Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. 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 01-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\cyclopentene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.58416 0.51155 0. H -0.46598 0.51155 0. H -1.94532 1.56973 0. C -2.13122 -0.25409 -1.17992 H -1.92068 0.04017 -2.20561 C -2.87869 -1.29904 -0.73587 H -3.4103 -2.04243 -1.32812 C -2.1313 -0.25406 1.17989 H -1.92081 0.04014 2.2056 C -2.87877 -1.29903 0.73591 H -3.41039 -2.04233 1.32831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.1181 estimate D2E/DX2 ! ! R3 R(1,4) 1.5092 estimate D2E/DX2 ! ! R4 R(1,8) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.3593 estimate D2E/DX2 ! ! R7 R(6,7) 1.089 estimate D2E/DX2 ! ! R8 R(6,10) 1.4718 estimate D2E/DX2 ! ! R9 R(8,9) 1.0876 estimate D2E/DX2 ! ! R10 R(8,10) 1.3593 estimate D2E/DX2 ! ! R11 R(10,11) 1.0891 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8451 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2528 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.2562 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2866 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.2847 estimate D2E/DX2 ! ! A6 A(4,1,8) 102.853 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.9965 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5061 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.4975 estimate D2E/DX2 ! ! A10 A(4,6,7) 127.9886 estimate D2E/DX2 ! ! A11 A(4,6,10) 109.0681 estimate D2E/DX2 ! ! A12 A(7,6,10) 122.9433 estimate D2E/DX2 ! ! A13 A(1,8,9) 121.9991 estimate D2E/DX2 ! ! A14 A(1,8,10) 109.5107 estimate D2E/DX2 ! ! A15 A(9,8,10) 128.4902 estimate D2E/DX2 ! ! A16 A(6,10,8) 109.0622 estimate D2E/DX2 ! ! A17 A(6,10,11) 122.9549 estimate D2E/DX2 ! ! A18 A(8,10,11) 127.9829 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.7967 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.219 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 60.7702 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -119.2141 estimate D2E/DX2 ! ! D5 D(8,1,4,5) -179.9884 estimate D2E/DX2 ! ! D6 D(8,1,4,6) 0.0273 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 60.7957 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -119.2177 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -60.7722 estimate D2E/DX2 ! ! D10 D(3,1,8,10) 119.2143 estimate D2E/DX2 ! ! D11 D(4,1,8,9) 179.9851 estimate D2E/DX2 ! ! D12 D(4,1,8,10) -0.0284 estimate D2E/DX2 ! ! D13 D(1,4,6,7) 179.988 estimate D2E/DX2 ! ! D14 D(1,4,6,10) -0.017 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 0.005 estimate D2E/DX2 ! ! D16 D(5,4,6,10) 180.0 estimate D2E/DX2 ! ! D17 D(4,6,10,8) -0.0017 estimate D2E/DX2 ! ! D18 D(4,6,10,11) -179.9952 estimate D2E/DX2 ! ! D19 D(7,6,10,8) 179.9936 estimate D2E/DX2 ! ! D20 D(7,6,10,11) 0.0001 estimate D2E/DX2 ! ! D21 D(1,8,10,6) 0.0197 estimate D2E/DX2 ! ! D22 D(1,8,10,11) -179.9872 estimate D2E/DX2 ! ! D23 D(9,8,10,6) -179.9949 estimate D2E/DX2 ! ! D24 D(9,8,10,11) -0.0018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584158 0.511551 0.000000 2 1 0 -0.465983 0.511551 0.000000 3 1 0 -1.945321 1.569727 0.000000 4 6 0 -2.131220 -0.254088 -1.179921 5 1 0 -1.920678 0.040170 -2.205613 6 6 0 -2.878688 -1.299038 -0.735867 7 1 0 -3.410303 -2.042435 -1.328122 8 6 0 -2.131299 -0.254065 1.179889 9 1 0 -1.920813 0.040139 2.205603 10 6 0 -2.878768 -1.299026 0.735909 11 1 0 -3.410385 -2.042328 1.328313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 H 1.118112 1.818840 0.000000 4 C 1.509203 2.179778 2.180154 0.000000 5 H 2.280389 2.683853 2.684191 1.087640 0.000000 6 C 2.344257 3.104976 3.105235 1.359343 2.207128 7 H 3.409041 4.117739 4.117984 2.203679 2.706698 8 C 1.509195 2.179813 2.180125 2.359810 3.404785 9 H 2.280406 2.683923 2.684199 3.404793 4.411216 10 C 2.344305 3.105041 3.105258 2.306757 3.371043 11 H 3.409079 4.117793 4.117981 3.335461 4.364019 6 7 8 9 10 6 C 0.000000 7 H 1.089045 0.000000 8 C 2.306660 3.335302 0.000000 9 H 3.370929 4.363818 1.087635 0.000000 10 C 1.471776 2.257302 1.359328 2.207044 0.000000 11 H 2.257437 2.656435 2.203628 2.706498 1.089062 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226062 -0.002028 0.000184 2 1 0 1.876471 -0.003075 -0.909367 3 1 0 1.876729 -0.003140 0.909473 4 6 0 0.287022 1.179453 -0.000131 5 1 0 0.650547 2.204543 -0.000193 6 6 0 -0.998481 0.737532 0.000045 7 1 0 -1.911419 1.331302 0.000082 8 6 0 0.283079 -1.180354 -0.000137 9 1 0 0.643123 -2.206667 -0.000258 10 6 0 -1.000960 -0.734242 0.000064 11 1 0 -1.915788 -1.325129 0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2926223 8.2259063 4.2452190 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.3849720751 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.521605046542E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09767 -0.89373 -0.89229 -0.70217 -0.67862 Alpha occ. eigenvalues -- -0.62689 -0.54683 -0.49244 -0.47513 -0.45792 Alpha occ. eigenvalues -- -0.45321 -0.39859 -0.33545 Alpha virt. eigenvalues -- 0.01978 0.07293 0.14106 0.15864 0.17337 Alpha virt. eigenvalues -- 0.20379 0.21169 0.21422 0.21849 0.22406 Alpha virt. eigenvalues -- 0.23035 0.23396 0.23853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285512 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835058 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.835042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148978 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855628 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851567 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148966 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855637 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166046 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851555 Mulliken charges: 1 1 C -0.285512 2 H 0.164942 3 H 0.164958 4 C -0.148978 5 H 0.144372 6 C -0.166011 7 H 0.148433 8 C -0.148966 9 H 0.144363 10 C -0.166046 11 H 0.148445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044388 4 C -0.004605 6 C -0.017578 8 C -0.004603 10 C -0.017601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7188 Y= -0.0013 Z= -0.0002 Tot= 0.7188 N-N= 9.638497207515D+01 E-N=-1.609079932289D+02 KE=-1.565574294260D+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 0.004479703 0.006108299 -0.000001935 2 1 -0.006249634 0.002139848 0.000002772 3 1 0.004015029 -0.005243452 -0.000001179 4 6 -0.003992239 -0.005483191 -0.006589129 5 1 -0.001492493 -0.002092896 0.007664574 6 6 0.000514929 0.000705229 -0.006487801 7 1 0.003832471 0.005353845 0.004251807 8 6 -0.003978406 -0.005471424 0.006614644 9 1 -0.001487673 -0.002082358 -0.007661381 10 6 0.000525423 0.000711714 0.006479323 11 1 0.003832890 0.005354385 -0.004271694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007664574 RMS 0.004481690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008083171 RMS 0.002987219 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00876 0.01298 0.01547 0.01770 0.01866 Eigenvalues --- 0.02186 0.05439 0.07186 0.08443 0.09596 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21938 Eigenvalues --- 0.22000 0.30054 0.30642 0.31750 0.31756 Eigenvalues --- 0.34593 0.34921 0.34923 0.35087 0.35087 Eigenvalues --- 0.48530 0.52555 RFO step: Lambda=-1.32149341D-03 EMin= 8.75891845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965948 RMS(Int)= 0.00004840 Iteration 2 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11304 -0.00625 0.00000 -0.01960 -0.01960 2.09344 R2 2.11293 -0.00626 0.00000 -0.01963 -0.01963 2.09330 R3 2.85198 0.00192 0.00000 0.00650 0.00650 2.85848 R4 2.85197 0.00191 0.00000 0.00649 0.00648 2.85845 R5 2.05534 -0.00808 0.00000 -0.02295 -0.02295 2.03239 R6 2.56879 -0.00772 0.00000 -0.01463 -0.01463 2.55416 R7 2.05800 -0.00784 0.00000 -0.02236 -0.02236 2.03564 R8 2.78125 0.00021 0.00000 0.00010 0.00010 2.78135 R9 2.05533 -0.00808 0.00000 -0.02293 -0.02293 2.03240 R10 2.56876 -0.00770 0.00000 -0.01457 -0.01457 2.55419 R11 2.05803 -0.00785 0.00000 -0.02239 -0.02239 2.03564 A1 1.89971 -0.00177 0.00000 -0.01945 -0.01944 1.88027 A2 1.94173 0.00097 0.00000 0.00667 0.00667 1.94840 A3 1.94179 0.00097 0.00000 0.00662 0.00663 1.94841 A4 1.94232 0.00094 0.00000 0.00616 0.00616 1.94848 A5 1.94229 0.00094 0.00000 0.00618 0.00618 1.94847 A6 1.79512 -0.00194 0.00000 -0.00456 -0.00457 1.79055 A7 2.12924 -0.00017 0.00000 -0.00078 -0.00078 2.12846 A8 1.91124 0.00008 0.00000 -0.00004 -0.00004 1.91120 A9 2.24270 0.00009 0.00000 0.00082 0.00082 2.24353 A10 2.23382 -0.00046 0.00000 -0.00124 -0.00124 2.23258 A11 1.90360 0.00089 0.00000 0.00232 0.00232 1.90592 A12 2.14577 -0.00043 0.00000 -0.00108 -0.00108 2.14468 A13 2.12929 -0.00017 0.00000 -0.00080 -0.00080 2.12849 A14 1.91132 0.00006 0.00000 -0.00012 -0.00012 1.91120 A15 2.24258 0.00011 0.00000 0.00092 0.00092 2.24350 A16 1.90349 0.00091 0.00000 0.00241 0.00241 1.90591 A17 2.14597 -0.00046 0.00000 -0.00122 -0.00122 2.14474 A18 2.23372 -0.00045 0.00000 -0.00119 -0.00119 2.23253 D1 -1.06110 0.00048 0.00000 0.00805 0.00805 -1.05305 D2 2.08076 0.00047 0.00000 0.00745 0.00745 2.08822 D3 1.06064 -0.00046 0.00000 -0.00790 -0.00790 1.05274 D4 -2.08068 -0.00047 0.00000 -0.00850 -0.00850 -2.08918 D5 -3.14139 -0.00001 0.00000 -0.00031 -0.00031 3.14149 D6 0.00048 -0.00002 0.00000 -0.00091 -0.00091 -0.00043 D7 1.06109 -0.00048 0.00000 -0.00803 -0.00803 1.05305 D8 -2.08074 -0.00047 0.00000 -0.00745 -0.00746 -2.08820 D9 -1.06068 0.00045 0.00000 0.00794 0.00794 -1.05273 D10 2.08068 0.00046 0.00000 0.00852 0.00852 2.08920 D11 3.14133 0.00001 0.00000 0.00036 0.00036 -3.14149 D12 -0.00050 0.00002 0.00000 0.00094 0.00094 0.00044 D13 3.14138 0.00001 0.00000 0.00044 0.00045 -3.14136 D14 -0.00030 0.00001 0.00000 0.00057 0.00057 0.00028 D15 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D16 3.14159 0.00000 0.00000 -0.00008 -0.00008 3.14152 D17 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D18 -3.14151 0.00000 0.00000 -0.00015 -0.00015 3.14152 D19 3.14148 0.00000 0.00000 0.00016 0.00017 -3.14154 D20 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D21 0.00034 -0.00002 0.00000 -0.00064 -0.00064 -0.00030 D22 -3.14137 -0.00001 0.00000 -0.00043 -0.00043 3.14138 D23 -3.14150 -0.00001 0.00000 -0.00002 -0.00002 -3.14152 D24 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00016 Item Value Threshold Converged? Maximum Force 0.008083 0.000450 NO RMS Force 0.002987 0.000300 NO Maximum Displacement 0.025544 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-6.637075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584368 0.510868 0.000012 2 1 0 -0.476617 0.521463 0.000027 3 1 0 -1.931804 1.562697 -0.000009 4 6 0 -2.134719 -0.258399 -1.180423 5 1 0 -1.927487 0.031357 -2.195206 6 6 0 -2.877003 -1.296785 -0.735900 7 1 0 -3.403099 -2.032718 -1.320721 8 6 0 -2.134765 -0.258344 1.180442 9 1 0 -1.927586 0.031429 2.195237 10 6 0 -2.877028 -1.296767 0.735929 11 1 0 -3.403146 -2.032641 1.320803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107802 0.000000 3 H 1.107725 1.789340 0.000000 4 C 1.512642 2.179667 2.179665 0.000000 5 H 2.273025 2.676616 2.676548 1.075494 0.000000 6 C 2.340958 3.099914 3.100253 1.351603 2.189775 7 H 3.394400 4.102744 4.103169 2.185562 2.683759 8 C 1.512626 2.179663 2.179644 2.360865 3.394391 9 H 2.273032 2.676638 2.676547 3.394405 4.390443 10 C 2.340959 3.099917 3.100256 2.302528 3.355159 11 H 3.394390 4.102739 4.103150 3.318580 4.335894 6 7 8 9 10 6 C 0.000000 7 H 1.077214 0.000000 8 C 2.302530 3.318568 0.000000 9 H 3.355162 4.335874 1.075500 0.000000 10 C 1.471829 2.246816 1.351618 2.189778 0.000000 11 H 2.246851 2.641524 2.185549 2.683709 1.077213 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226227 0.000053 -0.000111 2 1 0 1.879170 0.000091 -0.895036 3 1 0 1.879738 0.000077 0.894305 4 6 0 0.280314 1.180448 0.000153 5 1 0 0.636507 2.195246 0.000148 6 6 0 -0.996081 0.735872 -0.000036 7 1 0 -1.900746 1.320654 -0.000130 8 6 0 0.280431 -1.180417 0.000156 9 1 0 0.636692 -2.195197 0.000148 10 6 0 -0.996019 -0.735957 -0.000047 11 1 0 -1.900599 -1.320869 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3464345 8.2466816 4.2609829 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5828217255 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\cyclopentene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000007 -0.000852 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.514175826781E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0033 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 0.001665358 0.002344754 -0.000004232 2 1 -0.001222278 0.000817786 0.000000222 3 1 0.001160252 -0.000860780 -0.000000971 4 6 0.000661345 0.000864996 -0.003472611 5 1 -0.000020407 -0.000016643 0.001631864 6 6 -0.001945245 -0.002708516 -0.002493506 7 1 0.000503144 0.000708948 0.000946947 8 6 0.000653014 0.000848005 0.003475903 9 1 -0.000020161 -0.000016034 -0.001635049 10 6 -0.001938090 -0.002688964 0.002502738 11 1 0.000503067 0.000706448 -0.000951306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475903 RMS 0.001578536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525305 RMS 0.000845688 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.43D-04 DEPred=-6.64D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 5.0454D-01 1.9970D-01 Trust test= 1.12D+00 RLast= 6.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00877 0.01299 0.01548 0.01767 0.01867 Eigenvalues --- 0.02185 0.05406 0.06806 0.08441 0.09596 Eigenvalues --- 0.15827 0.16000 0.16000 0.16002 0.21561 Eigenvalues --- 0.22000 0.25455 0.30609 0.30639 0.31753 Eigenvalues --- 0.32831 0.34922 0.35001 0.35087 0.36188 Eigenvalues --- 0.48542 0.62635 RFO step: Lambda=-1.21957475D-04 EMin= 8.77315140D-03 Quartic linear search produced a step of 0.13307. Iteration 1 RMS(Cart)= 0.00358188 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09344 -0.00121 -0.00261 -0.00348 -0.00609 2.08735 R2 2.09330 -0.00118 -0.00261 -0.00336 -0.00597 2.08732 R3 2.85848 0.00184 0.00086 0.00587 0.00673 2.86521 R4 2.85845 0.00184 0.00086 0.00589 0.00675 2.86520 R5 2.03239 -0.00155 -0.00305 -0.00401 -0.00706 2.02533 R6 2.55416 0.00253 -0.00195 0.00613 0.00418 2.55834 R7 2.03564 -0.00124 -0.00298 -0.00307 -0.00604 2.02959 R8 2.78135 0.00215 0.00001 0.00740 0.00741 2.78877 R9 2.03240 -0.00155 -0.00305 -0.00402 -0.00707 2.02533 R10 2.55419 0.00251 -0.00194 0.00610 0.00416 2.55834 R11 2.03564 -0.00124 -0.00298 -0.00307 -0.00605 2.02959 A1 1.88027 -0.00061 -0.00259 -0.00791 -0.01050 1.86977 A2 1.94840 0.00019 0.00089 0.00218 0.00306 1.95146 A3 1.94841 0.00019 0.00088 0.00218 0.00306 1.95147 A4 1.94848 0.00020 0.00082 0.00232 0.00314 1.95162 A5 1.94847 0.00020 0.00082 0.00234 0.00316 1.95163 A6 1.79055 -0.00011 -0.00061 -0.00042 -0.00103 1.78952 A7 2.12846 -0.00067 -0.00010 -0.00409 -0.00420 2.12427 A8 1.91120 0.00029 -0.00001 0.00083 0.00083 1.91202 A9 2.24353 0.00038 0.00011 0.00326 0.00337 2.24690 A10 2.23258 0.00045 -0.00017 0.00264 0.00248 2.23506 A11 1.90592 -0.00024 0.00031 -0.00062 -0.00031 1.90561 A12 2.14468 -0.00021 -0.00014 -0.00202 -0.00216 2.14252 A13 2.12849 -0.00067 -0.00011 -0.00410 -0.00421 2.12428 A14 1.91120 0.00029 -0.00002 0.00083 0.00082 1.91202 A15 2.24350 0.00038 0.00012 0.00327 0.00339 2.24689 A16 1.90591 -0.00024 0.00032 -0.00062 -0.00030 1.90561 A17 2.14474 -0.00022 -0.00016 -0.00205 -0.00221 2.14253 A18 2.23253 0.00045 -0.00016 0.00267 0.00251 2.23505 D1 -1.05305 0.00025 0.00107 0.00353 0.00460 -1.04845 D2 2.08822 0.00026 0.00099 0.00428 0.00527 2.09349 D3 1.05274 -0.00026 -0.00105 -0.00348 -0.00454 1.04820 D4 -2.08918 -0.00025 -0.00113 -0.00273 -0.00387 -2.09305 D5 3.14149 0.00000 -0.00004 0.00015 0.00011 -3.14158 D6 -0.00043 0.00001 -0.00012 0.00090 0.00078 0.00035 D7 1.05305 -0.00025 -0.00107 -0.00353 -0.00460 1.04845 D8 -2.08820 -0.00026 -0.00099 -0.00431 -0.00530 -2.09350 D9 -1.05273 0.00026 0.00106 0.00347 0.00453 -1.04821 D10 2.08920 0.00025 0.00113 0.00269 0.00383 2.09303 D11 -3.14149 0.00000 0.00005 -0.00015 -0.00011 3.14158 D12 0.00044 -0.00001 0.00012 -0.00094 -0.00081 -0.00037 D13 -3.14136 -0.00001 0.00006 -0.00053 -0.00047 3.14136 D14 0.00028 -0.00001 0.00008 -0.00057 -0.00049 -0.00022 D15 -0.00012 0.00000 -0.00003 0.00029 0.00026 0.00015 D16 3.14152 0.00000 -0.00001 0.00024 0.00023 -3.14144 D17 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D18 3.14152 0.00000 -0.00002 0.00008 0.00006 3.14158 D19 -3.14154 0.00000 0.00002 -0.00009 -0.00007 3.14158 D20 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00000 D21 -0.00030 0.00001 -0.00009 0.00065 0.00056 0.00026 D22 3.14138 0.00001 -0.00006 0.00051 0.00045 -3.14135 D23 -3.14152 0.00000 0.00000 -0.00020 -0.00020 3.14146 D24 0.00016 0.00000 0.00003 -0.00034 -0.00031 -0.00015 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.014282 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-7.224959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583448 0.512247 0.000012 2 1 0 -0.478996 0.529020 0.000026 3 1 0 -1.924777 1.562751 -0.000018 4 6 0 -2.135102 -0.259579 -1.182712 5 1 0 -1.926480 0.032233 -2.192656 6 6 0 -2.879016 -1.299536 -0.737854 7 1 0 -3.404489 -2.034166 -1.318979 8 6 0 -2.135141 -0.259533 1.182744 9 1 0 -1.926559 0.032306 2.192691 10 6 0 -2.879057 -1.299496 0.737897 11 1 0 -3.404555 -2.034087 1.319040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104580 0.000000 3 H 1.104565 1.777325 0.000000 4 C 1.516204 2.182532 2.182633 0.000000 5 H 2.270656 2.673923 2.673977 1.071758 0.000000 6 C 2.346381 3.106152 3.106068 1.353816 2.190293 7 H 3.397080 4.107093 4.106947 2.186109 2.686601 8 C 1.516201 2.182534 2.182635 2.365456 3.394406 9 H 2.270663 2.673939 2.673993 3.394412 4.385347 10 C 2.346377 3.106158 3.106062 2.307300 3.356940 11 H 3.397070 4.107093 4.106933 3.319511 4.334328 6 7 8 9 10 6 C 0.000000 7 H 1.074015 0.000000 8 C 2.307305 3.319516 0.000000 9 H 3.356944 4.334329 1.071760 0.000000 10 C 1.475751 2.246455 1.353817 2.190290 0.000000 11 H 2.246458 2.638020 2.186099 2.686581 1.074012 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228929 0.000042 0.000109 2 1 0 1.885038 0.000073 -0.888495 3 1 0 1.884854 0.000066 0.888830 4 6 0 0.280190 1.182737 -0.000118 5 1 0 0.638876 2.192693 -0.000034 6 6 0 -0.998436 0.737842 0.000019 7 1 0 -1.901672 1.318940 0.000117 8 6 0 0.280275 -1.182718 -0.000128 9 1 0 0.639020 -2.192655 -0.000052 10 6 0 -0.998383 -0.737909 0.000034 11 1 0 -1.901567 -1.319080 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3157387 8.2270669 4.2462040 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5270454452 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\cyclopentene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000017 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.513590648841E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0033 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 -0.000718197 -0.001088153 -0.000000989 2 1 0.000204724 0.000051531 0.000000205 3 1 -0.000027450 0.000201658 0.000000415 4 6 -0.000486084 -0.000608206 0.001148743 5 1 0.000156975 0.000204401 -0.000087599 6 6 0.000713036 0.000988852 0.000239736 7 1 -0.000113880 -0.000166568 0.000062350 8 6 -0.000489012 -0.000608065 -0.001148308 9 1 0.000157183 0.000204941 0.000086353 10 6 0.000718126 0.000987861 -0.000238695 11 1 -0.000115422 -0.000168250 -0.000062212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148743 RMS 0.000521356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070931 RMS 0.000298289 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.85D-05 DEPred=-7.22D-05 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.0454D-01 8.6395D-02 Trust test= 8.10D-01 RLast= 2.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00877 0.01303 0.01554 0.01766 0.01871 Eigenvalues --- 0.02188 0.05381 0.06529 0.08453 0.09605 Eigenvalues --- 0.14659 0.16000 0.16000 0.16001 0.21659 Eigenvalues --- 0.22000 0.29041 0.30641 0.30933 0.31753 Eigenvalues --- 0.32891 0.34922 0.35003 0.35087 0.36768 Eigenvalues --- 0.48556 0.67889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.66488731D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84518 0.15482 Iteration 1 RMS(Cart)= 0.00092029 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08735 0.00021 0.00094 -0.00038 0.00056 2.08792 R2 2.08732 0.00020 0.00092 -0.00037 0.00055 2.08788 R3 2.86521 -0.00088 -0.00104 -0.00114 -0.00218 2.86303 R4 2.86520 -0.00088 -0.00105 -0.00114 -0.00218 2.86302 R5 2.02533 0.00017 0.00109 -0.00067 0.00042 2.02575 R6 2.55834 -0.00107 -0.00065 -0.00075 -0.00140 2.55695 R7 2.02959 0.00014 0.00094 -0.00056 0.00038 2.02997 R8 2.78877 -0.00064 -0.00115 -0.00014 -0.00129 2.78747 R9 2.02533 0.00017 0.00109 -0.00067 0.00042 2.02575 R10 2.55834 -0.00107 -0.00064 -0.00076 -0.00140 2.55695 R11 2.02959 0.00014 0.00094 -0.00055 0.00038 2.02997 A1 1.86977 -0.00003 0.00162 -0.00220 -0.00058 1.86919 A2 1.95146 0.00001 -0.00047 0.00066 0.00018 1.95164 A3 1.95147 0.00001 -0.00047 0.00065 0.00018 1.95165 A4 1.95162 0.00000 -0.00049 0.00050 0.00002 1.95163 A5 1.95163 0.00000 -0.00049 0.00050 0.00001 1.95164 A6 1.78952 0.00001 0.00016 0.00008 0.00024 1.78976 A7 2.12427 -0.00022 0.00065 -0.00197 -0.00132 2.12295 A8 1.91202 0.00000 -0.00013 0.00016 0.00004 1.91206 A9 2.24690 0.00022 -0.00052 0.00180 0.00128 2.24818 A10 2.23506 0.00017 -0.00038 0.00144 0.00105 2.23611 A11 1.90561 0.00000 0.00005 -0.00020 -0.00016 1.90545 A12 2.14252 -0.00016 0.00034 -0.00123 -0.00090 2.14162 A13 2.12428 -0.00022 0.00065 -0.00198 -0.00132 2.12295 A14 1.91202 0.00000 -0.00013 0.00017 0.00004 1.91206 A15 2.24689 0.00022 -0.00053 0.00181 0.00129 2.24817 A16 1.90561 0.00000 0.00005 -0.00021 -0.00016 1.90545 A17 2.14253 -0.00016 0.00034 -0.00124 -0.00090 2.14163 A18 2.23505 0.00017 -0.00039 0.00145 0.00106 2.23611 D1 -1.04845 0.00002 -0.00071 0.00111 0.00040 -1.04805 D2 2.09349 0.00001 -0.00082 0.00069 -0.00012 2.09337 D3 1.04820 -0.00001 0.00070 -0.00091 -0.00021 1.04799 D4 -2.09305 -0.00002 0.00060 -0.00133 -0.00073 -2.09378 D5 -3.14158 0.00000 -0.00002 -0.00002 -0.00004 3.14156 D6 0.00035 -0.00001 -0.00012 -0.00045 -0.00057 -0.00021 D7 1.04845 -0.00002 0.00071 -0.00112 -0.00041 1.04805 D8 -2.09350 -0.00001 0.00082 -0.00067 0.00015 -2.09335 D9 -1.04821 0.00001 -0.00070 0.00091 0.00021 -1.04800 D10 2.09303 0.00002 -0.00059 0.00135 0.00076 2.09379 D11 3.14158 0.00000 0.00002 0.00002 0.00004 -3.14156 D12 -0.00037 0.00001 0.00013 0.00047 0.00059 0.00022 D13 3.14136 0.00001 0.00007 0.00032 0.00039 -3.14143 D14 -0.00022 0.00001 0.00008 0.00028 0.00035 0.00013 D15 0.00015 0.00000 -0.00004 -0.00014 -0.00018 -0.00003 D16 -3.14144 0.00000 -0.00004 -0.00018 -0.00022 3.14153 D17 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00002 D18 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D19 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D20 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D21 0.00026 -0.00001 -0.00009 -0.00033 -0.00042 -0.00016 D22 -3.14135 -0.00001 -0.00007 -0.00033 -0.00040 3.14143 D23 3.14146 0.00000 0.00003 0.00016 0.00019 -3.14154 D24 -0.00015 0.00000 0.00005 0.00015 0.00020 0.00005 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-4.996702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584026 0.511321 0.000011 2 1 0 -0.479277 0.528190 0.000031 3 1 0 -1.924922 1.562272 -0.000020 4 6 0 -2.135450 -0.259605 -1.181925 5 1 0 -1.925861 0.033394 -2.191564 6 6 0 -2.878788 -1.299202 -0.737511 7 1 0 -3.404497 -2.034508 -1.317935 8 6 0 -2.135499 -0.259553 1.181957 9 1 0 -1.925953 0.033482 2.191594 10 6 0 -2.878809 -1.299177 0.737557 11 1 0 -3.404538 -2.034455 1.317996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515048 2.181868 2.181847 0.000000 5 H 2.268979 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353077 2.190469 7 H 3.395930 4.106259 4.106442 2.186152 2.688087 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268982 2.672181 2.672148 3.392701 4.383158 10 C 2.344853 3.104990 3.105126 2.306015 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333532 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306015 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245464 1.353077 2.190465 0.000000 11 H 2.245466 2.635931 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227940 -0.000024 -0.000061 2 1 0 1.884274 -0.000037 -0.888869 3 1 0 1.884508 -0.000034 0.888549 4 6 0 0.280133 1.181936 0.000075 5 1 0 0.640403 2.191565 0.000051 6 6 0 -0.997890 0.737553 -0.000010 7 1 0 -1.901781 1.318000 -0.000088 8 6 0 0.280087 -1.181946 0.000080 9 1 0 0.640310 -2.191593 0.000057 10 6 0 -0.997918 -0.737514 -0.000018 11 1 0 -1.901828 -1.317930 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231415 8.2366964 4.2507113 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 26 symmetry adapted basis functions of A symmetry. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 96.5517009954 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= 26 RedAO= F EigKep= 0.00D+00 NBF= 26 NBsUse= 26 1.00D-04 EigRej= 0.00D+00 NBFU= 26 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\cyclopentene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=889676. 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) = 0.513537007326E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0033 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 -0.000126993 -0.000152002 -0.000000434 2 1 0.000142725 0.000065120 0.000000246 3 1 0.000015211 0.000167510 0.000000077 4 6 -0.000090980 -0.000161362 0.000057757 5 1 0.000062176 0.000094083 -0.000099571 6 6 0.000082151 0.000116666 -0.000132431 7 1 -0.000068436 -0.000090113 0.000008718 8 6 -0.000089586 -0.000162546 -0.000057161 9 1 0.000062418 0.000094567 0.000099304 10 6 0.000079770 0.000118999 0.000132428 11 1 -0.000068456 -0.000090921 -0.000008934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167510 RMS 0.000097655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154643 RMS 0.000056293 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.36D-06 DEPred=-5.00D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 5.0454D-01 1.6577D-02 Trust test= 1.07D+00 RLast= 5.53D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00878 0.01305 0.01561 0.01766 0.01872 Eigenvalues --- 0.02189 0.05383 0.06177 0.08457 0.09607 Eigenvalues --- 0.13110 0.15999 0.16000 0.16000 0.21648 Eigenvalues --- 0.22000 0.27111 0.30640 0.31371 0.31755 Eigenvalues --- 0.32947 0.34922 0.35020 0.35087 0.39949 Eigenvalues --- 0.48551 0.71497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.50771964D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09916 -0.09189 -0.00727 Iteration 1 RMS(Cart)= 0.00036162 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08792 0.00014 0.00001 0.00047 0.00048 2.08840 R2 2.08788 0.00015 0.00001 0.00051 0.00052 2.08840 R3 2.86303 0.00006 -0.00017 0.00019 0.00003 2.86305 R4 2.86302 0.00006 -0.00017 0.00019 0.00003 2.86305 R5 2.02575 0.00013 -0.00001 0.00039 0.00038 2.02613 R6 2.55695 -0.00003 -0.00011 -0.00010 -0.00020 2.55674 R7 2.02997 0.00009 -0.00001 0.00025 0.00025 2.03022 R8 2.78747 0.00012 -0.00007 0.00038 0.00031 2.78778 R9 2.02575 0.00013 -0.00001 0.00039 0.00038 2.02613 R10 2.55695 -0.00003 -0.00011 -0.00009 -0.00020 2.55674 R11 2.02997 0.00009 -0.00001 0.00026 0.00025 2.03022 A1 1.86919 -0.00004 -0.00013 -0.00069 -0.00082 1.86837 A2 1.95164 0.00001 0.00004 0.00011 0.00015 1.95180 A3 1.95165 0.00001 0.00004 0.00011 0.00015 1.95180 A4 1.95163 0.00001 0.00002 0.00020 0.00022 1.95186 A5 1.95164 0.00001 0.00002 0.00020 0.00022 1.95186 A6 1.78976 0.00002 0.00002 0.00013 0.00014 1.78991 A7 2.12295 -0.00007 -0.00016 -0.00041 -0.00057 2.12237 A8 1.91206 -0.00001 0.00001 -0.00011 -0.00010 1.91196 A9 2.24818 0.00008 0.00015 0.00052 0.00067 2.24885 A10 2.23611 0.00007 0.00012 0.00043 0.00055 2.23666 A11 1.90545 0.00000 -0.00002 0.00004 0.00003 1.90548 A12 2.14162 -0.00007 -0.00010 -0.00047 -0.00058 2.14105 A13 2.12295 -0.00007 -0.00016 -0.00042 -0.00058 2.12237 A14 1.91206 -0.00001 0.00001 -0.00011 -0.00010 1.91196 A15 2.24817 0.00008 0.00015 0.00052 0.00068 2.24885 A16 1.90545 0.00000 -0.00002 0.00004 0.00003 1.90548 A17 2.14163 -0.00007 -0.00011 -0.00047 -0.00058 2.14105 A18 2.23611 0.00007 0.00012 0.00043 0.00055 2.23666 D1 -1.04805 0.00002 0.00007 0.00030 0.00037 -1.04768 D2 2.09337 0.00002 0.00003 0.00068 0.00071 2.09407 D3 1.04799 -0.00003 -0.00005 -0.00037 -0.00042 1.04757 D4 -2.09378 -0.00002 -0.00010 0.00002 -0.00009 -2.09386 D5 3.14156 0.00000 0.00000 0.00004 0.00003 3.14159 D6 -0.00021 0.00001 -0.00005 0.00042 0.00037 0.00016 D7 1.04805 -0.00002 -0.00007 -0.00029 -0.00037 1.04768 D8 -2.09335 -0.00003 -0.00002 -0.00070 -0.00073 -2.09408 D9 -1.04800 0.00003 0.00005 0.00038 0.00043 -1.04757 D10 2.09379 0.00002 0.00010 -0.00004 0.00007 2.09385 D11 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D12 0.00022 -0.00001 0.00005 -0.00044 -0.00039 -0.00017 D13 -3.14143 -0.00001 0.00004 -0.00031 -0.00028 3.14148 D14 0.00013 0.00000 0.00003 -0.00026 -0.00023 -0.00009 D15 -0.00003 0.00000 -0.00002 0.00011 0.00009 0.00006 D16 3.14153 0.00000 -0.00002 0.00016 0.00014 -3.14151 D17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D19 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00016 0.00000 -0.00004 0.00031 0.00027 0.00012 D22 3.14143 0.00001 -0.00004 0.00031 0.00028 -3.14147 D23 -3.14154 0.00000 0.00002 -0.00014 -0.00012 3.14153 D24 0.00005 0.00000 0.00002 -0.00013 -0.00012 -0.00007 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-4.073679D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1049 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1049 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.515 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.515 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.072 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.3531 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0001 ! ! R8 R(6,10) 1.4751 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.072 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.3531 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0742 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.0967 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.8209 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.8211 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8204 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.8205 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.5459 -DE/DX = 0.0 ! ! A7 A(1,4,5) 121.636 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 109.5528 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.8112 -DE/DX = 0.0001 ! ! A10 A(4,6,7) 128.1197 -DE/DX = 0.0001 ! ! A11 A(4,6,10) 109.1742 -DE/DX = 0.0 ! ! A12 A(7,6,10) 122.706 -DE/DX = -0.0001 ! ! A13 A(1,8,9) 121.6363 -DE/DX = -0.0001 ! ! A14 A(1,8,10) 109.5528 -DE/DX = 0.0 ! ! A15 A(9,8,10) 128.8108 -DE/DX = 0.0001 ! ! A16 A(6,10,8) 109.1742 -DE/DX = 0.0 ! ! A17 A(6,10,11) 122.7064 -DE/DX = -0.0001 ! ! A18 A(8,10,11) 128.1194 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -60.0487 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 119.941 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 60.0456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -119.9646 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 179.998 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) -0.0122 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 60.0486 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -119.9403 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -60.046 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 119.9651 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) -179.9983 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 0.0128 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 180.0092 -DE/DX = 0.0 ! ! D14 D(1,4,6,10) 0.0076 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.002 -DE/DX = 0.0 ! ! D16 D(5,4,6,10) -180.0036 -DE/DX = 0.0 ! ! D17 D(4,6,10,8) 0.0009 -DE/DX = 0.0 ! ! D18 D(4,6,10,11) 180.001 -DE/DX = 0.0 ! ! D19 D(7,6,10,8) -180.0007 -DE/DX = 0.0 ! ! D20 D(7,6,10,11) -0.0005 -DE/DX = 0.0 ! ! D21 D(1,8,10,6) -0.009 -DE/DX = 0.0 ! ! D22 D(1,8,10,11) -180.0091 -DE/DX = 0.0 ! ! D23 D(9,8,10,6) 180.0031 -DE/DX = 0.0 ! ! D24 D(9,8,10,11) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584026 0.511321 0.000011 2 1 0 -0.479277 0.528190 0.000031 3 1 0 -1.924922 1.562272 -0.000020 4 6 0 -2.135450 -0.259605 -1.181925 5 1 0 -1.925861 0.033394 -2.191564 6 6 0 -2.878788 -1.299202 -0.737511 7 1 0 -3.404497 -2.034508 -1.317935 8 6 0 -2.135499 -0.259553 1.181957 9 1 0 -1.925953 0.033482 2.191594 10 6 0 -2.878809 -1.299177 0.737557 11 1 0 -3.404538 -2.034455 1.317996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104877 0.000000 3 H 1.104857 1.777418 0.000000 4 C 1.515048 2.181868 2.181847 0.000000 5 H 2.268979 2.672174 2.672140 1.071982 0.000000 6 C 2.344854 3.104993 3.105123 1.353077 2.190469 7 H 3.395930 4.106259 4.106442 2.186152 2.688087 8 C 1.515046 2.181870 2.181848 2.363882 3.392699 9 H 2.268982 2.672181 2.672148 3.392701 4.383158 10 C 2.344853 3.104990 3.105126 2.306015 3.356129 11 H 3.395928 4.106255 4.106444 3.318175 4.333532 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 C 2.306015 3.318174 0.000000 9 H 3.356128 4.333529 1.071983 0.000000 10 C 1.475067 2.245464 1.353077 2.190465 0.000000 11 H 2.245466 2.635931 2.186148 2.688076 1.074214 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227940 -0.000024 -0.000061 2 1 0 1.884274 -0.000037 -0.888869 3 1 0 1.884508 -0.000034 0.888549 4 6 0 0.280133 1.181936 0.000075 5 1 0 0.640403 2.191565 0.000051 6 6 0 -0.997890 0.737553 -0.000010 7 1 0 -1.901781 1.318000 -0.000088 8 6 0 0.280087 -1.181946 0.000080 9 1 0 0.640310 -2.191593 0.000057 10 6 0 -0.997918 -0.737514 -0.000018 11 1 0 -1.901828 -1.317930 -0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3231415 8.2366964 4.2507113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10157 -0.89913 -0.89897 -0.70819 -0.68288 Alpha occ. eigenvalues -- -0.63162 -0.54655 -0.49601 -0.47890 -0.45845 Alpha occ. eigenvalues -- -0.45419 -0.40065 -0.33802 Alpha virt. eigenvalues -- 0.01980 0.07239 0.13838 0.15772 0.17177 Alpha virt. eigenvalues -- 0.20501 0.21312 0.21666 0.22251 0.22612 Alpha virt. eigenvalues -- 0.23358 0.23683 0.23928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.285824 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.837570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144811 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857300 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852939 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144811 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857300 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164474 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852940 Mulliken charges: 1 1 C -0.285824 2 H 0.162442 3 H 0.162430 4 C -0.144811 5 H 0.142700 6 C -0.164473 7 H 0.147061 8 C -0.144811 9 H 0.142700 10 C -0.164474 11 H 0.147060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039048 4 C -0.002111 6 C -0.017413 8 C -0.002111 10 C -0.017414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7221 Y= 0.0000 Z= -0.0004 Tot= 0.7221 N-N= 9.655170099544D+01 E-N=-1.611111627981D+02 KE=-1.569928436676D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C5H6|EFR114|01-Nov-2016|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-1.5840257136,0.5113208472,0.0000112687|H,-0.4792773694,0. 5281896557,0.0000313852|H,-1.9249222998,1.5622724558,-0.0000203041|C,- 2.1354501915,-0.2596047067,-1.181925307|H,-1.925860656,0.0333941259,-2 .1915637516|C,-2.87878797,-1.2992018025,-0.7375107739|H,-3.4044972254, -2.0345078623,-1.3179350073|C,-2.1354992108,-0.2595532184,1.1819569384 |H,-1.9259528226,0.033481953,2.1915941187|C,-2.8788087969,-1.299176614 ,0.737556694|H,-3.4045384739,-2.0344551838,1.3179957389||Version=EM64W -G09RevD.01|State=1-A|HF=0.0513537|RMSD=9.542e-009|RMSF=9.765e-005|Dip ole=0.1653868,0.2309934,-0.0000014|PG=C01 [X(C5H6)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 13:56:24 2016.