.877516 -0.830741 -0.009409 10 1 0 -0.032918 0.109192 1.304359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348976 0.000000 3 C 2.230562 2.200000 0.000000 4 C 1.444468 2.151524 1.348887 0.000000 5 H 1.074735 2.204177 3.174702 2.266917 0.000000 6 H 3.240290 3.101703 1.097443 2.124484 4.209721 7 H 2.237703 3.050881 2.176143 1.080326 2.859226 8 Br 3.200222 2.907846 1.917182 2.952478 3.857731 9 Br 2.842703 1.931285 3.920346 3.994176 3.112445 10 H 2.207670 1.089070 2.252579 2.491381 3.177530 6 7 8 9 10 6 H 0.000000 7 H 2.552272 0.000000 8 Br 2.468983 3.919870 0.000000 9 Br 4.814212 4.916937 3.812881 0.000000 10 H 2.815937 3.223851 3.211180 2.501843 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217044 1.698378 -0.602344 2 6 0 0.627706 0.865719 0.376315 3 6 0 -1.562520 0.990909 0.541354 4 6 0 -1.085731 2.074755 -0.104747 5 1 0 0.625287 1.882517 -1.579322 6 1 0 -2.312584 1.106284 1.334117 7 1 0 -1.421409 3.095566 0.006467 8 35 0 -1.699720 -0.813152 -0.092782 9 35 0 2.083533 -0.352826 0.021950 10 1 0 0.496229 0.946302 1.454412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5335206 0.7843048 0.6237330 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7822736997 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.009843 -0.005351 0.005627 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.119431611059 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151928 0.002633523 -0.005910031 2 6 0.060221394 -0.017580333 0.016056476 3 6 -0.061779945 0.009603754 -0.013276038 4 6 0.003020144 0.007988829 0.005136856 5 1 0.000724404 0.000435258 0.000105464 6 1 0.000209365 -0.001371381 0.000454619 7 1 -0.001328098 0.001543151 -0.002254071 8 35 0.002616399 0.000145585 0.003260853 9 35 -0.000298484 -0.000424039 0.000025040 10 1 -0.003233251 -0.002974347 -0.003599169 ------------------------------------------------------------------- Cartesian Forces: Max 0.061779945 RMS 0.016814741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051449085 RMS 0.009848898 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 DE= 2.58D-04 DEPred=-1.41D-03 R=-1.82D-01 Trust test=-1.82D-01 RLast= 3.46D-01 DXMaxT set to 7.12D-01 ITU= -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54401. Iteration 1 RMS(Cart)= 0.07530141 RMS(Int)= 0.00343181 Iteration 2 RMS(Cart)= 0.00429303 RMS(Int)= 0.00015501 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00015474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015474 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54919 0.00939 -0.00835 0.00000 -0.00833 2.54087 R2 2.72965 0.01017 0.00759 0.00000 0.00765 2.73730 R3 2.03096 0.00062 -0.00310 0.00000 -0.00310 2.02785 R4 4.15740 0.05145 0.00000 0.00000 0.00000 4.15740 R5 3.64960 0.00005 0.01954 0.00000 0.01954 3.66914 R6 2.05804 -0.00070 -0.00698 0.00000 -0.00698 2.05107 R7 2.54903 0.00791 -0.00659 0.00000 -0.00657 2.54246 R8 2.07387 0.00009 0.01055 0.00000 0.01055 2.08442 R9 3.62295 -0.00242 -0.00700 0.00000 -0.00700 3.61595 R10 2.04152 0.00080 -0.00354 0.00000 -0.00354 2.03798 A1 1.75736 0.01175 -0.00029 0.00000 -0.00019 1.75717 A2 2.27787 -0.00671 -0.00165 0.00000 -0.00169 2.27618 A3 2.22825 -0.00496 0.00265 0.00000 0.00260 2.23084 A4 2.07810 0.00017 -0.01129 0.00000 -0.01118 2.06692 A5 2.25978 0.00273 0.04185 0.00000 0.04196 2.30173 A6 1.89582 -0.00143 -0.02313 0.00000 -0.02302 1.87280 A7 2.09800 0.00245 -0.02428 0.00000 -0.02382 2.07418 A8 2.24332 -0.00066 0.06456 0.00000 0.06501 2.30833 A9 1.86393 0.00013 -0.02171 0.00000 -0.02123 1.84270 A10 1.84880 0.00499 0.01070 0.00000 0.01092 1.85972 A11 2.16749 -0.00048 0.00584 0.00000 0.00589 2.17338 A12 2.21443 -0.00376 -0.00781 0.00000 -0.00770 2.20674 D1 2.82938 -0.00047 0.01043 0.00000 0.01045 2.83984 D2 -0.68563 0.00457 0.03441 0.00000 0.03441 -0.65122 D3 -0.10826 -0.00086 0.00636 0.00000 0.00636 -0.10190 D4 2.65991 0.00418 0.03034 0.00000 0.03032 2.69023 D5 -0.58697 0.00199 0.03365 0.00000 0.03369 -0.55327 D6 2.23167 0.00359 0.06089 0.00000 0.06080 2.29248 D7 2.35885 0.00198 0.03689 0.00000 0.03694 2.39579 D8 -1.10570 0.00358 0.06413 0.00000 0.06405 -1.04164 D9 2.70930 0.00045 0.03857 0.00000 0.03870 2.74800 D10 -0.09790 -0.00207 0.00750 0.00000 0.00750 -0.09040 D11 -0.90345 0.00606 0.09360 0.00000 0.09360 -0.80984 D12 2.57253 0.00354 0.06253 0.00000 0.06240 2.63494 Item Value Threshold Converged? Maximum Force 0.007673 0.000450 NO RMS Force 0.003209 0.000300 NO Maximum Displacement 0.239173 0.001800 NO RMS Displacement 0.076709 0.001200 NO Predicted change in Energy=-6.127327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483442 1.645286 -0.192248 2 6 0 0.458412 0.419896 0.360617 3 6 0 -1.637191 0.933509 -0.069093 4 6 0 -0.893705 2.052931 -0.003844 5 1 0 1.235253 2.123495 -0.790267 6 1 0 -2.633141 0.927852 0.404951 7 1 0 -1.199471 3.001885 0.407315 8 35 0 -1.641199 -0.539137 -1.290848 9 35 0 1.903319 -0.809790 -0.051711 10 1 0 -0.062393 0.026831 1.227975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344569 0.000000 3 C 2.240286 2.200000 0.000000 4 C 1.448518 2.151245 1.345412 0.000000 5 H 1.073093 2.197786 3.191723 2.270662 0.000000 6 H 3.253375 3.133318 1.103026 2.111529 4.221680 7 H 2.243219 3.068781 2.167197 1.078452 2.851956 8 Br 3.239248 2.838212 1.913476 2.988971 3.951476 9 Br 2.839577 1.941623 3.946468 4.002600 3.097731 10 H 2.221343 1.085379 2.232585 2.512675 3.186406 6 7 8 9 10 6 H 0.000000 7 H 2.521315 0.000000 8 Br 2.451885 3.951926 0.000000 9 Br 4.879283 4.936282 3.764614 0.000000 10 H 2.845689 3.288977 3.026122 2.490292 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236412 1.753425 -0.537398 2 6 0 0.576864 0.842459 0.391095 3 6 0 -1.616426 0.995728 0.468468 4 6 0 -1.097956 2.102180 -0.094635 5 1 0 0.711045 2.013114 -1.464120 6 1 0 -2.440683 1.103913 1.193425 7 1 0 -1.456892 3.111711 0.028122 8 35 0 -1.662358 -0.833019 -0.092751 9 35 0 2.068603 -0.343384 0.019083 10 1 0 0.374610 0.782599 1.455782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4929075 0.8026106 0.6289239 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8315736391 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004229 -0.002175 0.001371 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005643 0.003206 -0.004253 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.118560068008 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003540470 0.002952146 -0.005009740 2 6 0.067440644 -0.022130692 0.016081137 3 6 -0.068088138 0.010295410 -0.010740494 4 6 0.005411039 0.005162794 0.002540919 5 1 0.000886822 0.001137390 -0.000387408 6 1 0.000991773 -0.001045202 -0.000173520 7 1 -0.000916502 0.002456384 -0.001683964 8 35 0.001940275 0.001614531 0.000474149 9 35 -0.000626046 0.000538452 0.000351301 10 1 -0.003499397 -0.000981213 -0.001452379 ------------------------------------------------------------------- Cartesian Forces: Max 0.068088138 RMS 0.018528772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057569590 RMS 0.010710162 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 ITU= 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03049 0.03687 0.04102 0.05264 0.05892 Eigenvalues --- 0.06328 0.08226 0.09843 0.13510 0.15360 Eigenvalues --- 0.16414 0.17317 0.19475 0.22323 0.23371 Eigenvalues --- 0.24944 0.28844 0.33464 0.34477 0.35373 Eigenvalues --- 0.48874 0.87033 1.790291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.54222121D-04 EMin= 3.04873443D-02 Quartic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.02079958 RMS(Int)= 0.00030456 Iteration 2 RMS(Cart)= 0.00035237 RMS(Int)= 0.00004843 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004843 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54087 0.00970 0.00001 0.01006 0.01008 2.55095 R2 2.73730 0.00717 -0.00001 -0.00945 -0.00944 2.72786 R3 2.02785 0.00134 0.00000 0.00444 0.00445 2.03230 R4 4.15740 0.05757 0.00000 0.00000 0.00000 4.15740 R5 3.66914 -0.00088 -0.00003 -0.01592 -0.01595 3.65319 R6 2.05107 0.00087 0.00001 0.00375 0.00376 2.05483 R7 2.54246 0.00781 0.00001 0.00978 0.00980 2.55226 R8 2.08442 -0.00096 -0.00002 -0.00770 -0.00771 2.07670 R9 3.61595 -0.00155 0.00001 0.00325 0.00326 3.61920 R10 2.03798 0.00178 0.00001 0.00605 0.00605 2.04403 A1 1.75717 0.01218 0.00000 0.01212 0.01208 1.76925 A2 2.27618 -0.00574 0.00000 -0.00502 -0.00510 2.27107 A3 2.23084 -0.00595 0.00000 -0.00324 -0.00332 2.22753 A4 2.06692 0.00064 0.00002 0.00426 0.00414 2.07106 A5 2.30173 -0.00032 -0.00007 -0.00241 -0.00262 2.29911 A6 1.87280 0.00030 0.00004 0.00676 0.00665 1.87945 A7 2.07418 0.00356 0.00004 0.01511 0.01513 2.08931 A8 2.30833 -0.00519 -0.00010 -0.02693 -0.02705 2.28128 A9 1.84270 0.00175 0.00004 0.00803 0.00805 1.85075 A10 1.85972 0.00696 -0.00002 -0.00703 -0.00703 1.85269 A11 2.17338 -0.00300 -0.00001 0.00430 0.00427 2.17765 A12 2.20674 -0.00311 0.00001 0.00490 0.00490 2.21163 D1 2.83984 0.00144 -0.00002 0.01610 0.01606 2.85590 D2 -0.65122 0.00405 -0.00006 0.05262 0.05258 -0.59864 D3 -0.10190 -0.00092 -0.00001 -0.00407 -0.00409 -0.10599 D4 2.69023 0.00169 -0.00005 0.03246 0.03243 2.72265 D5 -0.55327 -0.00208 -0.00005 0.01223 0.01216 -0.54112 D6 2.29248 0.00043 -0.00010 0.02004 0.01992 2.31240 D7 2.39579 0.00014 -0.00006 0.03130 0.03125 2.42704 D8 -1.04164 0.00266 -0.00010 0.03910 0.03901 -1.00263 D9 2.74800 0.00102 -0.00006 -0.00659 -0.00665 2.74136 D10 -0.09040 -0.00163 -0.00001 -0.01439 -0.01441 -0.10481 D11 -0.80984 0.00215 -0.00015 -0.01634 -0.01648 -0.82632 D12 2.63494 -0.00050 -0.00010 -0.02414 -0.02424 2.61069 Item Value Threshold Converged? Maximum Force 0.007844 0.000450 NO RMS Force 0.002446 0.000300 NO Maximum Displacement 0.046094 0.001800 NO RMS Displacement 0.020863 0.001200 NO Predicted change in Energy=-4.330015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476086 1.641504 -0.198001 2 6 0 0.459869 0.411329 0.357556 3 6 0 -1.637952 0.933153 -0.050910 4 6 0 -0.892504 2.058504 -0.006102 5 1 0 1.232849 2.124693 -0.789967 6 1 0 -2.626538 0.915275 0.428733 7 1 0 -1.195137 3.019418 0.387640 8 35 0 -1.626115 -0.524334 -1.293321 9 35 0 1.909554 -0.804475 -0.039224 10 1 0 -0.086785 0.007691 1.206444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349903 0.000000 3 C 2.234403 2.200000 0.000000 4 C 1.443521 2.162023 1.350598 0.000000 5 H 1.075446 2.202254 3.194913 2.266263 0.000000 6 H 3.247535 3.128089 1.098944 2.122010 4.224073 7 H 2.243794 3.089026 2.177363 1.081654 2.842957 8 Br 3.210892 2.819962 1.915201 2.977611 3.929934 9 Br 2.839516 1.933184 3.950226 4.006154 3.098640 10 H 2.226800 1.087367 2.200804 2.515011 3.195120 6 7 8 9 10 6 H 0.000000 7 H 2.545194 0.000000 8 Br 2.457395 3.945826 0.000000 9 Br 4.873670 4.944034 3.761940 0.000000 10 H 2.806936 3.312006 2.983523 2.489312 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213336 1.738882 -0.542052 2 6 0 0.570875 0.828371 0.388202 3 6 0 -1.620861 0.989105 0.490476 4 6 0 -1.113347 2.093982 -0.097564 5 1 0 0.688631 2.005888 -1.469083 6 1 0 -2.431957 1.087101 1.225458 7 1 0 -1.479400 3.106726 0.004079 8 35 0 -1.655103 -0.833929 -0.095501 9 35 0 2.071587 -0.333291 0.019957 10 1 0 0.345780 0.750936 1.449193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5128634 0.8028255 0.6309582 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8972970829 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000424 -0.000125 -0.002287 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117988927836 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668351 -0.001171066 -0.002851027 2 6 0.064152474 -0.015517936 0.013672587 3 6 -0.064203263 0.014725112 -0.012317010 4 6 -0.000075693 0.002311087 0.003841001 5 1 0.000336173 0.000299434 0.000249317 6 1 0.000331174 -0.000646652 0.000381920 7 1 -0.000560087 0.000352916 -0.001900004 8 35 0.000294065 0.000461180 -0.000124774 9 35 0.000685639 -0.000533774 -0.000087962 10 1 -0.001628833 -0.000280300 -0.000864049 ------------------------------------------------------------------- Cartesian Forces: Max 0.064203263 RMS 0.017391063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058698498 RMS 0.010668837 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 15 16 DE= -5.71D-04 DEPred=-4.33D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.1974D+00 3.0440D-01 Trust test= 1.32D+00 RLast= 1.01D-01 DXMaxT set to 7.12D-01 ITU= 1 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02624 0.03486 0.03968 0.04549 0.05687 Eigenvalues --- 0.06372 0.08179 0.09711 0.13690 0.15301 Eigenvalues --- 0.16470 0.17846 0.19649 0.22258 0.23428 Eigenvalues --- 0.25852 0.29203 0.33544 0.34614 0.35359 Eigenvalues --- 0.47285 0.86355 1.794481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50141949D-04 EMin= 2.62430979D-02 Quartic linear search produced a step of 0.50073. Iteration 1 RMS(Cart)= 0.01693589 RMS(Int)= 0.00021791 Iteration 2 RMS(Cart)= 0.00022639 RMS(Int)= 0.00007600 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007600 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55095 0.00286 0.00505 -0.00140 0.00367 2.55461 R2 2.72786 0.00887 -0.00473 0.00662 0.00194 2.72980 R3 2.03230 0.00023 0.00223 -0.00024 0.00198 2.03428 R4 4.15740 0.05870 0.00000 0.00000 0.00000 4.15740 R5 3.65319 0.00087 -0.00799 0.00731 -0.00068 3.65251 R6 2.05483 0.00025 0.00188 0.00001 0.00189 2.05671 R7 2.55226 0.00372 0.00491 -0.00017 0.00475 2.55702 R8 2.07670 -0.00012 -0.00386 0.00005 -0.00381 2.07289 R9 3.61920 -0.00027 0.00163 0.00188 0.00351 3.62272 R10 2.04403 -0.00022 0.00303 -0.00307 -0.00004 2.04399 A1 1.76925 0.01048 0.00605 -0.00401 0.00198 1.77123 A2 2.27107 -0.00501 -0.00256 0.00295 0.00022 2.27129 A3 2.22753 -0.00501 -0.00166 0.00374 0.00190 2.22943 A4 2.07106 0.00038 0.00207 0.00087 0.00276 2.07381 A5 2.29911 -0.00041 -0.00131 -0.00098 -0.00247 2.29664 A6 1.87945 0.00028 0.00333 0.00307 0.00622 1.88566 A7 2.08931 0.00125 0.00758 0.00162 0.00919 2.09849 A8 2.28128 -0.00148 -0.01355 0.00061 -0.01294 2.26834 A9 1.85075 0.00030 0.00403 -0.00168 0.00234 1.85310 A10 1.85269 0.00943 -0.00352 -0.00125 -0.00475 1.84795 A11 2.17765 -0.00425 0.00214 0.00372 0.00576 2.18341 A12 2.21163 -0.00428 0.00245 0.00191 0.00427 2.21590 D1 2.85590 0.00141 0.00804 0.01050 0.01852 2.87442 D2 -0.59864 0.00260 0.02633 0.02457 0.05092 -0.54772 D3 -0.10599 -0.00105 -0.00205 -0.00526 -0.00733 -0.11332 D4 2.72265 0.00013 0.01624 0.00882 0.02507 2.74772 D5 -0.54112 -0.00330 0.00609 -0.00834 -0.00230 -0.54342 D6 2.31240 -0.00065 0.00998 0.00674 0.01670 2.32910 D7 2.42704 -0.00099 0.01565 0.00679 0.02244 2.44948 D8 -1.00263 0.00166 0.01954 0.02187 0.04144 -0.96119 D9 2.74136 0.00084 -0.00333 -0.00426 -0.00758 2.73378 D10 -0.10481 -0.00195 -0.00722 -0.02010 -0.02732 -0.13214 D11 -0.82632 0.00123 -0.00825 -0.00279 -0.01103 -0.83736 D12 2.61069 -0.00156 -0.01214 -0.01863 -0.03078 2.57992 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.041317 0.001800 NO RMS Displacement 0.016943 0.001200 NO Predicted change in Energy=-1.512913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474375 1.638240 -0.206337 2 6 0 0.462339 0.408793 0.355619 3 6 0 -1.637669 0.932031 -0.039586 4 6 0 -0.892058 2.060602 -0.003401 5 1 0 1.234961 2.126487 -0.791118 6 1 0 -2.618521 0.902083 0.450597 7 1 0 -1.194452 3.028040 0.374159 8 35 0 -1.627178 -0.510831 -1.301788 9 35 0 1.919833 -0.802956 -0.022791 10 1 0 -0.108304 0.000269 1.187493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351842 0.000000 3 C 2.233219 2.200000 0.000000 4 C 1.444546 2.166047 1.353114 0.000000 5 H 1.076496 2.205090 3.200551 2.269152 0.000000 6 H 3.246459 3.121547 1.096926 2.128134 4.229698 7 H 2.248000 3.099315 2.181944 1.081632 2.841252 8 Br 3.199225 2.821132 1.917058 2.972957 3.925311 9 Br 2.842969 1.932826 3.958065 4.013362 3.104998 10 H 2.228279 1.088366 2.170912 2.505488 3.200010 6 7 8 9 10 6 H 0.000000 7 H 2.559982 0.000000 8 Br 2.459662 3.939499 0.000000 9 Br 4.871130 4.953066 3.781859 0.000000 10 H 2.767213 3.317925 2.960526 2.494654 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204859 1.725407 -0.552003 2 6 0 0.572356 0.820153 0.382310 3 6 0 -1.617686 0.987910 0.507098 4 6 0 -1.115605 2.091084 -0.094434 5 1 0 0.680102 1.998241 -1.478582 6 1 0 -2.412725 1.081198 1.257071 7 1 0 -1.486170 3.103710 -0.009597 8 35 0 -1.664425 -0.830776 -0.097309 9 35 0 2.082394 -0.331005 0.021150 10 1 0 0.326330 0.731886 1.438823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270683 0.7950304 0.6275940 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8558443413 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000307 0.000063 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117815209934 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768792 -0.002133620 -0.000418760 2 6 0.062954938 -0.013549052 0.011611923 3 6 -0.062503385 0.016732731 -0.012973093 4 6 -0.000846950 -0.000027005 0.002165951 5 1 -0.000283113 -0.000236947 0.000413291 6 1 -0.000049345 -0.000232752 0.000525492 7 1 -0.000213487 -0.000331280 -0.001200695 8 35 -0.000047480 0.000224391 0.000009855 9 35 0.000045032 -0.000025105 0.000022890 10 1 0.000174998 -0.000421362 -0.000156854 ------------------------------------------------------------------- Cartesian Forces: Max 0.062954938 RMS 0.016980332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059253264 RMS 0.010747431 Search for a local minimum. Step number 17 out of a maximum of 44 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 12 14 13 15 16 17 DE= -1.74D-04 DEPred=-1.51D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 1.1974D+00 2.7595D-01 Trust test= 1.15D+00 RLast= 9.20D-02 DXMaxT set to 7.12D-01 ITU= 1 1 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.02188 0.03402 0.03913 0.04449 0.05513 Eigenvalues --- 0.06388 0.08141 0.09660 0.14064 0.15566 Eigenvalues --- 0.16503 0.17766 0.19802 0.22461 0.23335 Eigenvalues --- 0.25067 0.29365 0.33542 0.34564 0.35383 Eigenvalues --- 0.46202 0.93321 1.797591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.39318876D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21570 -0.21570 Iteration 1 RMS(Cart)= 0.00511861 RMS(Int)= 0.00003661 Iteration 2 RMS(Cart)= 0.00003694 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55461 0.00020 0.00079 -0.00182 -0.00102 2.55359 R2 2.72980 0.00726 0.00042 0.00087 0.00130 2.73109 R3 2.03428 -0.00053 0.00043 -0.00185 -0.00142 2.03287 R4 4.15740 0.05925 0.00000 0.00000 0.00000 4.15740 R5 3.65251 0.00005 -0.00015 0.00014 -0.00001 3.65250 R6 2.05671 -0.00005 0.00041 -0.00040 0.00001 2.05672 R7 2.55702 0.00118 0.00103 -0.00146 -0.00043 2.55659 R8 2.07289 0.00029 -0.00082 0.00120 0.00038 2.07327 R9 3.62272 -0.00018 0.00076 -0.00127 -0.00052 3.62220 R10 2.04399 -0.00066 -0.00001 -0.00226 -0.00227 2.04172 A1 1.77123 0.01109 0.00043 0.00068 0.00110 1.77232 A2 2.27129 -0.00530 0.00005 -0.00059 -0.00058 2.27071 A3 2.22943 -0.00548 0.00041 0.00023 0.00060 2.23003 A4 2.07381 -0.00028 0.00059 -0.00166 -0.00110 2.07271 A5 2.29664 0.00065 -0.00053 0.00589 0.00532 2.30196 A6 1.88566 -0.00033 0.00134 -0.00376 -0.00246 1.88321 A7 2.09849 0.00020 0.00198 0.00081 0.00279 2.10129 A8 2.26834 -0.00018 -0.00279 0.00128 -0.00151 2.26683 A9 1.85310 0.00005 0.00051 -0.00038 0.00012 1.85322 A10 1.84795 0.01032 -0.00102 -0.00262 -0.00368 1.84426 A11 2.18341 -0.00489 0.00124 0.00402 0.00519 2.18860 A12 2.21590 -0.00464 0.00092 0.00197 0.00282 2.21871 D1 2.87442 0.00099 0.00399 0.00111 0.00510 2.87952 D2 -0.54772 0.00107 0.01098 0.00273 0.01371 -0.53401 D3 -0.11332 -0.00095 -0.00158 -0.00115 -0.00273 -0.11605 D4 2.74772 -0.00087 0.00541 0.00046 0.00588 2.75360 D5 -0.54342 -0.00350 -0.00050 -0.00602 -0.00654 -0.54995 D6 2.32910 -0.00102 0.00360 0.00640 0.01001 2.33911 D7 2.44948 -0.00166 0.00484 -0.00394 0.00090 2.45037 D8 -0.96119 0.00082 0.00894 0.00849 0.01744 -0.94375 D9 2.73378 0.00085 -0.00164 -0.00026 -0.00190 2.73188 D10 -0.13214 -0.00172 -0.00589 -0.01338 -0.01927 -0.15141 D11 -0.83736 0.00109 -0.00238 0.00521 0.00283 -0.83453 D12 2.57992 -0.00147 -0.00664 -0.00791 -0.01455 2.56537 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.012493 0.001800 NO RMS Displacement 0.005126 0.001200 NO Predicted change in Energy=-2.580711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472895 1.636024 -0.208036 2 6 0 0.462227 0.408603 0.357066 3 6 0 -1.637335 0.933821 -0.037883 4 6 0 -0.892193 2.062361 0.000453 5 1 0 1.233413 2.123271 -0.792360 6 1 0 -2.616651 0.898229 0.455433 7 1 0 -1.195850 3.032085 0.367548 8 35 0 -1.624598 -0.504884 -1.304387 9 35 0 1.921292 -0.801564 -0.020320 10 1 0 -0.109874 -0.005186 1.185334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351302 0.000000 3 C 2.230496 2.200000 0.000000 4 C 1.445232 2.167151 1.352889 0.000000 5 H 1.075746 2.203632 3.197690 2.269463 0.000000 6 H 3.244970 3.119118 1.097127 2.129781 4.228559 7 H 2.250554 3.103544 2.182200 1.080431 2.841240 8 Br 3.191387 2.819525 1.916785 2.971493 3.916324 9 Br 2.841642 1.932821 3.959255 4.014748 3.102238 10 H 2.230396 1.088369 2.170514 2.508129 3.200940 6 7 8 9 10 6 H 0.000000 7 H 2.565100 0.000000 8 Br 2.459647 3.935650 0.000000 9 Br 4.869145 4.956196 3.782881 0.000000 10 H 2.762760 3.327631 2.956822 2.492680 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200002 1.719196 -0.554637 2 6 0 0.571499 0.819301 0.382484 3 6 0 -1.618432 0.986910 0.509396 4 6 0 -1.118242 2.090268 -0.092866 5 1 0 0.673907 1.990047 -1.481613 6 1 0 -2.409175 1.076958 1.264581 7 1 0 -1.494138 3.100507 -0.019046 8 35 0 -1.663865 -0.830698 -0.097485 9 35 0 2.083714 -0.328958 0.021232 10 1 0 0.325722 0.726413 1.438663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5325004 0.7944784 0.6277272 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8747123952 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 -0.000086 -0.000413 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117783946916 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560820 -0.001291535 0.000612428 2 6 0.062816845 -0.014217212 0.011324120 3 6 -0.062941864 0.016409579 -0.012311801 4 6 -0.000504339 -0.000479773 0.000664998 5 1 -0.000080211 -0.000032587 0.000117563 6 1 0.000035653 -0.000001854 0.000342429 7 1 -0.000069071 -0.000134501 -0.000519146 8 35 -0.000218737 -0.000074454 -0.000201043 9 35 0.000211866 -0.000139669 -0.000015800 10 1 0.000189035 -0.000037994 -0.000013748 ------------------------------------------------------------------- Cartesian Forces: Max 0.062941864 RMS 0.016992907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059502632 RMS 0.010789040 Search for a local minimum. Step number 18 out of a maximum of 44 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 12 14 13 15 16 17 18 DE= -3.13D-05 DEPred=-2.58D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.1974D+00 1.1246D-01 Trust test= 1.21D+00 RLast= 3.75D-02 DXMaxT set to 7.12D-01 ITU= 1 1 1 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01684 0.03378 0.03854 0.04676 0.05524 Eigenvalues --- 0.06280 0.08267 0.09709 0.13586 0.15437 Eigenvalues --- 0.16579 0.17809 0.20055 0.22350 0.23691 Eigenvalues --- 0.27705 0.29194 0.33545 0.34519 0.35393 Eigenvalues --- 0.46607 0.88861 1.799671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.30678229D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29339 -0.28162 -0.01177 Iteration 1 RMS(Cart)= 0.00347077 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000756 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55359 0.00038 -0.00026 -0.00132 -0.00157 2.55202 R2 2.73109 0.00678 0.00040 0.00101 0.00141 2.73251 R3 2.03287 -0.00014 -0.00039 0.00009 -0.00030 2.03256 R4 4.15740 0.05950 0.00000 0.00000 0.00000 4.15740 R5 3.65250 0.00025 -0.00001 0.00197 0.00196 3.65446 R6 2.05672 -0.00010 0.00002 -0.00013 -0.00011 2.05661 R7 2.55659 0.00176 -0.00007 -0.00074 -0.00081 2.55578 R8 2.07327 0.00012 0.00007 0.00044 0.00051 2.07377 R9 3.62220 0.00019 -0.00011 0.00057 0.00046 3.62266 R10 2.04172 -0.00028 -0.00067 -0.00032 -0.00099 2.04073 A1 1.77232 0.01068 0.00035 -0.00089 -0.00055 1.77177 A2 2.27071 -0.00504 -0.00017 0.00093 0.00076 2.27146 A3 2.23003 -0.00537 0.00020 0.00001 0.00020 2.23023 A4 2.07271 -0.00010 -0.00029 -0.00044 -0.00074 2.07197 A5 2.30196 0.00016 0.00153 0.00064 0.00216 2.30412 A6 1.88321 -0.00009 -0.00065 -0.00052 -0.00118 1.88203 A7 2.10129 -0.00025 0.00093 -0.00099 -0.00006 2.10122 A8 2.26683 0.00029 -0.00060 0.00100 0.00041 2.26723 A9 1.85322 -0.00004 0.00006 0.00007 0.00013 1.85335 A10 1.84426 0.01108 -0.00114 0.00140 0.00024 1.84450 A11 2.18860 -0.00548 0.00159 -0.00079 0.00078 2.18938 A12 2.21871 -0.00498 0.00088 -0.00014 0.00071 2.21943 D1 2.87952 0.00093 0.00172 0.00146 0.00318 2.88270 D2 -0.53401 0.00079 0.00462 -0.00037 0.00425 -0.52976 D3 -0.11605 -0.00081 -0.00089 0.00113 0.00024 -0.11581 D4 2.75360 -0.00095 0.00202 -0.00071 0.00131 2.75491 D5 -0.54995 -0.00320 -0.00195 0.00181 -0.00014 -0.55010 D6 2.33911 -0.00115 0.00313 0.00368 0.00681 2.34592 D7 2.45037 -0.00152 0.00053 0.00224 0.00276 2.45314 D8 -0.94375 0.00053 0.00560 0.00411 0.00972 -0.93403 D9 2.73188 0.00075 -0.00065 -0.00343 -0.00408 2.72780 D10 -0.15141 -0.00131 -0.00598 -0.00523 -0.01121 -0.16262 D11 -0.83453 0.00072 0.00070 -0.00319 -0.00250 -0.83702 D12 2.56537 -0.00134 -0.00463 -0.00499 -0.00962 2.55574 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.009143 0.001800 NO RMS Displacement 0.003471 0.001200 NO Predicted change in Energy=-7.378131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473478 1.635321 -0.208041 2 6 0 0.462215 0.408609 0.356602 3 6 0 -1.637499 0.933997 -0.037314 4 6 0 -0.892212 2.061926 0.001143 5 1 0 1.234554 2.123704 -0.790391 6 1 0 -2.615199 0.897383 0.459713 7 1 0 -1.196555 3.032926 0.362710 8 35 0 -1.628759 -0.503075 -1.306074 9 35 0 1.924643 -0.800058 -0.017884 10 1 0 -0.111341 -0.007975 1.182384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350471 0.000000 3 C 2.230970 2.200000 0.000000 4 C 1.445980 2.166628 1.352462 0.000000 5 H 1.075587 2.203101 3.198628 2.270127 0.000000 6 H 3.245054 3.117693 1.097394 2.129584 4.229329 7 H 2.251237 3.104609 2.181732 1.079906 2.840179 8 Br 3.193402 2.822735 1.917030 2.971624 3.919753 9 Br 2.841322 1.933860 3.961841 4.015717 3.101835 10 H 2.230632 1.088313 2.168901 2.507903 3.201146 6 7 8 9 10 6 H 0.000000 7 H 2.565640 0.000000 8 Br 2.460153 3.933821 0.000000 9 Br 4.870275 4.957671 3.791345 0.000000 10 H 2.758847 3.331162 2.956367 2.492643 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203169 1.717109 -0.554933 2 6 0 0.572958 0.817328 0.381774 3 6 0 -1.616611 0.988430 0.510268 4 6 0 -1.114866 2.090503 -0.092096 5 1 0 0.677961 1.989010 -1.480962 6 1 0 -2.404289 1.080333 1.268814 7 1 0 -1.491734 3.100184 -0.023453 8 35 0 -1.669347 -0.828927 -0.097546 9 35 0 2.087183 -0.330247 0.021209 10 1 0 0.325904 0.721323 1.437318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5354302 0.7914392 0.6260263 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8540411548 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000062 0.000613 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117775149147 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059859 -0.000487834 0.000554016 2 6 0.063059607 -0.015228461 0.011506015 3 6 -0.063261563 0.015915199 -0.012107336 4 6 0.000132647 -0.000252059 -0.000016437 5 1 -0.000060279 -0.000001556 0.000036035 6 1 0.000062766 0.000040639 0.000160670 7 1 -0.000035267 -0.000006167 -0.000153286 8 35 -0.000042200 0.000040374 -0.000012732 9 35 -0.000014402 -0.000010335 -0.000003898 10 1 0.000218549 -0.000009800 0.000036952 ------------------------------------------------------------------- Cartesian Forces: Max 0.063261563 RMS 0.017071867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059406389 RMS 0.010768142 Search for a local minimum. Step number 19 out of a maximum of 44 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 12 14 13 15 16 17 18 19 DE= -8.80D-06 DEPred=-7.38D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.1974D+00 6.2865D-02 Trust test= 1.19D+00 RLast= 2.10D-02 DXMaxT set to 7.12D-01 ITU= 1 1 1 1 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01573 0.03297 0.03829 0.04701 0.05644 Eigenvalues --- 0.06059 0.08370 0.10001 0.12584 0.15323 Eigenvalues --- 0.16632 0.17951 0.20136 0.22338 0.23640 Eigenvalues --- 0.27764 0.29259 0.33625 0.34738 0.35417 Eigenvalues --- 0.48045 0.79642 1.771411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.25919001D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35539 -0.29604 -0.13438 0.07503 Iteration 1 RMS(Cart)= 0.00156220 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55202 0.00129 -0.00089 -0.00001 -0.00091 2.55111 R2 2.73251 0.00633 0.00043 -0.00065 -0.00023 2.73228 R3 2.03256 -0.00006 -0.00034 0.00009 -0.00025 2.03232 R4 4.15740 0.05941 0.00000 0.00000 0.00000 4.15740 R5 3.65446 0.00000 0.00075 -0.00004 0.00070 3.65517 R6 2.05661 -0.00008 -0.00018 -0.00009 -0.00027 2.05634 R7 2.55578 0.00213 -0.00067 0.00024 -0.00044 2.55535 R8 2.07377 0.00002 0.00049 -0.00023 0.00025 2.07403 R9 3.62266 -0.00002 -0.00013 -0.00024 -0.00037 3.62229 R10 2.04073 -0.00005 -0.00048 0.00017 -0.00032 2.04041 A1 1.77177 0.01092 -0.00028 0.00066 0.00038 1.77215 A2 2.27146 -0.00514 0.00022 -0.00018 0.00006 2.27152 A3 2.23023 -0.00553 -0.00004 -0.00065 -0.00066 2.22957 A4 2.07197 -0.00005 -0.00054 0.00026 -0.00026 2.07171 A5 2.30412 0.00013 0.00127 -0.00026 0.00103 2.30515 A6 1.88203 -0.00009 -0.00103 -0.00006 -0.00107 1.88096 A7 2.10122 -0.00013 -0.00055 0.00011 -0.00043 2.10079 A8 2.26723 0.00008 0.00103 -0.00100 0.00003 2.26726 A9 1.85335 0.00006 -0.00012 0.00089 0.00077 1.85411 A10 1.84450 0.01085 0.00022 0.00014 0.00035 1.84485 A11 2.18938 -0.00539 0.00015 0.00000 0.00017 2.18956 A12 2.21943 -0.00490 0.00010 -0.00006 0.00005 2.21948 D1 2.88270 0.00079 0.00004 -0.00130 -0.00126 2.88144 D2 -0.52976 0.00069 -0.00150 -0.00159 -0.00308 -0.53284 D3 -0.11581 -0.00085 0.00047 -0.00006 0.00041 -0.11540 D4 2.75491 -0.00094 -0.00107 -0.00034 -0.00141 2.75351 D5 -0.55010 -0.00309 -0.00027 0.00162 0.00136 -0.54874 D6 2.34592 -0.00114 0.00176 0.00193 0.00370 2.34962 D7 2.45314 -0.00152 -0.00065 0.00047 -0.00018 2.45296 D8 -0.93403 0.00043 0.00138 0.00078 0.00216 -0.93187 D9 2.72780 0.00086 -0.00099 -0.00200 -0.00300 2.72480 D10 -0.16262 -0.00110 -0.00308 -0.00234 -0.00541 -0.16803 D11 -0.83702 0.00089 0.00011 -0.00175 -0.00164 -0.83866 D12 2.55574 -0.00107 -0.00197 -0.00208 -0.00406 2.55169 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.005887 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-1.788584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473587 1.635272 -0.206643 2 6 0 0.461990 0.408539 0.356796 3 6 0 -1.637594 0.934105 -0.037578 4 6 0 -0.892271 2.061732 0.000899 5 1 0 1.234574 2.123825 -0.788727 6 1 0 -2.614600 0.897513 0.461110 7 1 0 -1.197350 3.033380 0.359594 8 35 0 -1.629587 -0.502481 -1.306594 9 35 0 1.924686 -0.800031 -0.018879 10 1 0 -0.110110 -0.009096 1.182869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349990 0.000000 3 C 2.230987 2.200000 0.000000 4 C 1.445859 2.166502 1.352232 0.000000 5 H 1.075457 2.202570 3.198282 2.269545 0.000000 6 H 3.244547 3.116951 1.097529 2.129229 4.228720 7 H 2.251080 3.105351 2.181402 1.079738 2.839047 8 Br 3.194249 2.823387 1.916832 2.971256 3.920343 9 Br 2.841064 1.934232 3.961996 4.015635 3.101266 10 H 2.230558 1.088170 2.170789 2.509413 3.200737 6 7 8 9 10 6 H 0.000000 7 H 2.565313 0.000000 8 Br 2.460693 3.932598 0.000000 9 Br 4.870027 4.958365 3.792045 0.000000 10 H 2.759592 3.334146 2.957983 2.492021 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204069 1.717495 -0.553796 2 6 0 0.573165 0.817478 0.382265 3 6 0 -1.616456 0.988515 0.509962 4 6 0 -1.114595 2.090170 -0.092551 5 1 0 0.678904 1.989404 -1.479649 6 1 0 -2.403132 1.081332 1.269630 7 1 0 -1.493086 3.099254 -0.026764 8 35 0 -1.669900 -0.828729 -0.097501 9 35 0 2.087402 -0.330498 0.021030 10 1 0 0.327653 0.721027 1.437980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5357476 0.7911933 0.6258696 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8541537551 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000008 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117772741238 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120206 -0.000058807 0.000176165 2 6 0.063136147 -0.015794155 0.011779179 3 6 -0.063336228 0.015589255 -0.011938680 4 6 0.000249632 0.000074621 -0.000066546 5 1 0.000042204 0.000053132 -0.000000447 6 1 0.000052739 0.000027249 0.000042518 7 1 -0.000036990 0.000056483 -0.000014372 8 35 -0.000016296 0.000008743 0.000006859 9 35 -0.000036984 0.000011442 -0.000009065 10 1 0.000065982 0.000032037 0.000024389 ------------------------------------------------------------------- Cartesian Forces: Max 0.063336228 RMS 0.017099275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059277284 RMS 0.010743952 Search for a local minimum. Step number 20 out of a maximum of 44 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 12 14 13 15 16 17 18 19 20 DE= -2.41D-06 DEPred=-1.79D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-03 DXNew= 1.1974D+00 2.9508D-02 Trust test= 1.35D+00 RLast= 9.84D-03 DXMaxT set to 7.12D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01432 0.02887 0.03781 0.04122 0.05573 Eigenvalues --- 0.06080 0.08092 0.09696 0.12595 0.15550 Eigenvalues --- 0.16792 0.17921 0.20191 0.22372 0.23724 Eigenvalues --- 0.28729 0.30278 0.33722 0.34819 0.35453 Eigenvalues --- 0.47039 0.88777 1.739361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.24318350D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62480 -0.73968 0.03600 0.10791 -0.02904 Iteration 1 RMS(Cart)= 0.00100887 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55111 0.00188 -0.00020 0.00012 -0.00008 2.55103 R2 2.73228 0.00643 -0.00035 0.00002 -0.00034 2.73194 R3 2.03232 0.00005 0.00005 0.00010 0.00015 2.03247 R4 4.15740 0.05928 0.00000 0.00000 0.00000 4.15740 R5 3.65517 -0.00003 0.00019 -0.00028 -0.00009 3.65508 R6 2.05634 -0.00003 -0.00010 -0.00004 -0.00015 2.05620 R7 2.55535 0.00252 -0.00001 0.00029 0.00028 2.55562 R8 2.07403 -0.00003 -0.00004 0.00000 -0.00004 2.07399 R9 3.62229 -0.00001 -0.00014 -0.00001 -0.00015 3.62214 R10 2.04041 0.00006 0.00009 0.00006 0.00016 2.04057 A1 1.77215 0.01080 0.00027 0.00001 0.00027 1.77242 A2 2.27152 -0.00510 0.00000 -0.00004 -0.00004 2.27149 A3 2.22957 -0.00545 -0.00043 0.00007 -0.00036 2.22920 A4 2.07171 0.00001 0.00009 0.00000 0.00008 2.07179 A5 2.30515 0.00000 -0.00010 -0.00006 -0.00017 2.30499 A6 1.88096 0.00000 -0.00016 0.00005 -0.00012 1.88084 A7 2.10079 -0.00007 -0.00022 -0.00026 -0.00047 2.10032 A8 2.26726 0.00006 -0.00029 0.00026 -0.00002 2.26724 A9 1.85411 0.00002 0.00052 0.00008 0.00060 1.85472 A10 1.84485 0.01075 0.00034 -0.00002 0.00032 1.84517 A11 2.18956 -0.00533 -0.00022 0.00027 0.00005 2.18961 A12 2.21948 -0.00486 -0.00015 -0.00016 -0.00030 2.21918 D1 2.88144 0.00081 -0.00102 -0.00045 -0.00147 2.87997 D2 -0.53284 0.00079 -0.00202 -0.00054 -0.00256 -0.53540 D3 -0.11540 -0.00088 0.00023 -0.00074 -0.00050 -0.11590 D4 2.75351 -0.00089 -0.00077 -0.00082 -0.00159 2.75192 D5 -0.54874 -0.00307 0.00132 0.00010 0.00142 -0.54732 D6 2.34962 -0.00117 0.00122 0.00042 0.00165 2.35127 D7 2.45296 -0.00146 0.00015 0.00036 0.00052 2.45348 D8 -0.93187 0.00044 0.00006 0.00068 0.00074 -0.93113 D9 2.72480 0.00092 -0.00148 -0.00035 -0.00182 2.72298 D10 -0.16803 -0.00100 -0.00137 -0.00076 -0.00212 -0.17016 D11 -0.83866 0.00094 -0.00128 -0.00005 -0.00133 -0.84000 D12 2.55169 -0.00098 -0.00118 -0.00046 -0.00163 2.55005 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003056 0.001800 NO RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-3.431682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473747 1.635493 -0.205745 2 6 0 0.461952 0.408416 0.356841 3 6 0 -1.637618 0.933870 -0.037756 4 6 0 -0.892229 2.061640 0.000400 5 1 0 1.234965 2.124392 -0.787384 6 1 0 -2.614152 0.897616 0.461833 7 1 0 -1.197961 3.033588 0.357977 8 35 0 -1.630021 -0.502687 -1.306686 9 35 0 1.924113 -0.800386 -0.019929 10 1 0 -0.109471 -0.009184 1.183297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349948 0.000000 3 C 2.231223 2.200000 0.000000 4 C 1.445678 2.166565 1.352378 0.000000 5 H 1.075537 2.202583 3.198596 2.269250 0.000000 6 H 3.244263 3.116529 1.097508 2.129059 4.228620 7 H 2.251013 3.105936 2.181449 1.079822 2.838595 8 Br 3.195266 2.823788 1.916752 2.971294 3.921653 9 Br 2.841056 1.934186 3.961551 4.015394 3.101329 10 H 2.230369 1.088092 2.171533 2.510034 3.200506 6 7 8 9 10 6 H 0.000000 7 H 2.564910 0.000000 8 Br 2.461102 3.932305 0.000000 9 Br 4.869410 4.958782 3.791601 0.000000 10 H 2.759751 3.335331 2.958992 2.491830 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204754 1.718447 -0.552944 2 6 0 0.573420 0.817792 0.382612 3 6 0 -1.616260 0.988464 0.509781 4 6 0 -1.114436 2.090168 -0.093001 5 1 0 0.679994 1.990905 -1.478521 6 1 0 -2.402453 1.081918 1.269841 7 1 0 -1.493986 3.099006 -0.028161 8 35 0 -1.669828 -0.828754 -0.097498 9 35 0 2.087060 -0.330750 0.020919 10 1 0 0.328472 0.721554 1.438398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5350472 0.7913750 0.6259232 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8527354340 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000004 0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117772190875 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101993 0.000021680 -0.000031193 2 6 0.063076498 -0.015846972 0.011859569 3 6 -0.063139589 0.015629133 -0.011890007 4 6 0.000148879 0.000094229 0.000011118 5 1 0.000040826 0.000033030 0.000018876 6 1 0.000020430 0.000000876 -0.000004973 7 1 -0.000021700 0.000019966 -0.000004183 8 35 -0.000004492 0.000022640 0.000032121 9 35 -0.000016018 0.000002824 -0.000013565 10 1 -0.000002840 0.000022595 0.000022236 ------------------------------------------------------------------- Cartesian Forces: Max 0.063139589 RMS 0.017071146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059148341 RMS 0.010720207 Search for a local minimum. Step number 21 out of a maximum of 44 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 12 14 13 15 16 17 18 19 20 21 DE= -5.50D-07 DEPred=-3.43D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.54D-03 DXMaxT set to 7.12D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 0 0 0 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.01257 0.02516 0.03570 0.03964 0.05554 Eigenvalues --- 0.06305 0.08087 0.09498 0.12668 0.15626 Eigenvalues --- 0.16408 0.18190 0.20177 0.22421 0.23794 Eigenvalues --- 0.28710 0.30105 0.33721 0.34622 0.35429 Eigenvalues --- 0.45513 0.91037 1.709861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.23620236D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72776 -0.93455 0.18989 0.04837 -0.03147 Iteration 1 RMS(Cart)= 0.00056800 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55103 0.00201 0.00012 0.00000 0.00012 2.55116 R2 2.73194 0.00649 -0.00018 -0.00010 -0.00029 2.73164 R3 2.03247 0.00003 0.00012 -0.00001 0.00011 2.03258 R4 4.15740 0.05915 0.00000 0.00000 0.00000 4.15740 R5 3.65508 -0.00001 -0.00024 0.00015 -0.00009 3.65499 R6 2.05620 0.00001 -0.00005 0.00004 -0.00001 2.05618 R7 2.55562 0.00244 0.00029 0.00002 0.00031 2.55594 R8 2.07399 -0.00002 -0.00008 0.00000 -0.00008 2.07391 R9 3.62214 -0.00004 -0.00006 -0.00021 -0.00027 3.62186 R10 2.04057 0.00002 0.00013 -0.00006 0.00006 2.04063 A1 1.77242 0.01076 0.00016 -0.00001 0.00015 1.77257 A2 2.27149 -0.00509 -0.00007 -0.00005 -0.00011 2.27137 A3 2.22920 -0.00541 -0.00011 0.00009 -0.00001 2.22919 A4 2.07179 0.00001 0.00009 0.00002 0.00012 2.07191 A5 2.30499 -0.00003 -0.00020 -0.00014 -0.00034 2.30464 A6 1.88084 0.00002 0.00008 0.00012 0.00019 1.88103 A7 2.10032 -0.00001 -0.00016 -0.00006 -0.00023 2.10009 A8 2.26724 0.00003 -0.00008 0.00019 0.00011 2.26735 A9 1.85472 -0.00001 0.00028 -0.00010 0.00018 1.85490 A10 1.84517 0.01068 0.00004 0.00003 0.00006 1.84523 A11 2.18961 -0.00530 0.00015 0.00012 0.00027 2.18988 A12 2.21918 -0.00483 -0.00015 -0.00010 -0.00025 2.21892 D1 2.87997 0.00083 -0.00070 -0.00019 -0.00090 2.87907 D2 -0.53540 0.00084 -0.00086 -0.00015 -0.00102 -0.53642 D3 -0.11590 -0.00089 -0.00054 -0.00051 -0.00105 -0.11695 D4 2.75192 -0.00088 -0.00070 -0.00047 -0.00117 2.75075 D5 -0.54732 -0.00310 0.00055 -0.00012 0.00043 -0.54689 D6 2.35127 -0.00119 0.00063 0.00005 0.00069 2.35195 D7 2.45348 -0.00146 0.00039 0.00017 0.00056 2.45404 D8 -0.93113 0.00046 0.00048 0.00034 0.00082 -0.93030 D9 2.72298 0.00096 -0.00070 0.00014 -0.00056 2.72241 D10 -0.17016 -0.00097 -0.00084 -0.00008 -0.00093 -0.17109 D11 -0.84000 0.00097 -0.00050 0.00018 -0.00032 -0.84032 D12 2.55005 -0.00096 -0.00065 -0.00004 -0.00069 2.54937 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-7.890991D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3499 -DE/DX = 0.002 ! ! R2 R(1,4) 1.4457 -DE/DX = 0.0065 ! ! R3 R(1,5) 1.0755 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2 -DE/DX = 0.0591 ! ! R5 R(2,9) 1.9342 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3524 -DE/DX = 0.0024 ! ! R8 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R9 R(3,8) 1.9168 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,4) 101.5523 -DE/DX = 0.0108 ! ! A2 A(2,1,5) 130.1465 -DE/DX = -0.0051 ! ! A3 A(4,1,5) 127.7239 -DE/DX = -0.0054 ! ! A4 A(1,2,9) 118.7049 -DE/DX = 0.0 ! ! A5 A(1,2,10) 132.066 -DE/DX = 0.0 ! ! A6 A(9,2,10) 107.764 -DE/DX = 0.0 ! ! A7 A(4,3,6) 120.3393 -DE/DX = 0.0 ! ! A8 A(4,3,8) 129.9033 -DE/DX = 0.0 ! ! A9 A(6,3,8) 106.2675 -DE/DX = 0.0 ! ! A10 A(1,4,3) 105.7204 -DE/DX = 0.0107 ! ! A11 A(1,4,7) 125.4552 -DE/DX = -0.0053 ! ! A12 A(3,4,7) 127.1495 -DE/DX = -0.0048 ! ! D1 D(4,1,2,9) 165.0098 -DE/DX = 0.0008 ! ! D2 D(4,1,2,10) -30.6762 -DE/DX = 0.0008 ! ! D3 D(5,1,2,9) -6.6406 -DE/DX = -0.0009 ! ! D4 D(5,1,2,10) 157.6734 -DE/DX = -0.0009 ! ! D5 D(2,1,4,3) -31.359 -DE/DX = -0.0031 ! ! D6 D(2,1,4,7) 134.7176 -DE/DX = -0.0012 ! ! D7 D(5,1,4,3) 140.5738 -DE/DX = -0.0015 ! ! D8 D(5,1,4,7) -53.3495 -DE/DX = 0.0005 ! ! D9 D(6,3,4,1) 156.0151 -DE/DX = 0.001 ! ! D10 D(6,3,4,7) -9.7493 -DE/DX = -0.001 ! ! D11 D(8,3,4,1) -48.1284 -DE/DX = 0.001 ! ! D12 D(8,3,4,7) 146.1071 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473747 1.635493 -0.205745 2 6 0 0.461952 0.408416 0.356841 3 6 0 -1.637618 0.933870 -0.037756 4 6 0 -0.892229 2.061640 0.000400 5 1 0 1.234965 2.124392 -0.787384 6 1 0 -2.614152 0.897616 0.461833 7 1 0 -1.197961 3.033588 0.357977 8 35 0 -1.630021 -0.502687 -1.306686 9 35 0 1.924113 -0.800386 -0.019929 10 1 0 -0.109471 -0.009184 1.183297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349948 0.000000 3 C 2.231223 2.200000 0.000000 4 C 1.445678 2.166565 1.352378 0.000000 5 H 1.075537 2.202583 3.198596 2.269250 0.000000 6 H 3.244263 3.116529 1.097508 2.129059 4.228620 7 H 2.251013 3.105936 2.181449 1.079822 2.838595 8 Br 3.195266 2.823788 1.916752 2.971294 3.921653 9 Br 2.841056 1.934186 3.961551 4.015394 3.101329 10 H 2.230369 1.088092 2.171533 2.510034 3.200506 6 7 8 9 10 6 H 0.000000 7 H 2.564910 0.000000 8 Br 2.461102 3.932305 0.000000 9 Br 4.869410 4.958782 3.791601 0.000000 10 H 2.759751 3.335331 2.958992 2.491830 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204754 1.718447 -0.552944 2 6 0 0.573420 0.817792 0.382612 3 6 0 -1.616260 0.988464 0.509781 4 6 0 -1.114436 2.090168 -0.093001 5 1 0 0.679994 1.990905 -1.478521 6 1 0 -2.402453 1.081918 1.269841 7 1 0 -1.493986 3.099006 -0.028161 8 35 0 -1.669828 -0.828754 -0.097498 9 35 0 2.087060 -0.330750 0.020919 10 1 0 0.328472 0.721554 1.438398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5350472 0.7913750 0.6259232 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13308 -0.98829 -0.97558 -0.91776 -0.81847 Alpha occ. eigenvalues -- -0.71561 -0.63807 -0.58553 -0.56050 -0.51596 Alpha occ. eigenvalues -- -0.46712 -0.45807 -0.42285 -0.39866 -0.39667 Alpha occ. eigenvalues -- -0.38146 -0.35519 Alpha virt. eigenvalues -- -0.03005 -0.01101 -0.00194 0.02232 0.12777 Alpha virt. eigenvalues -- 0.15716 0.17113 0.17947 0.18493 0.19359 Alpha virt. eigenvalues -- 0.20859 4.11821 4.13115 4.13522 4.15893 Alpha virt. eigenvalues -- 4.16483 4.18374 4.18614 4.21590 4.21841 Alpha virt. eigenvalues -- 4.23242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.059948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121104 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829632 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.825820 0.000000 0.000000 0.000000 8 Br 0.000000 7.076459 0.000000 0.000000 9 Br 0.000000 0.000000 7.140381 0.000000 10 H 0.000000 0.000000 0.000000 0.810135 Mulliken charges: 1 1 C -0.157020 2 C -0.059948 3 C -0.166123 4 C -0.121104 5 H 0.186622 6 H 0.170368 7 H 0.174180 8 Br -0.076459 9 Br -0.140381 10 H 0.189865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029602 2 C 0.129917 3 C 0.004245 4 C 0.053076 8 Br -0.076459 9 Br -0.140381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1594 Y= 2.6168 Z= 0.7000 Tot= 2.9465 N-N= 1.308527354340D+02 E-N=-2.231456760109D+02 KE=-1.686649263913D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.4737466453,1.6354931381,- 0.2057451672|C,0.461951731,0.4084163245,0.3568407368|C,-1.6376176348,0 .9338703368,-0.037756169|C,-0.8922288004,2.0616403314,0.0003997455|H,1 .2349654969,2.1243917493,-0.7873840034|H,-2.6141520234,0.8976156846,0. 4618334079|H,-1.1979610105,3.0335883925,0.3579768457|Br,-1.6300208887, -0.5026873147,-1.3066855759|Br,1.9241130455,-0.8003864081,-0.019929091 5|H,-0.1094705608,-0.0091842346,1.1832972713||Version=EM64W-G09RevD.01 |State=1-A|HF=0.1177722|RMSD=6.324e-009|RMSF=1.707e-002|Dipole=-0.4430 329,0.9304284,0.5309375|PG=C01 [X(C4H4Br2)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:54:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4737466453,1.6354931381,-0.2057451672 C,0,0.461951731,0.4084163245,0.3568407368 C,0,-1.6376176348,0.9338703368,-0.037756169 C,0,-0.8922288004,2.0616403314,0.0003997455 H,0,1.2349654969,2.1243917493,-0.7873840034 H,0,-2.6141520234,0.8976156846,0.4618334079 H,0,-1.1979610105,3.0335883925,0.3579768457 Br,0,-1.6300208887,-0.5026873147,-1.3066855759 Br,0,1.9241130455,-0.8003864081,-0.0199290915 H,0,-0.1094705608,-0.0091842346,1.1832972713 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3499 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4457 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,9) 1.9342 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3524 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.9168 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 101.5523 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 130.1465 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 127.7239 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 118.7049 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 132.066 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 107.764 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 120.3393 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 129.9033 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 106.2675 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 105.7204 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 125.4552 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 127.1495 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) 165.0098 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -30.6762 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -6.6406 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 157.6734 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -31.359 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 134.7176 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 140.5738 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) -53.3495 calculate D2E/DX2 analytically ! ! D9 D(6,3,4,1) 156.0151 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -9.7493 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,1) -48.1284 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 146.1071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473747 1.635493 -0.205745 2 6 0 0.461952 0.408416 0.356841 3 6 0 -1.637618 0.933870 -0.037756 4 6 0 -0.892229 2.061640 0.000400 5 1 0 1.234965 2.124392 -0.787384 6 1 0 -2.614152 0.897616 0.461833 7 1 0 -1.197961 3.033588 0.357977 8 35 0 -1.630021 -0.502687 -1.306686 9 35 0 1.924113 -0.800386 -0.019929 10 1 0 -0.109471 -0.009184 1.183297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349948 0.000000 3 C 2.231223 2.200000 0.000000 4 C 1.445678 2.166565 1.352378 0.000000 5 H 1.075537 2.202583 3.198596 2.269250 0.000000 6 H 3.244263 3.116529 1.097508 2.129059 4.228620 7 H 2.251013 3.105936 2.181449 1.079822 2.838595 8 Br 3.195266 2.823788 1.916752 2.971294 3.921653 9 Br 2.841056 1.934186 3.961551 4.015394 3.101329 10 H 2.230369 1.088092 2.171533 2.510034 3.200506 6 7 8 9 10 6 H 0.000000 7 H 2.564910 0.000000 8 Br 2.461102 3.932305 0.000000 9 Br 4.869410 4.958782 3.791601 0.000000 10 H 2.759751 3.335331 2.958992 2.491830 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204754 1.718447 -0.552944 2 6 0 0.573420 0.817792 0.382612 3 6 0 -1.616260 0.988464 0.509781 4 6 0 -1.114436 2.090168 -0.093001 5 1 0 0.679994 1.990905 -1.478521 6 1 0 -2.402453 1.081918 1.269841 7 1 0 -1.493986 3.099006 -0.028161 8 35 0 -1.669828 -0.828754 -0.097498 9 35 0 2.087060 -0.330750 0.020919 10 1 0 0.328472 0.721554 1.438398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5350472 0.7913750 0.6259232 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8527354340 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.117772190874 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0070 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 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=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=2.97D-01 Max=2.35D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.57D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.11D-02 Max=7.07D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=3.36D-03 Max=2.26D-02 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=8.38D-04 Max=4.43D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.95D-04 Max=9.30D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=4.13D-05 Max=2.38D-04 NDo= 33 LinEq1: Iter= 7 NonCon= 33 RMS=9.66D-06 Max=5.62D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 33 RMS=2.58D-06 Max=1.29D-05 NDo= 33 LinEq1: Iter= 9 NonCon= 17 RMS=5.77D-07 Max=2.89D-06 NDo= 33 LinEq1: Iter= 10 NonCon= 3 RMS=1.02D-07 Max=6.08D-07 NDo= 33 LinEq1: Iter= 11 NonCon= 3 RMS=1.70D-08 Max=8.19D-08 NDo= 33 LinEq1: Iter= 12 NonCon= 0 RMS=3.19D-09 Max=2.65D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 58.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13308 -0.98829 -0.97558 -0.91776 -0.81847 Alpha occ. eigenvalues -- -0.71561 -0.63807 -0.58553 -0.56050 -0.51596 Alpha occ. eigenvalues -- -0.46712 -0.45807 -0.42285 -0.39866 -0.39667 Alpha occ. eigenvalues -- -0.38146 -0.35519 Alpha virt. eigenvalues -- -0.03005 -0.01101 -0.00194 0.02232 0.12777 Alpha virt. eigenvalues -- 0.15716 0.17113 0.17947 0.18493 0.19359 Alpha virt. eigenvalues -- 0.20859 4.11821 4.13115 4.13522 4.15893 Alpha virt. eigenvalues -- 4.16483 4.18374 4.18614 4.21590 4.21841 Alpha virt. eigenvalues -- 4.23242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.059948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121104 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829632 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.825820 0.000000 0.000000 0.000000 8 Br 0.000000 7.076459 0.000000 0.000000 9 Br 0.000000 0.000000 7.140381 0.000000 10 H 0.000000 0.000000 0.000000 0.810135 Mulliken charges: 1 1 C -0.157020 2 C -0.059948 3 C -0.166123 4 C -0.121104 5 H 0.186622 6 H 0.170368 7 H 0.174180 8 Br -0.076459 9 Br -0.140381 10 H 0.189865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029602 2 C 0.129917 3 C 0.004245 4 C 0.053076 8 Br -0.076459 9 Br -0.140381 APT charges: 1 1 C -0.342117 2 C 0.370262 3 C 0.049580 4 C -0.190721 5 H 0.220981 6 H 0.179862 7 H 0.212164 8 Br -0.229017 9 Br -0.400234 10 H 0.129251 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.121136 2 C 0.499513 3 C 0.229441 4 C 0.021443 8 Br -0.229017 9 Br -0.400234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1594 Y= 2.6168 Z= 0.7000 Tot= 2.9465 N-N= 1.308527354340D+02 E-N=-2.231456760119D+02 KE=-1.686649263922D+01 Exact polarizability: 67.469 -10.559 75.578 -6.503 -6.966 31.402 Approx polarizability: 45.567 -10.497 62.826 -6.094 -7.384 27.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -166.8201 -77.9902 -51.5365 -3.7352 -0.0020 0.0081 Low frequencies --- 0.0297 75.4188 156.7494 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.5653258 7.0144721 5.0773383 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -163.9943 64.8055 152.7680 Red. masses -- 3.2402 12.9693 5.6295 Frc consts -- 0.0513 0.0321 0.0774 IR Inten -- 2.1209 0.2205 0.1700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.08 0.10 0.21 0.19 0.26 0.14 0.20 2 6 -0.02 0.11 0.02 -0.05 0.12 0.15 0.00 0.00 0.20 3 6 0.32 -0.08 0.17 -0.12 0.08 -0.24 0.15 -0.02 -0.18 4 6 0.00 -0.01 -0.07 -0.01 0.12 -0.05 0.14 0.02 -0.15 5 1 0.00 0.01 -0.08 0.23 0.28 0.27 0.55 0.27 0.39 6 1 0.59 -0.13 0.45 -0.37 0.07 -0.49 0.11 0.07 -0.22 7 1 -0.18 -0.08 -0.16 -0.10 0.09 -0.12 -0.02 -0.03 -0.29 8 35 0.01 -0.01 -0.03 0.25 -0.02 0.04 -0.11 -0.07 0.03 9 35 -0.06 0.00 0.02 -0.23 -0.07 -0.05 0.02 0.05 -0.04 10 1 0.23 0.35 0.10 -0.13 0.06 0.12 -0.04 -0.09 0.17 4 5 6 A A A Frequencies -- 276.2605 349.9284 365.2985 Red. masses -- 4.7726 3.7710 4.0129 Frc consts -- 0.2146 0.2721 0.3155 IR Inten -- 0.2863 2.3835 5.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.34 -0.07 0.01 -0.08 -0.02 0.11 -0.15 -0.13 2 6 0.12 0.18 -0.29 0.28 0.31 0.20 0.03 -0.10 -0.06 3 6 0.00 -0.02 -0.09 -0.09 -0.05 -0.03 0.06 0.06 -0.04 4 6 0.00 0.10 0.15 0.00 -0.09 0.04 0.27 0.07 0.18 5 1 -0.10 0.60 -0.05 -0.24 -0.39 -0.25 -0.03 -0.33 -0.24 6 1 -0.06 -0.07 -0.12 -0.23 -0.01 -0.17 0.03 0.04 -0.07 7 1 -0.03 0.08 0.45 0.08 -0.06 0.10 0.58 0.17 0.51 8 35 -0.03 -0.06 0.01 -0.03 -0.01 -0.01 0.00 -0.05 -0.01 9 35 0.02 -0.04 0.03 0.00 -0.01 -0.01 -0.08 0.07 0.01 10 1 0.03 0.06 -0.30 0.28 0.51 0.20 0.00 0.01 -0.05 7 8 9 A A A Frequencies -- 509.5781 621.5481 745.7238 Red. masses -- 4.9345 4.4231 4.1496 Frc consts -- 0.7549 1.0068 1.3596 IR Inten -- 21.6176 20.3624 90.7460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.02 0.06 0.01 0.02 -0.12 -0.08 0.18 2 6 -0.19 0.07 0.15 0.17 0.02 -0.04 0.33 -0.17 -0.10 3 6 0.06 0.22 -0.07 -0.13 0.32 0.33 0.15 -0.01 -0.13 4 6 -0.05 0.36 0.03 0.02 0.03 -0.08 -0.10 0.15 0.01 5 1 -0.28 -0.45 -0.17 0.14 0.19 0.11 -0.42 -0.19 -0.03 6 1 0.17 0.03 0.05 -0.15 0.29 0.22 0.11 -0.15 -0.13 7 1 0.05 0.39 0.07 0.04 0.09 -0.65 -0.42 0.04 -0.42 8 35 0.00 -0.06 -0.01 0.00 -0.07 -0.03 -0.01 0.01 0.00 9 35 0.06 -0.04 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.01 10 1 0.15 0.34 0.24 -0.12 -0.21 -0.12 0.16 -0.25 -0.11 10 11 12 A A A Frequencies -- 792.2516 895.2247 938.7731 Red. masses -- 1.2987 1.7128 1.2637 Frc consts -- 0.4803 0.8088 0.6562 IR Inten -- 41.0521 38.0017 58.5765 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.09 0.10 0.10 -0.06 -0.08 -0.03 2 6 -0.07 -0.05 -0.04 0.01 -0.11 -0.06 0.02 -0.04 0.00 3 6 0.02 -0.02 0.05 -0.11 0.02 -0.02 -0.06 0.00 -0.05 4 6 0.07 -0.01 0.07 -0.03 -0.04 -0.08 0.04 0.02 0.05 5 1 -0.18 -0.18 -0.17 -0.20 -0.34 -0.18 0.27 0.56 0.33 6 1 -0.44 0.04 -0.42 0.31 0.03 0.40 0.14 -0.04 0.16 7 1 -0.31 -0.13 -0.45 0.15 0.02 0.25 -0.01 0.01 -0.24 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.24 0.36 0.08 0.37 0.52 0.08 0.28 0.54 0.11 13 14 15 A A A Frequencies -- 944.1610 1109.5546 1142.3768 Red. masses -- 1.4194 1.0780 1.0949 Frc consts -- 0.7455 0.7819 0.8418 IR Inten -- 15.6115 3.8131 5.3470 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 -0.02 0.02 0.04 -0.02 -0.02 0.00 2 6 -0.02 0.05 0.01 -0.02 0.01 0.02 0.00 -0.01 0.04 3 6 -0.09 -0.02 -0.08 0.02 -0.03 -0.01 0.01 0.02 -0.02 4 6 0.07 0.01 0.11 0.02 -0.04 -0.01 0.06 -0.02 -0.02 5 1 -0.11 -0.20 -0.17 -0.56 0.34 -0.14 -0.40 0.31 -0.09 6 1 0.42 -0.10 0.45 0.01 -0.02 -0.01 0.11 0.68 0.03 7 1 -0.30 -0.11 -0.52 0.62 0.20 -0.34 -0.37 -0.20 0.27 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.22 -0.25 -0.07 -0.03 -0.06 0.01 -0.04 -0.02 0.03 16 17 18 A A A Frequencies -- 1195.2567 1250.4440 1366.3217 Red. masses -- 1.2153 1.0881 4.3376 Frc consts -- 1.0230 1.0024 4.7710 IR Inten -- 4.2346 35.9200 24.8959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.03 0.00 0.00 0.02 0.35 -0.12 -0.11 2 6 0.00 0.03 -0.04 0.03 -0.02 -0.01 -0.03 -0.01 0.02 3 6 0.00 -0.06 -0.01 0.02 -0.05 0.01 0.01 -0.08 0.01 4 6 0.01 -0.02 0.03 -0.04 0.02 0.03 -0.34 0.13 0.12 5 1 0.35 -0.33 0.13 0.10 -0.13 0.03 -0.07 0.32 -0.17 6 1 0.06 0.66 0.00 0.03 0.30 -0.01 0.00 0.53 0.00 7 1 0.28 0.10 -0.20 0.12 0.07 -0.09 0.04 0.25 -0.18 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.35 -0.22 0.01 -0.77 0.49 -0.12 0.39 -0.15 0.08 19 20 21 A A A Frequencies -- 1631.3833 1664.2287 2693.9909 Red. masses -- 8.0791 8.5778 1.0811 Frc consts -- 12.6686 13.9975 4.6228 IR Inten -- 39.4755 19.5520 67.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.24 0.28 -0.10 0.30 -0.30 0.00 0.00 0.01 2 6 -0.17 0.26 -0.26 0.13 -0.27 0.27 0.01 0.01 -0.07 3 6 0.20 0.35 -0.17 0.15 0.32 -0.16 -0.02 0.00 0.02 4 6 -0.13 -0.33 0.17 -0.20 -0.31 0.21 0.00 0.00 0.00 5 1 -0.03 -0.10 0.31 0.23 -0.05 -0.22 0.03 0.02 -0.06 6 1 0.23 0.01 -0.11 0.15 0.05 -0.12 0.23 -0.02 -0.22 7 1 0.00 -0.28 -0.03 0.18 -0.12 -0.15 -0.01 0.01 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.20 -0.25 -0.09 -0.08 0.29 -0.18 -0.09 0.92 22 23 24 A A A Frequencies -- 2697.2879 2760.5335 2777.4696 Red. masses -- 1.0735 1.0776 1.0822 Frc consts -- 4.6014 4.8385 4.9188 IR Inten -- 161.2986 169.2234 164.8910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 -0.07 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.03 -0.07 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 -0.05 -0.03 0.09 -0.43 -0.26 0.85 6 1 0.67 -0.05 -0.66 -0.07 0.00 0.07 0.02 0.00 -0.02 7 1 -0.04 0.10 0.00 -0.35 0.92 0.04 0.04 -0.10 -0.01 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.03 -0.31 -0.01 0.00 0.02 -0.01 -0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 209.86797 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 711.916212280.513282883.32711 X 0.99957 -0.02813 -0.00879 Y 0.02808 0.99959 -0.00598 Z 0.00895 0.00573 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12166 0.03798 0.03004 Rotational constants (GHZ): 2.53505 0.79138 0.62592 1 imaginary frequencies ignored. Zero-point vibrational energy 161167.9 (Joules/Mol) 38.52005 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.24 219.80 397.48 503.47 525.58 (Kelvin) 733.17 894.27 1072.93 1139.87 1288.03 1350.68 1358.44 1596.40 1643.62 1719.71 1799.11 1965.83 2347.19 2394.45 3876.05 3880.79 3971.79 3996.15 Zero-point correction= 0.061386 (Hartree/Particle) Thermal correction to Energy= 0.067597 Thermal correction to Enthalpy= 0.068541 Thermal correction to Gibbs Free Energy= 0.028278 Sum of electronic and zero-point Energies= 0.179158 Sum of electronic and thermal Energies= 0.185369 Sum of electronic and thermal Enthalpies= 0.186313 Sum of electronic and thermal Free Energies= 0.146050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.417 20.800 84.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.928 Rotational 0.889 2.981 29.927 Vibrational 40.640 14.838 12.885 Vibration 1 0.597 1.971 4.305 Vibration 2 0.619 1.900 2.637 Vibration 3 0.678 1.717 1.557 Vibration 4 0.727 1.575 1.167 Vibration 5 0.739 1.544 1.099 Vibration 6 0.865 1.229 0.635 Q Log10(Q) Ln(Q) Total Bot 0.983951D-13 -13.007026 -29.949785 Total V=0 0.169174D+16 15.228335 35.064536 Vib (Bot) 0.106310D-26 -26.973425 -62.108606 Vib (Bot) 1 0.318465D+01 0.503062 1.158342 Vib (Bot) 2 0.132623D+01 0.122619 0.282341 Vib (Bot) 3 0.697309D+00 -0.156574 -0.360526 Vib (Bot) 4 0.527274D+00 -0.277964 -0.640035 Vib (Bot) 5 0.499977D+00 -0.301050 -0.693193 Vib (Bot) 6 0.319776D+00 -0.495154 -1.140134 Vib (V=0) 0.182783D+02 1.261936 2.905715 Vib (V=0) 1 0.372366D+01 0.570970 1.314707 Vib (V=0) 2 0.191735D+01 0.282702 0.650946 Vib (V=0) 3 0.135804D+01 0.132914 0.306046 Vib (V=0) 4 0.122665D+01 0.088720 0.204286 Vib (V=0) 5 0.120709D+01 0.081740 0.188213 Vib (V=0) 6 0.109351D+01 0.038824 0.089395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119502D+09 8.077374 18.598842 Rotational 0.774505D+06 5.889024 13.559979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101993 0.000021680 -0.000031191 2 6 0.063076498 -0.015846971 0.011859569 3 6 -0.063139589 0.015629131 -0.011890007 4 6 0.000148880 0.000094230 0.000011116 5 1 0.000040825 0.000033030 0.000018875 6 1 0.000020430 0.000000876 -0.000004973 7 1 -0.000021700 0.000019966 -0.000004182 8 35 -0.000004492 0.000022641 0.000032122 9 35 -0.000016017 0.000002823 -0.000013565 10 1 -0.000002841 0.000022594 0.000022235 ------------------------------------------------------------------- Cartesian Forces: Max 0.063139589 RMS 0.017071146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059148341 RMS 0.010720207 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 --- 0.00960 0.01876 0.02516 0.03233 0.04672 Eigenvalues --- 0.05051 0.08056 0.08918 0.09057 0.09315 Eigenvalues --- 0.09780 0.13139 0.14575 0.21037 0.23312 Eigenvalues --- 0.25918 0.26336 0.26511 0.27070 0.30847 Eigenvalues --- 0.40544 0.64082 0.755381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 66.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085833 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55103 0.00201 0.00000 0.00022 0.00022 2.55125 R2 2.73194 0.00649 0.00000 -0.00035 -0.00035 2.73159 R3 2.03247 0.00003 0.00000 0.00014 0.00014 2.03261 R4 4.15740 0.05915 0.00000 0.00000 0.00000 4.15740 R5 3.65508 -0.00001 0.00000 -0.00025 -0.00025 3.65483 R6 2.05620 0.00001 0.00000 0.00005 0.00005 2.05624 R7 2.55562 0.00244 0.00000 0.00037 0.00037 2.55599 R8 2.07399 -0.00002 0.00000 -0.00007 -0.00007 2.07392 R9 3.62214 -0.00004 0.00000 -0.00031 -0.00031 3.62182 R10 2.04057 0.00002 0.00000 0.00007 0.00007 2.04064 A1 1.77242 0.01076 0.00000 0.00016 0.00016 1.77258 A2 2.27149 -0.00509 0.00000 -0.00018 -0.00018 2.27130 A3 2.22920 -0.00541 0.00000 0.00013 0.00013 2.22933 A4 2.07179 0.00001 0.00000 0.00014 0.00014 2.07193 A5 2.30499 -0.00003 0.00000 -0.00057 -0.00057 2.30441 A6 1.88084 0.00002 0.00000 0.00041 0.00041 1.88125 A7 2.10032 -0.00001 0.00000 -0.00024 -0.00024 2.10007 A8 2.26724 0.00003 0.00000 0.00021 0.00021 2.26745 A9 1.85472 -0.00001 0.00000 0.00007 0.00007 1.85479 A10 1.84517 0.01068 0.00000 0.00007 0.00007 1.84524 A11 2.18961 -0.00530 0.00000 0.00037 0.00037 2.18997 A12 2.21918 -0.00483 0.00000 -0.00031 -0.00031 2.21887 D1 2.87997 0.00083 0.00000 -0.00124 -0.00124 2.87872 D2 -0.53540 0.00084 0.00000 -0.00128 -0.00128 -0.53668 D3 -0.11590 -0.00089 0.00000 -0.00204 -0.00204 -0.11794 D4 2.75192 -0.00088 0.00000 -0.00208 -0.00208 2.74984 D5 -0.54732 -0.00310 0.00000 0.00051 0.00051 -0.54681 D6 2.35127 -0.00119 0.00000 0.00098 0.00098 2.35224 D7 2.45348 -0.00146 0.00000 0.00125 0.00125 2.45472 D8 -0.93113 0.00046 0.00000 0.00171 0.00171 -0.92941 D9 2.72298 0.00096 0.00000 -0.00041 -0.00041 2.72257 D10 -0.17016 -0.00097 0.00000 -0.00101 -0.00101 -0.17117 D11 -0.84000 0.00097 0.00000 -0.00029 -0.00029 -0.84029 D12 2.55005 -0.00096 0.00000 -0.00089 -0.00089 2.54916 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-1.704222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.4737466453,1.6354931381,-0.2057451672|C,0.4 61951731,0.4084163245,0.3568407368|C,-1.6376176348,0.9338703368,-0.037 756169|C,-0.8922288004,2.0616403314,0.0003997455|H,1.2349654969,2.1243 917493,-0.7873840034|H,-2.6141520234,0.8976156846,0.4618334079|H,-1.19 79610105,3.0335883925,0.3579768457|Br,-1.6300208887,-0.5026873147,-1.3 066855759|Br,1.9241130455,-0.8003864081,-0.0199290915|H,-0.1094705608, -0.0091842346,1.1832972713||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 77722|RMSD=1.162e-009|RMSF=1.707e-002|ZeroPoint=0.0613856|Thermal=0.06 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YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:54:38 2018.