Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9736. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_ pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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 -2.79952 -0.81129 0. C -1.28442 -0.81129 0. C -0.73248 0.59979 0. C -1.28215 1.40432 1.16066 C -2.79727 1.40499 1.16017 C -3.35007 -0.00564 1.15888 H 0.38611 0.5658 0.06271 H -0.90912 -1.36115 -0.90191 H -3.17512 -1.86551 0.0635 H -0.90961 0.96948 2.12527 H -0.90612 2.45846 1.09867 H -3.17259 1.95441 2.06229 H -3.16913 1.95159 0.25385 H -4.46862 0.02943 1.09394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.121 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(4,5) 1.5151 estimate D2E/DX2 ! ! R9 R(4,10) 1.1218 estimate D2E/DX2 ! ! R10 R(4,11) 1.1209 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,12) 1.121 estimate D2E/DX2 ! ! R13 R(5,13) 1.1218 estimate D2E/DX2 ! ! R14 R(6,14) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,9) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A6 A(3,2,8) 109.5638 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A9 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.4111 estimate D2E/DX2 ! ! A12 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4233 estimate D2E/DX2 ! ! A14 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A15 A(10,4,11) 107.5 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.3871 estimate D2E/DX2 ! ! A19 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A20 A(6,5,13) 109.3914 estimate D2E/DX2 ! ! A21 A(12,5,13) 107.4801 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,14) 109.5686 estimate D2E/DX2 ! ! A24 A(5,6,14) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -176.5529 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 62.0781 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 176.4253 estimate D2E/DX2 ! ! D7 D(9,1,6,5) 176.4437 estimate D2E/DX2 ! ! D8 D(9,1,6,14) -62.2133 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 176.6237 estimate D2E/DX2 ! ! D12 D(8,2,3,7) -62.0382 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 65.7936 estimate D2E/DX2 ! ! D15 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D16 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D17 D(7,3,4,10) -55.5468 estimate D2E/DX2 ! ! D18 D(7,3,4,11) 62.0853 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -65.8064 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -65.785 estimate D2E/DX2 ! ! D23 D(10,4,5,12) 55.5927 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 173.1705 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -62.0395 estimate D2E/DX2 ! ! D27 D(11,4,5,13) 55.5383 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D29 D(4,5,6,14) -176.4932 estimate D2E/DX2 ! ! D30 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D31 D(12,5,6,14) 62.1326 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 65.8893 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799521 -0.811290 0.000000 2 6 0 -1.284415 -0.811290 0.000000 3 6 0 -0.732484 0.599788 0.000000 4 6 0 -1.282147 1.404325 1.160661 5 6 0 -2.797272 1.404986 1.160172 6 6 0 -3.350072 -0.005635 1.158876 7 1 0 0.386115 0.565797 0.062714 8 1 0 -0.909121 -1.361149 -0.901910 9 1 0 -3.175118 -1.865510 0.063502 10 1 0 -0.909612 0.969480 2.125272 11 1 0 -0.906124 2.458462 1.098666 12 1 0 -3.172592 1.954414 2.062286 13 1 0 -3.169127 1.951587 0.253849 14 1 0 -4.468620 0.029426 1.093938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.165502 1.120996 2.165621 3.470042 3.933039 9 H 1.120931 2.165680 3.471050 3.934326 3.470100 10 H 3.355545 2.797928 2.164446 1.121761 2.164334 11 H 3.934882 3.470079 2.166076 1.120911 2.165649 12 H 3.470061 3.932856 3.470182 2.165481 1.120958 13 H 2.799024 3.354112 2.798040 2.163908 1.121816 14 H 2.165501 3.470254 3.934555 3.471082 2.165631 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 3.470230 2.514211 0.000000 9 H 2.165546 4.312034 2.514188 0.000000 10 H 2.800110 2.469011 3.820427 4.173797 0.000000 11 H 3.471063 2.515007 4.311814 4.991656 1.808590 12 H 2.165512 4.311721 4.990262 4.311260 2.468834 13 H 2.163916 3.820562 4.173443 3.821845 3.093892 14 H 1.120980 4.991950 4.311281 2.515100 3.822812 11 12 13 14 11 H 0.000000 12 H 2.513863 0.000000 13 H 2.468161 1.808443 0.000000 14 H 4.311800 2.514551 2.467617 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.319193 -0.716000 -0.199414 2 6 0 1.301474 0.745418 0.199949 3 6 0 0.043103 1.435240 -0.286280 4 6 0 -1.199586 0.717320 0.200402 5 6 0 -1.182227 -0.743925 -0.199680 6 6 0 0.076346 -1.434224 0.285008 7 1 0 0.031252 2.495413 0.077372 8 1 0 2.200907 1.261699 -0.225615 9 1 0 2.229606 -1.211101 0.227796 10 1 0 -1.263051 0.797504 1.317492 11 1 0 -2.110626 1.212462 -0.225371 12 1 0 -2.081372 -1.260328 0.226245 13 1 0 -1.244805 -0.824919 -1.316816 14 1 0 0.088272 -2.493698 -0.081010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9226300 4.8232512 2.6279933 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4904158377 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.196396569262 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0102 ********************************************************************** 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) Virtual (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 -- -1.05113 -0.91726 -0.91198 -0.75497 -0.73438 Alpha occ. eigenvalues -- -0.60746 -0.60092 -0.54749 -0.48869 -0.47754 Alpha occ. eigenvalues -- -0.47685 -0.46661 -0.40607 -0.40234 -0.39151 Alpha occ. eigenvalues -- -0.31125 Alpha virt. eigenvalues -- -0.02394 0.03268 0.14708 0.15295 0.16608 Alpha virt. eigenvalues -- 0.17157 0.17592 0.19144 0.20641 0.20751 Alpha virt. eigenvalues -- 0.21429 0.21846 0.22496 0.22718 0.22881 Alpha virt. eigenvalues -- 0.23025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162719 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162617 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.084283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284505 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.284595 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.084112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.882533 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875036 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846281 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.846239 0.000000 14 H 0.000000 0.882460 Mulliken charges: 1 1 C -0.162719 2 C -0.162617 3 C -0.084283 4 C -0.284505 5 C -0.284595 6 C -0.084112 7 H 0.117467 8 H 0.124964 9 H 0.125129 10 H 0.153719 11 H 0.135114 12 H 0.135136 13 H 0.153761 14 H 0.117540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037590 2 C -0.037652 3 C 0.033184 4 C 0.004328 5 C 0.004302 6 C 0.033428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8667 Y= -0.0106 Z= 0.0004 Tot= 0.8668 N-N= 1.314904158377D+02 E-N=-2.241994490809D+02 KE=-1.929570698024D+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 0.023682630 -0.006958909 0.171618963 2 6 -0.023463601 0.136844754 -0.103738622 3 6 -0.003068519 -0.133396000 0.084229214 4 6 0.008225672 0.016957070 -0.020814127 5 6 -0.008321466 -0.007121280 0.025861515 6 6 0.003042245 -0.006961658 -0.157493537 7 1 -0.012906063 0.012539805 -0.022716074 8 1 0.005699082 -0.008937131 0.026769970 9 1 -0.005717532 0.016880533 -0.022665759 10 1 0.001225025 0.001977572 -0.005940861 11 1 -0.001007652 -0.005594538 0.002754335 12 1 0.001001920 -0.000910493 -0.006146489 13 1 -0.001245719 -0.003745048 0.004979280 14 1 0.012853979 -0.011574677 0.023302193 ------------------------------------------------------------------- Cartesian Forces: Max 0.171618963 RMS 0.052313541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105593089 RMS 0.021793924 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00817 0.00929 0.01212 0.01990 0.02409 Eigenvalues --- 0.03035 0.03625 0.04131 0.04653 0.05604 Eigenvalues --- 0.06199 0.07584 0.08802 0.08964 0.09178 Eigenvalues --- 0.09200 0.11843 0.11958 0.12532 0.16623 Eigenvalues --- 0.16831 0.22878 0.29536 0.29541 0.29684 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31386 Eigenvalues --- 0.31463 0.31465 0.31467 0.31470 0.31472 Eigenvalues --- 0.31476 RFO step: Lambda=-1.11842920D-01 EMin= 8.16892373D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.03552206 RMS(Int)= 0.00328935 Iteration 2 RMS(Cart)= 0.00364216 RMS(Int)= 0.00168228 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00168225 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.03709 0.00000 -0.05842 -0.05793 2.80520 R2 2.86291 -0.10544 0.00000 -0.16642 -0.16657 2.69634 R3 2.11825 -0.01524 0.00000 -0.02344 -0.02344 2.09481 R4 2.86327 -0.10559 0.00000 -0.16672 -0.16687 2.69640 R5 2.11838 -0.01525 0.00000 -0.02344 -0.02344 2.09493 R6 2.86376 -0.01148 0.00000 -0.01598 -0.01578 2.84797 R7 2.11814 -0.01453 0.00000 -0.02234 -0.02234 2.09580 R8 2.86317 0.01179 0.00000 0.01895 0.01838 2.88155 R9 2.11982 -0.00547 0.00000 -0.00842 -0.00842 2.11140 R10 2.11821 -0.00575 0.00000 -0.00884 -0.00884 2.10937 R11 2.86307 -0.01134 0.00000 -0.01577 -0.01558 2.84749 R12 2.11830 -0.00573 0.00000 -0.00881 -0.00881 2.10950 R13 2.11992 -0.00543 0.00000 -0.00837 -0.00837 2.11155 R14 2.11834 -0.01454 0.00000 -0.02235 -0.02235 2.09599 A1 1.94271 0.02481 0.00000 0.06619 0.06208 2.00479 A2 1.91248 0.00686 0.00000 0.04048 0.03512 1.94760 A3 1.91244 0.00709 0.00000 0.04707 0.04307 1.95552 A4 1.94364 0.02472 0.00000 0.06597 0.06185 2.00550 A5 1.91217 0.00693 0.00000 0.04061 0.03527 1.94744 A6 1.91225 0.00707 0.00000 0.04700 0.04301 1.95526 A7 1.94153 0.00998 0.00000 0.04027 0.03716 1.97869 A8 1.91271 0.00418 0.00000 0.03018 0.02812 1.94083 A9 1.91264 0.01123 0.00000 0.04233 0.03978 1.95241 A10 1.94195 -0.01271 0.00000 -0.01248 -0.01356 1.92840 A11 1.90958 -0.00286 0.00000 -0.01439 -0.01387 1.89571 A12 1.91265 0.00919 0.00000 0.01710 0.01729 1.92994 A13 1.90980 0.00666 0.00000 0.00893 0.00864 1.91843 A14 1.91244 0.00300 0.00000 0.00596 0.00670 1.91914 A15 1.87623 -0.00295 0.00000 -0.00488 -0.00500 1.87123 A16 1.94385 -0.01290 0.00000 -0.01297 -0.01405 1.92980 A17 1.91216 0.00307 0.00000 0.00610 0.00683 1.91899 A18 1.90917 0.00671 0.00000 0.00905 0.00876 1.91793 A19 1.91227 0.00924 0.00000 0.01722 0.01742 1.92969 A20 1.90924 -0.00280 0.00000 -0.01426 -0.01374 1.89550 A21 1.87588 -0.00297 0.00000 -0.00489 -0.00501 1.87087 A22 1.94248 0.00988 0.00000 0.04000 0.03690 1.97939 A23 1.91233 0.00425 0.00000 0.03030 0.02825 1.94058 A24 1.91241 0.01119 0.00000 0.04225 0.03971 1.95211 D1 -0.96330 0.03225 0.00000 0.14760 0.15064 -0.81266 D2 -3.08159 0.00250 0.00000 0.01790 0.01871 -3.06288 D3 -3.08143 0.00249 0.00000 0.01786 0.01866 -3.06277 D4 1.08347 -0.02726 0.00000 -0.11183 -0.11327 0.97020 D5 0.96137 -0.02945 0.00000 -0.11962 -0.12019 0.84118 D6 3.07920 -0.00607 0.00000 -0.01999 -0.02029 3.05892 D7 3.07952 0.00018 0.00000 0.00627 0.00782 3.08734 D8 -1.08583 0.02356 0.00000 0.10590 0.10772 -0.97811 D9 0.96442 -0.02958 0.00000 -0.12007 -0.12063 0.84379 D10 3.08217 -0.00615 0.00000 -0.02031 -0.02060 3.06157 D11 3.08266 0.00009 0.00000 0.00591 0.00746 3.09012 D12 -1.08277 0.02352 0.00000 0.10567 0.10749 -0.97528 D13 -0.96406 0.00987 0.00000 0.04963 0.05088 -0.91318 D14 1.14832 0.00811 0.00000 0.04317 0.04406 1.19238 D15 -3.08180 0.00823 0.00000 0.03880 0.03980 -3.04200 D16 -3.08185 -0.00944 0.00000 -0.04303 -0.04302 -3.12487 D17 -0.96948 -0.01120 0.00000 -0.04949 -0.04984 -1.01931 D18 1.08359 -0.01109 0.00000 -0.05386 -0.05410 1.02950 D19 0.96409 -0.01161 0.00000 -0.03712 -0.03709 0.92699 D20 3.08253 -0.00636 0.00000 -0.01984 -0.01985 3.06268 D21 -1.14854 -0.00426 0.00000 -0.01692 -0.01671 -1.16525 D22 -1.14816 -0.00427 0.00000 -0.01699 -0.01678 -1.16494 D23 0.97028 0.00098 0.00000 0.00029 0.00047 0.97074 D24 3.02240 0.00308 0.00000 0.00321 0.00360 3.02600 D25 3.08195 -0.00635 0.00000 -0.01979 -0.01979 3.06216 D26 -1.08279 -0.00110 0.00000 -0.00251 -0.00254 -1.08534 D27 0.96933 0.00100 0.00000 0.00041 0.00059 0.96992 D28 -0.96260 0.00990 0.00000 0.04968 0.05091 -0.91168 D29 -3.08039 -0.00942 0.00000 -0.04298 -0.04298 -3.12336 D30 -3.08097 0.00825 0.00000 0.03888 0.03988 -3.04110 D31 1.08442 -0.01107 0.00000 -0.05378 -0.05401 1.03041 D32 1.14999 0.00810 0.00000 0.04310 0.04399 1.19398 D33 -0.96781 -0.01122 0.00000 -0.04955 -0.04990 -1.01770 Item Value Threshold Converged? Maximum Force 0.105593 0.000450 NO RMS Force 0.021794 0.000300 NO Maximum Displacement 0.133189 0.001800 NO RMS Displacement 0.037366 0.001200 NO Predicted change in Energy=-6.097988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781972 -0.796375 0.070481 2 6 0 -1.301691 -0.745023 -0.028094 3 6 0 -0.740631 0.565592 0.030832 4 6 0 -1.277468 1.395090 1.168829 5 6 0 -2.802131 1.406679 1.147988 6 6 0 -3.341827 0.000240 1.113475 7 1 0 0.367762 0.527602 0.034399 8 1 0 -0.931187 -1.316993 -0.902479 9 1 0 -3.152822 -1.840618 0.099847 10 1 0 -0.913247 0.958998 2.130875 11 1 0 -0.887681 2.439455 1.111030 12 1 0 -3.191092 1.954127 2.039688 13 1 0 -3.165798 1.950385 0.242075 14 1 0 -4.450328 -0.015774 1.079081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484448 0.000000 3 C 2.454302 1.426874 0.000000 4 C 2.876182 2.452202 1.507083 0.000000 5 C 2.452524 2.874771 2.491033 1.524849 0.000000 6 C 1.426839 2.453722 2.873666 2.492037 1.506829 7 H 3.416877 2.100132 1.109050 2.178589 3.472906 8 H 2.154785 1.108590 2.109859 3.430105 3.888860 9 H 1.108528 2.154851 3.407825 3.889663 3.430236 10 H 3.289179 2.777719 2.143536 1.117303 2.175860 11 H 3.891231 3.407331 2.167906 1.116232 2.175572 12 H 3.407406 3.889854 3.459521 2.175516 1.116297 13 H 2.778750 3.288329 2.800662 2.175549 1.117385 14 H 2.100006 3.416367 3.898547 3.473562 2.178227 6 7 8 9 10 6 C 0.000000 7 H 3.899176 0.000000 8 H 3.407397 2.442855 0.000000 9 H 2.109957 4.243496 2.492890 0.000000 10 H 2.802200 2.494453 3.792320 4.120512 0.000000 11 H 3.460146 2.527934 4.262278 4.946956 1.797913 12 H 2.167549 4.326846 4.946083 4.261987 2.487403 13 H 2.143219 3.814903 4.120588 3.793691 3.102322 14 H 1.109150 4.959901 4.243125 2.443865 3.816726 11 12 13 14 11 H 0.000000 12 H 2.530544 0.000000 13 H 2.486783 1.797795 0.000000 14 H 4.326850 2.527638 2.493266 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282467 -0.708826 -0.137468 2 6 0 1.258089 0.749654 0.137904 3 6 0 0.058396 1.415235 -0.254155 4 6 0 -1.192830 0.714318 0.208930 5 6 0 -1.168651 -0.752136 -0.208314 6 6 0 0.104522 -1.412928 0.253116 7 1 0 0.072394 2.480951 0.052514 8 1 0 2.162122 1.254528 -0.258072 9 1 0 2.201972 -1.183629 0.259906 10 1 0 -1.254337 0.792461 1.321799 11 1 0 -2.099669 1.214159 -0.207931 12 1 0 -2.058583 -1.281514 0.208700 13 1 0 -1.228510 -0.831737 -1.321251 14 1 0 0.152649 -2.477119 -0.055748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0376018 5.0267467 2.6980736 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7217816041 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001186 0.000015 -0.002383 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.134154809850 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0069 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 0.017965407 -0.021268745 0.126827272 2 6 -0.017823637 0.091926011 -0.089882780 3 6 0.009112825 -0.093344609 0.070406005 4 6 0.002780085 0.019461514 -0.015265574 5 6 -0.002861210 -0.001204018 0.024723938 6 6 -0.009110053 0.004567743 -0.116758197 7 1 -0.006502408 0.015228902 -0.019557776 8 1 0.006460013 -0.012600990 0.019494440 9 1 -0.006495814 0.008829183 -0.021510969 10 1 0.000476454 0.001895576 -0.002887804 11 1 -0.001125497 -0.003983107 0.001833015 12 1 0.001130628 -0.000768401 -0.004312650 13 1 -0.000483828 -0.001298006 0.003195656 14 1 0.006477035 -0.007441053 0.023695424 ------------------------------------------------------------------- Cartesian Forces: Max 0.126827272 RMS 0.039334179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055270335 RMS 0.013363682 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.22D-02 DEPred=-6.10D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D-01 1.3550D+00 Trust test= 1.02D+00 RLast= 4.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.00867 0.01017 0.01675 0.01985 Eigenvalues --- 0.02489 0.02585 0.03946 0.04528 0.05624 Eigenvalues --- 0.06228 0.08007 0.09058 0.09096 0.09436 Eigenvalues --- 0.09688 0.12448 0.12483 0.12886 0.16942 Eigenvalues --- 0.17417 0.22700 0.27813 0.29590 0.29675 Eigenvalues --- 0.30550 0.30837 0.31378 0.31385 0.31422 Eigenvalues --- 0.31447 0.31464 0.31467 0.31470 0.31474 Eigenvalues --- 0.35556 RFO step: Lambda=-2.37616275D-02 EMin= 7.92693692D-03 Quartic linear search produced a step of 1.23878. Iteration 1 RMS(Cart)= 0.04147399 RMS(Int)= 0.03300310 Iteration 2 RMS(Cart)= 0.01785333 RMS(Int)= 0.01219942 Iteration 3 RMS(Cart)= 0.00086765 RMS(Int)= 0.01217332 Iteration 4 RMS(Cart)= 0.00000690 RMS(Int)= 0.01217331 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01217331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80520 -0.01201 -0.07177 0.06453 -0.00508 2.80012 R2 2.69634 -0.05519 -0.20635 0.04983 -0.15708 2.53925 R3 2.09481 -0.00671 -0.02903 0.01470 -0.01433 2.08048 R4 2.69640 -0.05527 -0.20672 0.05001 -0.15732 2.53908 R5 2.09493 -0.00672 -0.02904 0.01470 -0.01434 2.08059 R6 2.84797 -0.00097 -0.01955 0.03673 0.01897 2.86695 R7 2.09580 -0.00708 -0.02767 0.00983 -0.01785 2.07796 R8 2.88155 0.00857 0.02276 0.00840 0.02656 2.90811 R9 2.11140 -0.00307 -0.01044 0.00122 -0.00921 2.10218 R10 2.10937 -0.00421 -0.01095 -0.00475 -0.01570 2.09367 R11 2.84749 -0.00087 -0.01929 0.03676 0.01928 2.86677 R12 2.10950 -0.00422 -0.01091 -0.00484 -0.01575 2.09374 R13 2.11155 -0.00306 -0.01037 0.00114 -0.00924 2.10232 R14 2.09599 -0.00710 -0.02769 0.00975 -0.01794 2.07805 A1 2.00479 0.01435 0.07690 0.03557 0.08138 2.08618 A2 1.94760 0.00383 0.04350 0.04147 0.04729 1.99489 A3 1.95552 0.00833 0.05336 0.09505 0.12109 2.07660 A4 2.00550 0.01428 0.07662 0.03541 0.08090 2.08639 A5 1.94744 0.00387 0.04369 0.04139 0.04745 1.99489 A6 1.95526 0.00833 0.05328 0.09520 0.12123 2.07649 A7 1.97869 0.00790 0.04603 0.05432 0.07865 2.05734 A8 1.94083 0.00589 0.03484 0.09135 0.10906 2.04988 A9 1.95241 0.00595 0.04928 0.02034 0.04272 1.99513 A10 1.92840 -0.00659 -0.01679 0.01816 -0.00312 1.92528 A11 1.89571 -0.00264 -0.01718 -0.00207 -0.01522 1.88049 A12 1.92994 0.00657 0.02142 0.00935 0.02957 1.95952 A13 1.91843 0.00362 0.01070 -0.00744 0.00046 1.91889 A14 1.91914 0.00098 0.00830 -0.01371 -0.00065 1.91848 A15 1.87123 -0.00178 -0.00620 -0.00499 -0.01168 1.85955 A16 1.92980 -0.00673 -0.01740 0.01785 -0.00408 1.92572 A17 1.91899 0.00103 0.00846 -0.01373 -0.00052 1.91847 A18 1.91793 0.00365 0.01085 -0.00728 0.00082 1.91874 A19 1.92969 0.00661 0.02158 0.00936 0.02977 1.95946 A20 1.89550 -0.00260 -0.01702 -0.00198 -0.01496 1.88054 A21 1.87087 -0.00179 -0.00621 -0.00493 -0.01163 1.85924 A22 1.97939 0.00783 0.04572 0.05407 0.07822 2.05761 A23 1.94058 0.00593 0.03500 0.09121 0.10910 2.04969 A24 1.95211 0.00593 0.04919 0.02039 0.04277 1.99488 D1 -0.81266 0.03062 0.18660 0.22584 0.42069 -0.39197 D2 -3.06288 0.00268 0.02317 0.02212 0.05138 -3.01150 D3 -3.06277 0.00268 0.02312 0.02226 0.05142 -3.01135 D4 0.97020 -0.02525 -0.14031 -0.18145 -0.31789 0.65231 D5 0.84118 -0.02468 -0.14889 -0.16424 -0.31739 0.52379 D6 3.05892 -0.00530 -0.02513 -0.01638 -0.03803 3.02088 D7 3.08734 0.00115 0.00969 0.01343 0.03155 3.11889 D8 -0.97811 0.02054 0.13344 0.16129 0.31091 -0.66719 D9 0.84379 -0.02479 -0.14943 -0.16498 -0.31858 0.52521 D10 3.06157 -0.00537 -0.02551 -0.01695 -0.03890 3.02268 D11 3.09012 0.00107 0.00924 0.01272 0.03040 3.12052 D12 -0.97528 0.02050 0.13315 0.16075 0.31008 -0.66520 D13 -0.91318 0.00961 0.06303 0.07210 0.14193 -0.77125 D14 1.19238 0.00835 0.05458 0.07276 0.13114 1.32351 D15 -3.04200 0.00839 0.04931 0.07084 0.12453 -2.91747 D16 -3.12487 -0.00992 -0.05329 -0.11438 -0.16340 2.99492 D17 -1.01931 -0.01118 -0.06174 -0.11372 -0.17419 -1.19350 D18 1.02950 -0.01114 -0.06701 -0.11564 -0.18079 0.84870 D19 0.92699 -0.00941 -0.04595 -0.03904 -0.08180 0.84520 D20 3.06268 -0.00489 -0.02458 -0.02459 -0.04725 3.01543 D21 -1.16525 -0.00427 -0.02070 -0.04321 -0.06126 -1.22650 D22 -1.16494 -0.00428 -0.02079 -0.04320 -0.06132 -1.22626 D23 0.97074 0.00024 0.00058 -0.02875 -0.02678 0.94397 D24 3.02600 0.00086 0.00447 -0.04737 -0.04078 2.98522 D25 3.06216 -0.00488 -0.02452 -0.02439 -0.04696 3.01520 D26 -1.08534 -0.00036 -0.00315 -0.00994 -0.01242 -1.09776 D27 0.96992 0.00027 0.00073 -0.02856 -0.02642 0.94350 D28 -0.91168 0.00962 0.06307 0.07180 0.14157 -0.77011 D29 -3.12336 -0.00990 -0.05324 -0.11438 -0.16342 2.99640 D30 -3.04110 0.00841 0.04940 0.07074 0.12450 -2.91660 D31 1.03041 -0.01112 -0.06691 -0.11544 -0.18049 0.84992 D32 1.19398 0.00834 0.05450 0.07252 0.13078 1.32476 D33 -1.01770 -0.01118 -0.06181 -0.11366 -0.17421 -1.19191 Item Value Threshold Converged? Maximum Force 0.055270 0.000450 NO RMS Force 0.013364 0.000300 NO Maximum Displacement 0.191120 0.001800 NO RMS Displacement 0.052799 0.001200 NO Predicted change in Energy=-7.913942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764807 -0.830391 0.171617 2 6 0 -1.318476 -0.681610 -0.114045 3 6 0 -0.720832 0.503847 0.092938 4 6 0 -1.271206 1.393478 1.191713 5 6 0 -2.808691 1.425014 1.133589 6 6 0 -3.361271 0.016165 1.027852 7 1 0 0.372147 0.546995 -0.019623 8 1 0 -0.946522 -1.332895 -0.920074 9 1 0 -3.137510 -1.863596 0.096396 10 1 0 -0.936839 0.974555 2.166494 11 1 0 -0.870151 2.424830 1.137343 12 1 0 -3.208634 1.968013 2.012664 13 1 0 -3.142820 1.988684 0.234542 14 1 0 -4.454499 -0.049704 1.126620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481759 0.000000 3 C 2.442174 1.343625 0.000000 4 C 2.866537 2.452188 1.517123 0.000000 5 C 2.452381 2.866216 2.508118 1.538906 0.000000 6 C 1.343714 2.442095 2.843205 2.508428 1.517031 7 H 3.431362 2.092031 1.099607 2.210086 3.495504 8 H 2.179554 1.101002 2.109680 3.463838 3.910405 9 H 1.100944 2.179509 3.383065 3.910414 3.463935 10 H 3.252511 2.844184 2.137255 1.112428 2.184865 11 H 3.888292 3.378896 2.191633 1.107921 2.181188 12 H 3.378980 3.887942 3.466741 2.181210 1.107960 13 H 2.845002 3.252723 2.844436 2.184807 1.112497 14 H 2.092025 3.431209 3.913463 3.495764 2.209871 6 7 8 9 10 6 C 0.000000 7 H 3.913744 0.000000 8 H 3.383104 2.466513 0.000000 9 H 2.109782 4.259354 2.472910 0.000000 10 H 2.844800 2.583672 3.853740 4.145281 0.000000 11 H 3.466891 2.531430 4.284774 4.961359 1.779578 12 H 2.191544 4.355626 4.961260 4.284667 2.484286 13 H 2.137263 3.807631 4.146052 3.854759 3.102780 14 H 1.099656 4.996643 4.259277 2.466988 3.808461 11 12 13 14 11 H 0.000000 12 H 2.538380 0.000000 13 H 2.484008 1.779460 0.000000 14 H 4.355570 2.531489 2.582892 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.256127 -0.736967 -0.024584 2 6 0 1.251737 0.743962 0.024808 3 6 0 0.103267 1.410276 -0.181034 4 6 0 -1.192305 0.732834 0.224217 5 6 0 -1.188144 -0.739394 -0.223844 6 6 0 0.111244 -1.409842 0.180473 7 1 0 0.113491 2.498559 -0.023963 8 1 0 2.201066 1.210286 -0.281004 9 1 0 2.207870 -1.197660 0.282050 10 1 0 -1.273757 0.792082 1.332075 11 1 0 -2.082467 1.249654 -0.185659 12 1 0 -2.075253 -1.261318 0.186288 13 1 0 -1.270053 -0.798960 -1.331722 14 1 0 0.127546 -2.497856 0.021719 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0762308 5.0716963 2.6938837 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1032903765 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000151 -0.000008 0.006703 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.656807251225E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 0.030100489 -0.035263163 0.044836243 2 6 -0.030112102 0.016611961 -0.054541222 3 6 0.023284611 -0.017949908 0.050963470 4 6 -0.001995846 0.006866829 -0.013241364 5 6 0.001951441 -0.006869714 0.013167319 6 6 -0.023205812 0.031602747 -0.043854360 7 1 -0.005401925 0.011628385 -0.011988638 8 1 0.003261365 -0.006287033 0.012342708 9 1 -0.003294860 0.006555062 -0.012231262 10 1 0.000059867 0.000919033 -0.000707716 11 1 0.000142266 -0.002298220 -0.001032027 12 1 -0.000136969 -0.002171111 -0.001300015 13 1 -0.000053161 -0.000080179 0.001166573 14 1 0.005400636 -0.003264689 0.016420291 ------------------------------------------------------------------- Cartesian Forces: Max 0.054541222 RMS 0.019957829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016703346 RMS 0.005407459 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.85D-02 DEPred=-7.91D-02 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1917D+00 Trust test= 8.65D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.00723 0.00806 0.01036 0.01053 Eigenvalues --- 0.01361 0.02229 0.03741 0.04340 0.05661 Eigenvalues --- 0.06216 0.08523 0.09044 0.09124 0.11029 Eigenvalues --- 0.12074 0.13350 0.14191 0.14669 0.18299 Eigenvalues --- 0.18856 0.22303 0.29390 0.29616 0.30316 Eigenvalues --- 0.30495 0.30837 0.31380 0.31386 0.31427 Eigenvalues --- 0.31464 0.31467 0.31469 0.31474 0.32241 Eigenvalues --- 0.36631 RFO step: Lambda=-2.65115801D-02 EMin= 6.53550516D-03 Quartic linear search produced a step of 0.63990. Iteration 1 RMS(Cart)= 0.05038027 RMS(Int)= 0.04376425 Iteration 2 RMS(Cart)= 0.02185791 RMS(Int)= 0.01506309 Iteration 3 RMS(Cart)= 0.00128525 RMS(Int)= 0.01501306 Iteration 4 RMS(Cart)= 0.00001339 RMS(Int)= 0.01501305 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.01501305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80012 -0.00728 -0.00325 -0.01971 -0.02240 2.77772 R2 2.53925 0.00921 -0.10052 0.15947 0.05947 2.59872 R3 2.08048 -0.00420 -0.00917 -0.00636 -0.01553 2.06495 R4 2.53908 0.00929 -0.10067 0.16013 0.05993 2.59901 R5 2.08059 -0.00422 -0.00918 -0.00642 -0.01560 2.06499 R6 2.86695 -0.00606 0.01214 -0.03554 -0.02169 2.84526 R7 2.07796 -0.00369 -0.01142 -0.00220 -0.01362 2.06433 R8 2.90811 0.00086 0.01700 -0.01526 -0.00310 2.90501 R9 2.10218 -0.00095 -0.00590 0.00256 -0.00334 2.09885 R10 2.09367 -0.00204 -0.01005 0.00168 -0.00837 2.08530 R11 2.86677 -0.00602 0.01234 -0.03562 -0.02152 2.84525 R12 2.09374 -0.00205 -0.01008 0.00166 -0.00842 2.08532 R13 2.10232 -0.00097 -0.00591 0.00248 -0.00343 2.09889 R14 2.07805 -0.00370 -0.01148 -0.00220 -0.01369 2.06436 A1 2.08618 0.00053 0.05208 -0.00255 0.01310 2.09928 A2 1.99489 0.00079 0.03026 0.03701 0.02721 2.02210 A3 2.07660 0.00538 0.07748 0.03263 0.07401 2.15061 A4 2.08639 0.00050 0.05177 -0.00244 0.01289 2.09928 A5 1.99489 0.00080 0.03036 0.03683 0.02719 2.02208 A6 2.07649 0.00540 0.07757 0.03259 0.07413 2.15062 A7 2.05734 0.00279 0.05033 0.01770 0.03962 2.09696 A8 2.04988 0.00500 0.06978 0.04632 0.08778 2.13766 A9 1.99513 -0.00058 0.02734 0.02527 0.01660 2.01173 A10 1.92528 0.00142 -0.00200 0.02803 0.02228 1.94756 A11 1.88049 -0.00163 -0.00974 -0.00522 -0.01031 1.87018 A12 1.95952 -0.00013 0.01892 -0.02557 -0.00917 1.95035 A13 1.91889 -0.00008 0.00029 -0.00199 -0.00485 1.91404 A14 1.91848 0.00021 -0.00042 -0.00101 0.00363 1.92211 A15 1.85955 0.00011 -0.00747 0.00492 -0.00312 1.85643 A16 1.92572 0.00139 -0.00261 0.02827 0.02187 1.94759 A17 1.91847 0.00021 -0.00033 -0.00115 0.00354 1.92202 A18 1.91874 -0.00006 0.00052 -0.00200 -0.00458 1.91417 A19 1.95946 -0.00013 0.01905 -0.02568 -0.00913 1.95034 A20 1.88054 -0.00163 -0.00958 -0.00533 -0.01025 1.87029 A21 1.85924 0.00012 -0.00744 0.00504 -0.00297 1.85627 A22 2.05761 0.00279 0.05005 0.01774 0.03954 2.09715 A23 2.04969 0.00500 0.06981 0.04623 0.08772 2.13741 A24 1.99488 -0.00057 0.02737 0.02538 0.01679 2.01167 D1 -0.39197 0.01670 0.26920 0.16972 0.43719 0.04522 D2 -3.01150 0.00227 0.03288 0.03145 0.07029 -2.94121 D3 -3.01135 0.00227 0.03290 0.03131 0.07009 -2.94126 D4 0.65231 -0.01216 -0.20342 -0.10696 -0.29681 0.35550 D5 0.52379 -0.01192 -0.20310 -0.12349 -0.33258 0.19121 D6 3.02088 -0.00079 -0.02434 0.02609 0.00941 3.03029 D7 3.11889 0.00174 0.02019 0.02198 0.04695 -3.11734 D8 -0.66719 0.01287 0.19895 0.17155 0.38893 -0.27826 D9 0.52521 -0.01195 -0.20386 -0.12365 -0.33340 0.19182 D10 3.02268 -0.00082 -0.02489 0.02586 0.00875 3.03143 D11 3.12052 0.00170 0.01945 0.02162 0.04587 -3.11679 D12 -0.66520 0.01283 0.19842 0.17112 0.38802 -0.27718 D13 -0.77125 0.00667 0.09082 0.05901 0.15369 -0.61756 D14 1.32351 0.00641 0.08392 0.06975 0.15435 1.47787 D15 -2.91747 0.00546 0.07969 0.05798 0.13921 -2.77826 D16 2.99492 -0.00607 -0.10456 -0.09361 -0.18977 2.80514 D17 -1.19350 -0.00633 -0.11146 -0.08287 -0.18911 -1.38261 D18 0.84870 -0.00728 -0.11569 -0.09464 -0.20425 0.64445 D19 0.84520 -0.00272 -0.05234 -0.00568 -0.05300 0.79219 D20 3.01543 -0.00177 -0.03024 -0.01957 -0.04674 2.96869 D21 -1.22650 -0.00154 -0.03920 -0.01530 -0.05097 -1.27748 D22 -1.22626 -0.00154 -0.03924 -0.01529 -0.05097 -1.27723 D23 0.94397 -0.00059 -0.01713 -0.02918 -0.04471 0.89926 D24 2.98522 -0.00036 -0.02609 -0.02491 -0.04894 2.93628 D25 3.01520 -0.00176 -0.03005 -0.01950 -0.04644 2.96875 D26 -1.09776 -0.00081 -0.00795 -0.03338 -0.04018 -1.13794 D27 0.94350 -0.00058 -0.01691 -0.02912 -0.04441 0.89908 D28 -0.77011 0.00666 0.09059 0.05876 0.15312 -0.61699 D29 2.99640 -0.00608 -0.10457 -0.09386 -0.19015 2.80625 D30 -2.91660 0.00546 0.07967 0.05782 0.13903 -2.77758 D31 0.84992 -0.00728 -0.11550 -0.09480 -0.20425 0.64567 D32 1.32476 0.00640 0.08369 0.06956 0.15393 1.47869 D33 -1.19191 -0.00634 -0.11147 -0.08305 -0.18935 -1.38126 Item Value Threshold Converged? Maximum Force 0.016703 0.000450 NO RMS Force 0.005407 0.000300 NO Maximum Displacement 0.168553 0.001800 NO RMS Displacement 0.055837 0.001200 NO Predicted change in Energy=-3.487639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734843 -0.898416 0.229798 2 6 0 -1.348419 -0.672723 -0.203239 3 6 0 -0.684674 0.474014 0.165530 4 6 0 -1.273125 1.385918 1.209142 5 6 0 -2.806850 1.435197 1.117243 6 6 0 -3.397052 0.058757 0.962215 7 1 0 0.374384 0.633708 -0.049480 8 1 0 -0.957282 -1.380951 -0.937761 9 1 0 -3.127198 -1.905135 0.066639 10 1 0 -0.970699 0.987183 2.200667 11 1 0 -0.855816 2.405349 1.143530 12 1 0 -3.222920 1.962187 1.992966 13 1 0 -3.109279 2.023791 0.225217 14 1 0 -4.456338 -0.025493 1.215559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469907 0.000000 3 C 2.467972 1.375338 0.000000 4 C 2.883386 2.497697 1.505646 0.000000 5 C 2.497698 2.883404 2.516597 1.537265 0.000000 6 C 1.375186 2.467842 2.857296 2.516624 1.505643 7 H 3.477455 2.167592 1.092398 2.205501 3.481935 8 H 2.180769 1.092747 2.175422 3.516320 3.946470 9 H 1.092724 2.180762 3.411165 3.946381 3.516277 10 H 3.248386 2.945628 2.118238 1.110663 2.178525 11 H 3.909030 3.395729 2.171596 1.103491 2.179087 12 H 3.395590 3.908941 3.463651 2.179028 1.103505 13 H 2.946102 3.248906 2.878208 2.178635 1.110683 14 H 2.167318 3.477219 3.946837 3.482092 2.205469 6 7 8 9 10 6 C 0.000000 7 H 3.946875 0.000000 8 H 3.411032 2.573175 0.000000 9 H 2.175257 4.326694 2.447881 0.000000 10 H 2.878007 2.645251 3.931662 4.191665 0.000000 11 H 3.463706 2.464828 4.321821 4.989904 1.772549 12 H 2.171594 4.344771 4.989874 4.321583 2.462980 13 H 2.118334 3.760810 4.192359 3.932165 3.090385 14 H 1.092414 5.036938 4.326366 2.572875 3.761067 11 12 13 14 11 H 0.000000 12 H 2.553647 0.000000 13 H 2.463125 1.772468 0.000000 14 H 4.344875 2.465067 2.644788 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282153 -0.730901 0.069332 2 6 0 1.281265 0.732463 -0.069208 3 6 0 0.093441 1.424649 -0.108020 4 6 0 -1.197699 0.730752 0.236123 5 6 0 -1.196816 -0.732230 -0.235963 6 6 0 0.095309 -1.424486 0.107773 7 1 0 0.050331 2.516197 -0.108612 8 1 0 2.248866 1.191124 -0.287097 9 1 0 2.250235 -1.188371 0.287466 10 1 0 -1.304609 0.766909 1.341037 11 1 0 -2.070989 1.262994 -0.178336 12 1 0 -2.069293 -1.265547 0.178862 13 1 0 -1.304257 -0.768679 -1.340836 14 1 0 0.053800 -2.516111 0.107290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0522471 4.9611129 2.6503856 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6372055634 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001740 -0.000003 0.001091 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.387323662170E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0020 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 -0.004741009 0.017582890 0.031182485 2 6 0.004888165 0.035747548 -0.003283868 3 6 -0.008151635 -0.039299212 0.007207631 4 6 -0.000865409 -0.000985510 -0.006100878 5 6 0.000850820 -0.005547989 0.002664630 6 6 0.008019024 -0.016357070 -0.036355258 7 1 -0.006348741 0.001622647 -0.005998365 8 1 0.002244448 0.002565797 0.005786223 9 1 -0.002244574 0.006204466 -0.001206639 10 1 0.000247299 0.000694731 0.001710526 11 1 0.000432972 0.000477395 -0.000907325 12 1 -0.000436389 -0.000479405 0.000911175 13 1 -0.000234265 0.001784751 -0.000399801 14 1 0.006339295 -0.004011040 0.004789464 ------------------------------------------------------------------- Cartesian Forces: Max 0.039299212 RMS 0.012216370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038430339 RMS 0.006927056 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.69D-02 DEPred=-3.49D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3419D+00 Trust test= 7.73D-01 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00604 0.00614 0.00629 0.00730 Eigenvalues --- 0.00769 0.02523 0.03612 0.04145 0.05619 Eigenvalues --- 0.06109 0.08915 0.09256 0.09385 0.11836 Eigenvalues --- 0.14076 0.15228 0.15715 0.15858 0.19950 Eigenvalues --- 0.19959 0.22043 0.29141 0.29533 0.30143 Eigenvalues --- 0.30797 0.30837 0.31383 0.31398 0.31441 Eigenvalues --- 0.31465 0.31467 0.31469 0.31475 0.32330 Eigenvalues --- 0.48329 RFO step: Lambda=-1.57467075D-02 EMin= 5.62566969D-03 Quartic linear search produced a step of 0.28096. Iteration 1 RMS(Cart)= 0.03663933 RMS(Int)= 0.00644327 Iteration 2 RMS(Cart)= 0.00356169 RMS(Int)= 0.00494458 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00494453 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00494453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77772 -0.00454 -0.00629 -0.00957 -0.01619 2.76153 R2 2.59872 -0.03826 0.01671 -0.11751 -0.10058 2.49814 R3 2.06495 -0.00473 -0.00436 -0.01883 -0.02320 2.04175 R4 2.59901 -0.03843 0.01684 -0.11805 -0.10102 2.49799 R5 2.06499 -0.00475 -0.00438 -0.01892 -0.02330 2.04169 R6 2.84526 -0.00447 -0.00609 -0.01227 -0.01756 2.82770 R7 2.06433 -0.00474 -0.00383 -0.01956 -0.02339 2.04095 R8 2.90501 -0.00177 -0.00087 -0.00144 -0.00395 2.90106 R9 2.09885 0.00134 -0.00094 0.00325 0.00231 2.10116 R10 2.08530 0.00066 -0.00235 -0.00238 -0.00473 2.08056 R11 2.84525 -0.00448 -0.00605 -0.01219 -0.01741 2.82784 R12 2.08532 0.00066 -0.00237 -0.00242 -0.00478 2.08054 R13 2.09889 0.00133 -0.00096 0.00315 0.00219 2.10107 R14 2.06436 -0.00473 -0.00385 -0.01957 -0.02342 2.04095 A1 2.09928 0.00409 0.00368 0.00986 0.00757 2.10685 A2 2.02210 0.00091 0.00764 -0.00282 -0.00393 2.01816 A3 2.15061 -0.00445 0.02079 -0.00579 0.00656 2.15717 A4 2.09928 0.00410 0.00362 0.00969 0.00733 2.10661 A5 2.02208 0.00092 0.00764 -0.00274 -0.00384 2.01824 A6 2.15062 -0.00446 0.02083 -0.00572 0.00670 2.15733 A7 2.09696 -0.00032 0.01113 0.01158 0.01226 2.10922 A8 2.13766 -0.00131 0.02466 0.02009 0.03027 2.16793 A9 2.01173 0.00262 0.00466 0.00342 -0.00707 2.00466 A10 1.94756 -0.00362 0.00626 -0.00489 0.00134 1.94890 A11 1.87018 0.00052 -0.00290 0.00193 0.00103 1.87120 A12 1.95035 0.00186 -0.00258 0.00480 0.00020 1.95056 A13 1.91404 0.00097 -0.00136 0.00239 -0.00073 1.91331 A14 1.92211 0.00097 0.00102 -0.00248 0.00032 1.92243 A15 1.85643 -0.00057 -0.00088 -0.00142 -0.00235 1.85408 A16 1.94759 -0.00363 0.00615 -0.00515 0.00098 1.94856 A17 1.92202 0.00098 0.00100 -0.00241 0.00034 1.92236 A18 1.91417 0.00097 -0.00129 0.00246 -0.00057 1.91360 A19 1.95034 0.00187 -0.00256 0.00485 0.00026 1.95060 A20 1.87029 0.00053 -0.00288 0.00192 0.00104 1.87132 A21 1.85627 -0.00056 -0.00084 -0.00132 -0.00221 1.85406 A22 2.09715 -0.00036 0.01111 0.01145 0.01212 2.10926 A23 2.13741 -0.00127 0.02465 0.02031 0.03041 2.16782 A24 2.01167 0.00262 0.00472 0.00355 -0.00694 2.00473 D1 0.04522 0.00512 0.12283 0.02175 0.14420 0.18942 D2 -2.94121 0.00171 0.01975 0.01386 0.03546 -2.90574 D3 -2.94126 0.00170 0.01969 0.01377 0.03530 -2.90596 D4 0.35550 -0.00171 -0.08339 0.00589 -0.07344 0.28206 D5 0.19121 -0.00307 -0.09344 -0.02461 -0.11933 0.07188 D6 3.03029 0.00134 0.00264 0.11696 0.12405 -3.12884 D7 -3.11734 0.00118 0.01319 -0.01561 -0.00239 -3.11973 D8 -0.27826 0.00559 0.10927 0.12596 0.24099 -0.03727 D9 0.19182 -0.00307 -0.09367 -0.02450 -0.11942 0.07240 D10 3.03143 0.00133 0.00246 0.11637 0.12330 -3.12845 D11 -3.11679 0.00117 0.01289 -0.01560 -0.00266 -3.11946 D12 -0.27718 0.00557 0.10902 0.12527 0.24006 -0.03712 D13 -0.61756 0.00163 0.04318 0.03834 0.08241 -0.53516 D14 1.47787 0.00104 0.04337 0.03963 0.08295 1.56082 D15 -2.77826 0.00167 0.03911 0.04166 0.08084 -2.69742 D16 2.80514 -0.00185 -0.05332 -0.09547 -0.14471 2.66044 D17 -1.38261 -0.00244 -0.05313 -0.09418 -0.14417 -1.52677 D18 0.64445 -0.00181 -0.05739 -0.09215 -0.14627 0.49818 D19 0.79219 -0.00226 -0.01489 -0.05157 -0.06321 0.72898 D20 2.96869 -0.00174 -0.01313 -0.05078 -0.06192 2.90677 D21 -1.27748 -0.00128 -0.01432 -0.05235 -0.06474 -1.34221 D22 -1.27723 -0.00129 -0.01432 -0.05247 -0.06485 -1.34208 D23 0.89926 -0.00077 -0.01256 -0.05167 -0.06355 0.83571 D24 2.93628 -0.00031 -0.01375 -0.05324 -0.06637 2.86991 D25 2.96875 -0.00174 -0.01305 -0.05070 -0.06175 2.90701 D26 -1.13794 -0.00122 -0.01129 -0.04991 -0.06045 -1.19839 D27 0.89908 -0.00076 -0.01248 -0.05148 -0.06327 0.83581 D28 -0.61699 0.00164 0.04302 0.03857 0.08245 -0.53454 D29 2.80625 -0.00186 -0.05343 -0.09593 -0.14531 2.66094 D30 -2.77758 0.00168 0.03906 0.04196 0.08108 -2.69649 D31 0.64567 -0.00182 -0.05739 -0.09254 -0.14668 0.49899 D32 1.47869 0.00104 0.04325 0.03979 0.08298 1.56167 D33 -1.38126 -0.00246 -0.05320 -0.09471 -0.14477 -1.52603 Item Value Threshold Converged? Maximum Force 0.038430 0.000450 NO RMS Force 0.006927 0.000300 NO Maximum Displacement 0.132250 0.001800 NO RMS Displacement 0.039036 0.001200 NO Predicted change in Energy=-9.208546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727418 -0.874993 0.250615 2 6 0 -1.355590 -0.642271 -0.195978 3 6 0 -0.684266 0.420912 0.211863 4 6 0 -1.275190 1.364564 1.211566 5 6 0 -2.804974 1.425296 1.098247 6 6 0 -3.397548 0.066726 0.892231 7 1 0 0.325810 0.654323 -0.090983 8 1 0 -0.964618 -1.362572 -0.899970 9 1 0 -3.119668 -1.863516 0.060004 10 1 0 -0.989857 0.995661 2.220915 11 1 0 -0.847819 2.375181 1.121121 12 1 0 -3.230922 1.926817 1.980963 13 1 0 -3.090382 2.045396 0.220631 14 1 0 -4.407668 -0.048137 1.256802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461341 0.000000 3 C 2.419781 1.321880 0.000000 4 C 2.836901 2.452555 1.496354 0.000000 5 C 2.452718 2.837351 2.508359 1.535177 0.000000 6 C 1.321961 2.420014 2.819617 2.508138 1.496428 7 H 3.431865 2.125861 1.080023 2.182722 3.436637 8 H 2.160797 1.080416 2.120280 3.462991 3.892556 9 H 1.080449 2.160772 3.342581 3.892132 3.463130 10 H 3.224988 2.942440 2.111874 1.111886 2.177067 11 H 3.854128 3.331305 2.161635 1.100987 2.175605 12 H 3.331330 3.854368 3.447161 2.175544 1.100974 13 H 2.943011 3.225929 2.903174 2.177247 1.111841 14 H 2.125875 3.432018 3.895591 3.436596 2.182836 6 7 8 9 10 6 C 0.000000 7 H 3.895558 0.000000 8 H 3.342757 2.527357 0.000000 9 H 2.120296 4.270085 2.411791 0.000000 10 H 2.902636 2.681858 3.911755 4.168996 0.000000 11 H 3.447095 2.409969 4.250794 4.924816 1.769971 12 H 2.161721 4.308427 4.925037 4.250775 2.438648 13 H 2.111997 3.701696 4.169996 3.912321 3.084686 14 H 1.080023 4.971498 4.270129 2.527226 3.701414 11 12 13 14 11 H 0.000000 12 H 2.572846 0.000000 13 H 2.439001 1.769910 0.000000 14 H 4.308527 2.410308 2.681748 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.245528 -0.729867 0.090332 2 6 0 1.251305 0.720261 -0.090261 3 6 0 0.122493 1.407732 -0.067164 4 6 0 -1.179475 0.735158 0.235486 5 6 0 -1.185459 -0.726001 -0.235415 6 6 0 0.111396 -1.408672 0.066952 7 1 0 0.059723 2.476984 -0.205765 8 1 0 2.217467 1.163374 -0.283861 9 1 0 2.208185 -1.180592 0.284004 10 1 0 -1.320875 0.772863 1.337700 11 1 0 -2.030999 1.278308 -0.202770 12 1 0 -2.041041 -1.262257 0.203393 13 1 0 -1.327702 -0.762889 -1.337502 14 1 0 0.040512 -2.477459 0.205226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479346 5.1271313 2.7229640 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.7148275588 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000674 -0.000007 0.002272 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.332736326017E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0017 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 0.009492833 -0.021730388 -0.006516984 2 6 -0.009605985 -0.017780731 -0.014151014 3 6 0.015909805 0.018450945 0.007699925 4 6 -0.000944807 0.002849643 0.004825555 5 6 0.000950964 0.005499919 -0.000428686 6 6 -0.015810500 0.016815884 0.010732040 7 1 0.004090766 -0.000702505 -0.002534002 8 1 0.003658897 -0.003047869 -0.002539768 9 1 -0.003661570 -0.003806647 -0.001053297 10 1 0.000091882 0.001117199 0.001826887 11 1 0.000917447 0.002060201 -0.000685143 12 1 -0.000924967 0.000609411 0.002087223 13 1 -0.000079309 0.002136610 -0.000133434 14 1 -0.004085456 -0.002471671 0.000870697 ------------------------------------------------------------------- Cartesian Forces: Max 0.021730388 RMS 0.008023101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029576967 RMS 0.005659040 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.46D-03 DEPred=-9.21D-03 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 2.4000D+00 1.9735D+00 Trust test= 5.93D-01 RLast= 6.58D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00569 0.00570 0.00626 0.00652 Eigenvalues --- 0.00784 0.02098 0.03596 0.04108 0.05616 Eigenvalues --- 0.06092 0.08992 0.09267 0.09419 0.11933 Eigenvalues --- 0.15448 0.15968 0.15988 0.16019 0.20391 Eigenvalues --- 0.20587 0.22002 0.28988 0.29401 0.30227 Eigenvalues --- 0.30837 0.31012 0.31372 0.31384 0.31450 Eigenvalues --- 0.31463 0.31467 0.31469 0.31473 0.32705 Eigenvalues --- 0.70440 RFO step: Lambda=-2.65563405D-03 EMin= 5.68120871D-03 Quartic linear search produced a step of -0.25336. Iteration 1 RMS(Cart)= 0.02147580 RMS(Int)= 0.00078673 Iteration 2 RMS(Cart)= 0.00022456 RMS(Int)= 0.00074599 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00074599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76153 0.00956 0.00410 0.01502 0.01923 2.78076 R2 2.49814 0.02946 0.02548 0.01605 0.04148 2.53962 R3 2.04175 0.00500 0.00588 0.00470 0.01058 2.05233 R4 2.49799 0.02958 0.02559 0.01608 0.04162 2.53961 R5 2.04169 0.00501 0.00590 0.00470 0.01061 2.05230 R6 2.82770 0.01025 0.00445 0.01667 0.02091 2.84861 R7 2.04095 0.00438 0.00592 0.00344 0.00937 2.05032 R8 2.90106 0.00609 0.00100 0.00975 0.01114 2.91221 R9 2.10116 0.00131 -0.00059 0.00598 0.00540 2.10656 R10 2.08056 0.00230 0.00120 0.00734 0.00854 2.08911 R11 2.82784 0.01022 0.00441 0.01651 0.02071 2.84855 R12 2.08054 0.00231 0.00121 0.00736 0.00857 2.08911 R13 2.10107 0.00132 -0.00055 0.00597 0.00542 2.10649 R14 2.04095 0.00438 0.00593 0.00345 0.00938 2.05033 A1 2.10685 -0.00286 -0.00192 -0.00154 -0.00340 2.10346 A2 2.01816 0.00321 0.00100 0.02000 0.02157 2.03973 A3 2.15717 -0.00031 -0.00166 -0.01631 -0.01744 2.13974 A4 2.10661 -0.00284 -0.00186 -0.00140 -0.00320 2.10342 A5 2.01824 0.00320 0.00097 0.01994 0.02149 2.03973 A6 2.15733 -0.00032 -0.00170 -0.01637 -0.01754 2.13978 A7 2.10922 0.00040 -0.00311 0.00324 0.00134 2.11056 A8 2.16793 -0.00234 -0.00767 -0.01523 -0.02077 2.14716 A9 2.00466 0.00197 0.00179 0.01665 0.02063 2.02529 A10 1.94890 0.00255 -0.00034 0.00837 0.00785 1.95675 A11 1.87120 0.00027 -0.00026 0.01120 0.01056 1.88177 A12 1.95056 -0.00124 -0.00005 -0.00829 -0.00786 1.94269 A13 1.91331 -0.00108 0.00019 -0.00226 -0.00172 1.91159 A14 1.92243 -0.00071 -0.00008 -0.00493 -0.00536 1.91707 A15 1.85408 0.00009 0.00060 -0.00425 -0.00366 1.85041 A16 1.94856 0.00261 -0.00025 0.00858 0.00815 1.95672 A17 1.92236 -0.00073 -0.00009 -0.00490 -0.00533 1.91703 A18 1.91360 -0.00109 0.00014 -0.00240 -0.00190 1.91170 A19 1.95060 -0.00127 -0.00007 -0.00835 -0.00795 1.94265 A20 1.87132 0.00026 -0.00026 0.01110 0.01046 1.88178 A21 1.85406 0.00010 0.00056 -0.00420 -0.00365 1.85041 A22 2.10926 0.00042 -0.00307 0.00319 0.00134 2.11060 A23 2.16782 -0.00234 -0.00771 -0.01514 -0.02070 2.14712 A24 2.00473 0.00195 0.00176 0.01660 0.02056 2.02529 D1 0.18942 0.00048 -0.03653 0.05905 0.02223 0.21165 D2 -2.90574 -0.00043 -0.00899 0.00921 -0.00046 -2.90620 D3 -2.90596 -0.00044 -0.00894 0.00940 -0.00022 -2.90618 D4 0.28206 -0.00135 0.01861 -0.04044 -0.02290 0.25916 D5 0.07188 -0.00141 0.03023 -0.05385 -0.02356 0.04833 D6 -3.12884 -0.00066 -0.03143 0.04709 0.01453 -3.11431 D7 -3.11973 -0.00033 0.00061 0.00093 0.00130 -3.11843 D8 -0.03727 0.00042 -0.06106 0.10187 0.03939 0.00211 D9 0.07240 -0.00140 0.03026 -0.05422 -0.02391 0.04849 D10 -3.12845 -0.00065 -0.03124 0.04679 0.01442 -3.11403 D11 -3.11946 -0.00033 0.00067 0.00077 0.00121 -3.11825 D12 -0.03712 0.00043 -0.06082 0.10179 0.03954 0.00242 D13 -0.53516 0.00031 -0.02088 0.04307 0.02204 -0.51311 D14 1.56082 0.00066 -0.02102 0.05237 0.03152 1.59234 D15 -2.69742 0.00026 -0.02048 0.04945 0.02909 -2.66832 D16 2.66044 -0.00025 0.03666 -0.04800 -0.01243 2.64801 D17 -1.52677 0.00011 0.03653 -0.03869 -0.00295 -1.52973 D18 0.49818 -0.00029 0.03706 -0.04161 -0.00538 0.49280 D19 0.72898 0.00082 0.01601 -0.03363 -0.01823 0.71076 D20 2.90677 0.00052 0.01569 -0.04187 -0.02660 2.88018 D21 -1.34221 -0.00042 0.01640 -0.05124 -0.03519 -1.37741 D22 -1.34208 -0.00041 0.01643 -0.05132 -0.03525 -1.37733 D23 0.83571 -0.00071 0.01610 -0.05956 -0.04362 0.79209 D24 2.86991 -0.00165 0.01682 -0.06892 -0.05221 2.81769 D25 2.90701 0.00053 0.01564 -0.04196 -0.02673 2.88028 D26 -1.19839 0.00023 0.01532 -0.05020 -0.03510 -1.23348 D27 0.83581 -0.00071 0.01603 -0.05957 -0.04369 0.79212 D28 -0.53454 0.00029 -0.02089 0.04262 0.02159 -0.51295 D29 2.66094 -0.00026 0.03681 -0.04839 -0.01266 2.64828 D30 -2.69649 0.00025 -0.02054 0.04885 0.02844 -2.66806 D31 0.49899 -0.00030 0.03716 -0.04216 -0.00582 0.49317 D32 1.56167 0.00065 -0.02102 0.05181 0.03095 1.59262 D33 -1.52603 0.00010 0.03668 -0.03920 -0.00331 -1.52933 Item Value Threshold Converged? Maximum Force 0.029577 0.000450 NO RMS Force 0.005659 0.000300 NO Maximum Displacement 0.065259 0.001800 NO RMS Displacement 0.021420 0.001200 NO Predicted change in Energy=-2.082341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732205 -0.893343 0.243201 2 6 0 -1.351015 -0.658691 -0.206922 3 6 0 -0.667537 0.416789 0.220025 4 6 0 -1.272091 1.373935 1.215366 5 6 0 -2.807963 1.433534 1.103776 6 6 0 -3.414211 0.070996 0.884300 7 1 0 0.342761 0.642551 -0.104803 8 1 0 -0.934139 -1.376972 -0.906739 9 1 0 -3.150349 -1.877227 0.051818 10 1 0 -0.985766 1.030195 2.236400 11 1 0 -0.848218 2.388984 1.105117 12 1 0 -3.230668 1.921434 2.001230 13 1 0 -3.094168 2.077377 0.239991 14 1 0 -4.424542 -0.066176 1.255265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471515 0.000000 3 C 2.445370 1.343906 0.000000 4 C 2.866634 2.482076 1.507421 0.000000 5 C 2.482073 2.866711 2.529073 1.541074 0.000000 6 C 1.343908 2.445400 2.846937 2.529018 1.507387 7 H 3.454779 2.138349 1.084982 2.210321 3.466033 8 H 2.188446 1.086028 2.135007 3.490707 3.930946 9 H 1.086048 2.188465 3.384547 3.930872 3.490700 10 H 3.274582 2.992584 2.131502 1.114742 2.183099 11 H 3.881492 3.355976 2.169236 1.105507 2.180249 12 H 3.355906 3.881504 3.465009 2.180221 1.105508 13 H 2.992692 3.274810 2.940491 2.183152 1.114707 14 H 2.138337 3.454798 3.926839 3.466044 2.210296 6 7 8 9 10 6 C 0.000000 7 H 3.926810 0.000000 8 H 3.384551 2.520327 0.000000 9 H 2.135000 4.309946 2.465902 0.000000 10 H 2.940337 2.719647 3.959348 4.232130 0.000000 11 H 3.464989 2.435645 4.270524 4.960827 1.773423 12 H 2.169180 4.340543 4.960828 4.270420 2.426767 13 H 2.131461 3.740333 4.232404 3.959478 3.086681 14 H 1.084989 5.007920 4.309914 2.520270 3.740299 11 12 13 14 11 H 0.000000 12 H 2.587989 0.000000 13 H 2.426898 1.773390 0.000000 14 H 4.340559 2.435651 2.719467 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.265401 -0.730686 0.093074 2 6 0 1.266416 0.729011 -0.093048 3 6 0 0.115621 1.422215 -0.058111 4 6 0 -1.194108 0.735176 0.233276 5 6 0 -1.195125 -0.733586 -0.233250 6 6 0 0.113680 -1.422350 0.058039 7 1 0 0.066370 2.494676 -0.214913 8 1 0 2.227421 1.199389 -0.279250 9 1 0 2.225752 -1.202399 0.279392 10 1 0 -1.363403 0.776498 1.334312 11 1 0 -2.042098 1.275412 -0.226293 12 1 0 -2.043763 -1.272660 0.226493 13 1 0 -1.364634 -0.774799 -1.334222 14 1 0 0.063048 -2.494790 0.214601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0664618 5.0203809 2.6691115 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9557050230 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000158 0.000018 -0.001621 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314095097674E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0016 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 0.003184614 0.001175814 0.001941003 2 6 -0.003188624 0.002272588 -0.000123231 3 6 -0.003250668 0.000659494 0.001319592 4 6 0.000094847 -0.002066989 -0.000416308 5 6 -0.000087407 -0.001515337 -0.001449896 6 6 0.003240163 0.001435671 -0.000224035 7 1 0.000388189 -0.000740544 0.000553216 8 1 0.000244588 -0.000343154 0.000200857 9 1 -0.000241522 -0.000021255 -0.000400198 10 1 -0.000236183 0.000724961 -0.001097016 11 1 0.000030349 -0.000375082 -0.000668586 12 1 -0.000032860 -0.000758542 0.000074565 13 1 0.000239431 -0.000479138 0.001207791 14 1 -0.000384917 0.000031514 -0.000917755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250668 RMS 0.001309193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003986029 RMS 0.000891428 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.86D-03 DEPred=-2.08D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.3190D+00 5.3580D-01 Trust test= 8.95D-01 RLast= 1.79D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00567 0.00569 0.00621 0.00630 Eigenvalues --- 0.00802 0.02032 0.03565 0.04083 0.05599 Eigenvalues --- 0.06060 0.09084 0.09332 0.09457 0.11998 Eigenvalues --- 0.15230 0.15995 0.15997 0.16018 0.20484 Eigenvalues --- 0.20707 0.21999 0.29003 0.29494 0.30246 Eigenvalues --- 0.30759 0.30837 0.31377 0.31384 0.31462 Eigenvalues --- 0.31467 0.31469 0.31473 0.31518 0.34070 Eigenvalues --- 0.77567 RFO step: Lambda=-4.56413640D-04 EMin= 5.65430429D-03 Quartic linear search produced a step of -0.07595. Iteration 1 RMS(Cart)= 0.01639174 RMS(Int)= 0.00038937 Iteration 2 RMS(Cart)= 0.00039011 RMS(Int)= 0.00017663 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78076 -0.00399 -0.00146 -0.00753 -0.00893 2.77183 R2 2.53962 -0.00223 -0.00315 0.00225 -0.00087 2.53875 R3 2.05233 0.00018 -0.00080 0.00202 0.00121 2.05355 R4 2.53961 -0.00223 -0.00316 0.00229 -0.00084 2.53877 R5 2.05230 0.00019 -0.00081 0.00204 0.00124 2.05353 R6 2.84861 -0.00308 -0.00159 -0.00482 -0.00644 2.84218 R7 2.05032 0.00004 -0.00071 0.00128 0.00057 2.05089 R8 2.91221 -0.00169 -0.00085 -0.00290 -0.00380 2.90841 R9 2.10656 -0.00129 -0.00041 -0.00246 -0.00287 2.10369 R10 2.08911 -0.00027 -0.00065 0.00065 0.00000 2.08911 R11 2.84855 -0.00306 -0.00157 -0.00478 -0.00637 2.84217 R12 2.08911 -0.00026 -0.00065 0.00067 0.00002 2.08912 R13 2.10649 -0.00127 -0.00041 -0.00242 -0.00283 2.10366 R14 2.05033 0.00004 -0.00071 0.00128 0.00056 2.05090 A1 2.10346 -0.00010 0.00026 -0.00300 -0.00311 2.10035 A2 2.03973 0.00008 -0.00164 0.00500 0.00273 2.04247 A3 2.13974 0.00003 0.00132 -0.00066 0.00004 2.13977 A4 2.10342 -0.00010 0.00024 -0.00295 -0.00306 2.10035 A5 2.03973 0.00008 -0.00163 0.00498 0.00272 2.04245 A6 2.13978 0.00003 0.00133 -0.00070 0.00001 2.13979 A7 2.11056 0.00046 -0.00010 0.00248 0.00225 2.11282 A8 2.14716 -0.00052 0.00158 -0.00498 -0.00366 2.14349 A9 2.02529 0.00005 -0.00157 0.00184 0.00000 2.02529 A10 1.95675 -0.00044 -0.00060 0.00116 0.00052 1.95726 A11 1.88177 0.00017 -0.00080 0.00509 0.00432 1.88609 A12 1.94269 -0.00014 0.00060 -0.00670 -0.00611 1.93658 A13 1.91159 0.00007 0.00013 -0.00039 -0.00026 1.91133 A14 1.91707 0.00036 0.00041 0.00048 0.00090 1.91797 A15 1.85041 0.00000 0.00028 0.00048 0.00076 1.85117 A16 1.95672 -0.00043 -0.00062 0.00121 0.00055 1.95726 A17 1.91703 0.00036 0.00040 0.00049 0.00092 1.91794 A18 1.91170 0.00006 0.00014 -0.00048 -0.00034 1.91136 A19 1.94265 -0.00014 0.00060 -0.00668 -0.00609 1.93657 A20 1.88178 0.00018 -0.00079 0.00508 0.00432 1.88611 A21 1.85041 0.00000 0.00028 0.00049 0.00077 1.85117 A22 2.11060 0.00046 -0.00010 0.00245 0.00223 2.11283 A23 2.14712 -0.00052 0.00157 -0.00495 -0.00363 2.14348 A24 2.02529 0.00005 -0.00156 0.00185 0.00003 2.02532 D1 0.21165 0.00073 -0.00169 0.05334 0.05164 0.26329 D2 -2.90620 0.00008 0.00003 -0.00822 -0.00821 -2.91441 D3 -2.90618 0.00008 0.00002 -0.00831 -0.00832 -2.91449 D4 0.25916 -0.00057 0.00174 -0.06988 -0.06817 0.19099 D5 0.04833 -0.00038 0.00179 -0.04146 -0.03972 0.00860 D6 -3.11431 -0.00073 -0.00110 -0.08000 -0.08103 3.08784 D7 -3.11843 0.00031 -0.00010 0.02390 0.02371 -3.09472 D8 0.00211 -0.00003 -0.00299 -0.01463 -0.01759 -0.01548 D9 0.04849 -0.00038 0.00182 -0.04164 -0.03987 0.00861 D10 -3.11403 -0.00073 -0.00109 -0.08081 -0.08184 3.08731 D11 -3.11825 0.00030 -0.00009 0.02363 0.02345 -3.09480 D12 0.00242 -0.00004 -0.00300 -0.01554 -0.01851 -0.01610 D13 -0.51311 0.00003 -0.00167 0.01987 0.01819 -0.49493 D14 1.59234 -0.00004 -0.00239 0.02346 0.02106 1.61340 D15 -2.66832 -0.00002 -0.00221 0.02338 0.02116 -2.64716 D16 2.64801 0.00035 0.00094 0.05651 0.05748 2.70549 D17 -1.52973 0.00029 0.00022 0.06010 0.06036 -1.46937 D18 0.49280 0.00031 0.00041 0.06002 0.06046 0.55326 D19 0.71076 -0.00008 0.00138 -0.00771 -0.00628 0.70448 D20 2.88018 -0.00030 0.00202 -0.01513 -0.01309 2.86709 D21 -1.37741 -0.00006 0.00267 -0.01453 -0.01183 -1.38924 D22 -1.37733 -0.00006 0.00268 -0.01457 -0.01186 -1.38919 D23 0.79209 -0.00029 0.00331 -0.02199 -0.01867 0.77342 D24 2.81769 -0.00005 0.00397 -0.02139 -0.01741 2.80028 D25 2.88028 -0.00031 0.00203 -0.01519 -0.01314 2.86713 D26 -1.23348 -0.00053 0.00267 -0.02261 -0.01995 -1.25344 D27 0.79212 -0.00029 0.00332 -0.02202 -0.01870 0.77342 D28 -0.51295 0.00003 -0.00164 0.01968 0.01804 -0.49492 D29 2.64828 0.00035 0.00096 0.05572 0.05672 2.70500 D30 -2.66806 -0.00002 -0.00216 0.02313 0.02096 -2.64710 D31 0.49317 0.00031 0.00044 0.05917 0.05964 0.55281 D32 1.59262 -0.00004 -0.00235 0.02319 0.02083 1.61345 D33 -1.52933 0.00028 0.00025 0.05924 0.05952 -1.46982 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.061822 0.001800 NO RMS Displacement 0.016415 0.001200 NO Predicted change in Energy=-2.565502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722655 -0.898812 0.261031 2 6 0 -1.360622 -0.647066 -0.221625 3 6 0 -0.673210 0.422073 0.213457 4 6 0 -1.272522 1.377402 1.208560 5 6 0 -2.807556 1.429912 1.110432 6 6 0 -3.408564 0.068554 0.892372 7 1 0 0.353096 0.620085 -0.078650 8 1 0 -0.937038 -1.376186 -0.907073 9 1 0 -3.147542 -1.876987 0.052367 10 1 0 -0.976346 1.044158 2.228606 11 1 0 -0.852731 2.392550 1.084457 12 1 0 -3.226229 1.906569 2.015792 13 1 0 -3.103528 2.078872 0.255750 14 1 0 -4.434664 -0.057738 1.222550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466788 0.000000 3 C 2.438694 1.343461 0.000000 4 C 2.860392 2.480254 1.504014 0.000000 5 C 2.480251 2.860390 2.525022 1.539063 0.000000 6 C 1.343450 2.438681 2.840433 2.525021 1.504014 7 H 3.447126 2.136104 1.085283 2.207504 3.472673 8 H 2.186500 1.086683 2.135165 3.488653 3.929803 9 H 1.086691 2.186518 3.381412 3.929825 3.488650 10 H 3.270486 3.001922 2.130659 1.113223 2.180011 11 H 3.873978 3.347098 2.161862 1.105510 2.179148 12 H 3.347079 3.873961 3.459776 2.179131 1.105516 13 H 3.001948 3.270527 2.941636 2.180021 1.113207 14 H 2.136094 3.447127 3.923904 3.472601 2.207522 6 7 8 9 10 6 C 0.000000 7 H 3.923921 0.000000 8 H 3.381378 2.517107 0.000000 9 H 2.135151 4.301977 2.461231 0.000000 10 H 2.941599 2.696421 3.961325 4.240659 0.000000 11 H 3.459788 2.438949 4.263411 4.955836 1.772715 12 H 2.161856 4.342039 4.955807 4.263394 2.418887 13 H 2.130660 3.766715 4.240668 3.961329 3.080210 14 H 1.085288 5.007516 4.301975 2.517078 3.766468 11 12 13 14 11 H 0.000000 12 H 2.595584 0.000000 13 H 2.418933 1.772708 0.000000 14 H 4.342030 2.438862 2.696614 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.263590 -0.725148 0.109584 2 6 0 1.263576 0.725173 -0.109593 3 6 0 0.114150 1.418932 -0.060523 4 6 0 -1.193397 0.734552 0.229313 5 6 0 -1.193376 -0.734580 -0.229343 6 6 0 0.114188 -1.418922 0.060497 7 1 0 0.073564 2.498147 -0.167701 8 1 0 2.227194 1.199586 -0.274673 9 1 0 2.227223 -1.199572 0.274599 10 1 0 -1.371580 0.781303 1.327188 11 1 0 -2.035408 1.275281 -0.240560 12 1 0 -2.035362 -1.275319 0.240581 13 1 0 -1.371595 -0.781370 -1.327195 14 1 0 0.073577 -2.498094 0.168153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0846254 5.0327411 2.6770324 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0608662075 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 0.000003 -0.000342 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314206357880E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0016 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 -0.001588533 0.002272110 -0.003542707 2 6 0.001587920 -0.001600947 0.003873766 3 6 -0.000392427 -0.001298369 0.001718409 4 6 0.000480139 -0.000228548 -0.000323407 5 6 -0.000482774 -0.000393680 0.000002143 6 6 0.000394458 0.000667779 -0.002005100 7 1 -0.000257564 0.000668613 -0.001182709 8 1 -0.000328960 0.000593648 -0.000798302 9 1 0.000334921 -0.000318143 0.000947141 10 1 0.000133317 0.000369497 -0.000444884 11 1 -0.000005686 0.000162901 -0.000307846 12 1 0.000004799 -0.000159787 0.000306830 13 1 -0.000133072 -0.000152044 0.000551750 14 1 0.000253462 -0.000583029 0.001204916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873766 RMS 0.001169375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424802 RMS 0.000463276 Search for a local minimum. Step number 7 out of a maximum of 81 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 5 6 7 DE= 1.11D-05 DEPred=-2.57D-04 R=-4.34D-02 Trust test=-4.34D-02 RLast= 2.27D-01 DXMaxT set to 9.87D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00475 0.00568 0.00570 0.00590 0.00608 Eigenvalues --- 0.01611 0.02868 0.03569 0.04271 0.05593 Eigenvalues --- 0.06054 0.09313 0.09338 0.09484 0.12001 Eigenvalues --- 0.14447 0.15965 0.15967 0.15992 0.20557 Eigenvalues --- 0.20706 0.21998 0.28964 0.29296 0.29539 Eigenvalues --- 0.30325 0.30837 0.31288 0.31383 0.31465 Eigenvalues --- 0.31467 0.31469 0.31474 0.31521 0.33272 Eigenvalues --- 0.76179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.42138028D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48756 0.51244 Iteration 1 RMS(Cart)= 0.01305038 RMS(Int)= 0.00015260 Iteration 2 RMS(Cart)= 0.00016748 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77183 -0.00034 0.00458 -0.00860 -0.00400 2.76783 R2 2.53875 -0.00067 0.00044 0.00213 0.00259 2.54135 R3 2.05355 -0.00003 -0.00062 0.00207 0.00145 2.05500 R4 2.53877 -0.00069 0.00043 0.00217 0.00262 2.54139 R5 2.05353 -0.00002 -0.00063 0.00211 0.00147 2.05500 R6 2.84218 -0.00060 0.00330 -0.00490 -0.00161 2.84057 R7 2.05089 0.00020 -0.00029 0.00181 0.00151 2.05240 R8 2.90841 0.00047 0.00195 -0.00084 0.00106 2.90947 R9 2.10369 -0.00048 0.00147 -0.00348 -0.00201 2.10167 R10 2.08911 0.00018 0.00000 0.00042 0.00041 2.08953 R11 2.84217 -0.00060 0.00327 -0.00485 -0.00160 2.84058 R12 2.08912 0.00018 -0.00001 0.00043 0.00042 2.08954 R13 2.10366 -0.00048 0.00145 -0.00344 -0.00198 2.10167 R14 2.05090 0.00019 -0.00029 0.00180 0.00151 2.05241 A1 2.10035 0.00019 0.00159 -0.00031 0.00135 2.10170 A2 2.04247 -0.00001 -0.00140 0.00191 0.00058 2.04305 A3 2.13977 -0.00014 -0.00002 -0.00139 -0.00134 2.13844 A4 2.10035 0.00019 0.00157 -0.00026 0.00138 2.10174 A5 2.04245 0.00000 -0.00139 0.00190 0.00058 2.04302 A6 2.13979 -0.00014 0.00000 -0.00143 -0.00137 2.13842 A7 2.11282 0.00007 -0.00115 0.00566 0.00445 2.11726 A8 2.14349 -0.00016 0.00188 -0.00584 -0.00396 2.13953 A9 2.02529 0.00012 0.00000 0.00071 0.00071 2.02600 A10 1.95726 0.00004 -0.00026 0.00553 0.00517 1.96244 A11 1.88609 -0.00041 -0.00221 0.00095 -0.00124 1.88485 A12 1.93658 0.00027 0.00313 -0.00537 -0.00221 1.93437 A13 1.91133 0.00026 0.00013 0.00054 0.00069 1.91202 A14 1.91797 -0.00016 -0.00046 -0.00139 -0.00181 1.91617 A15 1.85117 -0.00001 -0.00039 -0.00050 -0.00091 1.85026 A16 1.95726 0.00004 -0.00028 0.00556 0.00518 1.96245 A17 1.91794 -0.00016 -0.00047 -0.00135 -0.00177 1.91617 A18 1.91136 0.00026 0.00017 0.00044 0.00063 1.91199 A19 1.93657 0.00027 0.00312 -0.00534 -0.00218 1.93438 A20 1.88611 -0.00041 -0.00221 0.00094 -0.00125 1.88486 A21 1.85117 -0.00001 -0.00039 -0.00050 -0.00091 1.85026 A22 2.11283 0.00006 -0.00114 0.00560 0.00441 2.11724 A23 2.14348 -0.00015 0.00186 -0.00582 -0.00395 2.13953 A24 2.02532 0.00012 -0.00001 0.00070 0.00070 2.02601 D1 0.26329 -0.00125 -0.02646 -0.00332 -0.02979 0.23350 D2 -2.91441 0.00004 0.00420 0.00300 0.00724 -2.90717 D3 -2.91449 0.00004 0.00426 0.00296 0.00726 -2.90723 D4 0.19099 0.00133 0.03493 0.00928 0.04429 0.23529 D5 0.00860 0.00079 0.02036 -0.00713 0.01328 0.02188 D6 3.08784 0.00142 0.04152 0.00259 0.04408 3.13192 D7 -3.09472 -0.00058 -0.01215 -0.01385 -0.02590 -3.12062 D8 -0.01548 0.00005 0.00902 -0.00413 0.00490 -0.01058 D9 0.00861 0.00079 0.02043 -0.00769 0.01280 0.02141 D10 3.08731 0.00142 0.04194 0.00279 0.04469 3.13200 D11 -3.09480 -0.00058 -0.01202 -0.01445 -0.02636 -3.12116 D12 -0.01610 0.00006 0.00949 -0.00397 0.00553 -0.01057 D13 -0.49493 0.00026 -0.00932 0.02637 0.01710 -0.47783 D14 1.61340 0.00034 -0.01079 0.03112 0.02035 1.63375 D15 -2.64716 0.00023 -0.01084 0.02813 0.01733 -2.62983 D16 2.70549 -0.00033 -0.02946 0.01682 -0.01264 2.69285 D17 -1.46937 -0.00025 -0.03093 0.02157 -0.00939 -1.47876 D18 0.55326 -0.00035 -0.03098 0.01857 -0.01241 0.54085 D19 0.70448 -0.00074 0.00322 -0.03484 -0.03164 0.67284 D20 2.86709 -0.00047 0.00671 -0.03878 -0.03209 2.83500 D21 -1.38924 -0.00042 0.00606 -0.03990 -0.03384 -1.42308 D22 -1.38919 -0.00043 0.00608 -0.03996 -0.03388 -1.42308 D23 0.77342 -0.00016 0.00957 -0.04390 -0.03433 0.73909 D24 2.80028 -0.00011 0.00892 -0.04503 -0.03609 2.76419 D25 2.86713 -0.00047 0.00674 -0.03887 -0.03215 2.83499 D26 -1.25344 -0.00021 0.01023 -0.04281 -0.03260 -1.28603 D27 0.77342 -0.00016 0.00958 -0.04394 -0.03435 0.73907 D28 -0.49492 0.00025 -0.00924 0.02583 0.01663 -0.47828 D29 2.70500 -0.00032 -0.02907 0.01697 -0.01209 2.69291 D30 -2.64710 0.00023 -0.01074 0.02750 0.01680 -2.63030 D31 0.55281 -0.00035 -0.03056 0.01864 -0.01192 0.54089 D32 1.61345 0.00033 -0.01068 0.03047 0.01981 1.63327 D33 -1.46982 -0.00024 -0.03050 0.02162 -0.00891 -1.47873 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.041995 0.001800 NO RMS Displacement 0.013031 0.001200 NO Predicted change in Energy=-2.185021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727896 -0.895472 0.244225 2 6 0 -1.355421 -0.658983 -0.209266 3 6 0 -0.669369 0.412501 0.226475 4 6 0 -1.271957 1.380418 1.206028 5 6 0 -2.808072 1.429466 1.114420 6 6 0 -3.412319 0.073656 0.877394 7 1 0 0.352330 0.617076 -0.079891 8 1 0 -0.932264 -1.381594 -0.903057 9 1 0 -3.152412 -1.876713 0.045429 10 1 0 -0.969987 1.066381 2.229301 11 1 0 -0.855844 2.394836 1.063051 12 1 0 -3.223146 1.890393 2.029798 13 1 0 -3.109764 2.091843 0.273510 14 1 0 -4.433990 -0.060421 1.220610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464674 0.000000 3 C 2.438984 1.344848 0.000000 4 C 2.867839 2.483783 1.503163 0.000000 5 C 2.483748 2.867745 2.529173 1.539626 0.000000 6 C 1.344823 2.438939 2.839417 2.529185 1.503168 7 H 3.446831 2.135761 1.086084 2.207847 3.474838 8 H 2.185603 1.087462 2.136289 3.491753 3.935851 9 H 1.087459 2.185615 3.382126 3.935988 3.491723 10 H 3.298430 3.011985 2.128202 1.112157 2.180217 11 H 3.873136 3.345770 2.159695 1.105729 2.178480 12 H 3.345832 3.873129 3.458022 2.178488 1.105738 13 H 3.011766 3.298157 2.962757 2.180195 1.112156 14 H 2.135742 3.446797 3.922286 3.474864 2.207860 6 7 8 9 10 6 C 0.000000 7 H 3.922280 0.000000 8 H 3.382075 2.514451 0.000000 9 H 2.136272 4.303243 2.464512 0.000000 10 H 2.962792 2.698661 3.975635 4.265452 0.000000 11 H 3.458021 2.434426 4.258267 4.955392 1.771430 12 H 2.159712 4.342367 4.955368 4.258382 2.407389 13 H 2.128214 3.779673 4.265042 3.975334 3.074953 14 H 1.086087 5.005912 4.303201 2.514440 3.779742 11 12 13 14 11 H 0.000000 12 H 2.606373 0.000000 13 H 2.407350 1.771436 0.000000 14 H 4.342377 2.434462 2.698669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.267613 -0.724949 0.097518 2 6 0 1.266583 0.726676 -0.097558 3 6 0 0.114297 1.418758 -0.054238 4 6 0 -1.196721 0.736699 0.220578 5 6 0 -1.195634 -0.738346 -0.220659 6 6 0 0.116278 -1.418577 0.054455 7 1 0 0.073777 2.496132 -0.185396 8 1 0 2.227982 1.202449 -0.276235 9 1 0 2.229706 -1.199414 0.275915 10 1 0 -1.393484 0.798097 1.313468 11 1 0 -2.029688 1.273544 -0.269933 12 1 0 -2.027975 -1.276363 0.269651 13 1 0 -1.392061 -0.799989 -1.313595 14 1 0 0.077251 -2.496017 0.185548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0871538 5.0198252 2.6684292 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0092976004 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000883 0.000008 -0.000343 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311750698660E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0016 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 -0.001996115 0.001767925 0.000846322 2 6 0.002019412 0.001717256 0.000977227 3 6 -0.001461709 -0.001927519 -0.000874362 4 6 0.000364196 -0.000570470 -0.000120096 5 6 -0.000361836 -0.000425017 -0.000376936 6 6 0.001427043 -0.001778942 -0.001109973 7 1 -0.000114329 -0.000026555 0.000083414 8 1 -0.000014648 0.000263674 0.000306040 9 1 0.000019761 0.000396328 0.000050366 10 1 0.000135638 0.000223723 0.000107339 11 1 -0.000006889 0.000209372 -0.000282648 12 1 0.000009393 -0.000114602 0.000329492 13 1 -0.000138408 0.000213327 0.000122414 14 1 0.000118492 0.000051499 -0.000058599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019412 RMS 0.000852914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656938 RMS 0.000474795 Search for a local minimum. Step number 8 out of a maximum of 81 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 5 6 7 8 DE= -2.46D-04 DEPred=-2.19D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.6595D+00 4.4163D-01 Trust test= 1.12D+00 RLast= 1.47D-01 DXMaxT set to 9.87D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.00566 0.00566 0.00608 0.00625 Eigenvalues --- 0.01661 0.02724 0.03545 0.04212 0.05583 Eigenvalues --- 0.06031 0.09351 0.09385 0.09544 0.12045 Eigenvalues --- 0.15061 0.15992 0.16000 0.16074 0.20658 Eigenvalues --- 0.20796 0.21998 0.28994 0.29456 0.30075 Eigenvalues --- 0.30836 0.30973 0.31285 0.31383 0.31463 Eigenvalues --- 0.31467 0.31469 0.31473 0.31667 0.37473 Eigenvalues --- 0.80523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.48380034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33312 -0.19479 -0.13834 Iteration 1 RMS(Cart)= 0.02457508 RMS(Int)= 0.00029843 Iteration 2 RMS(Cart)= 0.00034967 RMS(Int)= 0.00008362 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76783 0.00061 -0.00257 0.00209 -0.00042 2.76741 R2 2.54135 -0.00262 0.00074 -0.00337 -0.00259 2.53876 R3 2.05500 -0.00037 0.00065 -0.00018 0.00047 2.05547 R4 2.54139 -0.00266 0.00076 -0.00350 -0.00271 2.53869 R5 2.05500 -0.00038 0.00066 -0.00018 0.00048 2.05549 R6 2.84057 -0.00040 -0.00143 -0.00067 -0.00212 2.83845 R7 2.05240 -0.00014 0.00058 0.00063 0.00121 2.05362 R8 2.90947 0.00017 -0.00017 0.00234 0.00209 2.91157 R9 2.10167 0.00007 -0.00107 -0.00035 -0.00141 2.10026 R10 2.08953 0.00023 0.00014 0.00131 0.00145 2.09098 R11 2.84058 -0.00041 -0.00141 -0.00066 -0.00210 2.83848 R12 2.08954 0.00022 0.00014 0.00130 0.00144 2.09098 R13 2.10167 0.00007 -0.00105 -0.00034 -0.00139 2.10028 R14 2.05241 -0.00014 0.00058 0.00062 0.00121 2.05361 A1 2.10170 0.00022 0.00002 0.00155 0.00141 2.10311 A2 2.04305 0.00001 0.00057 0.00063 0.00121 2.04425 A3 2.13844 -0.00023 -0.00044 -0.00218 -0.00262 2.13582 A4 2.10174 0.00022 0.00004 0.00149 0.00137 2.10311 A5 2.04302 0.00001 0.00057 0.00068 0.00125 2.04427 A6 2.13842 -0.00023 -0.00045 -0.00217 -0.00262 2.13580 A7 2.11726 0.00001 0.00179 0.00398 0.00557 2.12283 A8 2.13953 0.00003 -0.00183 -0.00265 -0.00441 2.13512 A9 2.02600 -0.00004 0.00024 -0.00146 -0.00116 2.02485 A10 1.96244 -0.00017 0.00179 0.00507 0.00654 1.96897 A11 1.88485 0.00000 0.00018 0.00099 0.00126 1.88611 A12 1.93437 0.00011 -0.00158 -0.00323 -0.00471 1.92967 A13 1.91202 0.00009 0.00019 0.00071 0.00093 1.91295 A14 1.91617 0.00001 -0.00048 -0.00270 -0.00304 1.91313 A15 1.85026 -0.00003 -0.00020 -0.00110 -0.00134 1.84892 A16 1.96245 -0.00018 0.00180 0.00512 0.00659 1.96904 A17 1.91617 0.00001 -0.00046 -0.00268 -0.00301 1.91316 A18 1.91199 0.00009 0.00016 0.00068 0.00088 1.91287 A19 1.93438 0.00011 -0.00157 -0.00321 -0.00468 1.92970 A20 1.88486 0.00000 0.00018 0.00092 0.00119 1.88605 A21 1.85026 -0.00003 -0.00020 -0.00110 -0.00134 1.84892 A22 2.11724 0.00000 0.00178 0.00407 0.00563 2.12287 A23 2.13953 0.00003 -0.00182 -0.00263 -0.00438 2.13515 A24 2.02601 -0.00003 0.00024 -0.00148 -0.00118 2.02483 D1 0.23350 -0.00022 -0.00278 -0.02529 -0.02810 0.20539 D2 -2.90717 -0.00008 0.00128 -0.03065 -0.02938 -2.93655 D3 -2.90723 -0.00008 0.00127 -0.02934 -0.02808 -2.93532 D4 0.23529 0.00006 0.00532 -0.03470 -0.02937 0.20592 D5 0.02188 0.00023 -0.00107 0.00888 0.00781 0.02969 D6 3.13192 0.00020 0.00347 0.00715 0.01065 -3.14061 D7 -3.12062 0.00008 -0.00535 0.01316 0.00779 -3.11283 D8 -0.01058 0.00005 -0.00080 0.01143 0.01063 0.00005 D9 0.02141 0.00024 -0.00125 0.01055 0.00931 0.03072 D10 3.13200 0.00020 0.00356 0.00563 0.00923 3.14123 D11 -3.12116 0.00009 -0.00554 0.01621 0.01066 -3.11050 D12 -0.01057 0.00005 -0.00072 0.01130 0.01058 0.00001 D13 -0.47783 0.00006 0.00821 0.01795 0.02623 -0.45160 D14 1.63375 0.00006 0.00969 0.02269 0.03239 1.66614 D15 -2.62983 0.00009 0.00870 0.02019 0.02896 -2.60087 D16 2.69285 0.00010 0.00374 0.02259 0.02636 2.71921 D17 -1.47876 0.00010 0.00522 0.02733 0.03253 -1.44623 D18 0.54085 0.00013 0.00423 0.02483 0.02910 0.56994 D19 0.67284 -0.00019 -0.01141 -0.03226 -0.04366 0.62918 D20 2.83500 -0.00017 -0.01250 -0.03475 -0.04727 2.78774 D21 -1.42308 -0.00015 -0.01291 -0.03722 -0.05010 -1.47317 D22 -1.42308 -0.00015 -0.01293 -0.03729 -0.05018 -1.47326 D23 0.73909 -0.00013 -0.01402 -0.03978 -0.05379 0.68530 D24 2.76419 -0.00010 -0.01443 -0.04225 -0.05662 2.70757 D25 2.83499 -0.00017 -0.01253 -0.03483 -0.04737 2.78762 D26 -1.28603 -0.00015 -0.01362 -0.03732 -0.05098 -1.33701 D27 0.73907 -0.00013 -0.01403 -0.03978 -0.05380 0.68527 D28 -0.47828 0.00006 0.00804 0.01956 0.02766 -0.45063 D29 2.69291 0.00009 0.00382 0.02121 0.02505 2.71796 D30 -2.63030 0.00010 0.00850 0.02172 0.03029 -2.60001 D31 0.54089 0.00013 0.00428 0.02337 0.02768 0.56857 D32 1.63327 0.00007 0.00948 0.02425 0.03374 1.66701 D33 -1.47873 0.00010 0.00527 0.02590 0.03114 -1.44759 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.079889 0.001800 NO RMS Displacement 0.024556 0.001200 NO Predicted change in Energy=-6.447890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732274 -0.892355 0.231715 2 6 0 -1.351137 -0.667260 -0.200037 3 6 0 -0.667978 0.405739 0.232085 4 6 0 -1.270718 1.387591 1.195829 5 6 0 -2.809412 1.425354 1.126116 6 6 0 -3.414109 0.074914 0.867605 7 1 0 0.357714 0.601606 -0.068857 8 1 0 -0.916817 -1.400919 -0.875493 9 1 0 -3.167300 -1.865442 0.015008 10 1 0 -0.950765 1.104241 2.221778 11 1 0 -0.865953 2.402409 1.020775 12 1 0 -3.213049 1.859540 2.060406 13 1 0 -3.128962 2.108078 0.309396 14 1 0 -4.439351 -0.060108 1.201698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464451 0.000000 3 C 2.438517 1.343415 0.000000 4 C 2.874685 2.485422 1.502043 0.000000 5 C 2.485494 2.874766 2.534688 1.540735 0.000000 6 C 1.343452 2.438551 2.838057 2.534754 1.502057 7 H 3.445329 2.132464 1.086727 2.206580 3.483849 8 H 2.186419 1.087717 2.133697 3.491619 3.946665 9 H 1.087708 2.186397 3.384080 3.946338 3.491702 10 H 3.334745 3.027161 2.127617 1.111408 2.181320 11 H 3.867976 3.338960 2.155903 1.106497 2.177789 12 H 3.338890 3.867950 3.454516 2.177815 1.106499 13 H 3.027539 3.335069 2.993389 2.181269 1.111421 14 H 2.132514 3.445368 3.921787 3.483690 2.206584 6 7 8 9 10 6 C 0.000000 7 H 3.921864 0.000000 8 H 3.384218 2.507030 0.000000 9 H 2.133733 4.303382 2.464436 0.000000 10 H 2.993554 2.685474 3.983725 4.312990 0.000000 11 H 3.454532 2.434656 4.250143 4.952002 1.770548 12 H 2.155943 4.343560 4.952047 4.249852 2.390491 13 H 2.127595 3.816994 4.314001 3.984595 3.067481 14 H 1.086725 5.006397 4.303572 2.507105 3.816609 11 12 13 14 11 H 0.000000 12 H 2.623814 0.000000 13 H 2.390377 1.770559 0.000000 14 H 4.343489 2.434388 2.685955 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.268443 -0.727977 0.088144 2 6 0 1.269687 0.725810 -0.088258 3 6 0 0.118821 1.417918 -0.052814 4 6 0 -1.198271 0.743555 0.205329 5 6 0 -1.199651 -0.741498 -0.205131 6 6 0 0.116410 -1.418193 0.052245 7 1 0 0.085180 2.496676 -0.179789 8 1 0 2.233107 1.205466 -0.245992 9 1 0 2.230880 -1.209068 0.247437 10 1 0 -1.423365 0.830788 1.290203 11 1 0 -2.015863 1.274383 -0.318215 12 1 0 -2.017922 -1.270938 0.318763 13 1 0 -1.425419 -0.828253 -1.289916 14 1 0 0.080769 -2.496743 0.180421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0873929 5.0148051 2.6585502 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9697651990 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001451 -0.000022 0.000780 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310878173121E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0016 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 -0.000987613 0.000512451 0.000339441 2 6 0.000974484 0.000506349 0.000232705 3 6 -0.000284931 -0.001066796 -0.000636690 4 6 -0.000243376 0.000185318 -0.000487788 5 6 0.000212162 -0.000273935 0.000356558 6 6 0.000370744 -0.001212643 -0.000381381 7 1 -0.000058517 0.000081836 0.000366951 8 1 -0.000306592 0.000285590 0.000094963 9 1 0.000282650 0.000261122 0.000126397 10 1 0.000113155 -0.000045067 0.000280629 11 1 -0.000077683 0.000180522 -0.000104621 12 1 0.000077014 0.000007443 0.000204318 13 1 -0.000111930 0.000211940 -0.000192038 14 1 0.000040435 0.000365870 -0.000199442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212643 RMS 0.000423252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947786 RMS 0.000208654 Search for a local minimum. Step number 9 out of a maximum of 81 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 5 6 7 8 9 DE= -8.73D-05 DEPred=-6.45D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.6595D+00 5.8278D-01 Trust test= 1.35D+00 RLast= 1.94D-01 DXMaxT set to 9.87D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00566 0.00568 0.00605 0.00728 Eigenvalues --- 0.01732 0.02690 0.03517 0.04164 0.05568 Eigenvalues --- 0.05996 0.09437 0.09445 0.09631 0.12098 Eigenvalues --- 0.15717 0.15992 0.16000 0.16205 0.20802 Eigenvalues --- 0.21029 0.21998 0.29032 0.29467 0.30629 Eigenvalues --- 0.30842 0.30991 0.31352 0.31383 0.31463 Eigenvalues --- 0.31467 0.31469 0.31473 0.32089 0.41604 Eigenvalues --- 0.77003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.41466800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38327 -0.09580 -0.09555 -0.19192 Iteration 1 RMS(Cart)= 0.02135558 RMS(Int)= 0.00026901 Iteration 2 RMS(Cart)= 0.00028764 RMS(Int)= 0.00013452 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76741 0.00035 -0.00302 0.00232 -0.00059 2.76682 R2 2.53876 -0.00095 -0.00041 -0.00183 -0.00217 2.53658 R3 2.05547 -0.00037 0.00083 -0.00131 -0.00048 2.05499 R4 2.53869 -0.00090 -0.00045 -0.00152 -0.00190 2.53678 R5 2.05549 -0.00037 0.00085 -0.00132 -0.00047 2.05502 R6 2.83845 0.00006 -0.00251 0.00147 -0.00109 2.83735 R7 2.05362 -0.00014 0.00101 -0.00031 0.00070 2.05432 R8 2.91157 -0.00025 0.00038 0.00030 0.00055 2.91212 R9 2.10026 0.00030 -0.00167 0.00138 -0.00029 2.09996 R10 2.09098 0.00015 0.00068 0.00082 0.00150 2.09247 R11 2.83848 0.00006 -0.00249 0.00132 -0.00121 2.83727 R12 2.09098 0.00015 0.00067 0.00079 0.00147 2.09245 R13 2.10028 0.00030 -0.00165 0.00138 -0.00027 2.10001 R14 2.05361 -0.00014 0.00100 -0.00032 0.00069 2.05430 A1 2.10311 0.00010 0.00033 0.00071 0.00089 2.10401 A2 2.04425 -0.00017 0.00115 -0.00125 -0.00007 2.04418 A3 2.13582 0.00006 -0.00138 0.00054 -0.00082 2.13500 A4 2.10311 0.00009 0.00034 0.00082 0.00099 2.10410 A5 2.04427 -0.00017 0.00117 -0.00133 -0.00014 2.04413 A6 2.13580 0.00007 -0.00140 0.00051 -0.00087 2.13493 A7 2.12283 -0.00008 0.00384 0.00101 0.00455 2.12738 A8 2.13512 0.00032 -0.00353 0.00183 -0.00157 2.13355 A9 2.02485 -0.00024 -0.00024 -0.00275 -0.00286 2.02199 A10 1.96897 0.00002 0.00409 0.00316 0.00668 1.97566 A11 1.88611 -0.00004 0.00096 -0.00140 -0.00029 1.88582 A12 1.92967 0.00008 -0.00361 0.00076 -0.00268 1.92699 A13 1.91295 -0.00004 0.00050 -0.00107 -0.00049 1.91246 A14 1.91313 -0.00005 -0.00151 -0.00146 -0.00274 1.91039 A15 1.84892 0.00003 -0.00063 -0.00022 -0.00093 1.84800 A16 1.96904 0.00002 0.00412 0.00298 0.00654 1.97558 A17 1.91316 -0.00005 -0.00149 -0.00139 -0.00266 1.91050 A18 1.91287 -0.00004 0.00045 -0.00103 -0.00050 1.91236 A19 1.92970 0.00007 -0.00359 0.00069 -0.00273 1.92697 A20 1.88605 -0.00003 0.00093 -0.00125 -0.00017 1.88588 A21 1.84892 0.00003 -0.00063 -0.00020 -0.00090 1.84802 A22 2.12287 -0.00007 0.00385 0.00069 0.00426 2.12713 A23 2.13515 0.00031 -0.00351 0.00181 -0.00159 2.13356 A24 2.02483 -0.00025 -0.00025 -0.00272 -0.00285 2.02198 D1 0.20539 -0.00007 -0.00942 -0.00065 -0.01013 0.19526 D2 -2.93655 0.00002 -0.01076 0.00856 -0.00223 -2.93878 D3 -2.93532 -0.00001 -0.01027 0.00023 -0.01007 -2.94539 D4 0.20592 0.00008 -0.01160 0.00944 -0.00217 0.20375 D5 0.02969 0.00004 -0.00081 -0.00143 -0.00224 0.02745 D6 -3.14061 -0.00004 0.00120 -0.01063 -0.00938 3.13319 D7 -3.11283 -0.00003 0.00009 -0.00236 -0.00230 -3.11513 D8 0.00005 -0.00010 0.00211 -0.01156 -0.00944 -0.00939 D9 0.03072 0.00001 -0.00041 -0.00739 -0.00780 0.02291 D10 3.14123 -0.00001 0.00068 -0.00353 -0.00280 3.13843 D11 -3.11050 -0.00009 0.00101 -0.01709 -0.01613 -3.12663 D12 0.00001 -0.00011 0.00209 -0.01323 -0.01113 -0.01112 D13 -0.45160 0.00011 0.01846 0.01610 0.03465 -0.41695 D14 1.66614 0.00005 0.02231 0.01580 0.03812 1.70426 D15 -2.60087 0.00011 0.02014 0.01514 0.03540 -2.56546 D16 2.71921 0.00012 0.01750 0.01240 0.02994 2.74915 D17 -1.44623 0.00005 0.02135 0.01210 0.03341 -1.41282 D18 0.56994 0.00011 0.01919 0.01144 0.03070 0.60064 D19 0.62918 -0.00013 -0.02703 -0.01657 -0.04359 0.58559 D20 2.78774 -0.00006 -0.02985 -0.01460 -0.04449 2.74325 D21 -1.47317 -0.00007 -0.03120 -0.01622 -0.04737 -1.52054 D22 -1.47326 -0.00007 -0.03125 -0.01613 -0.04732 -1.52058 D23 0.68530 0.00000 -0.03407 -0.01416 -0.04821 0.63708 D24 2.70757 -0.00001 -0.03542 -0.01578 -0.05109 2.65648 D25 2.78762 -0.00006 -0.02992 -0.01442 -0.04437 2.74325 D26 -1.33701 0.00001 -0.03274 -0.01246 -0.04527 -1.38228 D27 0.68527 0.00000 -0.03408 -0.01408 -0.04815 0.63712 D28 -0.45063 0.00008 0.01884 0.01039 0.02932 -0.42130 D29 2.71796 0.00015 0.01701 0.01897 0.03602 2.75398 D30 -2.60001 0.00008 0.02046 0.00954 0.03012 -2.56989 D31 0.56857 0.00014 0.01863 0.01812 0.03682 0.60539 D32 1.66701 0.00002 0.02263 0.01012 0.03277 1.69978 D33 -1.44759 0.00008 0.02080 0.01871 0.03947 -1.40812 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.076105 0.001800 NO RMS Displacement 0.021339 0.001200 NO Predicted change in Energy=-3.519538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734398 -0.891926 0.225127 2 6 0 -1.348351 -0.673870 -0.193241 3 6 0 -0.664952 0.397000 0.240652 4 6 0 -1.269825 1.394243 1.186181 5 6 0 -2.809855 1.420380 1.137317 6 6 0 -3.415566 0.074827 0.860085 7 1 0 0.365682 0.584146 -0.050132 8 1 0 -0.912676 -1.407716 -0.867216 9 1 0 -3.173906 -1.860608 -0.000809 10 1 0 -0.934191 1.140933 2.214805 11 1 0 -0.877002 2.408872 0.980502 12 1 0 -3.202205 1.832072 2.087384 13 1 0 -3.145212 2.119612 0.341359 14 1 0 -4.447653 -0.054579 1.176013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464140 0.000000 3 C 2.438069 1.342409 0.000000 4 C 2.880133 2.487180 1.501463 0.000000 5 C 2.486874 2.879628 2.540064 1.541026 0.000000 6 C 1.342302 2.437913 2.837847 2.539961 1.501418 7 H 3.444569 2.130961 1.087099 2.204453 3.491899 8 H 2.185846 1.087467 2.132074 3.492130 3.951654 9 H 1.087455 2.185870 3.383777 3.953293 3.491811 10 H 3.366315 3.043637 2.126783 1.111253 2.181098 11 H 3.862095 3.332138 2.154060 1.107288 2.176609 12 H 3.332718 3.862353 3.450725 2.176683 1.107274 13 H 3.041651 3.364231 3.021461 2.181046 1.111278 14 H 2.130863 3.444423 3.922710 3.492532 2.204401 6 7 8 9 10 6 C 0.000000 7 H 3.922466 0.000000 8 H 3.383188 2.503865 0.000000 9 H 2.132005 4.302086 2.463521 0.000000 10 H 3.021435 2.670135 3.999366 4.351381 0.000000 11 H 3.450590 2.436410 4.240481 4.946433 1.770435 12 H 2.153995 4.342362 4.946497 4.242315 2.374405 13 H 2.126809 3.851921 4.345908 3.995004 3.058795 14 H 1.087088 5.007954 4.301375 2.503814 3.853928 11 12 13 14 11 H 0.000000 12 H 2.639024 0.000000 13 H 2.374226 1.770460 0.000000 14 H 4.342391 2.437456 2.668353 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.273987 -0.721381 0.083630 2 6 0 1.267107 0.733231 -0.082992 3 6 0 0.113462 1.418737 -0.047727 4 6 0 -1.205013 0.740937 0.190186 5 6 0 -1.197478 -0.752164 -0.191066 6 6 0 0.126711 -1.417384 0.050314 7 1 0 0.076783 2.498829 -0.165381 8 1 0 2.227290 1.218628 -0.241185 9 1 0 2.239506 -1.198627 0.233857 10 1 0 -1.458425 0.849048 1.266744 11 1 0 -2.011207 1.259159 -0.364416 12 1 0 -2.000148 -1.278074 0.361379 13 1 0 -1.447032 -0.862541 -1.268322 14 1 0 0.100577 -2.498274 0.163247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0867851 5.0106945 2.6504736 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9370314921 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001266 0.000095 -0.002790 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310558620726E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0016 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 -0.000339779 -0.000257722 -0.000070699 2 6 0.000347343 0.000052380 -0.000304665 3 6 0.000248648 0.000002747 -0.000689991 4 6 -0.000209498 0.000176991 -0.000058994 5 6 0.000326008 -0.000027930 0.000471806 6 6 -0.000539962 -0.000256442 -0.000150707 7 1 -0.000045478 0.000123309 0.000322205 8 1 -0.000123948 -0.000138013 0.000313308 9 1 0.000227230 0.000055913 -0.000006891 10 1 0.000105432 -0.000096376 0.000352144 11 1 -0.000045623 -0.000039682 -0.000056238 12 1 0.000066178 -0.000041344 0.000012973 13 1 -0.000126792 0.000193459 -0.000276089 14 1 0.000110241 0.000252710 0.000141839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689991 RMS 0.000240100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390559 RMS 0.000144252 Search for a local minimum. Step number 10 out of a maximum of 81 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 6 7 8 9 10 DE= -3.20D-05 DEPred=-3.52D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.6595D+00 5.5804D-01 Trust test= 9.08D-01 RLast= 1.86D-01 DXMaxT set to 9.87D-01 ITU= 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00566 0.00590 0.00662 0.01002 Eigenvalues --- 0.01719 0.02705 0.03487 0.04131 0.05559 Eigenvalues --- 0.05968 0.09503 0.09512 0.09665 0.12158 Eigenvalues --- 0.15694 0.15992 0.16000 0.16116 0.20950 Eigenvalues --- 0.21228 0.21998 0.29074 0.29439 0.30722 Eigenvalues --- 0.30844 0.31007 0.31383 0.31460 0.31466 Eigenvalues --- 0.31469 0.31473 0.31527 0.32063 0.39950 Eigenvalues --- 0.80057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.21007532D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72901 0.62696 -0.29564 0.00065 -0.06098 Iteration 1 RMS(Cart)= 0.00884157 RMS(Int)= 0.00009304 Iteration 2 RMS(Cart)= 0.00006130 RMS(Int)= 0.00007712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76682 0.00039 -0.00078 0.00076 0.00005 2.76687 R2 2.53658 0.00031 -0.00023 -0.00001 -0.00021 2.53637 R3 2.05499 -0.00014 0.00046 -0.00083 -0.00038 2.05462 R4 2.53678 0.00017 -0.00034 -0.00032 -0.00062 2.53617 R5 2.05502 -0.00015 0.00046 -0.00086 -0.00039 2.05462 R6 2.83735 0.00021 -0.00095 0.00062 -0.00034 2.83701 R7 2.05432 -0.00011 0.00037 -0.00035 0.00001 2.05433 R8 2.91212 -0.00011 0.00043 -0.00049 -0.00014 2.91198 R9 2.09996 0.00038 -0.00072 0.00119 0.00047 2.10043 R10 2.09247 -0.00004 0.00014 0.00018 0.00032 2.09279 R11 2.83727 0.00023 -0.00091 0.00079 -0.00014 2.83713 R12 2.09245 -0.00003 0.00014 0.00020 0.00034 2.09279 R13 2.10001 0.00036 -0.00071 0.00115 0.00043 2.10045 R14 2.05430 -0.00009 0.00037 -0.00033 0.00004 2.05434 A1 2.10401 0.00001 0.00015 0.00060 0.00065 2.10465 A2 2.04418 -0.00019 0.00065 -0.00160 -0.00093 2.04325 A3 2.13500 0.00018 -0.00079 0.00100 0.00023 2.13523 A4 2.10410 0.00003 0.00012 0.00042 0.00045 2.10455 A5 2.04413 -0.00020 0.00068 -0.00150 -0.00079 2.04334 A6 2.13493 0.00017 -0.00078 0.00112 0.00036 2.13529 A7 2.12738 -0.00012 0.00116 -0.00009 0.00089 2.12827 A8 2.13355 0.00035 -0.00161 0.00209 0.00054 2.13409 A9 2.02199 -0.00023 0.00041 -0.00225 -0.00179 2.02019 A10 1.97566 0.00013 0.00086 0.00176 0.00230 1.97796 A11 1.88582 -0.00002 0.00072 -0.00103 -0.00022 1.88560 A12 1.92699 -0.00007 -0.00146 0.00033 -0.00103 1.92596 A13 1.91246 -0.00006 0.00049 -0.00074 -0.00022 1.91224 A14 1.91039 -0.00004 -0.00039 -0.00063 -0.00090 1.90949 A15 1.84800 0.00004 -0.00023 0.00020 -0.00008 1.84792 A16 1.97558 0.00012 0.00092 0.00196 0.00256 1.97814 A17 1.91050 -0.00006 -0.00040 -0.00086 -0.00113 1.90937 A18 1.91236 -0.00002 0.00047 -0.00058 -0.00008 1.91229 A19 1.92697 -0.00003 -0.00143 0.00038 -0.00095 1.92602 A20 1.88588 -0.00005 0.00066 -0.00120 -0.00045 1.88543 A21 1.84802 0.00004 -0.00024 0.00017 -0.00011 1.84791 A22 2.12713 -0.00014 0.00125 0.00041 0.00147 2.12860 A23 2.13356 0.00037 -0.00159 0.00208 0.00056 2.13412 A24 2.02198 -0.00022 0.00040 -0.00225 -0.00178 2.02021 D1 0.19526 -0.00007 -0.00591 -0.00157 -0.00751 0.18775 D2 -2.93878 -0.00018 -0.00992 -0.00762 -0.01756 -2.95634 D3 -2.94539 0.00002 -0.00734 0.00943 0.00208 -2.94331 D4 0.20375 -0.00009 -0.01135 0.00338 -0.00797 0.19578 D5 0.02745 -0.00003 0.00177 -0.00610 -0.00433 0.02312 D6 3.13319 0.00007 0.00405 0.00212 0.00621 3.13941 D7 -3.11513 -0.00013 0.00328 -0.01768 -0.01443 -3.12956 D8 -0.00939 -0.00002 0.00557 -0.00947 -0.00389 -0.01328 D9 0.02291 0.00007 0.00377 0.00269 0.00646 0.02938 D10 3.13843 -0.00008 0.00175 -0.00921 -0.00744 3.13099 D11 -3.12663 0.00019 0.00800 0.00906 0.01705 -3.10958 D12 -0.01112 0.00004 0.00599 -0.00285 0.00315 -0.00797 D13 -0.41695 -0.00004 0.00209 0.00309 0.00523 -0.41172 D14 1.70426 -0.00004 0.00371 0.00256 0.00629 1.71055 D15 -2.56546 -0.00003 0.00305 0.00240 0.00552 -2.55995 D16 2.74915 0.00009 0.00401 0.01422 0.01825 2.76740 D17 -1.41282 0.00009 0.00564 0.01369 0.01931 -1.39351 D18 0.60064 0.00010 0.00498 0.01353 0.01854 0.61918 D19 0.58559 0.00002 -0.00602 -0.00941 -0.01542 0.57017 D20 2.74325 0.00002 -0.00751 -0.00816 -0.01568 2.72757 D21 -1.52054 0.00003 -0.00776 -0.00877 -0.01649 -1.53703 D22 -1.52058 0.00000 -0.00781 -0.00874 -0.01652 -1.53710 D23 0.63708 0.00000 -0.00929 -0.00750 -0.01678 0.62030 D24 2.65648 0.00000 -0.00955 -0.00811 -0.01760 2.63888 D25 2.74325 0.00000 -0.00758 -0.00821 -0.01580 2.72745 D26 -1.38228 0.00000 -0.00906 -0.00696 -0.01606 -1.39834 D27 0.63712 0.00000 -0.00932 -0.00757 -0.01688 0.62024 D28 -0.42130 0.00007 0.00400 0.01150 0.01556 -0.40575 D29 2.75398 -0.00004 0.00189 0.00370 0.00562 2.75960 D30 -2.56989 0.00009 0.00491 0.01092 0.01590 -2.55399 D31 0.60539 -0.00002 0.00280 0.00312 0.00596 0.61136 D32 1.69978 0.00008 0.00560 0.01119 0.01679 1.71657 D33 -1.40812 -0.00002 0.00348 0.00339 0.00686 -1.40126 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.027289 0.001800 NO RMS Displacement 0.008837 0.001200 NO Predicted change in Energy=-1.424772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736418 -0.889566 0.218309 2 6 0 -1.348062 -0.674593 -0.194041 3 6 0 -0.665770 0.397478 0.237612 4 6 0 -1.270166 1.396420 1.181364 5 6 0 -2.810430 1.419383 1.141376 6 6 0 -3.417994 0.077179 0.852606 7 1 0 0.368611 0.578968 -0.043315 8 1 0 -0.907242 -1.417476 -0.854294 9 1 0 -3.173909 -1.859850 -0.003674 10 1 0 -0.928194 1.149087 2.209623 11 1 0 -0.881394 2.411348 0.968677 12 1 0 -3.197324 1.819359 2.098866 13 1 0 -3.151877 2.127716 0.355800 14 1 0 -4.449944 -0.052067 1.169118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464164 0.000000 3 C 2.438122 1.342081 0.000000 4 C 2.881510 2.487348 1.501282 0.000000 5 C 2.487725 2.882115 2.541780 1.540954 0.000000 6 C 1.342191 2.438288 2.838230 2.541976 1.501344 7 H 3.444741 2.130986 1.087107 2.203102 3.495152 8 H 2.185189 1.087259 2.131812 3.491937 3.956335 9 H 1.087256 2.185129 3.382974 3.953713 3.492367 10 H 3.375072 3.046260 2.126644 1.111501 2.181060 11 H 3.860078 3.330574 2.153282 1.107457 2.176006 12 H 3.329746 3.859661 3.448881 2.175919 1.107455 13 H 3.048852 3.377722 3.031241 2.181097 1.111509 14 H 2.131107 3.444911 3.922980 3.494174 2.203166 6 7 8 9 10 6 C 0.000000 7 H 3.923372 0.000000 8 H 3.383989 2.504251 0.000000 9 H 2.131872 4.301029 2.461103 0.000000 10 H 3.031433 2.661291 3.996908 4.358397 0.000000 11 H 3.449081 2.438084 4.240729 4.944110 1.770718 12 H 2.153381 4.340899 4.943959 4.237665 2.368645 13 H 2.126578 3.866749 4.367046 4.003797 3.056001 14 H 1.087108 5.008660 4.302241 2.504354 3.863696 11 12 13 14 11 H 0.000000 12 H 2.644109 0.000000 13 H 2.368788 1.770714 0.000000 14 H 4.340869 2.436334 2.664191 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.266362 -0.735907 0.080002 2 6 0 1.275935 0.719293 -0.081483 3 6 0 0.130074 1.417301 -0.050321 4 6 0 -1.196745 0.755742 0.185768 5 6 0 -1.207269 -0.740054 -0.184396 6 6 0 0.111614 -1.419217 0.046510 7 1 0 0.106096 2.498841 -0.157553 8 1 0 2.243247 1.195157 -0.222879 9 1 0 2.225955 -1.222758 0.235834 10 1 0 -1.454418 0.875044 1.260387 11 1 0 -1.993841 1.279659 -0.376913 12 1 0 -2.009101 -1.253352 0.381331 13 1 0 -1.470562 -0.855984 -1.258029 14 1 0 0.072805 -2.499545 0.161351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0860334 5.0091633 2.6473332 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9229230845 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000462 -0.000188 0.005650 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310554679608E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0016 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 -0.000104872 -0.000302130 0.000321088 2 6 0.000191595 -0.000355616 -0.000076524 3 6 0.000664076 -0.000217691 0.000199981 4 6 -0.000325534 0.000451545 -0.000277002 5 6 0.000136911 0.000186731 0.000040358 6 6 -0.000270643 -0.000368465 0.000525750 7 1 -0.000103069 0.000243166 -0.000032119 8 1 -0.000178948 0.000061291 -0.000164997 9 1 -0.000014773 0.000115507 -0.000389824 10 1 0.000099409 -0.000113017 0.000202101 11 1 -0.000032890 -0.000033223 0.000000031 12 1 0.000000103 -0.000061541 -0.000041948 13 1 -0.000063438 0.000160705 -0.000197340 14 1 0.000002073 0.000232738 -0.000109553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664076 RMS 0.000235815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458020 RMS 0.000138676 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.94D-07 DEPred=-1.42D-05 R= 2.77D-02 Trust test= 2.77D-02 RLast= 7.48D-02 DXMaxT set to 4.93D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00567 0.00591 0.00830 0.01611 Eigenvalues --- 0.02325 0.02679 0.03476 0.04060 0.05557 Eigenvalues --- 0.05956 0.09498 0.09524 0.09670 0.12231 Eigenvalues --- 0.15047 0.15991 0.15999 0.16043 0.20997 Eigenvalues --- 0.21183 0.21999 0.29137 0.29402 0.30656 Eigenvalues --- 0.30877 0.30985 0.31385 0.31454 0.31466 Eigenvalues --- 0.31470 0.31472 0.31496 0.31677 0.39005 Eigenvalues --- 0.81987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.91787496D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44169 0.60461 0.09332 -0.17485 0.03522 Iteration 1 RMS(Cart)= 0.00281997 RMS(Int)= 0.00002961 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00002670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76687 0.00035 0.00003 0.00034 0.00039 2.76726 R2 2.53637 0.00031 -0.00044 0.00053 0.00010 2.53648 R3 2.05462 -0.00002 0.00020 -0.00039 -0.00019 2.05443 R4 2.53617 0.00046 -0.00021 0.00044 0.00023 2.53640 R5 2.05462 -0.00001 0.00021 -0.00041 -0.00019 2.05443 R6 2.83701 0.00027 -0.00010 0.00041 0.00030 2.83731 R7 2.05433 -0.00005 0.00014 -0.00033 -0.00019 2.05415 R8 2.91198 -0.00002 0.00036 -0.00055 -0.00021 2.91177 R9 2.10043 0.00024 -0.00040 0.00094 0.00053 2.10097 R10 2.09279 -0.00004 0.00008 -0.00018 -0.00010 2.09269 R11 2.83713 0.00024 -0.00021 0.00042 0.00020 2.83733 R12 2.09279 -0.00006 0.00006 -0.00017 -0.00011 2.09268 R13 2.10045 0.00026 -0.00038 0.00092 0.00054 2.10098 R14 2.05434 -0.00006 0.00013 -0.00031 -0.00019 2.05415 A1 2.10465 0.00002 -0.00017 0.00040 0.00021 2.10486 A2 2.04325 -0.00013 0.00066 -0.00137 -0.00068 2.04257 A3 2.13523 0.00012 -0.00049 0.00099 0.00053 2.13576 A4 2.10455 -0.00001 -0.00006 0.00039 0.00030 2.10484 A5 2.04334 -0.00012 0.00059 -0.00137 -0.00075 2.04259 A6 2.13529 0.00013 -0.00056 0.00099 0.00045 2.13575 A7 2.12827 -0.00012 0.00034 -0.00031 -0.00003 2.12824 A8 2.13409 0.00025 -0.00085 0.00179 0.00099 2.13507 A9 2.02019 -0.00012 0.00068 -0.00152 -0.00079 2.01940 A10 1.97796 0.00010 -0.00025 0.00087 0.00052 1.97848 A11 1.88560 -0.00007 0.00033 -0.00073 -0.00038 1.88522 A12 1.92596 -0.00003 -0.00013 -0.00004 -0.00014 1.92582 A13 1.91224 0.00000 0.00020 -0.00018 0.00003 1.91228 A14 1.90949 -0.00005 0.00001 -0.00026 -0.00021 1.90928 A15 1.84792 0.00003 -0.00016 0.00032 0.00015 1.84807 A16 1.97814 0.00011 -0.00039 0.00086 0.00037 1.97850 A17 1.90937 0.00001 0.00015 -0.00026 -0.00007 1.90930 A18 1.91229 -0.00006 0.00012 -0.00019 -0.00005 1.91223 A19 1.92602 -0.00009 -0.00017 -0.00004 -0.00018 1.92584 A20 1.88543 0.00000 0.00045 -0.00072 -0.00024 1.88519 A21 1.84791 0.00003 -0.00014 0.00031 0.00016 1.84807 A22 2.12860 -0.00009 0.00001 -0.00029 -0.00034 2.12826 A23 2.13412 0.00023 -0.00086 0.00179 0.00097 2.13509 A24 2.02021 -0.00014 0.00067 -0.00151 -0.00081 2.01940 D1 0.18775 -0.00003 0.00085 -0.00403 -0.00320 0.18455 D2 -2.95634 0.00014 0.00534 -0.00246 0.00287 -2.95347 D3 -2.94331 -0.00024 -0.00580 -0.00603 -0.01184 -2.95515 D4 0.19578 -0.00007 -0.00131 -0.00446 -0.00577 0.19001 D5 0.02312 0.00007 0.00294 0.00169 0.00462 0.02775 D6 3.13941 -0.00012 -0.00397 0.00082 -0.00314 3.13626 D7 -3.12956 0.00029 0.00995 0.00378 0.01373 -3.11584 D8 -0.01328 0.00010 0.00305 0.00291 0.00596 -0.00732 D9 0.02938 -0.00008 -0.00312 0.00224 -0.00088 0.02850 D10 3.13099 0.00012 0.00374 0.00110 0.00486 3.13585 D11 -3.10958 -0.00026 -0.00785 0.00059 -0.00728 -3.11686 D12 -0.00797 -0.00006 -0.00099 -0.00055 -0.00153 -0.00951 D13 -0.41172 0.00009 0.00174 0.00134 0.00310 -0.40862 D14 1.71055 0.00012 0.00206 0.00115 0.00321 1.71376 D15 -2.55995 0.00010 0.00199 0.00109 0.00310 -2.55685 D16 2.76740 -0.00010 -0.00468 0.00234 -0.00232 2.76508 D17 -1.39351 -0.00008 -0.00436 0.00215 -0.00221 -1.39573 D18 0.61918 -0.00010 -0.00443 0.00209 -0.00232 0.61686 D19 0.57017 0.00003 0.00161 -0.00313 -0.00152 0.56865 D20 2.72757 0.00000 0.00123 -0.00277 -0.00155 2.72602 D21 -1.53703 0.00000 0.00121 -0.00265 -0.00143 -1.53846 D22 -1.53710 0.00004 0.00122 -0.00264 -0.00141 -1.53851 D23 0.62030 0.00001 0.00084 -0.00228 -0.00144 0.61886 D24 2.63888 0.00001 0.00082 -0.00216 -0.00131 2.63757 D25 2.72745 0.00003 0.00128 -0.00277 -0.00149 2.72596 D26 -1.39834 0.00000 0.00090 -0.00240 -0.00151 -1.39986 D27 0.62024 0.00000 0.00089 -0.00228 -0.00139 0.61885 D28 -0.40575 -0.00007 -0.00405 0.00188 -0.00216 -0.40790 D29 2.75960 0.00011 0.00245 0.00265 0.00510 2.76471 D30 -2.55399 -0.00009 -0.00384 0.00163 -0.00220 -2.55619 D31 0.61136 0.00009 0.00266 0.00239 0.00506 0.61642 D32 1.71657 -0.00007 -0.00385 0.00169 -0.00216 1.71442 D33 -1.40126 0.00010 0.00266 0.00245 0.00510 -1.39616 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.015290 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-9.141703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736086 -0.890648 0.220020 2 6 0 -1.347017 -0.676426 -0.191051 3 6 0 -0.664593 0.395961 0.239993 4 6 0 -1.269934 1.397019 1.181145 5 6 0 -2.810134 1.418553 1.142206 6 6 0 -3.417250 0.075535 0.855730 7 1 0 0.368675 0.579825 -0.043098 8 1 0 -0.908208 -1.417454 -0.854554 9 1 0 -3.176476 -1.857211 -0.011766 10 1 0 -0.926891 1.152793 2.210094 11 1 0 -0.882416 2.411691 0.965253 12 1 0 -3.196625 1.819471 2.099398 13 1 0 -3.152791 2.125613 0.355608 14 1 0 -4.450364 -0.051335 1.169047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464371 0.000000 3 C 2.438616 1.342206 0.000000 4 C 2.882149 2.487577 1.501440 0.000000 5 C 2.487634 2.882226 2.542249 1.540843 0.000000 6 C 1.342245 2.438659 2.838825 2.542279 1.501452 7 H 3.445441 2.131586 1.087009 2.202639 3.494744 8 H 2.184805 1.087158 2.132101 3.492302 3.955668 9 H 1.087158 2.184792 3.383744 3.955749 3.492347 10 H 3.377756 3.047630 2.126710 1.111783 2.181197 11 H 3.859651 3.330069 2.153280 1.107402 2.175714 12 H 3.330001 3.859626 3.448907 2.175728 1.107396 13 H 3.047927 3.378029 3.032523 2.181172 1.111793 14 H 2.131630 3.445485 3.923682 3.494712 2.202645 6 7 8 9 10 6 C 0.000000 7 H 3.923701 0.000000 8 H 3.383693 2.505596 0.000000 9 H 2.132142 4.302118 2.459415 0.000000 10 H 3.032602 2.661514 3.999823 4.365480 0.000000 11 H 3.448913 2.436746 4.239659 4.943764 1.770998 12 H 2.153300 4.340320 4.943720 4.239742 2.368208 13 H 2.126706 3.866413 4.365314 3.999802 3.056163 14 H 1.087009 5.009071 4.302105 2.505653 3.866338 11 12 13 14 11 H 0.000000 12 H 2.644347 0.000000 13 H 2.368145 1.771002 0.000000 14 H 4.340309 2.436664 2.661669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271159 -0.728038 0.080134 2 6 0 1.271464 0.727570 -0.079827 3 6 0 0.121188 1.418531 -0.048922 4 6 0 -1.201967 0.748305 0.184276 5 6 0 -1.202308 -0.747821 -0.184239 6 6 0 0.120623 -1.418616 0.048664 7 1 0 0.089174 2.499439 -0.159384 8 1 0 2.235534 1.208410 -0.225682 9 1 0 2.235147 -1.209387 0.224850 10 1 0 -1.463072 0.867237 1.258400 11 1 0 -2.000879 1.266447 -0.381060 12 1 0 -2.001337 -1.265651 0.381208 13 1 0 -1.463648 -0.866599 -1.258333 14 1 0 0.088125 -2.499473 0.159484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0849671 5.0087867 2.6465372 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9166951867 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000061 0.000104 -0.003190 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310469098530E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0016 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 -0.000128893 -0.000074581 -0.000004951 2 6 0.000061896 -0.000015368 -0.000167221 3 6 0.000316546 -0.000087035 -0.000035869 4 6 -0.000183454 0.000239335 -0.000056031 5 6 0.000178507 0.000086217 0.000211265 6 6 -0.000250531 -0.000146721 0.000025047 7 1 -0.000029173 0.000077648 0.000040671 8 1 -0.000030872 -0.000061750 0.000003064 9 1 0.000046876 -0.000051115 0.000002461 10 1 0.000041023 -0.000060128 0.000097905 11 1 0.000003969 -0.000024687 0.000000451 12 1 -0.000003592 -0.000014672 -0.000019148 13 1 -0.000042572 0.000043829 -0.000101976 14 1 0.000020269 0.000089029 0.000004332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316546 RMS 0.000107231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217159 RMS 0.000063635 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -8.56D-06 DEPred=-9.14D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 8.2975D-01 7.8790D-02 Trust test= 9.36D-01 RLast= 2.63D-02 DXMaxT set to 4.93D-01 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00572 0.00599 0.00967 0.01577 Eigenvalues --- 0.02518 0.02725 0.03475 0.04103 0.05556 Eigenvalues --- 0.05940 0.09488 0.09528 0.09721 0.12241 Eigenvalues --- 0.13308 0.15991 0.16000 0.16028 0.20778 Eigenvalues --- 0.21000 0.22000 0.29108 0.29251 0.29961 Eigenvalues --- 0.30853 0.31029 0.31185 0.31385 0.31467 Eigenvalues --- 0.31469 0.31472 0.31480 0.31765 0.37738 Eigenvalues --- 0.80390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.32297018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17632 -0.03268 -0.10084 -0.12707 0.08427 Iteration 1 RMS(Cart)= 0.00072899 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76726 0.00022 0.00009 0.00061 0.00069 2.76795 R2 2.53648 0.00016 0.00011 -0.00019 -0.00008 2.53639 R3 2.05443 0.00003 -0.00015 0.00011 -0.00004 2.05439 R4 2.53640 0.00021 0.00010 0.00007 0.00017 2.53657 R5 2.05443 0.00003 -0.00015 0.00012 -0.00003 2.05440 R6 2.83731 0.00019 0.00014 0.00042 0.00056 2.83787 R7 2.05415 -0.00003 -0.00010 -0.00011 -0.00021 2.05394 R8 2.91177 -0.00002 -0.00021 0.00001 -0.00019 2.91158 R9 2.10097 0.00012 0.00027 0.00025 0.00052 2.10149 R10 2.09269 -0.00002 -0.00003 -0.00008 -0.00011 2.09257 R11 2.83733 0.00018 0.00014 0.00034 0.00049 2.83782 R12 2.09268 -0.00002 -0.00003 -0.00008 -0.00011 2.09257 R13 2.10098 0.00011 0.00026 0.00024 0.00051 2.10149 R14 2.05415 -0.00003 -0.00010 -0.00012 -0.00022 2.05393 A1 2.10486 0.00001 0.00005 0.00009 0.00016 2.10502 A2 2.04257 -0.00006 -0.00036 -0.00023 -0.00060 2.04197 A3 2.13576 0.00005 0.00031 0.00014 0.00044 2.13619 A4 2.10484 0.00000 0.00004 0.00017 0.00023 2.10507 A5 2.04259 -0.00006 -0.00036 -0.00029 -0.00066 2.04193 A6 2.13575 0.00006 0.00032 0.00013 0.00044 2.13618 A7 2.12824 -0.00007 -0.00015 -0.00012 -0.00024 2.12800 A8 2.13507 0.00012 0.00056 0.00048 0.00101 2.13609 A9 2.01940 -0.00006 -0.00042 -0.00025 -0.00069 2.01871 A10 1.97848 0.00006 0.00016 0.00029 0.00051 1.97899 A11 1.88522 -0.00003 -0.00022 -0.00039 -0.00062 1.88460 A12 1.92582 -0.00003 0.00011 -0.00020 -0.00010 1.92572 A13 1.91228 -0.00002 -0.00012 -0.00002 -0.00015 1.91213 A14 1.90928 0.00000 -0.00003 0.00024 0.00019 1.90947 A15 1.84807 0.00001 0.00009 0.00005 0.00015 1.84821 A16 1.97850 0.00006 0.00016 0.00021 0.00042 1.97893 A17 1.90930 0.00000 -0.00003 0.00020 0.00015 1.90945 A18 1.91223 -0.00001 -0.00012 0.00007 -0.00005 1.91218 A19 1.92584 -0.00003 0.00011 -0.00024 -0.00015 1.92570 A20 1.88519 -0.00003 -0.00021 -0.00032 -0.00056 1.88464 A21 1.84807 0.00001 0.00009 0.00006 0.00016 1.84823 A22 2.12826 -0.00005 -0.00014 -0.00026 -0.00037 2.12789 A23 2.13509 0.00011 0.00055 0.00045 0.00098 2.13607 A24 2.01940 -0.00006 -0.00042 -0.00025 -0.00068 2.01872 D1 0.18455 0.00000 0.00029 -0.00001 0.00029 0.18484 D2 -2.95347 -0.00002 0.00036 -0.00302 -0.00265 -2.95612 D3 -2.95515 0.00001 0.00015 0.00240 0.00255 -2.95261 D4 0.19001 -0.00001 0.00022 -0.00061 -0.00039 0.18961 D5 0.02775 -0.00001 -0.00056 0.00157 0.00100 0.02875 D6 3.13626 -0.00001 -0.00096 -0.00067 -0.00164 3.13462 D7 -3.11584 -0.00003 -0.00041 -0.00097 -0.00138 -3.11722 D8 -0.00732 -0.00002 -0.00081 -0.00322 -0.00403 -0.01135 D9 0.02850 -0.00003 -0.00034 -0.00203 -0.00238 0.02612 D10 3.13585 0.00000 -0.00111 0.00187 0.00075 3.13660 D11 -3.11686 0.00000 -0.00042 0.00114 0.00072 -3.11614 D12 -0.00951 0.00002 -0.00119 0.00504 0.00385 -0.00566 D13 -0.40862 0.00003 0.00057 0.00234 0.00290 -0.40572 D14 1.71376 0.00002 0.00037 0.00224 0.00261 1.71636 D15 -2.55685 0.00001 0.00041 0.00197 0.00237 -2.55447 D16 2.76508 0.00000 0.00127 -0.00132 -0.00006 2.76502 D17 -1.39573 0.00000 0.00107 -0.00143 -0.00036 -1.39608 D18 0.61686 -0.00002 0.00112 -0.00170 -0.00059 0.61627 D19 0.56865 0.00000 -0.00067 -0.00069 -0.00136 0.56729 D20 2.72602 0.00000 -0.00045 -0.00069 -0.00114 2.72488 D21 -1.53846 0.00001 -0.00043 -0.00046 -0.00089 -1.53935 D22 -1.53851 0.00001 -0.00042 -0.00037 -0.00080 -1.53931 D23 0.61886 0.00001 -0.00019 -0.00038 -0.00058 0.61828 D24 2.63757 0.00002 -0.00018 -0.00015 -0.00033 2.63723 D25 2.72596 0.00000 -0.00044 -0.00056 -0.00099 2.72496 D26 -1.39986 0.00000 -0.00022 -0.00056 -0.00077 -1.40063 D27 0.61885 0.00001 -0.00020 -0.00033 -0.00053 0.61832 D28 -0.40790 0.00001 0.00078 -0.00110 -0.00033 -0.40824 D29 2.76471 0.00001 0.00114 0.00099 0.00212 2.76682 D30 -2.55619 0.00000 0.00063 -0.00134 -0.00072 -2.55691 D31 0.61642 -0.00001 0.00099 0.00075 0.00173 0.61815 D32 1.71442 0.00001 0.00059 -0.00111 -0.00052 1.71390 D33 -1.39616 0.00001 0.00095 0.00098 0.00193 -1.39423 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001943 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-7.205865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736574 -0.890368 0.219266 2 6 0 -1.347129 -0.676081 -0.191792 3 6 0 -0.663932 0.395424 0.240496 4 6 0 -1.269902 1.397229 1.180923 5 6 0 -2.810029 1.418268 1.142757 6 6 0 -3.417529 0.075177 0.856079 7 1 0 0.369052 0.580317 -0.042533 8 1 0 -0.908427 -1.418219 -0.854095 9 1 0 -3.176028 -1.857485 -0.011885 10 1 0 -0.926333 1.153486 2.210110 11 1 0 -0.882631 2.411759 0.964224 12 1 0 -3.196305 1.818886 2.100094 13 1 0 -3.153333 2.125322 0.356056 14 1 0 -4.451011 -0.050328 1.168325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464734 0.000000 3 C 2.439171 1.342294 0.000000 4 C 2.882535 2.487755 1.501738 0.000000 5 C 2.487575 2.882255 2.542837 1.540744 0.000000 6 C 1.342202 2.439054 2.839683 2.542764 1.501710 7 H 3.446210 2.132156 1.086897 2.202353 3.494800 8 H 2.184685 1.087140 2.132418 3.492665 3.955903 9 H 1.087137 2.184709 3.383773 3.955916 3.492521 10 H 3.379018 3.048527 2.126709 1.112059 2.181207 11 H 3.859547 3.329698 2.153420 1.107343 2.175721 12 H 3.330003 3.859670 3.449241 2.175707 1.107339 13 H 3.047422 3.377924 3.033648 2.181247 1.112062 14 H 2.132059 3.446095 3.924478 3.495001 2.202327 6 7 8 9 10 6 C 0.000000 7 H 3.924394 0.000000 8 H 3.383862 2.506937 0.000000 9 H 2.132338 4.302489 2.458513 0.000000 10 H 3.033514 2.661004 4.000417 4.366272 0.000000 11 H 3.449206 2.436072 4.239774 4.943572 1.771268 12 H 2.153378 4.340124 4.943730 4.239878 2.368044 13 H 2.126715 3.866925 4.365862 3.999830 3.056388 14 H 1.086891 5.009680 4.302466 2.506849 3.867536 11 12 13 14 11 H 0.000000 12 H 2.644766 0.000000 13 H 2.368122 1.771276 0.000000 14 H 4.340145 2.436481 2.660301 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272231 -0.726513 0.079632 2 6 0 1.270427 0.729457 -0.080346 3 6 0 0.119357 1.419206 -0.048131 4 6 0 -1.203220 0.746690 0.183662 5 6 0 -1.201241 -0.749576 -0.183866 6 6 0 0.122749 -1.418807 0.049191 7 1 0 0.084882 2.499871 -0.159131 8 1 0 2.234272 1.211233 -0.224457 9 1 0 2.237066 -1.205730 0.225619 10 1 0 -1.465311 0.865820 1.257809 11 1 0 -2.002229 1.263553 -0.382593 12 1 0 -1.999475 -1.268367 0.381710 13 1 0 -1.462080 -0.869397 -1.258244 14 1 0 0.091059 -2.499730 0.158434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831029 5.0085569 2.6458183 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9089989878 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000033 -0.000708 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310466634053E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0016 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 0.000135426 -0.000086397 0.000087607 2 6 0.000026344 -0.000050097 0.000141366 3 6 -0.000063680 0.000072652 -0.000170358 4 6 -0.000060379 0.000008235 0.000047751 5 6 0.000088008 0.000040701 0.000050047 6 6 -0.000131436 0.000109588 -0.000143779 7 1 0.000018269 -0.000034972 0.000055783 8 1 -0.000018577 0.000013306 -0.000062268 9 1 -0.000012732 -0.000010142 -0.000057763 10 1 -0.000000665 -0.000007231 -0.000006129 11 1 0.000000693 -0.000017390 -0.000002157 12 1 -0.000000076 -0.000004957 -0.000009509 13 1 0.000002431 -0.000013050 -0.000001786 14 1 0.000016372 -0.000020246 0.000071195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170358 RMS 0.000065826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098990 RMS 0.000022929 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.46D-07 DEPred=-7.21D-07 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.02D-02 DXMaxT set to 4.93D-01 ITU= 0 1 -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00582 0.00971 0.01322 0.01705 Eigenvalues --- 0.02633 0.02682 0.03485 0.04044 0.05556 Eigenvalues --- 0.05779 0.08858 0.09533 0.09710 0.10885 Eigenvalues --- 0.12245 0.15992 0.16003 0.16049 0.20276 Eigenvalues --- 0.21005 0.22001 0.28275 0.29379 0.29580 Eigenvalues --- 0.30998 0.31085 0.31365 0.31391 0.31467 Eigenvalues --- 0.31469 0.31484 0.31489 0.32051 0.37878 Eigenvalues --- 0.76262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.76027213D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55964 0.60671 -0.07500 -0.12198 0.03063 Iteration 1 RMS(Cart)= 0.00064904 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 -0.00004 -0.00021 0.00039 0.00018 2.76812 R2 2.53639 0.00010 0.00010 0.00002 0.00012 2.53652 R3 2.05439 0.00003 -0.00003 0.00005 0.00002 2.05441 R4 2.53657 -0.00002 -0.00003 -0.00002 -0.00006 2.53651 R5 2.05440 0.00002 -0.00004 0.00005 0.00001 2.05441 R6 2.83787 0.00002 -0.00020 0.00039 0.00020 2.83807 R7 2.05394 0.00000 0.00004 -0.00013 -0.00009 2.05385 R8 2.91158 -0.00006 0.00002 -0.00017 -0.00015 2.91144 R9 2.10149 0.00000 -0.00009 0.00024 0.00015 2.10163 R10 2.09257 -0.00002 0.00001 -0.00009 -0.00007 2.09250 R11 2.83782 0.00003 -0.00016 0.00041 0.00026 2.83808 R12 2.09257 -0.00001 0.00002 -0.00008 -0.00007 2.09250 R13 2.10149 -0.00001 -0.00009 0.00023 0.00014 2.10163 R14 2.05393 0.00001 0.00005 -0.00012 -0.00007 2.05385 A1 2.10502 0.00000 0.00000 0.00006 0.00006 2.10508 A2 2.04197 -0.00001 0.00007 -0.00028 -0.00022 2.04175 A3 2.13619 0.00002 -0.00006 0.00022 0.00016 2.13636 A4 2.10507 0.00000 -0.00004 0.00003 -0.00001 2.10506 A5 2.04193 -0.00001 0.00010 -0.00027 -0.00017 2.04175 A6 2.13618 0.00001 -0.00006 0.00024 0.00018 2.13636 A7 2.12800 0.00001 0.00004 -0.00032 -0.00027 2.12773 A8 2.13609 0.00000 -0.00018 0.00052 0.00033 2.13642 A9 2.01871 -0.00001 0.00010 -0.00022 -0.00013 2.01858 A10 1.97899 0.00001 -0.00013 0.00005 -0.00007 1.97891 A11 1.88460 -0.00001 0.00020 -0.00035 -0.00016 1.88444 A12 1.92572 -0.00001 0.00001 0.00002 0.00003 1.92574 A13 1.91213 0.00000 0.00007 -0.00006 0.00001 1.91214 A14 1.90947 0.00000 -0.00011 0.00024 0.00012 1.90958 A15 1.84821 0.00000 -0.00002 0.00010 0.00008 1.84830 A16 1.97893 0.00000 -0.00009 0.00008 0.00000 1.97892 A17 1.90945 0.00001 -0.00010 0.00023 0.00013 1.90958 A18 1.91218 0.00000 0.00002 -0.00007 -0.00005 1.91213 A19 1.92570 0.00000 0.00003 0.00002 0.00005 1.92574 A20 1.88464 0.00000 0.00017 -0.00036 -0.00020 1.88444 A21 1.84823 0.00000 -0.00003 0.00009 0.00007 1.84829 A22 2.12789 -0.00002 0.00011 -0.00024 -0.00013 2.12776 A23 2.13607 0.00002 -0.00017 0.00052 0.00034 2.13641 A24 2.01872 0.00000 0.00009 -0.00022 -0.00013 2.01858 D1 0.18484 0.00000 -0.00103 0.00178 0.00074 0.18559 D2 -2.95612 0.00004 0.00011 0.00294 0.00305 -2.95307 D3 -2.95261 -0.00003 -0.00259 0.00093 -0.00166 -2.95427 D4 0.18961 0.00000 -0.00145 0.00209 0.00064 0.19026 D5 0.02875 -0.00003 0.00000 -0.00190 -0.00190 0.02685 D6 3.13462 0.00002 0.00106 -0.00015 0.00090 3.13552 D7 -3.11722 0.00001 0.00164 -0.00101 0.00064 -3.11658 D8 -0.01135 0.00005 0.00270 0.00074 0.00344 -0.00790 D9 0.02612 0.00002 0.00173 -0.00052 0.00121 0.02733 D10 3.13660 -0.00002 -0.00012 -0.00128 -0.00140 3.13520 D11 -3.11614 -0.00001 0.00052 -0.00175 -0.00122 -3.11736 D12 -0.00566 -0.00006 -0.00132 -0.00251 -0.00383 -0.00949 D13 -0.40572 -0.00003 -0.00135 -0.00055 -0.00190 -0.40762 D14 1.71636 -0.00002 -0.00121 -0.00084 -0.00205 1.71431 D15 -2.55447 -0.00003 -0.00111 -0.00091 -0.00202 -2.55649 D16 2.76502 0.00001 0.00039 0.00015 0.00053 2.76555 D17 -1.39608 0.00002 0.00053 -0.00014 0.00039 -1.39570 D18 0.61627 0.00001 0.00063 -0.00021 0.00041 0.61668 D19 0.56729 0.00000 0.00027 0.00053 0.00081 0.56810 D20 2.72488 0.00000 0.00017 0.00079 0.00096 2.72585 D21 -1.53935 0.00001 0.00010 0.00099 0.00109 -1.53826 D22 -1.53931 0.00000 0.00006 0.00099 0.00105 -1.53826 D23 0.61828 0.00000 -0.00004 0.00125 0.00121 0.61949 D24 2.63723 0.00001 -0.00011 0.00145 0.00133 2.63857 D25 2.72496 -0.00001 0.00011 0.00077 0.00088 2.72584 D26 -1.40063 0.00000 0.00001 0.00103 0.00103 -1.39960 D27 0.61832 0.00000 -0.00007 0.00123 0.00116 0.61948 D28 -0.40824 0.00003 0.00031 0.00077 0.00108 -0.40716 D29 2.76682 -0.00002 -0.00067 -0.00089 -0.00156 2.76526 D30 -2.55691 0.00002 0.00048 0.00039 0.00087 -2.55604 D31 0.61815 -0.00002 -0.00050 -0.00126 -0.00177 0.61638 D32 1.71390 0.00002 0.00040 0.00048 0.00088 1.71477 D33 -1.39423 -0.00002 -0.00058 -0.00118 -0.00176 -1.39599 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-6.210359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736254 -0.890759 0.220215 2 6 0 -1.346907 -0.676257 -0.191398 3 6 0 -0.664028 0.395821 0.239875 4 6 0 -1.270012 1.397166 1.180950 5 6 0 -2.810050 1.418470 1.142426 6 6 0 -3.417774 0.075332 0.855730 7 1 0 0.369169 0.580516 -0.042330 8 1 0 -0.908961 -1.417682 -0.855009 9 1 0 -3.175715 -1.857728 -0.011587 10 1 0 -0.926700 1.152389 2.210062 11 1 0 -0.882425 2.411722 0.965144 12 1 0 -3.196597 1.819385 2.099490 13 1 0 -3.153018 2.125334 0.355303 14 1 0 -4.450840 -0.050323 1.169155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464827 0.000000 3 C 2.439220 1.342264 0.000000 4 C 2.882269 2.487637 1.501843 0.000000 5 C 2.487661 2.882318 2.542799 1.540667 0.000000 6 C 1.342267 2.439232 2.839914 2.542812 1.501847 7 H 3.446336 2.132280 1.086852 2.202327 3.494746 8 H 2.184663 1.087146 2.132500 3.492686 3.955711 9 H 1.087147 2.184660 3.383827 3.955778 3.492697 10 H 3.377636 3.047545 2.126741 1.112137 2.181204 11 H 3.859790 3.330008 2.153502 1.107304 2.175711 12 H 3.329935 3.859760 3.449436 2.175710 1.107304 13 H 3.047746 3.377844 3.033087 2.181200 1.112136 14 H 2.132281 3.446345 3.924608 3.494714 2.202330 6 7 8 9 10 6 C 0.000000 7 H 3.924623 0.000000 8 H 3.383765 2.507361 0.000000 9 H 2.132500 4.302578 2.458287 0.000000 10 H 3.033103 2.660749 4.000030 4.365157 0.000000 11 H 3.449447 2.436146 4.240047 4.943823 1.771356 12 H 2.153503 4.340147 4.943778 4.240076 2.368447 13 H 2.126741 3.866572 4.365044 3.999988 3.056672 14 H 1.086852 5.009804 4.302536 2.507351 3.866466 11 12 13 14 11 H 0.000000 12 H 2.644428 0.000000 13 H 2.368442 1.771353 0.000000 14 H 4.340146 2.436074 2.660860 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271241 -0.728061 0.080320 2 6 0 1.271331 0.727955 -0.080109 3 6 0 0.121117 1.419111 -0.048757 4 6 0 -1.202159 0.748086 0.184051 5 6 0 -1.202254 -0.747964 -0.184040 6 6 0 0.120983 -1.419134 0.048593 7 1 0 0.087793 2.499865 -0.158792 8 1 0 2.235733 1.208086 -0.226017 9 1 0 2.235666 -1.208399 0.225397 10 1 0 -1.462892 0.867105 1.258621 11 1 0 -2.001077 1.266174 -0.381135 12 1 0 -2.001153 -1.265974 0.381245 13 1 0 -1.463137 -0.866954 -1.258576 14 1 0 0.087521 -2.499855 0.158911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0826882 5.0085798 2.6458632 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9080296623 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000031 0.000633 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310462507941E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0016 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 0.000061043 0.000047723 -0.000067111 2 6 -0.000091858 0.000017567 0.000008665 3 6 -0.000033146 0.000017178 0.000058057 4 6 -0.000016910 -0.000037076 0.000040841 5 6 0.000015037 0.000011054 -0.000058056 6 6 0.000061500 0.000029319 0.000045767 7 1 0.000002225 -0.000002607 -0.000028003 8 1 0.000015520 -0.000019860 0.000008199 9 1 -0.000002218 -0.000019915 0.000017780 10 1 -0.000011517 0.000009330 -0.000035249 11 1 0.000000801 -0.000007242 -0.000003260 12 1 -0.000000797 -0.000006421 -0.000003954 13 1 0.000010853 -0.000024191 0.000027139 14 1 -0.000010534 -0.000014858 -0.000010818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091858 RMS 0.000032207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095337 RMS 0.000017409 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.13D-07 DEPred=-6.21D-07 R= 6.64D-01 Trust test= 6.64D-01 RLast= 9.18D-03 DXMaxT set to 4.93D-01 ITU= 0 0 1 -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00582 0.00981 0.01714 0.01915 Eigenvalues --- 0.02657 0.02750 0.03497 0.04192 0.05556 Eigenvalues --- 0.05783 0.09028 0.09533 0.09697 0.11525 Eigenvalues --- 0.12243 0.15992 0.16005 0.16063 0.20444 Eigenvalues --- 0.21003 0.22002 0.28225 0.29412 0.29563 Eigenvalues --- 0.31028 0.31137 0.31386 0.31447 0.31467 Eigenvalues --- 0.31469 0.31486 0.31487 0.31996 0.39817 Eigenvalues --- 0.77357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.40268692D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74477 0.16727 0.01834 0.03177 0.03784 Iteration 1 RMS(Cart)= 0.00074549 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76812 -0.00010 -0.00013 -0.00011 -0.00024 2.76788 R2 2.53652 -0.00002 -0.00002 0.00007 0.00005 2.53657 R3 2.05441 0.00001 0.00003 0.00003 0.00006 2.05447 R4 2.53651 -0.00001 0.00001 0.00002 0.00003 2.53654 R5 2.05441 0.00001 0.00003 0.00003 0.00006 2.05447 R6 2.83807 -0.00003 -0.00011 0.00004 -0.00007 2.83800 R7 2.05385 0.00001 0.00005 -0.00002 0.00003 2.05389 R8 2.91144 -0.00005 0.00007 -0.00017 -0.00010 2.91134 R9 2.10163 -0.00004 -0.00014 0.00000 -0.00014 2.10150 R10 2.09250 -0.00001 0.00002 -0.00005 -0.00003 2.09247 R11 2.83808 -0.00004 -0.00012 0.00004 -0.00007 2.83800 R12 2.09250 -0.00001 0.00002 -0.00005 -0.00003 2.09247 R13 2.10163 -0.00004 -0.00013 0.00000 -0.00014 2.10149 R14 2.05385 0.00001 0.00005 -0.00001 0.00004 2.05389 A1 2.10508 0.00000 -0.00007 -0.00001 -0.00008 2.10500 A2 2.04175 0.00001 0.00019 -0.00008 0.00011 2.04186 A3 2.13636 0.00000 -0.00013 0.00009 -0.00003 2.13633 A4 2.10506 0.00000 -0.00006 -0.00001 -0.00007 2.10500 A5 2.04175 0.00000 0.00018 -0.00008 0.00011 2.04186 A6 2.13636 0.00000 -0.00013 0.00009 -0.00004 2.13632 A7 2.12773 0.00001 0.00006 -0.00009 -0.00004 2.12770 A8 2.13642 -0.00002 -0.00026 0.00008 -0.00018 2.13624 A9 2.01858 0.00001 0.00022 0.00001 0.00023 2.01881 A10 1.97891 -0.00001 -0.00015 -0.00013 -0.00028 1.97863 A11 1.88444 0.00000 0.00013 -0.00001 0.00012 1.88456 A12 1.92574 0.00000 0.00005 0.00000 0.00005 1.92579 A13 1.91214 0.00001 0.00002 0.00005 0.00007 1.91221 A14 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A15 1.84830 0.00000 -0.00004 0.00006 0.00002 1.84832 A16 1.97892 -0.00001 -0.00016 -0.00014 -0.00030 1.97863 A17 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A18 1.91213 0.00001 0.00002 0.00005 0.00007 1.91220 A19 1.92574 0.00000 0.00005 0.00001 0.00006 1.92580 A20 1.88444 0.00000 0.00013 -0.00001 0.00012 1.88456 A21 1.84829 0.00000 -0.00004 0.00006 0.00003 1.84832 A22 2.12776 0.00001 0.00003 -0.00010 -0.00007 2.12769 A23 2.13641 -0.00002 -0.00026 0.00009 -0.00017 2.13624 A24 2.01858 0.00001 0.00022 0.00001 0.00023 2.01881 D1 0.18559 0.00000 0.00029 0.00005 0.00034 0.18592 D2 -2.95307 -0.00001 -0.00008 -0.00008 -0.00016 -2.95324 D3 -2.95427 0.00001 0.00095 0.00007 0.00102 -2.95325 D4 0.19026 0.00000 0.00057 -0.00005 0.00052 0.19078 D5 0.02685 0.00001 0.00024 0.00022 0.00046 0.02731 D6 3.13552 0.00000 -0.00010 0.00015 0.00005 3.13557 D7 -3.11658 -0.00001 -0.00045 0.00019 -0.00026 -3.11684 D8 -0.00790 -0.00002 -0.00079 0.00012 -0.00067 -0.00858 D9 0.02733 0.00000 -0.00028 0.00027 -0.00002 0.02731 D10 3.13520 0.00000 0.00023 0.00016 0.00039 3.13559 D11 -3.11736 0.00001 0.00011 0.00040 0.00051 -3.11685 D12 -0.00949 0.00002 0.00063 0.00029 0.00092 -0.00857 D13 -0.40762 0.00000 -0.00018 -0.00080 -0.00098 -0.40861 D14 1.71431 0.00000 -0.00017 -0.00083 -0.00099 1.71332 D15 -2.55649 0.00000 -0.00012 -0.00075 -0.00087 -2.55737 D16 2.76555 -0.00001 -0.00066 -0.00070 -0.00136 2.76419 D17 -1.39570 0.00000 -0.00064 -0.00073 -0.00137 -1.39707 D18 0.61668 0.00000 -0.00059 -0.00066 -0.00125 0.61543 D19 0.56810 0.00000 0.00060 0.00099 0.00159 0.56969 D20 2.72585 0.00000 0.00056 0.00093 0.00149 2.72733 D21 -1.53826 0.00000 0.00052 0.00106 0.00158 -1.53668 D22 -1.53826 0.00000 0.00053 0.00105 0.00157 -1.53668 D23 0.61949 0.00000 0.00048 0.00099 0.00147 0.62096 D24 2.63857 0.00000 0.00045 0.00112 0.00156 2.64013 D25 2.72584 0.00000 0.00056 0.00092 0.00149 2.72733 D26 -1.39960 -0.00001 0.00052 0.00086 0.00138 -1.39822 D27 0.61948 0.00000 0.00049 0.00099 0.00148 0.62096 D28 -0.40716 -0.00001 -0.00068 -0.00075 -0.00144 -0.40860 D29 2.76526 -0.00001 -0.00036 -0.00069 -0.00105 2.76422 D30 -2.55604 -0.00001 -0.00061 -0.00072 -0.00132 -2.55736 D31 0.61638 0.00000 -0.00028 -0.00065 -0.00093 0.61545 D32 1.71477 -0.00001 -0.00066 -0.00079 -0.00145 1.71332 D33 -1.39599 0.00000 -0.00034 -0.00073 -0.00106 -1.39705 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002539 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-9.259215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736170 -0.890698 0.220288 2 6 0 -1.347110 -0.675969 -0.191713 3 6 0 -0.664211 0.396037 0.239758 4 6 0 -1.270046 1.396902 1.181384 5 6 0 -2.810004 1.418657 1.142025 6 6 0 -3.417575 0.075335 0.856072 7 1 0 0.368777 0.580994 -0.043112 8 1 0 -0.909087 -1.417332 -0.855392 9 1 0 -3.175453 -1.857954 -0.010796 10 1 0 -0.927322 1.151264 2.210407 11 1 0 -0.882024 2.411469 0.966487 12 1 0 -3.196977 1.820354 2.098571 13 1 0 -3.152383 2.124938 0.354224 14 1 0 -4.450527 -0.050611 1.169821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464699 0.000000 3 C 2.439073 1.342279 0.000000 4 C 2.882071 2.487594 1.501808 0.000000 5 C 2.487603 2.882078 2.542492 1.540614 0.000000 6 C 1.342294 2.439085 2.839666 2.542488 1.501807 7 H 3.446150 2.132206 1.086871 2.202461 3.494406 8 H 2.184643 1.087176 2.132516 3.492658 3.955501 9 H 1.087178 2.184642 3.383724 3.955497 3.492668 10 H 3.376701 3.047160 2.126747 1.112064 2.181153 11 H 3.859919 3.330166 2.153496 1.107289 2.175682 12 H 3.330178 3.859927 3.449459 2.175685 1.107289 13 H 3.047167 3.376705 3.032029 2.181152 1.112063 14 H 2.132223 3.446164 3.924372 3.494407 2.202462 6 7 8 9 10 6 C 0.000000 7 H 3.924370 0.000000 8 H 3.383737 2.507198 0.000000 9 H 2.132532 4.302450 2.458435 0.000000 10 H 3.032030 2.661471 3.999642 4.363855 0.000000 11 H 3.449453 2.436069 4.240247 4.943973 1.771300 12 H 2.153499 4.340209 4.943980 4.240264 2.368864 13 H 2.126746 3.865256 4.363854 3.999650 3.056853 14 H 1.086872 5.009572 4.302465 2.507221 3.865267 11 12 13 14 11 H 0.000000 12 H 2.643868 0.000000 13 H 2.368859 1.771301 0.000000 14 H 4.340206 2.436077 2.661463 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271169 -0.728043 0.080376 2 6 0 1.271305 0.727808 -0.080373 3 6 0 0.121089 1.418981 -0.048786 4 6 0 -1.202055 0.747976 0.184595 5 6 0 -1.202203 -0.747749 -0.184593 6 6 0 0.120812 -1.419009 0.048786 7 1 0 0.087891 2.499695 -0.159428 8 1 0 2.235711 1.208012 -0.226240 9 1 0 2.235489 -1.208426 0.226233 10 1 0 -1.462035 0.866230 1.259356 11 1 0 -2.001355 1.266422 -0.379694 12 1 0 -2.001606 -1.266040 0.379694 13 1 0 -1.462204 -0.865950 -1.259355 14 1 0 0.087408 -2.499721 0.159406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833738 5.0087311 2.6463160 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9115326428 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000004 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461590767E-01 A.U. after 8 cycles NFock= 7 Conv=0.91D-08 -V/T= 1.0016 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 -0.000012830 0.000013857 0.000007784 2 6 0.000002159 0.000001031 0.000001917 3 6 0.000004138 0.000003299 -0.000000027 4 6 -0.000004031 -0.000004826 0.000007635 5 6 0.000004463 0.000001717 -0.000008756 6 6 0.000004437 -0.000010705 -0.000006667 7 1 0.000000143 0.000000288 0.000000125 8 1 0.000002112 -0.000000761 -0.000001960 9 1 -0.000002285 -0.000000576 0.000001582 10 1 0.000001701 -0.000000699 -0.000004565 11 1 0.000004454 0.000002610 -0.000002176 12 1 -0.000004211 -0.000000592 0.000003145 13 1 -0.000001938 -0.000003934 0.000002010 14 1 0.000001689 -0.000000706 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013857 RMS 0.000004776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017596 RMS 0.000002867 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -9.17D-08 DEPred=-9.26D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 6.45D-03 DXMaxT set to 4.93D-01 ITU= 0 0 0 1 -1 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00582 0.01009 0.01663 0.01927 Eigenvalues --- 0.02652 0.02718 0.03498 0.04156 0.05557 Eigenvalues --- 0.05795 0.09117 0.09530 0.09681 0.11832 Eigenvalues --- 0.12242 0.15992 0.16004 0.16103 0.20474 Eigenvalues --- 0.21000 0.22002 0.28471 0.29386 0.29619 Eigenvalues --- 0.30812 0.31116 0.31382 0.31398 0.31467 Eigenvalues --- 0.31470 0.31480 0.31598 0.31945 0.41152 Eigenvalues --- 0.77381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.05541346D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00943 -0.00832 -0.00106 -0.00187 0.00182 Iteration 1 RMS(Cart)= 0.00007297 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00001 0.00000 0.00002 0.00002 2.76790 R2 2.53657 -0.00002 0.00000 -0.00004 -0.00004 2.53653 R3 2.05447 0.00000 0.00000 0.00000 0.00001 2.05447 R4 2.53654 0.00000 0.00000 0.00002 0.00002 2.53656 R5 2.05447 0.00000 0.00000 0.00001 0.00001 2.05448 R6 2.83800 0.00000 0.00000 0.00000 0.00000 2.83800 R7 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R8 2.91134 0.00000 0.00000 0.00001 0.00001 2.91135 R9 2.10150 0.00000 0.00000 -0.00001 -0.00001 2.10148 R10 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 R11 2.83800 0.00000 0.00000 0.00000 0.00000 2.83800 R12 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 R13 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R14 2.05389 0.00000 0.00000 -0.00001 0.00000 2.05389 A1 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A2 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A3 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A4 2.10500 0.00000 0.00000 0.00000 0.00000 2.10499 A5 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A6 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13632 A7 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12767 A8 2.13624 0.00000 0.00000 0.00001 0.00001 2.13625 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A11 1.88456 0.00000 0.00000 -0.00002 -0.00002 1.88455 A12 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A13 1.91221 0.00000 0.00000 0.00003 0.00003 1.91223 A14 1.90962 0.00000 0.00000 0.00003 0.00003 1.90965 A15 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.90962 0.00000 0.00000 0.00002 0.00002 1.90965 A18 1.91220 0.00000 0.00000 0.00003 0.00003 1.91224 A19 1.92580 0.00000 0.00000 -0.00003 -0.00002 1.92577 A20 1.88456 0.00000 0.00000 -0.00002 -0.00002 1.88455 A21 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A22 2.12769 0.00000 0.00000 -0.00001 -0.00001 2.12768 A23 2.13624 0.00000 0.00000 0.00000 0.00000 2.13624 A24 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 D1 0.18592 0.00000 0.00001 0.00004 0.00005 0.18597 D2 -2.95324 0.00000 0.00000 0.00006 0.00006 -2.95318 D3 -2.95325 0.00000 0.00003 0.00005 0.00008 -2.95317 D4 0.19078 0.00000 0.00002 0.00007 0.00009 0.19087 D5 0.02731 0.00000 -0.00001 0.00002 0.00001 0.02732 D6 3.13557 0.00000 0.00001 0.00003 0.00004 3.13561 D7 -3.11684 0.00000 -0.00003 0.00001 -0.00002 -3.11686 D8 -0.00858 0.00000 -0.00001 0.00002 0.00000 -0.00857 D9 0.02731 0.00000 0.00000 0.00000 0.00001 0.02732 D10 3.13559 0.00000 -0.00001 0.00000 0.00000 3.13559 D11 -3.11685 0.00000 0.00002 -0.00002 -0.00001 -3.11686 D12 -0.00857 0.00000 0.00001 -0.00002 -0.00002 -0.00858 D13 -0.40861 0.00000 -0.00002 -0.00008 -0.00010 -0.40870 D14 1.71332 0.00000 -0.00002 -0.00007 -0.00009 1.71323 D15 -2.55737 0.00000 -0.00002 -0.00009 -0.00011 -2.55747 D16 2.76419 0.00000 -0.00001 -0.00008 -0.00009 2.76410 D17 -1.39707 0.00000 -0.00001 -0.00007 -0.00008 -1.39715 D18 0.61543 0.00000 -0.00001 -0.00009 -0.00010 0.61533 D19 0.56969 0.00000 0.00002 0.00013 0.00015 0.56984 D20 2.72733 0.00000 0.00002 0.00011 0.00013 2.72746 D21 -1.53668 0.00000 0.00002 0.00014 0.00016 -1.53652 D22 -1.53668 0.00000 0.00002 0.00015 0.00017 -1.53651 D23 0.62096 0.00000 0.00002 0.00013 0.00015 0.62110 D24 2.64013 0.00000 0.00002 0.00016 0.00018 2.64031 D25 2.72733 0.00000 0.00002 0.00011 0.00013 2.72746 D26 -1.39822 0.00000 0.00002 0.00009 0.00011 -1.39811 D27 0.62096 0.00000 0.00002 0.00012 0.00014 0.62110 D28 -0.40860 0.00000 -0.00001 -0.00010 -0.00011 -0.40871 D29 2.76422 0.00000 -0.00002 -0.00011 -0.00013 2.76408 D30 -2.55736 0.00000 -0.00001 -0.00011 -0.00011 -2.55748 D31 0.61545 0.00000 -0.00002 -0.00012 -0.00014 0.61532 D32 1.71332 0.00000 -0.00001 -0.00008 -0.00009 1.71323 D33 -1.39705 0.00000 -0.00002 -0.00009 -0.00011 -1.39716 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.335594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6073 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.99 -DE/DX = 0.0 ! ! A3 A(6,1,9) 122.4025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6074 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9901 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9081 -DE/DX = 0.0 ! ! A8 A(2,3,7) 122.3973 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.6693 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3674 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9776 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.3398 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5613 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.4132 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9009 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3671 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.4134 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5612 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.34 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9776 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.9009 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9078 -DE/DX = 0.0 ! ! A23 A(1,6,14) 122.3976 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.6693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6526 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2079 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -169.2087 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 10.9308 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5646 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.655 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -178.5818 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.4914 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5649 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.6563 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5824 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.4909 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.4114 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.166 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -146.5263 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 158.3765 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -80.0461 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 35.2616 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6408 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 156.2646 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0452 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.0455 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 35.5782 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.2685 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 156.2644 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -80.1119 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 35.5784 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.411 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 158.3779 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -146.5261 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 35.2628 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.166 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -80.045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736170 -0.890698 0.220288 2 6 0 -1.347110 -0.675969 -0.191713 3 6 0 -0.664211 0.396037 0.239758 4 6 0 -1.270046 1.396902 1.181384 5 6 0 -2.810004 1.418657 1.142025 6 6 0 -3.417575 0.075335 0.856072 7 1 0 0.368777 0.580994 -0.043112 8 1 0 -0.909087 -1.417332 -0.855392 9 1 0 -3.175453 -1.857954 -0.010796 10 1 0 -0.927322 1.151264 2.210407 11 1 0 -0.882024 2.411469 0.966487 12 1 0 -3.196977 1.820354 2.098571 13 1 0 -3.152383 2.124938 0.354224 14 1 0 -4.450527 -0.050611 1.169821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464699 0.000000 3 C 2.439073 1.342279 0.000000 4 C 2.882071 2.487594 1.501808 0.000000 5 C 2.487603 2.882078 2.542492 1.540614 0.000000 6 C 1.342294 2.439085 2.839666 2.542488 1.501807 7 H 3.446150 2.132206 1.086871 2.202461 3.494406 8 H 2.184643 1.087176 2.132516 3.492658 3.955501 9 H 1.087178 2.184642 3.383724 3.955497 3.492668 10 H 3.376701 3.047160 2.126747 1.112064 2.181153 11 H 3.859919 3.330166 2.153496 1.107289 2.175682 12 H 3.330178 3.859927 3.449459 2.175685 1.107289 13 H 3.047167 3.376705 3.032029 2.181152 1.112063 14 H 2.132223 3.446164 3.924372 3.494407 2.202462 6 7 8 9 10 6 C 0.000000 7 H 3.924370 0.000000 8 H 3.383737 2.507198 0.000000 9 H 2.132532 4.302450 2.458435 0.000000 10 H 3.032030 2.661471 3.999642 4.363855 0.000000 11 H 3.449453 2.436069 4.240247 4.943973 1.771300 12 H 2.153499 4.340209 4.943980 4.240264 2.368864 13 H 2.126746 3.865256 4.363854 3.999650 3.056853 14 H 1.086872 5.009572 4.302465 2.507221 3.865267 11 12 13 14 11 H 0.000000 12 H 2.643868 0.000000 13 H 2.368859 1.771301 0.000000 14 H 4.340206 2.436077 2.661463 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271169 -0.728043 0.080376 2 6 0 1.271305 0.727808 -0.080373 3 6 0 0.121089 1.418981 -0.048786 4 6 0 -1.202055 0.747976 0.184595 5 6 0 -1.202203 -0.747749 -0.184593 6 6 0 0.120812 -1.419009 0.048786 7 1 0 0.087891 2.499695 -0.159428 8 1 0 2.235711 1.208012 -0.226240 9 1 0 2.235489 -1.208426 0.226233 10 1 0 -1.462035 0.866230 1.259356 11 1 0 -2.001355 1.266422 -0.379694 12 1 0 -2.001606 -1.266040 0.379694 13 1 0 -1.462204 -0.865950 -1.259355 14 1 0 0.087408 -2.499721 0.159406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833738 5.0087311 2.6463160 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60668 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42933 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22949 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166904 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257082 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856213 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856213 0.000000 14 H 0.000000 0.866054 Mulliken charges: 1 1 C -0.166903 2 C -0.166904 3 C -0.130146 4 C -0.257081 5 C -0.257082 6 C -0.130145 7 H 0.133946 8 H 0.141444 9 H 0.141443 10 H 0.143787 11 H 0.134954 12 H 0.134955 13 H 0.143787 14 H 0.133946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025459 2 C -0.025460 3 C 0.003800 4 C 0.021660 5 C 0.021660 6 C 0.003800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0001 Z= 0.0000 Tot= 0.7503 N-N= 1.329115326428D+02 E-N=-2.262875462052D+02 KE=-1.967729315511D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H8|PS4615|06-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-2.7361699011,-0.8906976175,0.2202884975|C,-1 .3471095853,-0.6759685483,-0.191713061|C,-0.6642108027,0.3960365552,0. 2397584624|C,-1.2700459844,1.396901676,1.1813840175|C,-2.8100037795,1. 4186573799,1.1420247507|C,-3.4175746329,0.0753352415,0.8560721125|H,0. 3687765036,0.580994458,-0.0431120814|H,-0.9090871395,-1.4173317221,-0. 8553917663|H,-3.1754528674,-1.8579541782,-0.0107962164|H,-0.9273222201 ,1.1512643596,2.2104068435|H,-0.8820243731,2.4114690725,0.9664872261|H ,-3.1969765111,1.8203535501,2.0985713628|H,-3.152383162,2.1249375047,0 .3542244022|H,-4.4505265245,-0.0506112114,1.1698214499||Version=EM64W- G09RevD.01|State=1-A|HF=0.0310462|RMSD=9.070e-009|RMSF=4.776e-006|Dipo le=0.0001917,0.2615139,0.1369352|PG=C01 [X(C6H8)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:03:52 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7361699011,-0.8906976175,0.2202884975 C,0,-1.3471095853,-0.6759685483,-0.191713061 C,0,-0.6642108027,0.3960365552,0.2397584624 C,0,-1.2700459844,1.396901676,1.1813840175 C,0,-2.8100037795,1.4186573799,1.1420247507 C,0,-3.4175746329,0.0753352415,0.8560721125 H,0,0.3687765036,0.580994458,-0.0431120814 H,0,-0.9090871395,-1.4173317221,-0.8553917663 H,0,-3.1754528674,-1.8579541782,-0.0107962164 H,0,-0.9273222201,1.1512643596,2.2104068435 H,0,-0.8820243731,2.4114690725,0.9664872261 H,0,-3.1969765111,1.8203535501,2.0985713628 H,0,-3.152383162,2.1249375047,0.3542244022 H,0,-4.4505265245,-0.0506112114,1.1698214499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1073 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6073 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.99 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 122.4025 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6074 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9901 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9081 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 122.3973 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 115.6693 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3674 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.9776 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.3398 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5613 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.4132 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 105.9009 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3671 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.4134 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5612 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.34 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9776 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 105.9009 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9078 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 122.3976 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 115.6693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.6526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2079 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -169.2087 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 10.9308 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5646 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 179.655 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -178.5818 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,14) -0.4914 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5649 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.6563 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.5824 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) -0.4909 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -23.4114 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 98.166 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -146.5263 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,5) 158.3765 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,10) -80.0461 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,11) 35.2616 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.6408 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 156.2646 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -88.0452 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -88.0455 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 35.5782 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 151.2685 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 156.2644 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -80.1119 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) 35.5784 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -23.411 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) 158.3779 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) -146.5261 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) 35.2628 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 98.166 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -80.045 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736170 -0.890698 0.220288 2 6 0 -1.347110 -0.675969 -0.191713 3 6 0 -0.664211 0.396037 0.239758 4 6 0 -1.270046 1.396902 1.181384 5 6 0 -2.810004 1.418657 1.142025 6 6 0 -3.417575 0.075335 0.856072 7 1 0 0.368777 0.580994 -0.043112 8 1 0 -0.909087 -1.417332 -0.855392 9 1 0 -3.175453 -1.857954 -0.010796 10 1 0 -0.927322 1.151264 2.210407 11 1 0 -0.882024 2.411469 0.966487 12 1 0 -3.196977 1.820354 2.098571 13 1 0 -3.152383 2.124938 0.354224 14 1 0 -4.450527 -0.050611 1.169821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464699 0.000000 3 C 2.439073 1.342279 0.000000 4 C 2.882071 2.487594 1.501808 0.000000 5 C 2.487603 2.882078 2.542492 1.540614 0.000000 6 C 1.342294 2.439085 2.839666 2.542488 1.501807 7 H 3.446150 2.132206 1.086871 2.202461 3.494406 8 H 2.184643 1.087176 2.132516 3.492658 3.955501 9 H 1.087178 2.184642 3.383724 3.955497 3.492668 10 H 3.376701 3.047160 2.126747 1.112064 2.181153 11 H 3.859919 3.330166 2.153496 1.107289 2.175682 12 H 3.330178 3.859927 3.449459 2.175685 1.107289 13 H 3.047167 3.376705 3.032029 2.181152 1.112063 14 H 2.132223 3.446164 3.924372 3.494407 2.202462 6 7 8 9 10 6 C 0.000000 7 H 3.924370 0.000000 8 H 3.383737 2.507198 0.000000 9 H 2.132532 4.302450 2.458435 0.000000 10 H 3.032030 2.661471 3.999642 4.363855 0.000000 11 H 3.449453 2.436069 4.240247 4.943973 1.771300 12 H 2.153499 4.340209 4.943980 4.240264 2.368864 13 H 2.126746 3.865256 4.363854 3.999650 3.056853 14 H 1.086872 5.009572 4.302465 2.507221 3.865267 11 12 13 14 11 H 0.000000 12 H 2.643868 0.000000 13 H 2.368859 1.771301 0.000000 14 H 4.340206 2.436077 2.661463 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271169 -0.728043 0.080376 2 6 0 1.271305 0.727808 -0.080373 3 6 0 0.121089 1.418981 -0.048786 4 6 0 -1.202055 0.747976 0.184595 5 6 0 -1.202203 -0.747749 -0.184593 6 6 0 0.120812 -1.419009 0.048786 7 1 0 0.087891 2.499695 -0.159428 8 1 0 2.235711 1.208012 -0.226240 9 1 0 2.235489 -1.208426 0.226233 10 1 0 -1.462035 0.866230 1.259356 11 1 0 -2.001355 1.266422 -0.379694 12 1 0 -2.001606 -1.266040 0.379694 13 1 0 -1.462204 -0.865950 -1.259355 14 1 0 0.087408 -2.499721 0.159406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833738 5.0087311 2.6463160 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9115326428 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo\diene_min_pm6.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=893396. 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) = 0.310461590771E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60668 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42933 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22949 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166904 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257082 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856213 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856213 0.000000 14 H 0.000000 0.866054 Mulliken charges: 1 1 C -0.166903 2 C -0.166904 3 C -0.130146 4 C -0.257081 5 C -0.257082 6 C -0.130145 7 H 0.133946 8 H 0.141444 9 H 0.141443 10 H 0.143787 11 H 0.134954 12 H 0.134955 13 H 0.143787 14 H 0.133946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025459 2 C -0.025460 3 C 0.003800 4 C 0.021660 5 C 0.021660 6 C 0.003800 APT charges: 1 1 C -0.193158 2 C -0.193156 3 C -0.114422 4 C -0.292202 5 C -0.292205 6 C -0.114419 7 H 0.156621 8 H 0.161462 9 H 0.161461 10 H 0.141419 11 H 0.140280 12 H 0.140281 13 H 0.141418 14 H 0.156621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031697 2 C -0.031694 3 C 0.042199 4 C -0.010503 5 C -0.010505 6 C 0.042202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0001 Z= 0.0000 Tot= 0.7503 N-N= 1.329115326428D+02 E-N=-2.262875462067D+02 KE=-1.967729315502D+01 Exact polarizability: 58.333 0.000 57.144 0.000 -0.106 20.316 Approx polarizability: 45.761 0.000 38.548 0.000 -0.675 13.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8127 -1.7261 -0.3820 0.0159 0.0814 1.6678 Low frequencies --- 120.2200 268.2601 437.7862 Diagonal vibrational polarizability: 2.9429868 2.0002181 7.3823432 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 -- 120.2200 268.2601 437.7862 Red. masses -- 1.7159 2.1101 1.9536 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4877 0.3591 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.08 -0.01 0.01 0.12 -0.01 0.02 0.17 2 6 0.02 0.01 0.08 0.01 0.01 0.12 -0.01 -0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 0.01 0.12 4 6 -0.03 0.04 -0.14 0.03 0.00 0.05 0.00 0.01 0.00 5 6 -0.03 -0.04 0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 -0.01 -0.12 7 1 0.05 0.02 0.17 -0.04 -0.04 -0.49 0.03 0.02 0.21 8 1 0.03 0.03 0.23 0.03 0.00 0.18 -0.04 -0.08 -0.55 9 1 0.03 -0.03 -0.23 -0.03 0.00 0.18 -0.04 0.08 0.55 10 1 -0.28 0.25 -0.22 0.29 -0.03 0.12 -0.21 0.04 -0.06 11 1 0.12 -0.04 -0.42 -0.10 0.00 0.26 0.12 0.01 -0.18 12 1 0.12 0.04 0.42 0.10 0.00 0.26 0.12 -0.01 0.18 13 1 -0.28 -0.25 0.22 -0.29 -0.03 0.12 -0.21 -0.04 0.07 14 1 0.05 -0.02 -0.17 0.04 -0.04 -0.49 0.03 -0.02 -0.21 4 5 6 A A A Frequencies -- 493.9221 550.5364 711.6065 Red. masses -- 3.7274 5.9368 1.3251 Frc consts -- 0.5358 1.0602 0.3954 IR Inten -- 7.3198 0.5002 88.5027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 -0.02 -0.22 -0.03 -0.01 -0.07 0.05 0.02 2 6 0.15 0.14 -0.02 -0.22 0.03 0.01 0.07 0.05 0.02 3 6 0.11 0.05 0.03 0.00 0.37 -0.01 0.03 -0.03 0.01 4 6 0.17 -0.17 -0.06 0.19 0.05 -0.04 0.01 -0.03 0.06 5 6 -0.17 -0.17 -0.06 0.19 -0.05 0.04 -0.01 -0.03 0.06 6 6 -0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 -0.03 0.01 7 1 -0.05 0.06 0.26 0.06 0.36 0.12 -0.08 -0.07 -0.36 8 1 0.20 0.06 0.10 -0.09 -0.19 0.07 0.06 -0.01 -0.26 9 1 -0.20 0.06 0.10 -0.09 0.19 -0.07 -0.06 -0.01 -0.26 10 1 0.34 -0.31 0.02 0.23 0.01 -0.02 -0.30 0.19 -0.07 11 1 0.13 -0.05 0.12 0.05 -0.15 -0.02 0.19 -0.10 -0.30 12 1 -0.13 -0.05 0.12 0.05 0.15 0.02 -0.19 -0.10 -0.30 13 1 -0.34 -0.31 0.02 0.23 -0.01 0.02 0.30 0.19 -0.07 14 1 0.05 0.06 0.26 0.06 -0.36 -0.12 0.08 -0.07 -0.36 7 8 9 A A A Frequencies -- 794.9060 824.6490 897.5119 Red. masses -- 1.4094 1.2475 3.1171 Frc consts -- 0.5247 0.4998 1.4794 IR Inten -- 37.9413 1.2207 2.3219 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 2 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 3 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 4 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 5 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 6 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 7 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 8 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 9 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 10 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 11 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 12 1 0.02 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 13 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 14 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 10 11 12 A A A Frequencies -- 949.3539 952.7182 977.6617 Red. masses -- 1.3630 1.6762 2.3257 Frc consts -- 0.7238 0.8964 1.3098 IR Inten -- 0.9275 1.0233 6.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 -0.03 0.02 0.12 0.03 0.01 0.10 2 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 0.03 -0.01 -0.10 3 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 0.07 0.08 0.06 4 6 0.00 0.00 0.01 0.07 -0.06 0.06 -0.13 0.13 0.01 5 6 0.00 0.00 0.01 0.07 0.06 -0.06 -0.13 -0.13 -0.01 6 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 0.07 -0.08 -0.06 7 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 0.26 0.05 -0.29 8 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 0.13 -0.05 0.39 9 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 0.13 0.05 -0.39 10 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 11 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 -0.12 0.24 0.17 12 1 0.03 -0.09 -0.04 0.19 0.09 0.19 -0.12 -0.24 -0.17 13 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 14 1 -0.03 0.04 0.50 -0.12 0.04 0.03 0.26 -0.05 0.29 13 14 15 A A A Frequencies -- 1034.1221 1045.0784 1076.0838 Red. masses -- 2.1964 1.7768 2.4793 Frc consts -- 1.3839 1.1434 1.6915 IR Inten -- 1.4533 13.8522 1.8392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.05 -0.02 -0.01 -0.12 0.18 -0.04 2 6 -0.01 0.00 -0.05 0.05 -0.02 -0.01 -0.12 -0.18 0.04 3 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 -0.11 0.02 4 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 0.06 0.04 -0.01 5 6 0.04 0.06 0.16 0.13 -0.03 0.01 0.06 -0.04 0.01 6 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 0.11 -0.02 7 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 0.56 -0.10 -0.08 8 1 -0.05 0.11 0.08 0.22 -0.35 0.02 -0.08 -0.23 0.01 9 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 -0.08 0.23 -0.01 10 1 0.40 -0.09 -0.01 -0.10 -0.08 0.01 0.15 0.05 0.02 11 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 0.09 0.08 -0.01 12 1 -0.22 0.14 -0.16 0.34 -0.37 0.05 0.09 -0.08 0.01 13 1 0.40 0.09 0.01 0.10 -0.08 0.01 0.15 -0.05 -0.02 14 1 -0.21 0.08 0.34 -0.10 0.08 -0.03 0.56 0.10 0.08 16 17 18 A A A Frequencies -- 1132.1510 1146.9962 1174.0448 Red. masses -- 1.1553 1.1384 1.2086 Frc consts -- 0.8724 0.8824 0.9815 IR Inten -- 5.2735 2.0212 0.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 3 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 4 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 5 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 6 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 7 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 8 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 -0.28 0.57 -0.03 9 1 0.05 0.08 -0.02 0.05 0.13 -0.01 -0.28 -0.57 0.03 10 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 11 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 12 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.14 -0.22 0.01 13 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 14 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 19 20 21 A A A Frequencies -- 1202.5819 1210.6461 1262.4088 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1080 3.4169 16.8671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 -0.06 0.03 0.02 5 6 0.00 -0.01 0.01 0.00 0.03 0.02 0.06 0.03 0.02 6 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 7 1 0.57 0.01 -0.05 0.32 0.02 -0.02 -0.04 -0.01 0.00 8 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 0.01 -0.02 0.00 9 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 -0.01 -0.02 0.00 10 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 0.43 -0.21 0.16 11 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 0.20 -0.10 -0.43 12 1 0.05 -0.14 -0.04 -0.21 0.30 -0.02 -0.20 -0.10 -0.43 13 1 0.03 -0.10 0.01 -0.28 0.39 0.05 -0.43 -0.21 0.16 14 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 0.04 -0.01 0.00 22 23 24 A A A Frequencies -- 1266.2880 1301.6419 1311.5419 Red. masses -- 1.1003 2.5175 1.2959 Frc consts -- 1.0395 2.5130 1.3133 IR Inten -- 35.8608 11.1579 0.8674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 0.06 -0.01 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.06 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 0.01 4 6 0.05 -0.03 -0.02 0.10 0.23 0.00 -0.01 -0.04 -0.01 5 6 0.05 0.03 0.02 0.10 -0.23 0.00 0.01 -0.04 -0.01 6 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 0.01 7 1 0.00 0.00 0.00 -0.41 -0.06 0.06 0.40 0.00 -0.05 8 1 -0.02 0.03 0.00 0.12 -0.24 0.03 0.20 -0.41 0.03 9 1 -0.02 -0.03 0.00 0.12 0.24 -0.03 -0.20 -0.41 0.03 10 1 -0.36 0.30 -0.14 -0.21 -0.27 -0.03 0.11 0.18 0.01 11 1 -0.16 0.19 0.44 -0.19 -0.17 0.08 0.14 0.21 0.01 12 1 -0.16 -0.19 -0.44 -0.19 0.17 -0.08 -0.14 0.21 0.01 13 1 -0.36 -0.30 0.14 -0.21 0.27 0.03 -0.11 0.18 0.01 14 1 0.00 0.00 0.00 -0.41 0.06 -0.06 -0.40 0.00 -0.05 25 26 27 A A A Frequencies -- 1353.4318 1376.3611 1755.2219 Red. masses -- 1.9349 2.4286 9.2174 Frc consts -- 2.0882 2.7106 16.7311 IR Inten -- 16.8086 1.5719 4.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.02 0.20 -0.02 0.31 0.30 0.00 2 6 -0.02 0.04 0.00 -0.02 -0.20 0.02 0.31 -0.30 0.00 3 6 -0.08 -0.06 0.01 0.14 0.04 -0.02 -0.39 0.18 0.02 4 6 0.14 0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 5 6 -0.14 0.11 0.00 -0.04 0.00 -0.01 0.04 0.00 0.01 6 6 0.08 -0.06 0.01 0.14 -0.04 0.02 -0.39 -0.18 -0.02 7 1 0.04 -0.03 0.01 -0.52 -0.01 0.06 0.00 0.18 -0.03 8 1 0.13 -0.26 0.02 -0.23 0.29 -0.02 0.22 -0.04 -0.02 9 1 -0.13 -0.26 0.02 -0.23 -0.29 0.02 0.23 0.04 0.02 10 1 -0.14 -0.31 -0.01 -0.06 -0.07 -0.01 0.06 0.05 0.04 11 1 -0.20 -0.45 -0.09 -0.08 -0.10 0.00 0.10 0.14 -0.06 12 1 0.20 -0.45 -0.09 -0.08 0.10 0.00 0.10 -0.14 0.06 13 1 0.14 -0.31 -0.01 -0.06 0.07 0.01 0.06 -0.05 -0.04 14 1 -0.04 -0.03 0.01 -0.52 0.01 -0.06 0.00 -0.18 0.03 28 29 30 A A A Frequencies -- 1776.7418 2657.4562 2675.9241 Red. masses -- 9.0374 1.0776 1.0881 Frc consts -- 16.8090 4.4836 4.5905 IR Inten -- 3.3377 1.7782 78.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 5 6 0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 6 6 -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.05 -0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 11 1 -0.08 -0.09 0.07 0.32 -0.21 0.20 -0.36 0.23 -0.22 12 1 0.08 -0.09 0.07 0.32 0.21 -0.20 0.36 0.23 -0.22 13 1 0.05 -0.05 -0.03 -0.15 -0.06 -0.53 -0.15 -0.07 -0.49 14 1 0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 2737.0911 2738.0964 2748.4167 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6195 4.7585 IR Inten -- 16.5772 55.0340 80.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.03 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 5 6 0.03 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 7 1 0.00 0.06 -0.01 0.00 0.08 -0.01 -0.02 0.56 -0.06 8 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 0.05 9 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 0.05 10 1 0.11 -0.04 -0.46 0.10 -0.04 -0.42 0.00 0.00 0.02 11 1 0.37 -0.24 0.27 0.39 -0.25 0.29 -0.04 0.02 -0.03 12 1 -0.37 -0.24 0.27 0.39 0.25 -0.28 0.04 0.02 -0.03 13 1 -0.11 -0.04 -0.46 0.10 0.04 0.42 0.00 0.00 0.02 14 1 0.00 0.06 -0.01 0.00 -0.08 0.01 0.02 0.57 -0.06 34 35 36 A A A Frequencies -- 2751.9801 2759.9965 2769.2039 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 69.9582 92.9279 68.2025 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 2 6 0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 3 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 7 1 -0.02 0.61 -0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 8 1 -0.31 -0.15 0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 9 1 -0.31 0.15 -0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 11 1 -0.04 0.02 -0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 12 1 -0.04 -0.02 0.03 0.03 0.02 -0.02 -0.04 -0.03 0.03 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 14 1 -0.02 -0.60 0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02823 360.31904 681.98250 X 1.00000 -0.00011 0.00000 Y 0.00011 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08337 5.00873 2.64632 Zero-point vibrational energy 300517.7 (Joules/Mol) 71.82546 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.97 385.97 629.88 710.64 792.10 (Kelvin) 1023.84 1143.69 1186.48 1291.32 1365.91 1370.75 1406.64 1487.87 1503.63 1548.24 1628.91 1650.27 1689.19 1730.24 1741.85 1816.32 1821.90 1872.77 1887.01 1947.28 1980.27 2525.37 2556.33 3823.48 3850.05 3938.06 3939.51 3954.35 3959.48 3971.01 3984.26 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085829 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.545 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332408D-39 -39.478328 -90.902210 Total V=0 0.147923D+14 13.170035 30.325126 Vib (Bot) 0.111651D-51 -51.952136 -119.624214 Vib (Bot) 1 0.169978D+01 0.230392 0.530497 Vib (Bot) 2 0.721063D+00 -0.142027 -0.327028 Vib (Bot) 3 0.395571D+00 -0.402776 -0.927426 Vib (Bot) 4 0.334542D+00 -0.475550 -1.094993 Vib (Bot) 5 0.284907D+00 -0.545297 -1.255592 Vib (V=0) 0.496852D+01 0.696227 1.603122 Vib (V=0) 1 0.227179D+01 0.356368 0.820568 Vib (V=0) 2 0.137746D+01 0.139078 0.320240 Vib (V=0) 3 0.113755D+01 0.055972 0.128881 Vib (V=0) 4 0.110160D+01 0.042023 0.096760 Vib (V=0) 5 0.107548D+01 0.031601 0.072763 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105732D+06 5.024208 11.568667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012830 0.000013857 0.000007782 2 6 0.000002160 0.000001032 0.000001918 3 6 0.000004137 0.000003299 -0.000000028 4 6 -0.000004031 -0.000004826 0.000007635 5 6 0.000004462 0.000001717 -0.000008757 6 6 0.000004437 -0.000010705 -0.000006667 7 1 0.000000143 0.000000287 0.000000126 8 1 0.000002112 -0.000000762 -0.000001960 9 1 -0.000002285 -0.000000576 0.000001582 10 1 0.000001700 -0.000000699 -0.000004565 11 1 0.000004454 0.000002610 -0.000002176 12 1 -0.000004212 -0.000000592 0.000003144 13 1 -0.000001938 -0.000003934 0.000002010 14 1 0.000001689 -0.000000706 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013857 RMS 0.000004776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017596 RMS 0.000002867 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 --- 0.00097 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03563 Eigenvalues --- 0.03940 0.07337 0.07927 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24753 0.25234 0.25330 Eigenvalues --- 0.25400 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34110 0.37319 0.39321 0.42065 0.67509 Eigenvalues --- 0.72974 Angle between quadratic step and forces= 79.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00001 0.00000 0.00002 0.00002 2.76790 R2 2.53657 -0.00002 0.00000 -0.00003 -0.00003 2.53654 R3 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 R4 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R5 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 R6 2.83800 0.00000 0.00000 0.00001 0.00001 2.83801 R7 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R8 2.91134 0.00000 0.00000 -0.00001 -0.00001 2.91133 R9 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 R10 2.09247 0.00000 0.00000 0.00002 0.00002 2.09249 R11 2.83800 0.00000 0.00000 0.00001 0.00001 2.83801 R12 2.09247 0.00000 0.00000 0.00002 0.00002 2.09249 R13 2.10149 0.00000 0.00000 -0.00002 -0.00002 2.10148 R14 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 A1 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A2 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A3 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A4 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A5 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A6 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A7 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A8 2.13624 0.00000 0.00000 0.00001 0.00001 2.13625 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A11 1.88456 0.00000 0.00000 -0.00002 -0.00002 1.88455 A12 1.92579 0.00000 0.00000 -0.00003 -0.00003 1.92577 A13 1.91221 0.00000 0.00000 0.00003 0.00003 1.91224 A14 1.90962 0.00000 0.00000 0.00003 0.00003 1.90965 A15 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.90962 0.00000 0.00000 0.00002 0.00002 1.90965 A18 1.91220 0.00000 0.00000 0.00004 0.00004 1.91224 A19 1.92580 0.00000 0.00000 -0.00003 -0.00003 1.92577 A20 1.88456 0.00000 0.00000 -0.00002 -0.00002 1.88455 A21 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A22 2.12769 0.00000 0.00000 -0.00002 -0.00002 2.12768 A23 2.13624 0.00000 0.00000 0.00001 0.00001 2.13625 A24 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 D1 0.18592 0.00000 0.00000 0.00004 0.00004 0.18596 D2 -2.95324 0.00000 0.00000 0.00005 0.00005 -2.95318 D3 -2.95325 0.00000 0.00000 0.00007 0.00007 -2.95318 D4 0.19078 0.00000 0.00000 0.00008 0.00008 0.19086 D5 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D6 3.13557 0.00000 0.00000 0.00002 0.00002 3.13560 D7 -3.11684 0.00000 0.00000 -0.00002 -0.00002 -3.11686 D8 -0.00858 0.00000 0.00000 0.00000 0.00000 -0.00858 D9 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D10 3.13559 0.00000 0.00000 0.00000 0.00000 3.13560 D11 -3.11685 0.00000 0.00000 -0.00001 -0.00001 -3.11686 D12 -0.00857 0.00000 0.00000 -0.00001 -0.00001 -0.00858 D13 -0.40861 0.00000 0.00000 -0.00009 -0.00009 -0.40870 D14 1.71332 0.00000 0.00000 -0.00008 -0.00008 1.71324 D15 -2.55737 0.00000 0.00000 -0.00010 -0.00010 -2.55746 D16 2.76419 0.00000 0.00000 -0.00009 -0.00009 2.76410 D17 -1.39707 0.00000 0.00000 -0.00007 -0.00007 -1.39714 D18 0.61543 0.00000 0.00000 -0.00009 -0.00009 0.61534 D19 0.56969 0.00000 0.00000 0.00014 0.00014 0.56983 D20 2.72733 0.00000 0.00000 0.00011 0.00011 2.72744 D21 -1.53668 0.00000 0.00000 0.00014 0.00014 -1.53653 D22 -1.53668 0.00000 0.00000 0.00015 0.00015 -1.53653 D23 0.62096 0.00000 0.00000 0.00012 0.00012 0.62108 D24 2.64013 0.00000 0.00000 0.00016 0.00016 2.64029 D25 2.72733 0.00000 0.00000 0.00011 0.00011 2.72744 D26 -1.39822 0.00000 0.00000 0.00008 0.00008 -1.39814 D27 0.62096 0.00000 0.00000 0.00012 0.00012 0.62108 D28 -0.40860 0.00000 0.00000 -0.00010 -0.00010 -0.40870 D29 2.76422 0.00000 0.00000 -0.00011 -0.00011 2.76410 D30 -2.55736 0.00000 0.00000 -0.00010 -0.00010 -2.55746 D31 0.61545 0.00000 0.00000 -0.00011 -0.00011 0.61534 D32 1.71332 0.00000 0.00000 -0.00008 -0.00008 1.71324 D33 -1.39705 0.00000 0.00000 -0.00009 -0.00009 -1.39714 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.144082D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6073 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.99 -DE/DX = 0.0 ! ! A3 A(6,1,9) 122.4025 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6074 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9901 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9081 -DE/DX = 0.0 ! ! A8 A(2,3,7) 122.3973 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.6693 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3674 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9776 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.3398 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5613 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.4132 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9009 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3671 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.4134 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5612 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.34 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9776 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.9009 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9078 -DE/DX = 0.0 ! ! A23 A(1,6,14) 122.3976 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.6693 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6526 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2079 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -169.2087 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 10.9308 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5646 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.655 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -178.5818 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.4914 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5649 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.6563 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5824 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.4909 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.4114 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.166 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -146.5263 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 158.3765 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -80.0461 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 35.2616 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6408 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 156.2646 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0452 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.0455 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 35.5782 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.2685 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 156.2644 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -80.1119 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 35.5784 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.411 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 158.3779 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -146.5261 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 35.2628 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.166 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -80.045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H8|PS4615|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.7361699011,-0.8906976175,0.2202884975|C,-1.34 71095853,-0.6759685483,-0.191713061|C,-0.6642108027,0.3960365552,0.239 7584624|C,-1.2700459844,1.396901676,1.1813840175|C,-2.8100037795,1.418 6573799,1.1420247507|C,-3.4175746329,0.0753352415,0.8560721125|H,0.368 7765036,0.580994458,-0.0431120814|H,-0.9090871395,-1.4173317221,-0.855 3917663|H,-3.1754528674,-1.8579541782,-0.0107962164|H,-0.9273222201,1. 1512643596,2.2104068435|H,-0.8820243731,2.4114690725,0.9664872261|H,-3 .1969765111,1.8203535501,2.0985713628|H,-3.152383162,2.1249375047,0.35 42244022|H,-4.4505265245,-0.0506112114,1.1698214499||Version=EM64W-G09 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6,0.00607218,0.04856366,0.00927874,-0.05481235,-0.00022556,0.00045822, -0.00065517,-0.00009549,0.00018728,-0.00029392,-0.00058943,0.00054311, -0.00214812,-0.00026767,-0.00005432,0.00009382,0.00013484,0.00001259,0 .00003975,-0.00050266,-0.00033789,0.00040010,-0.00024852,-0.00014020,- 0.00006961,-0.06971096,0.00292503,0.04830989||0.00001283,-0.00001386,- 0.00000778,-0.00000216,-0.00000103,-0.00000192,-0.00000414,-0.00000330 ,0.00000003,0.00000403,0.00000483,-0.00000763,-0.00000446,-0.00000172, 0.00000876,-0.00000444,0.00001071,0.00000667,-0.00000014,-0.00000029,- 0.00000013,-0.00000211,0.00000076,0.00000196,0.00000228,0.00000058,-0. 00000158,-0.00000170,0.00000070,0.00000456,-0.00000445,-0.00000261,0.0 0000218,0.00000421,0.00000059,-0.00000314,0.00000194,0.00000393,-0.000 00201,-0.00000169,0.00000071,0.00000004|||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:03:56 2018.