Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7668. 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 28-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadie ne_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ cyclohexadiene pm6 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.0175 -0.18817 0. C -2.5024 -0.18817 0. C -1.95046 1.22291 0. C -2.50013 2.02745 1.16066 C -4.01525 2.02811 1.16017 C -4.56805 0.61749 1.15888 H -0.83187 1.18892 0.06271 H -2.12985 -0.7338 0.90656 H -2.1271 -0.73803 -0.90191 H -4.3931 -1.24239 0.0635 H -2.1241 3.08158 1.09867 H -4.39057 2.57754 2.06229 H -5.6866 0.65255 1.09394 H -2.21908 1.72854 -0.96455 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(1,10) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.1218 estimate D2E/DX2 ! ! R6 R(2,9) 1.121 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,7) 1.1209 estimate D2E/DX2 ! ! R9 R(3,14) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.121 estimate D2E/DX2 ! ! R14 R(6,13) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.4252 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A15 A(7,3,14) 107.5042 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A21 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 109.5686 estimate D2E/DX2 ! ! A24 A(5,6,13) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -55.5104 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 62.0781 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 176.4253 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D10 D(10,1,6,13) -62.2133 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 173.1966 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 55.6092 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 62.0853 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -55.5543 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -62.0395 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -176.4932 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 62.1326 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 -4.017501 -0.188168 0.000000 2 6 0 -2.502395 -0.188168 0.000000 3 6 0 -1.950464 1.222910 0.000000 4 6 0 -2.500127 2.027447 1.160661 5 6 0 -4.015252 2.028108 1.160172 6 6 0 -4.568052 0.617487 1.158876 7 1 0 -0.831865 1.188919 0.062714 8 1 0 -2.129846 -0.733802 0.906562 9 1 0 -2.127101 -0.738027 -0.901910 10 1 0 -4.393098 -1.242388 0.063502 11 1 0 -2.124104 3.081584 1.098666 12 1 0 -4.390572 2.577536 2.062286 13 1 0 -5.686600 0.652548 1.093938 14 1 0 -2.219082 1.728543 -0.964546 --------------------------------------------------------------------- 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 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.120931 2.165680 3.471050 3.934326 3.470100 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 2.165501 3.470254 3.934555 3.471082 2.165631 14 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.165546 4.312034 2.468141 2.514188 0.000000 11 H 3.471063 2.515007 3.820223 4.311814 4.991656 12 H 2.165512 4.311721 4.172714 4.990262 4.311260 13 H 1.120980 4.991950 3.821986 4.311281 2.515100 14 H 3.355745 1.808543 3.093889 2.469079 3.822258 11 12 13 14 11 H 0.000000 12 H 2.513863 0.000000 13 H 4.311800 2.514551 0.000000 14 H 2.469126 3.820716 4.173584 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 0.079744 -1.433772 0.285063 2 6 0 -1.180456 -0.746634 -0.199997 3 6 0 -1.201515 0.714487 0.200566 4 6 0 0.039596 1.435142 -0.286097 5 6 0 1.299792 0.748445 0.199656 6 6 0 1.321119 -0.712991 -0.199334 7 1 0 -2.113605 1.207740 -0.225045 8 1 0 -1.242456 -0.827486 -1.317128 9 1 0 -2.078391 -1.265507 0.225579 10 1 0 0.094134 -2.493415 -0.080227 11 1 0 0.025519 2.495270 0.077734 12 1 0 2.197709 1.266986 -0.226262 13 1 0 2.232475 -1.205838 0.228599 14 1 0 -1.265064 0.794183 1.317607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9234215 4.8224784 2.6280167 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 131.4906229734 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) = 0.196353486174 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.91727 -0.91197 -0.75500 -0.73437 Alpha occ. eigenvalues -- -0.60749 -0.60092 -0.54748 -0.48869 -0.47757 Alpha occ. eigenvalues -- -0.47683 -0.46663 -0.40606 -0.40232 -0.39155 Alpha occ. eigenvalues -- -0.31125 Alpha virt. eigenvalues -- -0.02393 0.03268 0.14707 0.15295 0.16609 Alpha virt. eigenvalues -- 0.17157 0.17591 0.19145 0.20642 0.20751 Alpha virt. eigenvalues -- 0.21431 0.21846 0.22497 0.22718 0.22880 Alpha virt. eigenvalues -- 0.23026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.084072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.284602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.284490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084329 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162759 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 0.864869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846220 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864866 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.882473 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.882538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875016 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 0.874846 0.000000 14 H 0.000000 0.846286 Mulliken charges: 1 1 C -0.084072 2 C -0.284602 3 C -0.284490 4 C -0.084329 5 C -0.162636 6 C -0.162759 7 H 0.135131 8 H 0.153780 9 H 0.135134 10 H 0.117527 11 H 0.117462 12 H 0.124984 13 H 0.125154 14 H 0.153714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033455 2 C 0.004312 3 C 0.004355 4 C 0.033133 5 C -0.037651 6 C -0.037605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8669 Y= -0.0132 Z= 0.0015 Tot= 0.8670 N-N= 1.314906229734D+02 E-N=-2.241997078579D+02 KE=-1.929577708865D+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 -0.005533338 0.005235322 0.157455607 2 6 -0.009656081 -0.005108692 -0.025904276 3 6 0.018709113 0.001429273 0.020880209 4 6 -0.125250153 0.045879963 -0.084223637 5 6 0.118802663 -0.071817281 0.103707894 6 6 0.002352397 0.024709730 -0.171627193 7 1 -0.005567948 0.001084518 -0.002760484 8 1 -0.003933005 0.000201892 -0.004971575 9 1 -0.000485629 0.001278965 0.006165582 10 1 -0.006060915 0.016195390 -0.023280100 11 1 0.006972712 -0.016610127 0.022707005 12 1 -0.006248150 0.008592548 -0.026752195 13 1 0.013618197 -0.011504304 0.022689173 14 1 0.002280138 0.000432802 0.005913990 ------------------------------------------------------------------- Cartesian Forces: Max 0.171627193 RMS 0.052307828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105576396 RMS 0.021790151 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 0.01211 0.01989 0.02409 Eigenvalues --- 0.03033 0.03625 0.04132 0.04654 0.05604 Eigenvalues --- 0.06200 0.07584 0.08803 0.08962 0.09175 Eigenvalues --- 0.09198 0.11844 0.11958 0.12531 0.16621 Eigenvalues --- 0.16833 0.22878 0.29535 0.29541 0.29684 Eigenvalues --- 0.30833 0.30841 0.30842 0.31385 0.31394 Eigenvalues --- 0.31463 0.31465 0.31467 0.31470 0.31472 Eigenvalues --- 0.31476 RFO step: Lambda=-1.11816617D-01 EMin= 8.16656031D-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)= 0.03551152 RMS(Int)= 0.00328874 Iteration 2 RMS(Cart)= 0.00364093 RMS(Int)= 0.00168288 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00168286 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.01137 0.00000 -0.01583 -0.01563 2.84750 R2 2.86291 -0.10544 0.00000 -0.16645 -0.16660 2.69630 R3 2.11825 -0.01452 0.00000 -0.02233 -0.02233 2.09592 R4 2.86327 0.01177 0.00000 0.01892 0.01834 2.88161 R5 2.11983 -0.00542 0.00000 -0.00835 -0.00835 2.11148 R6 2.11838 -0.00575 0.00000 -0.00884 -0.00884 2.10953 R7 2.86376 -0.01148 0.00000 -0.01598 -0.01579 2.84797 R8 2.11814 -0.00574 0.00000 -0.00883 -0.00883 2.10931 R9 2.11967 -0.00544 0.00000 -0.00837 -0.00837 2.11130 R10 2.86317 -0.10558 0.00000 -0.16671 -0.16686 2.69631 R11 2.11821 -0.01454 0.00000 -0.02235 -0.02235 2.09586 R12 2.86307 -0.03706 0.00000 -0.05839 -0.05790 2.80517 R13 2.11830 -0.01523 0.00000 -0.02342 -0.02342 2.09489 R14 2.11834 -0.01526 0.00000 -0.02347 -0.02347 2.09487 A1 1.94271 0.00985 0.00000 0.03993 0.03684 1.97955 A2 1.91248 0.01119 0.00000 0.04224 0.03970 1.95218 A3 1.91244 0.00426 0.00000 0.03033 0.02828 1.94072 A4 1.94364 -0.01288 0.00000 -0.01293 -0.01401 1.92964 A5 1.90933 -0.00280 0.00000 -0.01426 -0.01375 1.89559 A6 1.91217 0.00924 0.00000 0.01723 0.01743 1.92960 A7 1.90923 0.00669 0.00000 0.00901 0.00872 1.91795 A8 1.91225 0.00307 0.00000 0.00610 0.00683 1.91908 A9 1.87595 -0.00297 0.00000 -0.00489 -0.00501 1.87094 A10 1.94153 -0.01267 0.00000 -0.01240 -0.01347 1.92806 A11 1.91271 0.00297 0.00000 0.00589 0.00662 1.91933 A12 1.90983 0.00666 0.00000 0.00892 0.00863 1.91846 A13 1.91264 0.00918 0.00000 0.01709 0.01729 1.92992 A14 1.90967 -0.00286 0.00000 -0.01440 -0.01388 1.89579 A15 1.87630 -0.00295 0.00000 -0.00488 -0.00500 1.87130 A16 1.94195 0.00994 0.00000 0.04017 0.03706 1.97901 A17 1.91265 0.01123 0.00000 0.04235 0.03980 1.95245 A18 1.91244 0.00420 0.00000 0.03024 0.02819 1.94063 A19 1.94385 0.02470 0.00000 0.06592 0.06180 2.00565 A20 1.91216 0.00706 0.00000 0.04700 0.04302 1.95518 A21 1.91227 0.00694 0.00000 0.04063 0.03528 1.94755 A22 1.94248 0.02482 0.00000 0.06624 0.06213 2.00461 A23 1.91233 0.00708 0.00000 0.04709 0.04309 1.95542 A24 1.91241 0.00688 0.00000 0.04054 0.03517 1.94757 D1 -0.96330 0.00993 0.00000 0.04977 0.05101 -0.91229 D2 1.14929 0.00812 0.00000 0.04317 0.04406 1.19335 D3 -3.08159 0.00827 0.00000 0.03894 0.03994 -3.04165 D4 -3.08143 -0.00940 0.00000 -0.04293 -0.04292 -3.12435 D5 -0.96884 -0.01121 0.00000 -0.04953 -0.04987 -1.01871 D6 1.08347 -0.01106 0.00000 -0.05376 -0.05399 1.02948 D7 0.96137 -0.02945 0.00000 -0.11965 -0.12022 0.84114 D8 3.07920 0.00018 0.00000 0.00627 0.00782 3.08703 D9 3.07952 -0.00608 0.00000 -0.02000 -0.02030 3.05922 D10 -1.08583 0.02355 0.00000 0.10592 0.10774 -0.97808 D11 0.96442 -0.01160 0.00000 -0.03710 -0.03707 0.92735 D12 3.08217 -0.00635 0.00000 -0.01978 -0.01978 3.06239 D13 -1.14768 -0.00428 0.00000 -0.01702 -0.01681 -1.16449 D14 -1.14823 -0.00424 0.00000 -0.01689 -0.01668 -1.16491 D15 0.96952 0.00101 0.00000 0.00043 0.00062 0.97013 D16 3.02285 0.00308 0.00000 0.00319 0.00359 3.02644 D17 3.08266 -0.00635 0.00000 -0.01979 -0.01979 3.06287 D18 -1.08277 -0.00109 0.00000 -0.00247 -0.00250 -1.08527 D19 0.97056 0.00098 0.00000 0.00029 0.00048 0.97104 D20 -0.96406 0.00986 0.00000 0.04963 0.05088 -0.91318 D21 -3.08180 -0.00946 0.00000 -0.04310 -0.04309 -3.12489 D22 -3.08185 0.00824 0.00000 0.03885 0.03985 -3.04200 D23 1.08359 -0.01109 0.00000 -0.05388 -0.05411 1.02948 D24 1.14814 0.00812 0.00000 0.04322 0.04411 1.19225 D25 -0.96960 -0.01120 0.00000 -0.04951 -0.04985 -1.01946 D26 0.96409 -0.02959 0.00000 -0.12014 -0.12069 0.84340 D27 3.08253 0.00008 0.00000 0.00587 0.00742 3.08995 D28 3.08195 -0.00616 0.00000 -0.02035 -0.02064 3.06132 D29 -1.08279 0.02351 0.00000 0.10566 0.10747 -0.97532 D30 -0.96260 0.03222 0.00000 0.14756 0.15060 -0.81199 D31 -3.08039 0.00247 0.00000 0.01780 0.01860 -3.06179 D32 -3.08097 0.00248 0.00000 0.01783 0.01864 -3.06234 D33 1.08442 -0.02727 0.00000 -0.11192 -0.11336 0.97106 Item Value Threshold Converged? Maximum Force 0.105576 0.000450 NO RMS Force 0.021790 0.000300 NO Maximum Displacement 0.133248 0.001800 NO RMS Displacement 0.037356 0.001200 NO Predicted change in Energy=-6.097219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.009073 -0.182717 0.045389 2 6 0 -2.502641 -0.193299 0.012171 3 6 0 -1.957420 1.230637 -0.008135 4 6 0 -2.534904 2.032387 1.129844 5 6 0 -3.959840 1.987862 1.188227 6 6 0 -4.547645 0.628434 1.088364 7 1 0 -0.842897 1.212952 0.050373 8 1 0 -2.129779 -0.730240 0.918335 9 1 0 -2.134140 -0.755106 -0.879311 10 1 0 -4.428481 -1.208946 0.078363 11 1 0 -2.166289 3.078416 1.126998 12 1 0 -4.357537 2.540925 2.062801 13 1 0 -5.655200 0.664217 1.057643 14 1 0 -2.230219 1.729009 -0.970139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506835 0.000000 3 C 2.491930 1.524885 0.000000 4 C 2.873308 2.490765 1.507079 0.000000 5 C 2.453552 2.874718 2.452419 1.426826 0.000000 6 C 1.426822 2.452647 2.876496 2.454370 1.484431 7 H 3.460143 2.175720 1.116198 2.167861 3.407423 8 H 2.143260 1.117347 2.175567 2.800173 3.287864 9 H 2.167504 1.116316 2.175627 3.459398 3.889958 10 H 1.109115 2.178251 3.473498 3.898395 3.416285 11 H 3.898809 3.472764 2.178633 1.109082 2.099971 12 H 3.407286 3.888663 3.430188 2.109741 1.108567 13 H 2.109902 3.430302 3.889768 3.407836 2.154840 14 H 2.801841 2.175872 1.117250 2.143549 2.777974 6 7 8 9 10 6 C 0.000000 7 H 3.891562 0.000000 8 H 2.778666 2.487050 0.000000 9 H 3.407483 2.530785 1.797823 0.000000 10 H 2.100063 4.326984 2.493742 2.527274 0.000000 11 H 3.416835 2.527933 3.814542 4.326915 4.959699 12 H 2.154830 4.262167 4.119858 4.946042 4.243178 13 H 1.108558 4.947117 3.793747 4.261940 2.443883 14 H 3.289250 1.797894 3.102310 2.487631 3.816188 11 12 13 14 11 H 0.000000 12 H 2.442578 0.000000 13 H 4.243308 2.493252 0.000000 14 H 2.494588 3.792547 4.120215 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 0.109605 -1.412343 0.253148 2 6 0 -1.165893 -0.756263 -0.208602 3 6 0 -1.195554 0.709998 0.209099 4 6 0 0.053204 1.415293 -0.253989 5 6 0 1.255426 0.754144 0.137642 6 6 0 1.285169 -0.704281 -0.137392 7 1 0 -2.104107 1.206773 -0.207607 8 1 0 -1.225107 -0.835755 -1.321543 9 1 0 -2.053925 -1.289139 0.208055 10 1 0 0.161483 -2.476516 -0.055044 11 1 0 0.063578 2.481044 0.052817 12 1 0 2.157391 1.262394 -0.258668 13 1 0 2.206181 -1.175694 0.260613 14 1 0 -1.257232 0.787600 1.321942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0382605 5.0262033 2.6981576 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 132.7224933576 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001182 0.000015 -0.003001 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) = 0.134120725356 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000805117 -0.010252739 0.116714009 2 6 -0.002144970 -0.002195242 -0.024750996 3 6 0.019076843 -0.004536612 0.015313633 4 6 -0.083512365 0.042598849 -0.070394589 5 6 0.079023077 -0.050172408 0.089863439 6 6 -0.013114967 0.024573719 -0.126831709 7 1 -0.004109547 0.000392939 -0.001839355 8 1 -0.001378292 0.000016173 -0.003187643 9 1 -0.000300980 0.001341794 0.004323252 10 1 -0.004540902 0.008754984 -0.023677588 11 1 0.011810669 -0.011623972 0.019553526 12 1 -0.009383542 0.010626505 -0.019482203 13 1 0.005834568 -0.009285843 0.021526022 14 1 0.001935292 -0.000238148 0.002870202 ------------------------------------------------------------------- Cartesian Forces: Max 0.126831709 RMS 0.039326769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055234692 RMS 0.013358649 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 1.3552D+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 --- 0.00792 0.00867 0.01017 0.01674 0.01986 Eigenvalues --- 0.02488 0.02585 0.03947 0.04529 0.05624 Eigenvalues --- 0.06228 0.08006 0.09055 0.09094 0.09437 Eigenvalues --- 0.09688 0.12449 0.12483 0.12886 0.16942 Eigenvalues --- 0.17418 0.22700 0.27816 0.29590 0.29673 Eigenvalues --- 0.30549 0.30838 0.31383 0.31392 0.31422 Eigenvalues --- 0.31446 0.31466 0.31468 0.31471 0.31472 Eigenvalues --- 0.35562 RFO step: Lambda=-2.37684334D-02 EMin= 7.92450107D-03 Quartic linear search produced a step of 1.23833. Iteration 1 RMS(Cart)= 0.04146825 RMS(Int)= 0.03300429 Iteration 2 RMS(Cart)= 0.01784634 RMS(Int)= 0.01219932 Iteration 3 RMS(Cart)= 0.00086731 RMS(Int)= 0.01217323 Iteration 4 RMS(Cart)= 0.00000691 RMS(Int)= 0.01217323 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01217323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84750 -0.00088 -0.01936 0.03681 0.01927 2.86678 R2 2.69630 -0.05518 -0.20631 0.04982 -0.15706 2.53925 R3 2.09592 -0.00709 -0.02765 0.00975 -0.01790 2.07802 R4 2.88161 0.00856 0.02271 0.00844 0.02654 2.90815 R5 2.11148 -0.00305 -0.01035 0.00116 -0.00919 2.10229 R6 2.10953 -0.00423 -0.01095 -0.00484 -0.01579 2.09374 R7 2.84797 -0.00097 -0.01955 0.03673 0.01897 2.86694 R8 2.10931 -0.00421 -0.01094 -0.00473 -0.01567 2.09364 R9 2.11130 -0.00305 -0.01037 0.00123 -0.00914 2.10215 R10 2.69631 -0.05523 -0.20663 0.05005 -0.15718 2.53913 R11 2.09586 -0.00709 -0.02768 0.00981 -0.01787 2.07799 R12 2.80517 -0.01199 -0.07170 0.06450 -0.00505 2.80012 R13 2.09489 -0.00670 -0.02900 0.01469 -0.01430 2.08058 R14 2.09487 -0.00673 -0.02907 0.01469 -0.01438 2.08049 A1 1.97955 0.00781 0.04562 0.05404 0.07809 2.05764 A2 1.95218 0.00593 0.04916 0.02040 0.04277 1.99495 A3 1.94072 0.00594 0.03502 0.09116 0.10909 2.04981 A4 1.92964 -0.00672 -0.01734 0.01786 -0.00403 1.92561 A5 1.89559 -0.00260 -0.01702 -0.00200 -0.01498 1.88060 A6 1.92960 0.00661 0.02158 0.00940 0.02982 1.95942 A7 1.91795 0.00364 0.01080 -0.00728 0.00076 1.91871 A8 1.91908 0.00103 0.00846 -0.01373 -0.00053 1.91856 A9 1.87094 -0.00179 -0.00621 -0.00495 -0.01166 1.85928 A10 1.92806 -0.00657 -0.01668 0.01821 -0.00295 1.92511 A11 1.91933 0.00096 0.00820 -0.01373 -0.00077 1.91856 A12 1.91846 0.00362 0.01069 -0.00742 0.00046 1.91892 A13 1.92992 0.00656 0.02140 0.00935 0.02956 1.95948 A14 1.89579 -0.00264 -0.01719 -0.00209 -0.01525 1.88053 A15 1.87130 -0.00177 -0.00619 -0.00501 -0.01169 1.85961 A16 1.97901 0.00787 0.04589 0.05424 0.07843 2.05744 A17 1.95245 0.00596 0.04928 0.02034 0.04273 1.99517 A18 1.94063 0.00590 0.03491 0.09140 0.10920 2.04983 A19 2.00565 0.01426 0.07653 0.03536 0.08079 2.08644 A20 1.95518 0.00833 0.05327 0.09524 0.12127 2.07645 A21 1.94755 0.00387 0.04369 0.04133 0.04740 1.99494 A22 2.00461 0.01436 0.07693 0.03562 0.08149 2.08610 A23 1.95542 0.00833 0.05336 0.09511 0.12114 2.07656 A24 1.94757 0.00383 0.04355 0.04147 0.04731 1.99488 D1 -0.91229 0.00964 0.06317 0.07190 0.14175 -0.77053 D2 1.19335 0.00835 0.05456 0.07262 0.13093 1.32428 D3 -3.04165 0.00842 0.04946 0.07082 0.12463 -2.91702 D4 -3.12435 -0.00988 -0.05315 -0.11428 -0.16323 2.99561 D5 -1.01871 -0.01117 -0.06176 -0.11356 -0.17406 -1.19277 D6 1.02948 -0.01111 -0.06686 -0.11536 -0.18035 0.84912 D7 0.84114 -0.02468 -0.14888 -0.16427 -0.31741 0.52374 D8 3.08703 0.00116 0.00969 0.01341 0.03156 3.11858 D9 3.05922 -0.00530 -0.02514 -0.01634 -0.03802 3.02120 D10 -0.97808 0.02054 0.13342 0.16133 0.31094 -0.66714 D11 0.92735 -0.00940 -0.04591 -0.03905 -0.08177 0.84557 D12 3.06239 -0.00487 -0.02449 -0.02438 -0.04693 3.01546 D13 -1.16449 -0.00429 -0.02081 -0.04323 -0.06137 -1.22586 D14 -1.16491 -0.00426 -0.02065 -0.04321 -0.06121 -1.22612 D15 0.97013 0.00027 0.00076 -0.02853 -0.02637 0.94377 D16 3.02644 0.00086 0.00445 -0.04739 -0.04081 2.98563 D17 3.06287 -0.00487 -0.02451 -0.02455 -0.04715 3.01573 D18 -1.08527 -0.00034 -0.00309 -0.00987 -0.01230 -1.09757 D19 0.97104 0.00024 0.00059 -0.02873 -0.02674 0.94430 D20 -0.91318 0.00961 0.06301 0.07209 0.14191 -0.77127 D21 -3.12489 -0.00993 -0.05335 -0.11445 -0.16351 2.99479 D22 -3.04200 0.00840 0.04935 0.07083 0.12456 -2.91744 D23 1.02948 -0.01114 -0.06701 -0.11572 -0.18086 0.84862 D24 1.19225 0.00836 0.05463 0.07279 0.13121 1.32346 D25 -1.01946 -0.01118 -0.06173 -0.11375 -0.17421 -1.19366 D26 0.84340 -0.02479 -0.14945 -0.16500 -0.31859 0.52481 D27 3.08995 0.00106 0.00919 0.01267 0.03033 3.12027 D28 3.06132 -0.00537 -0.02555 -0.01694 -0.03889 3.02242 D29 -0.97532 0.02048 0.13309 0.16073 0.31002 -0.66530 D30 -0.81199 0.03060 0.18649 0.22577 0.42054 -0.39145 D31 -3.06179 0.00267 0.02304 0.02214 0.05121 -3.01057 D32 -3.06234 0.00267 0.02308 0.02203 0.05123 -3.01111 D33 0.97106 -0.02526 -0.14038 -0.18160 -0.31810 0.65296 Item Value Threshold Converged? Maximum Force 0.055235 0.000450 NO RMS Force 0.013359 0.000300 NO Maximum Displacement 0.191248 0.001800 NO RMS Displacement 0.052778 0.001200 NO Predicted change in Energy=-7.911403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001448 -0.206781 0.130960 2 6 0 -2.488013 -0.206098 0.026525 3 6 0 -1.956713 1.237062 -0.030953 4 6 0 -2.585090 2.073450 1.067794 5 6 0 -3.906972 1.949114 1.274093 6 6 0 -4.572891 0.656893 0.987160 7 1 0 -0.850176 1.234509 0.024088 8 1 0 -2.085744 -0.722833 0.925854 9 1 0 -2.127581 -0.776438 -0.852326 10 1 0 -4.461534 -1.200521 0.030894 11 1 0 -2.146469 3.075421 1.181097 12 1 0 -4.378111 2.532467 2.080271 13 1 0 -5.670939 0.686842 1.061179 14 1 0 -2.224383 1.701444 -1.005715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517034 0.000000 3 C 2.508354 1.538927 0.000000 4 C 2.843094 2.507988 1.517118 0.000000 5 C 2.442040 2.866149 2.452280 1.343649 0.000000 6 C 1.343711 2.452405 2.866626 2.442231 1.481760 7 H 3.466880 2.181254 1.107908 2.191591 3.378931 8 H 2.137308 1.112486 2.184792 2.844063 3.252297 9 H 2.191515 1.107961 2.181291 3.466704 3.887997 10 H 1.099641 2.209905 3.495678 3.913450 3.431222 11 H 3.913641 3.495434 2.210121 1.099623 2.092030 12 H 3.383071 3.910253 3.463887 2.109676 1.100998 13 H 2.109756 3.463938 3.910368 3.383074 2.179505 14 H 2.844524 2.184889 1.112412 2.137274 2.844288 6 7 8 9 10 6 C 0.000000 7 H 3.888414 0.000000 8 H 2.844873 2.484150 0.000000 9 H 3.379007 2.538459 1.779479 0.000000 10 H 2.092088 4.355609 2.583315 2.531257 0.000000 11 H 3.431387 2.531404 3.807305 4.355684 4.996616 12 H 2.179589 4.284730 4.145432 4.961236 4.259355 13 H 1.100947 4.961377 3.854753 4.284633 2.467040 14 H 3.252404 1.779598 3.102789 2.484512 3.807992 11 12 13 14 11 H 0.000000 12 H 2.466483 0.000000 13 H 4.259293 2.473112 0.000000 14 H 2.583802 3.853888 4.144903 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 0.113590 -1.409586 0.180482 2 6 0 -1.186855 -0.741327 -0.224075 3 6 0 -1.193578 0.730794 0.224377 4 6 0 0.100834 1.410417 -0.180913 5 6 0 1.250504 0.746033 0.024618 6 6 0 1.257410 -0.734896 -0.024525 7 1 0 -2.084595 1.246241 -0.185334 8 1 0 -1.268364 -0.800699 -1.331981 9 1 0 -2.073140 -1.264928 0.185705 10 1 0 0.131623 -2.497635 0.022257 11 1 0 0.109305 2.498720 -0.023763 12 1 0 2.198934 1.213978 -0.281493 13 1 0 2.209810 -1.193924 0.282579 14 1 0 -1.275003 0.789635 1.332243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0761102 5.0718113 2.6939653 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 133.1035307349 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000155 -0.000015 0.007669 Ang= -0.88 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) = 0.656672631476E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.020914076 -0.033165304 0.043830230 2 6 -0.005673473 0.004337493 -0.013176395 3 6 0.005638598 -0.004376383 0.013256255 4 6 -0.008218663 0.028261206 -0.050930387 5 6 0.004484581 -0.034122328 0.054507820 6 6 -0.021802829 0.040920286 -0.044837969 7 1 -0.002085243 0.000964973 0.001026491 8 1 -0.000093516 -0.000024940 -0.001165490 9 1 -0.002067625 0.000669743 0.001301445 10 1 -0.001051680 0.006229224 -0.016402256 11 1 0.008850296 -0.009283801 0.011986519 12 1 -0.004662344 0.005336848 -0.012343138 13 1 0.004889004 -0.005468944 0.012243692 14 1 0.000878818 -0.000278074 0.000703184 ------------------------------------------------------------------- Cartesian Forces: Max 0.054507820 RMS 0.019955057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016693759 RMS 0.005405859 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 3.1916D+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 --- 0.01360 0.02230 0.03741 0.04340 0.05661 Eigenvalues --- 0.06216 0.08522 0.09043 0.09123 0.11029 Eigenvalues --- 0.12073 0.13351 0.14191 0.14669 0.18300 Eigenvalues --- 0.18856 0.22303 0.29390 0.29614 0.30315 Eigenvalues --- 0.30494 0.30837 0.31385 0.31393 0.31426 Eigenvalues --- 0.31466 0.31468 0.31470 0.31472 0.32242 Eigenvalues --- 0.36632 RFO step: Lambda=-2.64918249D-02 EMin= 6.53674635D-03 Quartic linear search produced a step of 0.64030. Iteration 1 RMS(Cart)= 0.05038123 RMS(Int)= 0.04378073 Iteration 2 RMS(Cart)= 0.02185162 RMS(Int)= 0.01507133 Iteration 3 RMS(Cart)= 0.00128627 RMS(Int)= 0.01502124 Iteration 4 RMS(Cart)= 0.00001344 RMS(Int)= 0.01502123 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.01502123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86678 -0.00603 0.01234 -0.03564 -0.02153 2.84524 R2 2.53925 0.00921 -0.10056 0.15954 0.05951 2.59875 R3 2.07802 -0.00370 -0.01146 -0.00222 -0.01368 2.06434 R4 2.90815 0.00084 0.01699 -0.01529 -0.00316 2.90499 R5 2.10229 -0.00096 -0.00588 0.00246 -0.00342 2.09888 R6 2.09374 -0.00205 -0.01011 0.00167 -0.00844 2.08531 R7 2.86694 -0.00606 0.01215 -0.03554 -0.02168 2.84525 R8 2.09364 -0.00203 -0.01003 0.00167 -0.00836 2.08528 R9 2.10215 -0.00094 -0.00585 0.00253 -0.00332 2.09883 R10 2.53913 0.00926 -0.10064 0.15996 0.05979 2.59892 R11 2.07799 -0.00369 -0.01144 -0.00222 -0.01367 2.06432 R12 2.80012 -0.00728 -0.00323 -0.01975 -0.02240 2.77772 R13 2.08058 -0.00422 -0.00916 -0.00645 -0.01561 2.06498 R14 2.08049 -0.00420 -0.00921 -0.00634 -0.01555 2.06494 A1 2.05764 0.00278 0.05000 0.01772 0.03946 2.09711 A2 1.99495 -0.00057 0.02738 0.02534 0.01676 2.01171 A3 2.04981 0.00500 0.06985 0.04618 0.08770 2.13751 A4 1.92561 0.00139 -0.00258 0.02826 0.02189 1.94750 A5 1.88060 -0.00163 -0.00959 -0.00534 -0.01028 1.87032 A6 1.95942 -0.00012 0.01909 -0.02567 -0.00907 1.95034 A7 1.91871 -0.00006 0.00049 -0.00197 -0.00457 1.91414 A8 1.91856 0.00021 -0.00034 -0.00117 0.00351 1.92207 A9 1.85928 0.00012 -0.00746 0.00504 -0.00299 1.85629 A10 1.92511 0.00143 -0.00189 0.02799 0.02237 1.94748 A11 1.91856 0.00020 -0.00049 -0.00101 0.00356 1.92212 A12 1.91892 -0.00008 0.00029 -0.00199 -0.00487 1.91405 A13 1.95948 -0.00013 0.01893 -0.02555 -0.00915 1.95033 A14 1.88053 -0.00163 -0.00977 -0.00519 -0.01032 1.87022 A15 1.85961 0.00011 -0.00749 0.00490 -0.00315 1.85647 A16 2.05744 0.00279 0.05022 0.01773 0.03954 2.09698 A17 1.99517 -0.00058 0.02736 0.02525 0.01658 2.01175 A18 2.04983 0.00500 0.06992 0.04626 0.08785 2.13768 A19 2.08644 0.00050 0.05173 -0.00247 0.01284 2.09928 A20 2.07645 0.00540 0.07765 0.03256 0.07418 2.15063 A21 1.99494 0.00080 0.03035 0.03682 0.02715 2.02209 A22 2.08610 0.00054 0.05218 -0.00259 0.01315 2.09925 A23 2.07656 0.00538 0.07756 0.03266 0.07408 2.15064 A24 1.99488 0.00079 0.03029 0.03704 0.02721 2.02208 D1 -0.77053 0.00666 0.09077 0.05874 0.15326 -0.61727 D2 1.32428 0.00640 0.08383 0.06958 0.15406 1.47834 D3 -2.91702 0.00546 0.07980 0.05783 0.13915 -2.77787 D4 2.99561 -0.00607 -0.10451 -0.09379 -0.19002 2.80559 D5 -1.19277 -0.00633 -0.11145 -0.08295 -0.18922 -1.38198 D6 0.84912 -0.00727 -0.11548 -0.09470 -0.20413 0.64499 D7 0.52374 -0.01191 -0.20324 -0.12340 -0.33263 0.19111 D8 3.11858 0.00174 0.02020 0.02203 0.04705 -3.11755 D9 3.02120 -0.00079 -0.02435 0.02609 0.00939 3.03058 D10 -0.66714 0.01286 0.19910 0.17152 0.38906 -0.27808 D11 0.84557 -0.00272 -0.05236 -0.00570 -0.05305 0.79252 D12 3.01546 -0.00176 -0.03005 -0.01951 -0.04645 2.96901 D13 -1.22586 -0.00155 -0.03930 -0.01532 -0.05106 -1.27692 D14 -1.22612 -0.00153 -0.03920 -0.01532 -0.05100 -1.27712 D15 0.94377 -0.00058 -0.01688 -0.02913 -0.04440 0.89937 D16 2.98563 -0.00036 -0.02613 -0.02494 -0.04901 2.93662 D17 3.01573 -0.00177 -0.03019 -0.01959 -0.04672 2.96901 D18 -1.09757 -0.00081 -0.00787 -0.03340 -0.04012 -1.13769 D19 0.94430 -0.00059 -0.01712 -0.02921 -0.04473 0.89956 D20 -0.77127 0.00666 0.09086 0.05895 0.15369 -0.61759 D21 2.99479 -0.00608 -0.10469 -0.09363 -0.18989 2.80490 D22 -2.91744 0.00546 0.07976 0.05793 0.13922 -2.77822 D23 0.84862 -0.00728 -0.11580 -0.09465 -0.20436 0.64427 D24 1.32346 0.00641 0.08401 0.06969 0.15439 1.47785 D25 -1.19366 -0.00633 -0.11155 -0.08289 -0.18919 -1.38285 D26 0.52481 -0.01195 -0.20399 -0.12352 -0.33337 0.19144 D27 3.12027 0.00170 0.01942 0.02164 0.04590 -3.11702 D28 3.02242 -0.00082 -0.02490 0.02596 0.00887 3.03129 D29 -0.66530 0.01282 0.19851 0.17111 0.38813 -0.27717 D30 -0.39145 0.01669 0.26927 0.16956 0.43713 0.04567 D31 -3.01057 0.00226 0.03279 0.03117 0.06987 -2.94071 D32 -3.01111 0.00227 0.03280 0.03139 0.07021 -2.94090 D33 0.65296 -0.01216 -0.20368 -0.10699 -0.29705 0.35591 Item Value Threshold Converged? Maximum Force 0.016694 0.000450 NO RMS Force 0.005406 0.000300 NO Maximum Displacement 0.168375 0.001800 NO RMS Displacement 0.055830 0.001200 NO Predicted change in Energy=-3.486331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974901 -0.255713 0.196580 2 6 0 -2.477890 -0.208097 0.042832 3 6 0 -1.964504 1.238029 -0.048341 4 6 0 -2.599684 2.118057 0.995238 5 6 0 -3.909645 1.917975 1.363194 6 6 0 -4.625200 0.709667 0.928923 7 1 0 -0.863141 1.254902 0.017940 8 1 0 -2.040843 -0.704452 0.935148 9 1 0 -2.138176 -0.787535 -0.832697 10 1 0 -4.439541 -1.211047 -0.057947 11 1 0 -2.064886 3.045812 1.211065 12 1 0 -4.426863 2.540004 2.097798 13 1 0 -5.705824 0.711598 1.091058 14 1 0 -2.224964 1.665332 -1.039868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505639 0.000000 3 C 2.516535 1.537257 0.000000 4 C 2.857247 2.516526 1.505643 0.000000 5 C 2.467827 2.883307 2.497666 1.375290 0.000000 6 C 1.375200 2.497677 2.883317 2.467930 1.469904 7 H 3.463658 2.179083 1.103484 2.171573 3.395668 8 H 2.118356 1.110678 2.178602 2.877928 3.248503 9 H 2.171590 1.103497 2.179056 3.463640 3.908942 10 H 1.092400 2.205480 3.481936 3.946798 3.477242 11 H 3.946822 3.481848 2.205507 1.092391 2.167555 12 H 3.411002 3.946319 3.516286 2.175376 1.092738 13 H 2.175287 3.516272 3.946244 3.411073 2.180748 14 H 2.877759 2.178520 1.110655 2.118262 2.945622 6 7 8 9 10 6 C 0.000000 7 H 3.908997 0.000000 8 H 2.945959 2.463193 0.000000 9 H 3.395616 2.553596 1.772470 0.000000 10 H 2.167378 4.344802 2.645115 2.464930 0.000000 11 H 3.477411 2.464771 3.760477 4.344754 5.036887 12 H 2.180766 4.321736 4.191818 4.989830 4.326405 13 H 1.092721 4.989824 3.932123 4.321614 2.572984 14 H 3.248164 1.772561 3.090382 2.463130 3.760595 11 12 13 14 11 H 0.000000 12 H 2.573144 0.000000 13 H 4.326591 2.447925 0.000000 14 H 2.645383 3.931712 4.191282 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 0.094918 -1.424495 0.107767 2 6 0 -1.196961 -0.731878 -0.236147 3 6 0 -1.197487 0.730994 0.236258 4 6 0 0.093799 1.424601 -0.107912 5 6 0 1.281410 0.732130 -0.069362 6 6 0 1.281956 -0.731210 0.069398 7 1 0 -2.070657 1.263537 -0.178047 8 1 0 -1.304153 -0.768018 -1.341049 9 1 0 -2.069661 -1.265064 0.178357 10 1 0 0.053031 -2.516091 0.107717 11 1 0 0.050951 2.516151 -0.108526 12 1 0 2.249077 1.190523 -0.287477 13 1 0 2.249893 -1.188837 0.287833 14 1 0 -1.304290 0.766944 1.341180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0523567 4.9612154 2.6505302 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 132.6382939523 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001738 -0.000006 0.002057 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) = 0.387230153071E-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 -0.012352845 0.013433608 0.036336429 2 6 -0.004853371 0.002813298 -0.002663303 3 6 -0.001233276 -0.000446184 0.006096471 4 6 -0.039510411 0.006746719 -0.007221396 5 6 0.035020264 -0.008483245 0.003301474 6 6 0.014673315 -0.010833629 -0.031181557 7 1 0.000605792 0.000228754 0.000904916 8 1 0.001576271 -0.000873573 0.000402060 9 1 -0.000602407 -0.000230755 -0.000913578 10 1 -0.001419267 0.007364350 -0.004772655 11 1 -0.000805810 -0.006501487 0.005992443 12 1 0.003205641 0.001161171 -0.005780490 13 1 0.004957004 -0.004358655 0.001211649 14 1 0.000739100 -0.000020373 -0.001712462 ------------------------------------------------------------------- Cartesian Forces: Max 0.039510411 RMS 0.012209613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038377282 RMS 0.006923383 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 3.3424D+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 0.00615 0.00629 0.00730 Eigenvalues --- 0.00769 0.02523 0.03612 0.04146 0.05619 Eigenvalues --- 0.06109 0.08914 0.09255 0.09384 0.11835 Eigenvalues --- 0.14074 0.15229 0.15716 0.15858 0.19949 Eigenvalues --- 0.19961 0.22043 0.29141 0.29530 0.30141 Eigenvalues --- 0.30797 0.30837 0.31388 0.31403 0.31441 Eigenvalues --- 0.31466 0.31468 0.31471 0.31473 0.32334 Eigenvalues --- 0.48312 RFO step: Lambda=-1.57281704D-02 EMin= 5.62881054D-03 Quartic linear search produced a step of 0.28077. Iteration 1 RMS(Cart)= 0.03662115 RMS(Int)= 0.00643827 Iteration 2 RMS(Cart)= 0.00355770 RMS(Int)= 0.00494131 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.00494127 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00494127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84524 -0.00447 -0.00605 -0.01215 -0.01737 2.82787 R2 2.59875 -0.03827 0.01671 -0.11759 -0.10066 2.49809 R3 2.06434 -0.00472 -0.00384 -0.01956 -0.02340 2.04094 R4 2.90499 -0.00176 -0.00089 -0.00141 -0.00394 2.90105 R5 2.09888 0.00133 -0.00096 0.00317 0.00221 2.10109 R6 2.08531 0.00066 -0.00237 -0.00241 -0.00478 2.08052 R7 2.84525 -0.00446 -0.00609 -0.01223 -0.01752 2.82774 R8 2.08528 0.00066 -0.00235 -0.00235 -0.00470 2.08058 R9 2.09883 0.00135 -0.00093 0.00327 0.00234 2.10117 R10 2.59892 -0.03838 0.01679 -0.11790 -0.10091 2.49801 R11 2.06432 -0.00473 -0.00384 -0.01956 -0.02340 2.04092 R12 2.77772 -0.00452 -0.00629 -0.00954 -0.01615 2.76157 R13 2.06498 -0.00474 -0.00438 -0.01890 -0.02328 2.04170 R14 2.06494 -0.00473 -0.00436 -0.01884 -0.02321 2.04174 A1 2.09711 -0.00036 0.01108 0.01143 0.01209 2.10919 A2 2.01171 0.00262 0.00471 0.00356 -0.00691 2.00480 A3 2.13751 -0.00127 0.02462 0.02023 0.03033 2.16784 A4 1.94750 -0.00363 0.00615 -0.00511 0.00100 1.94850 A5 1.87032 0.00052 -0.00289 0.00191 0.00102 1.87134 A6 1.95034 0.00187 -0.00255 0.00486 0.00030 1.95064 A7 1.91414 0.00097 -0.00128 0.00247 -0.00055 1.91358 A8 1.92207 0.00097 0.00099 -0.00244 0.00031 1.92238 A9 1.85629 -0.00056 -0.00084 -0.00134 -0.00224 1.85405 A10 1.94748 -0.00362 0.00628 -0.00486 0.00140 1.94889 A11 1.92212 0.00097 0.00100 -0.00249 0.00028 1.92240 A12 1.91405 0.00097 -0.00137 0.00239 -0.00074 1.91331 A13 1.95033 0.00187 -0.00257 0.00481 0.00022 1.95055 A14 1.87022 0.00052 -0.00290 0.00192 0.00101 1.87123 A15 1.85647 -0.00057 -0.00088 -0.00145 -0.00238 1.85408 A16 2.09698 -0.00033 0.01110 0.01151 0.01217 2.10915 A17 2.01175 0.00262 0.00466 0.00341 -0.00708 2.00467 A18 2.13768 -0.00130 0.02467 0.02013 0.03032 2.16800 A19 2.09928 0.00410 0.00360 0.00968 0.00732 2.10661 A20 2.15063 -0.00445 0.02083 -0.00568 0.00674 2.15737 A21 2.02209 0.00092 0.00762 -0.00278 -0.00389 2.01820 A22 2.09925 0.00410 0.00369 0.00992 0.00764 2.10688 A23 2.15064 -0.00445 0.02080 -0.00582 0.00654 2.15718 A24 2.02208 0.00091 0.00764 -0.00284 -0.00396 2.01812 D1 -0.61727 0.00164 0.04303 0.03857 0.08245 -0.53482 D2 1.47834 0.00104 0.04326 0.03981 0.08301 1.56135 D3 -2.77787 0.00168 0.03907 0.04195 0.08108 -2.69679 D4 2.80559 -0.00185 -0.05335 -0.09574 -0.14505 2.66054 D5 -1.38198 -0.00245 -0.05313 -0.09450 -0.14449 -1.52648 D6 0.64499 -0.00181 -0.05731 -0.09236 -0.14642 0.49857 D7 0.19111 -0.00306 -0.09339 -0.02452 -0.11918 0.07193 D8 -3.11755 0.00118 0.01321 -0.01545 -0.00220 -3.11975 D9 3.03058 0.00134 0.00264 0.11687 0.12395 -3.12866 D10 -0.27808 0.00558 0.10924 0.12594 0.24093 -0.03715 D11 0.79252 -0.00226 -0.01489 -0.05160 -0.06325 0.72928 D12 2.96901 -0.00174 -0.01304 -0.05070 -0.06174 2.90727 D13 -1.27692 -0.00129 -0.01434 -0.05251 -0.06490 -1.34182 D14 -1.27712 -0.00128 -0.01432 -0.05238 -0.06478 -1.34190 D15 0.89937 -0.00076 -0.01247 -0.05149 -0.06327 0.83610 D16 2.93662 -0.00031 -0.01376 -0.05329 -0.06643 2.87019 D17 2.96901 -0.00174 -0.01312 -0.05078 -0.06191 2.90709 D18 -1.13769 -0.00122 -0.01127 -0.04989 -0.06040 -1.19810 D19 0.89956 -0.00077 -0.01256 -0.05169 -0.06357 0.83599 D20 -0.61759 0.00163 0.04315 0.03835 0.08239 -0.53520 D21 2.80490 -0.00185 -0.05331 -0.09548 -0.14471 2.66020 D22 -2.77822 0.00167 0.03909 0.04165 0.08081 -2.69742 D23 0.64427 -0.00181 -0.05738 -0.09218 -0.14629 0.49798 D24 1.47785 0.00104 0.04335 0.03966 0.08295 1.56080 D25 -1.38285 -0.00244 -0.05312 -0.09418 -0.14414 -1.52699 D26 0.19144 -0.00306 -0.09360 -0.02442 -0.11925 0.07219 D27 -3.11702 0.00117 0.01289 -0.01556 -0.00262 -3.11964 D28 3.03129 0.00133 0.00249 0.11647 0.12345 -3.12845 D29 -0.27717 0.00557 0.10898 0.12533 0.24008 -0.03709 D30 0.04567 0.00511 0.12273 0.02160 0.14396 0.18964 D31 -2.94071 0.00170 0.01962 0.01357 0.03502 -2.90569 D32 -2.94090 0.00171 0.01971 0.01376 0.03534 -2.90556 D33 0.35591 -0.00171 -0.08340 0.00573 -0.07360 0.28230 Item Value Threshold Converged? Maximum Force 0.038377 0.000450 NO RMS Force 0.006923 0.000300 NO Maximum Displacement 0.132167 0.001800 NO RMS Displacement 0.039017 0.001200 NO Predicted change in Energy=-9.197633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967760 -0.259102 0.266520 2 6 0 -2.486460 -0.202735 0.061774 3 6 0 -1.985120 1.243899 -0.050745 4 6 0 -2.648911 2.137880 0.948913 5 6 0 -3.883947 1.900254 1.355867 6 6 0 -4.600644 0.708016 0.908112 7 1 0 -0.888294 1.273273 0.040371 8 1 0 -2.013872 -0.694810 0.939688 9 1 0 -2.174019 -0.782021 -0.820798 10 1 0 -4.442892 -1.157477 -0.099011 11 1 0 -2.063352 2.993057 1.252583 12 1 0 -4.412546 2.526539 2.059897 13 1 0 -5.664282 0.703303 1.097855 14 1 0 -2.223966 1.644457 -1.060105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496445 0.000000 3 C 2.508093 1.535171 0.000000 4 C 2.819671 2.508362 1.496374 0.000000 5 C 2.420025 2.837289 2.452530 1.321890 0.000000 6 C 1.321930 2.452657 2.836819 2.419801 1.461359 7 H 3.447089 2.175590 1.100996 2.161657 3.331302 8 H 2.112031 1.111850 2.177240 2.903014 3.225639 9 H 2.161761 1.100966 2.175550 3.447204 3.854391 10 H 1.080018 2.182890 3.436507 3.895624 3.432027 11 H 3.895591 3.436587 2.182736 1.080010 2.125900 12 H 3.342729 3.892459 3.463001 2.120319 1.080420 13 H 2.120267 3.463080 3.892013 3.342553 2.160754 14 H 2.902462 2.177070 1.111890 2.111917 2.942429 6 7 8 9 10 6 C 0.000000 7 H 3.854092 0.000000 8 H 2.942840 2.439066 0.000000 9 H 3.331343 2.572729 1.769904 0.000000 10 H 2.125851 4.308496 2.681994 2.410338 0.000000 11 H 3.431897 2.409954 3.701447 4.308407 4.971513 12 H 2.160791 4.250825 4.169604 4.925036 4.270103 13 H 1.080441 4.924754 3.912191 4.250806 2.527209 14 H 3.224809 1.769985 3.084717 2.438762 3.701103 11 12 13 14 11 H 0.000000 12 H 2.527471 0.000000 13 H 4.270083 2.411754 0.000000 14 H 2.681985 3.911823 4.168733 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 0.111337 -1.408689 0.066990 2 6 0 -1.185448 -0.725928 -0.235551 3 6 0 -1.179421 0.735151 0.235580 4 6 0 0.122541 1.407770 -0.067096 5 6 0 1.251310 0.720215 -0.090341 6 6 0 1.245455 -0.729918 0.090359 7 1 0 -2.030984 1.278360 -0.202549 8 1 0 -1.327468 -0.762616 -1.337682 9 1 0 -2.041162 -1.262186 0.202977 10 1 0 0.040397 -2.477436 0.205505 11 1 0 0.059741 2.476999 -0.205756 12 1 0 2.217499 1.163207 -0.284109 13 1 0 2.208086 -1.180624 0.284155 14 1 0 -1.320753 0.772689 1.337813 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1478402 5.1272519 2.7230405 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 133.7151272841 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000678 -0.000008 0.002164 Ang= 0.26 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) = 0.332754411255E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.009928129 -0.020872280 -0.010759076 2 6 0.005461115 -0.001124410 0.000438026 3 6 0.002318539 -0.001906245 -0.004825813 4 6 0.022976027 0.008062615 -0.007676847 5 6 -0.020059811 -0.002466971 0.014131955 6 6 -0.016792462 0.016799751 0.006534847 7 1 0.002248097 0.000105062 0.000686053 8 1 0.001956915 -0.000852217 0.000131470 9 1 0.000230152 -0.001083322 -0.002089368 10 1 -0.003786641 -0.002906309 -0.000872078 11 1 0.000833279 0.004069081 0.002535341 12 1 -0.001501057 0.004518454 0.002537476 13 1 -0.004887431 -0.002021787 0.001050085 14 1 0.001075147 -0.000321422 -0.001822071 ------------------------------------------------------------------- Cartesian Forces: Max 0.022976027 RMS 0.008027039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029560841 RMS 0.005660421 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= -5.45D-03 DEPred=-9.20D-03 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 2.4000D+00 1.9726D+00 Trust test= 5.92D-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 0.00571 0.00626 0.00652 Eigenvalues --- 0.00784 0.02098 0.03596 0.04108 0.05616 Eigenvalues --- 0.06092 0.08992 0.09267 0.09418 0.11932 Eigenvalues --- 0.15447 0.15968 0.15988 0.16019 0.20390 Eigenvalues --- 0.20587 0.22002 0.28988 0.29398 0.30224 Eigenvalues --- 0.30838 0.31013 0.31377 0.31391 0.31449 Eigenvalues --- 0.31465 0.31467 0.31471 0.31471 0.32706 Eigenvalues --- 0.70437 RFO step: Lambda=-2.65401538D-03 EMin= 5.68299518D-03 Quartic linear search produced a step of -0.25370. Iteration 1 RMS(Cart)= 0.02149735 RMS(Int)= 0.00078712 Iteration 2 RMS(Cart)= 0.00022450 RMS(Int)= 0.00074644 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00074644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82787 0.01021 0.00441 0.01649 0.02069 2.84856 R2 2.49809 0.02950 0.02554 0.01606 0.04154 2.53963 R3 2.04094 0.00438 0.00594 0.00344 0.00938 2.05032 R4 2.90105 0.00610 0.00100 0.00977 0.01116 2.91222 R5 2.10109 0.00131 -0.00056 0.00596 0.00540 2.10649 R6 2.08052 0.00231 0.00121 0.00736 0.00858 2.08910 R7 2.82774 0.01024 0.00444 0.01664 0.02088 2.84862 R8 2.08058 0.00230 0.00119 0.00733 0.00853 2.08911 R9 2.10117 0.00131 -0.00059 0.00597 0.00538 2.10655 R10 2.49801 0.02956 0.02560 0.01605 0.04160 2.53961 R11 2.04092 0.00439 0.00594 0.00345 0.00938 2.05031 R12 2.76157 0.00955 0.00410 0.01499 0.01920 2.78077 R13 2.04170 0.00501 0.00591 0.00469 0.01059 2.05229 R14 2.04174 0.00500 0.00589 0.00471 0.01060 2.05234 A1 2.10919 0.00042 -0.00307 0.00322 0.00137 2.11057 A2 2.00480 0.00195 0.00175 0.01657 0.02052 2.02532 A3 2.16784 -0.00234 -0.00769 -0.01515 -0.02071 2.14713 A4 1.94850 0.00261 -0.00025 0.00861 0.00817 1.95667 A5 1.87134 0.00026 -0.00026 0.01108 0.01045 1.88179 A6 1.95064 -0.00127 -0.00008 -0.00837 -0.00797 1.94267 A7 1.91358 -0.00109 0.00014 -0.00239 -0.00190 1.91169 A8 1.92238 -0.00073 -0.00008 -0.00490 -0.00532 1.91706 A9 1.85405 0.00010 0.00057 -0.00421 -0.00365 1.85040 A10 1.94889 0.00255 -0.00036 0.00835 0.00781 1.95670 A11 1.92240 -0.00071 -0.00007 -0.00490 -0.00532 1.91709 A12 1.91331 -0.00107 0.00019 -0.00225 -0.00171 1.91161 A13 1.95055 -0.00124 -0.00006 -0.00828 -0.00787 1.94268 A14 1.87123 0.00027 -0.00026 0.01119 0.01056 1.88179 A15 1.85408 0.00009 0.00060 -0.00426 -0.00366 1.85042 A16 2.10915 0.00041 -0.00309 0.00326 0.00139 2.11054 A17 2.00467 0.00197 0.00180 0.01663 0.02062 2.02529 A18 2.16800 -0.00235 -0.00769 -0.01526 -0.02082 2.14718 A19 2.10661 -0.00284 -0.00186 -0.00140 -0.00320 2.10341 A20 2.15737 -0.00033 -0.00171 -0.01638 -0.01757 2.13981 A21 2.01820 0.00320 0.00099 0.01996 0.02152 2.03972 A22 2.10688 -0.00287 -0.00194 -0.00155 -0.00343 2.10345 A23 2.15718 -0.00031 -0.00166 -0.01630 -0.01743 2.13975 A24 2.01812 0.00322 0.00101 0.02002 0.02160 2.03972 D1 -0.53482 0.00029 -0.02092 0.04278 0.02172 -0.51310 D2 1.56135 0.00065 -0.02106 0.05199 0.03109 1.59244 D3 -2.69679 0.00025 -0.02057 0.04900 0.02856 -2.66823 D4 2.66054 -0.00026 0.03680 -0.04817 -0.01246 2.64808 D5 -1.52648 0.00010 0.03666 -0.03896 -0.00309 -1.52957 D6 0.49857 -0.00030 0.03715 -0.04195 -0.00562 0.49295 D7 0.07193 -0.00141 0.03024 -0.05395 -0.02365 0.04828 D8 -3.11975 -0.00033 0.00056 0.00102 0.00134 -3.11841 D9 -3.12866 -0.00066 -0.03144 0.04692 0.01435 -3.11431 D10 -0.03715 0.00042 -0.06112 0.10189 0.03934 0.00219 D11 0.72928 0.00082 0.01605 -0.03371 -0.01828 0.71100 D12 2.90727 0.00053 0.01566 -0.04203 -0.02678 2.88049 D13 -1.34182 -0.00041 0.01647 -0.05138 -0.03527 -1.37710 D14 -1.34190 -0.00042 0.01643 -0.05132 -0.03524 -1.37714 D15 0.83610 -0.00071 0.01605 -0.05963 -0.04374 0.79236 D16 2.87019 -0.00165 0.01685 -0.06898 -0.05223 2.81795 D17 2.90709 0.00052 0.01571 -0.04196 -0.02666 2.88044 D18 -1.19810 0.00023 0.01532 -0.05027 -0.03516 -1.23325 D19 0.83599 -0.00071 0.01613 -0.05962 -0.04365 0.79234 D20 -0.53520 0.00030 -0.02090 0.04298 0.02193 -0.51327 D21 2.66020 -0.00025 0.03671 -0.04790 -0.01229 2.64791 D22 -2.69742 0.00026 -0.02050 0.04934 0.02896 -2.66846 D23 0.49798 -0.00029 0.03711 -0.04155 -0.00526 0.49272 D24 1.56080 0.00066 -0.02104 0.05228 0.03139 1.59219 D25 -1.52699 0.00011 0.03657 -0.03861 -0.00283 -1.52982 D26 0.07219 -0.00140 0.03025 -0.05405 -0.02375 0.04844 D27 -3.11964 -0.00033 0.00067 0.00104 0.00147 -3.11817 D28 -3.12845 -0.00065 -0.03132 0.04677 0.01431 -3.11413 D29 -0.03709 0.00043 -0.06091 0.10186 0.03952 0.00244 D30 0.18964 0.00048 -0.03652 0.05899 0.02217 0.21181 D31 -2.90569 -0.00044 -0.00888 0.00916 -0.00040 -2.90609 D32 -2.90556 -0.00043 -0.00897 0.00905 -0.00060 -2.90616 D33 0.28230 -0.00135 0.01867 -0.04077 -0.02317 0.25913 Item Value Threshold Converged? Maximum Force 0.029561 0.000450 NO RMS Force 0.005660 0.000300 NO Maximum Displacement 0.063777 0.001800 NO RMS Displacement 0.021441 0.001200 NO Predicted change in Energy=-2.083116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969853 -0.276184 0.274458 2 6 0 -2.479878 -0.208523 0.056204 3 6 0 -1.975227 1.243370 -0.054516 4 6 0 -2.646617 2.154879 0.940833 5 6 0 -3.897586 1.910500 1.366788 6 6 0 -4.619510 0.710280 0.915499 7 1 0 -0.875570 1.267877 0.056406 8 1 0 -1.985444 -0.710060 0.920245 9 1 0 -2.178991 -0.779780 -0.841167 10 1 0 -4.465786 -1.166687 -0.097347 11 1 0 -2.068165 3.013099 1.266446 12 1 0 -4.414882 2.560289 2.066525 13 1 0 -5.688274 0.679722 1.106058 14 1 0 -2.190282 1.635749 -1.075510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507394 0.000000 3 C 2.528992 1.541079 0.000000 4 C 2.846941 2.529039 1.507426 0.000000 5 C 2.445403 2.866668 2.482062 1.343905 0.000000 6 C 1.343912 2.482058 2.866592 2.445366 1.471518 7 H 3.465004 2.180266 1.105508 2.169237 3.355986 8 H 2.131471 1.114707 2.183152 2.940314 3.274602 9 H 2.169196 1.105505 2.180247 3.465028 3.881525 10 H 1.084982 2.210314 3.465992 3.926830 3.454797 11 H 3.926810 3.465984 2.210321 1.084976 2.138358 12 H 3.384544 3.930897 3.490703 2.135018 1.086026 13 H 2.135014 3.490699 3.930821 3.384533 2.188460 14 H 2.940199 2.183112 1.114737 2.131520 2.992524 6 7 8 9 10 6 C 0.000000 7 H 3.881500 0.000000 8 H 2.992606 2.426988 0.000000 9 H 3.355933 2.587942 1.773385 0.000000 10 H 2.138339 4.340552 2.719577 2.435651 0.000000 11 H 3.454780 2.435627 3.740135 4.340535 5.007907 12 H 2.188439 4.270555 4.232175 4.960841 4.309906 13 H 1.086049 4.960828 3.959415 4.270468 2.520295 14 H 3.274410 1.773423 3.086716 2.426895 3.740103 11 12 13 14 11 H 0.000000 12 H 2.520366 0.000000 13 H 4.309938 2.465878 0.000000 14 H 2.719699 3.959294 4.231924 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 0.113717 -1.422352 0.058050 2 6 0 -1.195082 -0.733603 -0.233335 3 6 0 -1.194116 0.735109 0.233365 4 6 0 0.115558 1.422217 -0.058127 5 6 0 1.266374 0.729050 -0.093108 6 6 0 1.265411 -0.730635 0.093123 7 1 0 -2.042178 1.275361 -0.226056 8 1 0 -1.364439 -0.774678 -1.334336 9 1 0 -2.043770 -1.272754 0.226217 10 1 0 0.063107 -2.494773 0.214691 11 1 0 0.066242 2.494672 -0.214912 12 1 0 2.227370 1.199440 -0.279313 13 1 0 2.225784 -1.202288 0.279484 14 1 0 -1.363289 0.776308 1.334420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0664542 5.0204243 2.6691709 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 132.9559662756 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000154 0.000014 -0.001656 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) = 0.314100809096E-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 0.002519088 0.002501194 0.000226565 2 6 -0.001445552 0.000472414 0.001448538 3 6 -0.001887883 0.000836862 0.000421398 4 6 -0.000572106 -0.003265697 -0.001327037 5 6 0.000948394 -0.003793187 0.000114039 6 6 0.002260282 0.002529951 -0.001930705 7 1 -0.000339550 0.000163237 0.000667644 8 1 -0.000357882 0.000397821 -0.001208266 9 1 -0.000718436 0.000247907 -0.000075887 10 1 -0.000111909 -0.000372869 0.000917619 11 1 -0.000546772 0.000632353 -0.000550146 12 1 -0.000227677 0.000352507 -0.000197674 13 1 -0.000107583 -0.000217793 0.000397284 14 1 0.000587584 -0.000484699 0.001096626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793187 RMS 0.001308619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003984492 RMS 0.000891540 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= -1.87D-03 DEPred=-2.08D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.3175D+00 5.3589D-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 0.00568 0.00569 0.00621 0.00629 Eigenvalues --- 0.00802 0.02033 0.03565 0.04083 0.05599 Eigenvalues --- 0.06060 0.09083 0.09331 0.09457 0.11997 Eigenvalues --- 0.15228 0.15995 0.15997 0.16017 0.20483 Eigenvalues --- 0.20707 0.21999 0.29003 0.29492 0.30244 Eigenvalues --- 0.30758 0.30838 0.31382 0.31391 0.31464 Eigenvalues --- 0.31466 0.31469 0.31471 0.31518 0.34069 Eigenvalues --- 0.77581 RFO step: Lambda=-4.55356650D-04 EMin= 5.65454310D-03 Quartic linear search produced a step of -0.07571. Iteration 1 RMS(Cart)= 0.01639615 RMS(Int)= 0.00038780 Iteration 2 RMS(Cart)= 0.00038859 RMS(Int)= 0.00017540 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84856 -0.00306 -0.00157 -0.00480 -0.00639 2.84217 R2 2.53963 -0.00223 -0.00315 0.00223 -0.00088 2.53875 R3 2.05032 0.00004 -0.00071 0.00128 0.00057 2.05089 R4 2.91222 -0.00170 -0.00085 -0.00291 -0.00381 2.90840 R5 2.10649 -0.00127 -0.00041 -0.00243 -0.00284 2.10365 R6 2.08910 -0.00026 -0.00065 0.00066 0.00001 2.08911 R7 2.84862 -0.00308 -0.00158 -0.00484 -0.00644 2.84218 R8 2.08911 -0.00027 -0.00065 0.00064 0.00000 2.08911 R9 2.10655 -0.00129 -0.00041 -0.00247 -0.00287 2.10367 R10 2.53961 -0.00222 -0.00315 0.00228 -0.00084 2.53877 R11 2.05031 0.00004 -0.00071 0.00129 0.00058 2.05088 R12 2.78077 -0.00398 -0.00145 -0.00754 -0.00894 2.77182 R13 2.05229 0.00019 -0.00080 0.00204 0.00124 2.05353 R14 2.05234 0.00018 -0.00080 0.00202 0.00121 2.05355 A1 2.11057 0.00046 -0.00010 0.00247 0.00224 2.11281 A2 2.02532 0.00005 -0.00155 0.00183 0.00001 2.02532 A3 2.14713 -0.00052 0.00157 -0.00494 -0.00364 2.14349 A4 1.95667 -0.00043 -0.00062 0.00123 0.00057 1.95724 A5 1.88179 0.00018 -0.00079 0.00506 0.00431 1.88610 A6 1.94267 -0.00014 0.00060 -0.00668 -0.00608 1.93659 A7 1.91169 0.00006 0.00014 -0.00048 -0.00033 1.91136 A8 1.91706 0.00036 0.00040 0.00048 0.00090 1.91796 A9 1.85040 0.00000 0.00028 0.00050 0.00077 1.85117 A10 1.95670 -0.00044 -0.00059 0.00118 0.00054 1.95724 A11 1.91709 0.00036 0.00040 0.00048 0.00090 1.91798 A12 1.91161 0.00007 0.00013 -0.00040 -0.00027 1.91134 A13 1.94268 -0.00014 0.00060 -0.00668 -0.00609 1.93660 A14 1.88179 0.00017 -0.00080 0.00506 0.00430 1.88608 A15 1.85042 0.00000 0.00028 0.00048 0.00075 1.85117 A16 2.11054 0.00046 -0.00011 0.00250 0.00227 2.11281 A17 2.02529 0.00005 -0.00156 0.00183 0.00000 2.02529 A18 2.14718 -0.00052 0.00158 -0.00499 -0.00367 2.14351 A19 2.10341 -0.00010 0.00024 -0.00294 -0.00305 2.10035 A20 2.13981 0.00003 0.00133 -0.00071 0.00000 2.13981 A21 2.03972 0.00008 -0.00163 0.00497 0.00272 2.04244 A22 2.10345 -0.00010 0.00026 -0.00300 -0.00310 2.10035 A23 2.13975 0.00003 0.00132 -0.00066 0.00003 2.13979 A24 2.03972 0.00009 -0.00164 0.00499 0.00273 2.04245 D1 -0.51310 0.00003 -0.00164 0.01967 0.01802 -0.49508 D2 1.59244 -0.00004 -0.00235 0.02319 0.02083 1.61327 D3 -2.66823 -0.00002 -0.00216 0.02312 0.02095 -2.64728 D4 2.64808 0.00035 0.00094 0.05586 0.05683 2.70491 D5 -1.52957 0.00028 0.00023 0.05938 0.05964 -1.46993 D6 0.49295 0.00031 0.00043 0.05930 0.05976 0.55271 D7 0.04828 -0.00038 0.00179 -0.04129 -0.03955 0.00872 D8 -3.11841 0.00031 -0.00010 0.02393 0.02374 -3.09468 D9 -3.11431 -0.00072 -0.00109 -0.07998 -0.08100 3.08788 D10 0.00219 -0.00004 -0.00298 -0.01476 -0.01771 -0.01552 D11 0.71100 -0.00008 0.00138 -0.00783 -0.00640 0.70460 D12 2.88049 -0.00031 0.00203 -0.01528 -0.01323 2.86726 D13 -1.37710 -0.00006 0.00267 -0.01466 -0.01196 -1.38905 D14 -1.37714 -0.00007 0.00267 -0.01464 -0.01195 -1.38909 D15 0.79236 -0.00029 0.00331 -0.02209 -0.01878 0.77358 D16 2.81795 -0.00005 0.00395 -0.02147 -0.01751 2.80045 D17 2.88044 -0.00031 0.00202 -0.01524 -0.01320 2.86723 D18 -1.23325 -0.00053 0.00266 -0.02269 -0.02003 -1.25328 D19 0.79234 -0.00029 0.00330 -0.02207 -0.01876 0.77358 D20 -0.51327 0.00003 -0.00166 0.01996 0.01829 -0.49498 D21 2.64791 0.00035 0.00093 0.05635 0.05731 2.70522 D22 -2.66846 -0.00002 -0.00219 0.02344 0.02124 -2.64722 D23 0.49272 0.00031 0.00040 0.05983 0.06027 0.55298 D24 1.59219 -0.00004 -0.00238 0.02353 0.02115 1.61333 D25 -1.52982 0.00029 0.00021 0.05993 0.06017 -1.46965 D26 0.04844 -0.00038 0.00180 -0.04157 -0.03982 0.00862 D27 -3.11817 0.00030 -0.00011 0.02337 0.02317 -3.09500 D28 -3.11413 -0.00072 -0.00108 -0.08049 -0.08150 3.08755 D29 0.00244 -0.00004 -0.00299 -0.01555 -0.01851 -0.01607 D30 0.21181 0.00073 -0.00168 0.05314 0.05145 0.26326 D31 -2.90609 0.00008 0.00003 -0.00838 -0.00837 -2.91446 D32 -2.90616 0.00008 0.00005 -0.00811 -0.00809 -2.91425 D33 0.25913 -0.00057 0.00175 -0.06964 -0.06791 0.19123 Item Value Threshold Converged? Maximum Force 0.003984 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.061952 0.001800 NO RMS Displacement 0.016419 0.001200 NO Predicted change in Energy=-2.559373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970065 -0.270012 0.266384 2 6 0 -2.483111 -0.206803 0.049524 3 6 0 -1.972144 1.241703 -0.047704 4 6 0 -2.643821 2.147721 0.947305 5 6 0 -3.890330 1.897371 1.381387 6 6 0 -4.621109 0.721158 0.897710 7 1 0 -0.873902 1.262343 0.077141 8 1 0 -1.987475 -0.719332 0.904440 9 1 0 -2.191231 -0.770176 -0.855778 10 1 0 -4.461627 -1.179232 -0.064564 11 1 0 -2.085279 3.030892 1.240346 12 1 0 -4.415196 2.557284 2.066883 13 1 0 -5.687024 0.682205 1.105570 14 1 0 -2.173751 1.639410 -1.067721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504013 0.000000 3 C 2.525000 1.539062 0.000000 4 C 2.840425 2.525000 1.504016 0.000000 5 C 2.438676 2.860362 2.480250 1.343460 0.000000 6 C 1.343447 2.480235 2.860383 2.438690 1.466785 7 H 3.459791 2.179152 1.105507 2.161873 3.347111 8 H 2.130650 1.113205 2.180017 2.941534 3.270393 9 H 2.161866 1.105512 2.179138 3.459780 3.873971 10 H 1.085283 2.207523 3.472569 3.923890 3.447120 11 H 3.923900 3.472607 2.207503 1.085281 2.136111 12 H 3.381352 3.929741 3.488658 2.135173 1.086681 13 H 2.135157 3.488642 3.929811 3.381400 2.186507 14 H 2.941509 2.180010 1.113216 2.130652 3.001885 6 7 8 9 10 6 C 0.000000 7 H 3.873987 0.000000 8 H 3.001847 2.418988 0.000000 9 H 3.347104 2.595539 1.772702 0.000000 10 H 2.136091 4.342020 2.696648 2.438862 0.000000 11 H 3.447130 2.438903 3.766508 4.342014 5.007491 12 H 2.186487 4.263415 4.240438 4.955801 4.301950 13 H 1.086691 4.955841 3.961240 4.263434 2.517093 14 H 3.270423 1.772708 3.080224 2.418952 3.766357 11 12 13 14 11 H 0.000000 12 H 2.517137 0.000000 13 H 4.301983 2.461217 0.000000 14 H 2.696520 3.961352 4.240580 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 0.114481 -1.418892 0.060530 2 6 0 -1.193203 -0.734816 -0.229399 3 6 0 -1.193553 0.734285 0.229352 4 6 0 0.113844 1.418954 -0.060489 5 6 0 1.263415 0.725439 -0.109576 6 6 0 1.263739 -0.724881 0.109581 7 1 0 -2.035701 1.274856 -0.240452 8 1 0 -1.371281 -0.781566 -1.327273 9 1 0 -2.035130 -1.275756 0.240385 10 1 0 0.074088 -2.498065 0.168204 11 1 0 0.072986 2.498136 -0.167863 12 1 0 2.226918 1.200016 -0.274841 13 1 0 2.227477 -1.199085 0.274615 14 1 0 -1.371698 0.780929 1.327231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0846559 5.0327669 2.6770713 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 133.0611691446 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 0.000005 -0.000431 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) = 0.314199830585E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000765900 0.000117394 0.002010453 2 6 -0.000542105 -0.000304265 -0.000004551 3 6 -0.000040771 0.000532133 0.000321249 4 6 -0.001342769 0.000102633 -0.001707948 5 6 -0.000903690 0.002058546 -0.003860729 6 6 0.001525854 -0.002301838 0.003533426 7 1 0.000149693 -0.000064684 0.000308777 8 1 -0.000188218 -0.000069446 -0.000551034 9 1 -0.000146822 0.000062862 -0.000308709 10 1 -0.000450594 0.000447646 -0.001206154 11 1 0.000523871 -0.000479086 0.001177265 12 1 0.000430684 -0.000517808 0.000793607 13 1 -0.000173525 0.000426513 -0.000947078 14 1 0.000392493 -0.000010598 0.000441427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860729 RMS 0.001165935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418746 RMS 0.000462027 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= 9.90D-06 DEPred=-2.56D-04 R=-3.87D-02 Trust test=-3.87D-02 RLast= 2.26D-01 DXMaxT set to 9.86D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00474 0.00568 0.00570 0.00590 0.00608 Eigenvalues --- 0.01612 0.02868 0.03569 0.04270 0.05593 Eigenvalues --- 0.06053 0.09313 0.09337 0.09485 0.12001 Eigenvalues --- 0.14445 0.15965 0.15967 0.15992 0.20556 Eigenvalues --- 0.20706 0.21998 0.28965 0.29291 0.29540 Eigenvalues --- 0.30323 0.30838 0.31294 0.31390 0.31466 Eigenvalues --- 0.31466 0.31470 0.31472 0.31521 0.33269 Eigenvalues --- 0.76229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.38667605D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48874 0.51126 Iteration 1 RMS(Cart)= 0.01310887 RMS(Int)= 0.00015286 Iteration 2 RMS(Cart)= 0.00016768 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84217 -0.00059 0.00327 -0.00487 -0.00161 2.84056 R2 2.53875 -0.00067 0.00045 0.00216 0.00263 2.54137 R3 2.05089 0.00020 -0.00029 0.00181 0.00152 2.05241 R4 2.90840 0.00048 0.00195 -0.00084 0.00106 2.90946 R5 2.10365 -0.00048 0.00145 -0.00344 -0.00199 2.10166 R6 2.08911 0.00018 -0.00001 0.00043 0.00043 2.08954 R7 2.84218 -0.00059 0.00329 -0.00491 -0.00162 2.84055 R8 2.08911 0.00018 0.00000 0.00042 0.00042 2.08952 R9 2.10367 -0.00048 0.00147 -0.00349 -0.00202 2.10166 R10 2.53877 -0.00069 0.00043 0.00218 0.00263 2.54140 R11 2.05088 0.00020 -0.00029 0.00182 0.00153 2.05241 R12 2.77182 -0.00033 0.00457 -0.00862 -0.00401 2.76781 R13 2.05353 -0.00002 -0.00063 0.00212 0.00148 2.05501 R14 2.05355 -0.00003 -0.00062 0.00208 0.00146 2.05501 A1 2.11281 0.00006 -0.00115 0.00564 0.00444 2.11725 A2 2.02532 0.00012 0.00000 0.00070 0.00070 2.02602 A3 2.14349 -0.00015 0.00186 -0.00584 -0.00398 2.13951 A4 1.95724 0.00004 -0.00029 0.00559 0.00521 1.96245 A5 1.88610 -0.00041 -0.00220 0.00095 -0.00123 1.88486 A6 1.93659 0.00027 0.00311 -0.00536 -0.00222 1.93437 A7 1.91136 0.00026 0.00017 0.00045 0.00063 1.91199 A8 1.91796 -0.00016 -0.00046 -0.00138 -0.00179 1.91617 A9 1.85117 -0.00001 -0.00039 -0.00050 -0.00091 1.85026 A10 1.95724 0.00004 -0.00028 0.00556 0.00519 1.96243 A11 1.91798 -0.00016 -0.00046 -0.00140 -0.00181 1.91617 A12 1.91134 0.00026 0.00014 0.00053 0.00068 1.91202 A13 1.93660 0.00027 0.00311 -0.00537 -0.00223 1.93437 A14 1.88608 -0.00041 -0.00220 0.00095 -0.00123 1.88486 A15 1.85117 -0.00001 -0.00039 -0.00051 -0.00091 1.85026 A16 2.11281 0.00007 -0.00116 0.00568 0.00446 2.11727 A17 2.02529 0.00012 0.00000 0.00072 0.00072 2.02602 A18 2.14351 -0.00016 0.00188 -0.00588 -0.00400 2.13951 A19 2.10035 0.00018 0.00156 -0.00026 0.00137 2.10173 A20 2.13981 -0.00014 0.00000 -0.00146 -0.00139 2.13842 A21 2.04244 0.00000 -0.00139 0.00192 0.00060 2.04304 A22 2.10035 0.00018 0.00159 -0.00031 0.00135 2.10169 A23 2.13979 -0.00014 -0.00002 -0.00141 -0.00136 2.13843 A24 2.04245 0.00000 -0.00140 0.00193 0.00060 2.04306 D1 -0.49508 0.00026 -0.00921 0.02604 0.01687 -0.47821 D2 1.61327 0.00033 -0.01065 0.03071 0.02008 1.63335 D3 -2.64728 0.00023 -0.01071 0.02773 0.01706 -2.63022 D4 2.70491 -0.00032 -0.02906 0.01702 -0.01203 2.69288 D5 -1.46993 -0.00024 -0.03049 0.02170 -0.00882 -1.47875 D6 0.55271 -0.00035 -0.03055 0.01871 -0.01184 0.54087 D7 0.00872 0.00079 0.02022 -0.00721 0.01306 0.02178 D8 -3.09468 -0.00058 -0.01214 -0.01408 -0.02612 -3.12079 D9 3.08788 0.00142 0.04141 0.00268 0.04406 3.13194 D10 -0.01552 0.00005 0.00905 -0.00419 0.00487 -0.01064 D11 0.70460 -0.00074 0.00327 -0.03502 -0.03176 0.67283 D12 2.86726 -0.00047 0.00676 -0.03904 -0.03229 2.83497 D13 -1.38905 -0.00043 0.00611 -0.04015 -0.03404 -1.42309 D14 -1.38909 -0.00042 0.00611 -0.04012 -0.03401 -1.42309 D15 0.77358 -0.00016 0.00960 -0.04414 -0.03453 0.73905 D16 2.80045 -0.00011 0.00895 -0.04525 -0.03628 2.76417 D17 2.86723 -0.00047 0.00675 -0.03899 -0.03225 2.83499 D18 -1.25328 -0.00021 0.01024 -0.04301 -0.03278 -1.28606 D19 0.77358 -0.00016 0.00959 -0.04412 -0.03452 0.73906 D20 -0.49498 0.00025 -0.00935 0.02641 0.01710 -0.47787 D21 2.70522 -0.00032 -0.02930 0.01698 -0.01233 2.69289 D22 -2.64722 0.00023 -0.01086 0.02816 0.01734 -2.62987 D23 0.55298 -0.00035 -0.03081 0.01873 -0.01209 0.54089 D24 1.61333 0.00033 -0.01081 0.03116 0.02037 1.63370 D25 -1.46965 -0.00024 -0.03076 0.02173 -0.00906 -1.47872 D26 0.00862 0.00079 0.02036 -0.00759 0.01282 0.02144 D27 -3.09500 -0.00057 -0.01185 -0.01432 -0.02606 -3.12106 D28 3.08755 0.00142 0.04167 0.00275 0.04438 3.13193 D29 -0.01607 0.00006 0.00946 -0.00397 0.00550 -0.01057 D30 0.26326 -0.00125 -0.02630 -0.00341 -0.02972 0.23354 D31 -2.91446 0.00004 0.00428 0.00302 0.00733 -2.90712 D32 -2.91425 0.00003 0.00413 0.00288 0.00705 -2.90719 D33 0.19123 0.00132 0.03472 0.00931 0.04411 0.23533 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.043611 0.001800 NO RMS Displacement 0.013089 0.001200 NO Predicted change in Energy=-2.177187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966664 -0.275422 0.281464 2 6 0 -2.483711 -0.207134 0.045498 3 6 0 -1.969112 1.241110 -0.045111 4 6 0 -2.651296 2.154745 0.934366 5 6 0 -3.899509 1.906541 1.369090 6 6 0 -4.619919 0.715054 0.914552 7 1 0 -0.872908 1.258560 0.098649 8 1 0 -1.977555 -0.729984 0.886517 9 1 0 -2.205278 -0.761309 -0.869936 10 1 0 -4.463876 -1.177668 -0.062518 11 1 0 -2.088451 3.031367 1.241493 12 1 0 -4.418544 2.563831 2.062743 13 1 0 -5.688569 0.677589 1.112448 14 1 0 -2.150673 1.637252 -1.068333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503161 0.000000 3 C 2.529177 1.539621 0.000000 4 C 2.839399 2.529159 1.503157 0.000000 5 C 2.438935 2.867752 2.483787 1.344852 0.000000 6 C 1.344836 2.483761 2.867834 2.438971 1.464663 7 H 3.458013 2.178479 1.105728 2.159684 3.345776 8 H 2.128208 1.112150 2.180186 2.962748 3.298188 9 H 2.159697 1.105737 2.178484 3.458007 3.873123 10 H 1.086089 2.207862 3.474858 3.922270 3.446789 11 H 3.922269 3.474842 2.207852 1.086088 2.135755 12 H 3.382086 3.935874 3.491756 2.136294 1.087466 13 H 2.136287 3.491738 3.935971 3.382119 2.185617 14 H 2.962786 2.180205 1.112149 2.128197 3.011972 6 7 8 9 10 6 C 0.000000 7 H 3.873137 0.000000 8 H 3.011811 2.407340 0.000000 9 H 3.345824 2.606384 1.771430 0.000000 10 H 2.135746 4.342377 2.698681 2.434449 0.000000 11 H 3.446815 2.434436 3.779691 4.342369 5.005903 12 H 2.185606 4.258278 4.265108 4.955372 4.303208 13 H 1.087465 4.955392 3.975416 4.258355 2.514437 14 H 3.298403 1.771422 3.074933 2.407372 3.779729 11 12 13 14 11 H 0.000000 12 H 2.514434 0.000000 13 H 4.303229 2.464535 0.000000 14 H 2.698651 3.975603 4.265380 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 0.116067 -1.418590 0.054415 2 6 0 -1.195750 -0.738171 -0.220647 3 6 0 -1.196610 0.736869 0.220592 4 6 0 0.114498 1.418728 -0.054264 5 6 0 1.266694 0.726488 -0.097570 6 6 0 1.267514 -0.725123 0.097523 7 1 0 -2.029504 1.273843 -0.269897 8 1 0 -1.392233 -0.799783 -1.313568 9 1 0 -2.028142 -1.276073 0.269698 10 1 0 0.076895 -2.496024 0.185534 11 1 0 0.074155 2.496118 -0.185379 12 1 0 2.228165 1.202144 -0.276191 13 1 0 2.229524 -1.199725 0.276038 14 1 0 -1.393337 0.798291 1.313478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0872003 5.0198028 2.6684365 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 133.0093734185 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000887 0.000004 -0.000164 Ang= 0.10 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) = 0.311751857304E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.001152809 0.001989893 0.001110894 2 6 -0.000527067 -0.000185459 0.000378621 3 6 -0.000395406 0.000545795 0.000124201 4 6 -0.002335725 -0.000649342 0.000872779 5 6 0.002340717 0.001261898 -0.000976783 6 6 0.000921264 -0.002518836 -0.000856898 7 1 0.000193591 -0.000083610 0.000282402 8 1 0.000150075 -0.000208416 -0.000119891 9 1 -0.000102239 0.000049877 -0.000330607 10 1 0.000092756 0.000091686 0.000060570 11 1 -0.000064924 -0.000099805 -0.000082636 12 1 0.000242117 -0.000112640 -0.000305001 13 1 0.000380544 -0.000128128 -0.000046937 14 1 0.000257107 0.000047088 -0.000110713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518836 RMS 0.000856582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002660557 RMS 0.000476532 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= -2.45D-04 DEPred=-2.18D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.6588D+00 4.4208D-01 Trust test= 1.12D+00 RLast= 1.47D-01 DXMaxT set to 9.86D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00566 0.00567 0.00608 0.00625 Eigenvalues --- 0.01661 0.02724 0.03545 0.04212 0.05582 Eigenvalues --- 0.06031 0.09351 0.09385 0.09544 0.12045 Eigenvalues --- 0.15060 0.15992 0.16000 0.16074 0.20659 Eigenvalues --- 0.20798 0.21998 0.28995 0.29454 0.30072 Eigenvalues --- 0.30837 0.30974 0.31291 0.31390 0.31464 Eigenvalues --- 0.31466 0.31470 0.31471 0.31669 0.37509 Eigenvalues --- 0.80575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.49836589D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33342 -0.19506 -0.13836 Iteration 1 RMS(Cart)= 0.02465550 RMS(Int)= 0.00030026 Iteration 2 RMS(Cart)= 0.00035180 RMS(Int)= 0.00008421 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84056 -0.00040 -0.00142 -0.00066 -0.00210 2.83846 R2 2.54137 -0.00264 0.00075 -0.00340 -0.00261 2.53876 R3 2.05241 -0.00014 0.00059 0.00062 0.00121 2.05362 R4 2.90946 0.00017 -0.00017 0.00235 0.00211 2.91157 R5 2.10166 0.00008 -0.00106 -0.00033 -0.00139 2.10027 R6 2.08954 0.00022 0.00014 0.00130 0.00145 2.09099 R7 2.84055 -0.00040 -0.00143 -0.00066 -0.00211 2.83844 R8 2.08952 0.00023 0.00014 0.00132 0.00145 2.09098 R9 2.10166 0.00008 -0.00107 -0.00033 -0.00141 2.10025 R10 2.54140 -0.00266 0.00076 -0.00349 -0.00269 2.53871 R11 2.05241 -0.00014 0.00059 0.00063 0.00122 2.05363 R12 2.76781 0.00062 -0.00257 0.00210 -0.00042 2.76739 R13 2.05501 -0.00038 0.00067 -0.00018 0.00048 2.05550 R14 2.05501 -0.00038 0.00066 -0.00019 0.00047 2.05548 A1 2.11725 0.00000 0.00179 0.00406 0.00564 2.12289 A2 2.02602 -0.00003 0.00023 -0.00149 -0.00119 2.02484 A3 2.13951 0.00003 -0.00183 -0.00263 -0.00439 2.13512 A4 1.96245 -0.00018 0.00181 0.00512 0.00660 1.96905 A5 1.88486 0.00000 0.00018 0.00093 0.00120 1.88607 A6 1.93437 0.00011 -0.00158 -0.00321 -0.00469 1.92968 A7 1.91199 0.00009 0.00016 0.00069 0.00088 1.91287 A8 1.91617 0.00001 -0.00047 -0.00268 -0.00302 1.91315 A9 1.85026 -0.00003 -0.00020 -0.00110 -0.00134 1.84892 A10 1.96243 -0.00017 0.00181 0.00509 0.00657 1.96900 A11 1.91617 0.00001 -0.00048 -0.00271 -0.00305 1.91312 A12 1.91202 0.00009 0.00019 0.00071 0.00093 1.91295 A13 1.93437 0.00011 -0.00159 -0.00323 -0.00471 1.92965 A14 1.88486 0.00000 0.00018 0.00098 0.00125 1.88611 A15 1.85026 -0.00003 -0.00020 -0.00111 -0.00135 1.84892 A16 2.11727 0.00000 0.00180 0.00400 0.00559 2.12287 A17 2.02602 -0.00004 0.00024 -0.00146 -0.00116 2.02486 A18 2.13951 0.00003 -0.00184 -0.00265 -0.00442 2.13509 A19 2.10173 0.00022 0.00004 0.00151 0.00139 2.10311 A20 2.13842 -0.00023 -0.00046 -0.00218 -0.00264 2.13578 A21 2.04304 0.00001 0.00058 0.00068 0.00125 2.04429 A22 2.10169 0.00022 0.00002 0.00155 0.00141 2.10310 A23 2.13843 -0.00023 -0.00045 -0.00218 -0.00263 2.13580 A24 2.04306 0.00001 0.00058 0.00064 0.00122 2.04428 D1 -0.47821 0.00006 0.00812 0.01932 0.02750 -0.45071 D2 1.63335 0.00007 0.00958 0.02402 0.03361 1.66695 D3 -2.63022 0.00010 0.00859 0.02148 0.03015 -2.60008 D4 2.69288 0.00009 0.00385 0.02160 0.02547 2.71835 D5 -1.47875 0.00010 0.00531 0.02630 0.03158 -1.44717 D6 0.54087 0.00013 0.00432 0.02376 0.02812 0.56899 D7 0.02178 0.00023 -0.00112 0.00920 0.00809 0.02988 D8 -3.12079 0.00008 -0.00542 0.01406 0.00862 -3.11218 D9 3.13194 0.00020 0.00348 0.00680 0.01031 -3.14094 D10 -0.01064 0.00005 -0.00082 0.01166 0.01084 0.00020 D11 0.67283 -0.00019 -0.01148 -0.03234 -0.04381 0.62903 D12 2.83497 -0.00017 -0.01260 -0.03490 -0.04751 2.78746 D13 -1.42309 -0.00015 -0.01300 -0.03737 -0.05034 -1.47343 D14 -1.42309 -0.00015 -0.01299 -0.03731 -0.05027 -1.47336 D15 0.73905 -0.00013 -0.01411 -0.03987 -0.05397 0.68508 D16 2.76417 -0.00010 -0.01452 -0.04234 -0.05680 2.70737 D17 2.83499 -0.00017 -0.01258 -0.03484 -0.04743 2.78755 D18 -1.28606 -0.00015 -0.01370 -0.03740 -0.05114 -1.33720 D19 0.73906 -0.00013 -0.01411 -0.03987 -0.05397 0.68510 D20 -0.47787 0.00006 0.00823 0.01829 0.02658 -0.45129 D21 2.69289 0.00010 0.00382 0.02233 0.02618 2.71908 D22 -2.62987 0.00009 0.00872 0.02052 0.02931 -2.60056 D23 0.54089 0.00013 0.00431 0.02456 0.02891 0.56981 D24 1.63370 0.00006 0.00972 0.02303 0.03276 1.66646 D25 -1.47872 0.00010 0.00530 0.02708 0.03236 -1.44636 D26 0.02144 0.00024 -0.00123 0.01027 0.00905 0.03049 D27 -3.12106 0.00009 -0.00548 0.01541 0.00991 -3.11116 D28 3.13193 0.00020 0.00352 0.00599 0.00954 3.14148 D29 -0.01057 0.00005 -0.00073 0.01112 0.01040 -0.00017 D30 0.23354 -0.00022 -0.00279 -0.02535 -0.02817 0.20536 D31 -2.90712 -0.00008 0.00129 -0.02994 -0.02867 -2.93579 D32 -2.90719 -0.00008 0.00123 -0.03020 -0.02898 -2.93618 D33 0.23533 0.00006 0.00531 -0.03480 -0.02948 0.20585 Item Value Threshold Converged? Maximum Force 0.002661 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.080496 0.001800 NO RMS Displacement 0.024637 0.001200 NO Predicted change in Energy=-6.472716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966231 -0.277436 0.291044 2 6 0 -2.488068 -0.206839 0.033752 3 6 0 -1.961933 1.239652 -0.034908 4 6 0 -2.657183 2.158651 0.928516 5 6 0 -3.905731 1.913645 1.359674 6 6 0 -4.618686 0.709894 0.926927 7 1 0 -0.869558 1.246308 0.141185 8 1 0 -1.969570 -0.753767 0.850622 9 1 0 -2.230295 -0.740614 -0.900583 10 1 0 -4.465563 -1.182823 -0.043509 11 1 0 -2.100915 3.042060 1.230416 12 1 0 -4.430788 2.585136 2.035360 13 1 0 -5.683467 0.659368 1.143269 14 1 0 -2.108076 1.641298 -1.060844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502048 0.000000 3 C 2.534761 1.540736 0.000000 4 C 2.838045 2.534708 1.502038 0.000000 5 C 2.438538 2.874767 2.485453 1.343427 0.000000 6 C 1.343453 2.485497 2.874736 2.438523 1.464442 7 H 3.454510 2.177786 1.106497 2.155891 3.338922 8 H 2.127598 1.111417 2.181270 2.993502 3.335106 9 H 2.155918 1.106502 2.177812 3.454501 3.867937 10 H 1.086730 2.206581 3.483765 3.921801 3.445351 11 H 3.921846 3.483853 2.206589 1.086733 2.132461 12 H 3.384195 3.946608 3.491645 2.133698 1.087722 13 H 2.133727 3.491693 3.946473 3.384135 2.186410 14 H 2.993640 2.181317 1.111405 2.127610 3.027316 6 7 8 9 10 6 C 0.000000 7 H 3.867957 0.000000 8 H 3.027530 2.390319 0.000000 9 H 3.338889 2.623880 1.770557 0.000000 10 H 2.132503 4.343506 2.685803 2.434450 0.000000 11 H 3.445327 2.434623 3.817040 4.343560 5.006404 12 H 2.186427 4.250026 4.313869 4.952025 4.303536 13 H 1.087711 4.952009 3.984423 4.249904 2.507070 14 H 3.334953 1.770542 3.067446 2.390424 3.816854 11 12 13 14 11 H 0.000000 12 H 2.506995 0.000000 13 H 4.303429 2.464471 0.000000 14 H 2.685527 3.984006 4.313435 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 0.117139 -1.418114 0.052359 2 6 0 -1.199254 -0.742126 -0.205126 3 6 0 -1.198692 0.742958 0.205231 4 6 0 0.118098 1.417987 -0.052679 5 6 0 1.269324 0.726456 -0.088195 6 6 0 1.268831 -0.727326 0.088180 7 1 0 -2.016444 1.273338 -0.318521 8 1 0 -1.424952 -0.829084 -1.289905 9 1 0 -2.017255 -1.271968 0.318791 10 1 0 0.082105 -2.496727 0.180226 11 1 0 0.083919 2.496710 -0.179862 12 1 0 2.232445 1.206581 -0.246360 13 1 0 2.231561 -1.208010 0.246961 14 1 0 -1.424063 0.830153 1.290047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0874101 5.0147580 2.6585161 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 132.9695595094 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001456 -0.000013 0.000449 Ang= 0.17 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) = 0.310876097490E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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 -0.000994424 0.000769613 0.000412087 2 6 -0.000178499 0.000305970 -0.000375718 3 6 0.000076424 -0.000285209 0.000475597 4 6 -0.001099531 0.000108319 0.000668525 5 6 0.000849339 0.000721297 -0.000224218 6 6 0.000118644 -0.001116272 -0.000322365 7 1 0.000139545 -0.000137186 0.000105362 8 1 0.000154203 -0.000182278 0.000193852 9 1 0.000037928 0.000069154 -0.000204347 10 1 0.000354843 -0.000089256 0.000187731 11 1 0.000050930 -0.000081552 -0.000377419 12 1 0.000146982 -0.000382378 -0.000112101 13 1 0.000343965 0.000178490 -0.000143533 14 1 -0.000000349 0.000121286 -0.000283451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116272 RMS 0.000425766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947220 RMS 0.000209902 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= -8.76D-05 DEPred=-6.47D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.6588D+00 5.8467D-01 Trust test= 1.35D+00 RLast= 1.95D-01 DXMaxT set to 9.86D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00566 0.00567 0.00605 0.00724 Eigenvalues --- 0.01730 0.02691 0.03517 0.04164 0.05568 Eigenvalues --- 0.05996 0.09437 0.09445 0.09631 0.12098 Eigenvalues --- 0.15721 0.15992 0.16000 0.16206 0.20803 Eigenvalues --- 0.21031 0.21998 0.29032 0.29467 0.30630 Eigenvalues --- 0.30840 0.30991 0.31356 0.31390 0.31464 Eigenvalues --- 0.31466 0.31470 0.31471 0.32092 0.41622 Eigenvalues --- 0.77014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.39245601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38903 -0.11293 -0.09014 -0.18595 Iteration 1 RMS(Cart)= 0.02105943 RMS(Int)= 0.00026135 Iteration 2 RMS(Cart)= 0.00027837 RMS(Int)= 0.00013260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83846 0.00006 -0.00245 0.00136 -0.00114 2.83732 R2 2.53876 -0.00095 -0.00046 -0.00174 -0.00213 2.53663 R3 2.05362 -0.00015 0.00100 -0.00033 0.00066 2.05429 R4 2.91157 -0.00025 0.00040 0.00026 0.00053 2.91210 R5 2.10027 0.00030 -0.00162 0.00138 -0.00023 2.10004 R6 2.09099 0.00015 0.00068 0.00077 0.00146 2.09244 R7 2.83844 0.00006 -0.00247 0.00145 -0.00107 2.83737 R8 2.09098 0.00015 0.00068 0.00080 0.00148 2.09246 R9 2.10025 0.00031 -0.00164 0.00139 -0.00025 2.10000 R10 2.53871 -0.00091 -0.00048 -0.00154 -0.00195 2.53676 R11 2.05363 -0.00015 0.00100 -0.00033 0.00067 2.05430 R12 2.76739 0.00035 -0.00293 0.00227 -0.00055 2.76685 R13 2.05550 -0.00038 0.00083 -0.00133 -0.00050 2.05499 R14 2.05548 -0.00037 0.00081 -0.00132 -0.00050 2.05497 A1 2.12289 -0.00007 0.00384 0.00070 0.00425 2.12714 A2 2.02484 -0.00025 -0.00027 -0.00272 -0.00287 2.02196 A3 2.13512 0.00032 -0.00348 0.00187 -0.00149 2.13363 A4 1.96905 0.00002 0.00411 0.00295 0.00652 1.97557 A5 1.88607 -0.00004 0.00093 -0.00132 -0.00024 1.88583 A6 1.92968 0.00008 -0.00357 0.00076 -0.00264 1.92703 A7 1.91287 -0.00004 0.00046 -0.00104 -0.00051 1.91236 A8 1.91315 -0.00005 -0.00150 -0.00138 -0.00267 1.91049 A9 1.84892 0.00003 -0.00063 -0.00019 -0.00089 1.84803 A10 1.96900 0.00002 0.00409 0.00307 0.00661 1.97561 A11 1.91312 -0.00005 -0.00152 -0.00140 -0.00270 1.91043 A12 1.91295 -0.00004 0.00050 -0.00110 -0.00053 1.91242 A13 1.92965 0.00008 -0.00358 0.00080 -0.00261 1.92705 A14 1.88611 -0.00004 0.00095 -0.00141 -0.00030 1.88580 A15 1.84892 0.00003 -0.00064 -0.00020 -0.00091 1.84801 A16 2.12287 -0.00008 0.00383 0.00088 0.00441 2.12728 A17 2.02486 -0.00025 -0.00025 -0.00276 -0.00288 2.02198 A18 2.13509 0.00033 -0.00351 0.00190 -0.00148 2.13361 A19 2.10311 0.00010 0.00035 0.00078 0.00097 2.10408 A20 2.13578 0.00007 -0.00141 0.00058 -0.00081 2.13497 A21 2.04429 -0.00017 0.00116 -0.00136 -0.00017 2.04412 A22 2.10310 0.00010 0.00034 0.00072 0.00091 2.10402 A23 2.13580 0.00007 -0.00139 0.00058 -0.00079 2.13502 A24 2.04428 -0.00017 0.00115 -0.00130 -0.00013 2.04415 D1 -0.45071 0.00009 0.01871 0.01136 0.03015 -0.42056 D2 1.66695 0.00003 0.02249 0.01102 0.03353 1.70048 D3 -2.60008 0.00009 0.02033 0.01046 0.03091 -2.56917 D4 2.71835 0.00014 0.01716 0.01718 0.03438 2.75273 D5 -1.44717 0.00008 0.02094 0.01685 0.03775 -1.40941 D6 0.56899 0.00014 0.01878 0.01628 0.03513 0.60412 D7 0.02988 0.00003 -0.00060 -0.00287 -0.00346 0.02641 D8 -3.11218 -0.00005 0.00055 -0.00675 -0.00623 -3.11841 D9 -3.14094 -0.00003 0.00111 -0.00914 -0.00797 3.13428 D10 0.00020 -0.00011 0.00227 -0.01302 -0.01074 -0.01055 D11 0.62903 -0.00014 -0.02700 -0.01616 -0.04316 0.58587 D12 2.78746 -0.00006 -0.02986 -0.01398 -0.04387 2.74360 D13 -1.47343 -0.00007 -0.03120 -0.01564 -0.04679 -1.52021 D14 -1.47336 -0.00007 -0.03117 -0.01571 -0.04682 -1.52018 D15 0.68508 0.00000 -0.03402 -0.01353 -0.04754 0.63754 D16 2.70737 -0.00001 -0.03537 -0.01519 -0.05045 2.65692 D17 2.78755 -0.00006 -0.02981 -0.01411 -0.04395 2.74360 D18 -1.33720 0.00002 -0.03267 -0.01193 -0.04467 -1.38187 D19 0.68510 0.00000 -0.03401 -0.01359 -0.04758 0.63751 D20 -0.45129 0.00011 0.01846 0.01472 0.03327 -0.41802 D21 2.71908 0.00012 0.01744 0.01362 0.03110 2.75017 D22 -2.60056 0.00010 0.02014 0.01372 0.03397 -2.56659 D23 0.56981 0.00012 0.01912 0.01262 0.03180 0.60160 D24 1.66646 0.00004 0.02230 0.01432 0.03664 1.70310 D25 -1.44636 0.00006 0.02128 0.01322 0.03446 -1.41190 D26 0.03049 0.00002 -0.00034 -0.00638 -0.00672 0.02377 D27 -3.11116 -0.00008 0.00097 -0.01344 -0.01251 -3.12367 D28 3.14148 -0.00001 0.00081 -0.00528 -0.00442 3.13706 D29 -0.00017 -0.00011 0.00212 -0.01235 -0.01021 -0.01038 D30 0.20536 -0.00008 -0.00960 -0.00021 -0.00987 0.19549 D31 -2.93579 0.00000 -0.01069 0.00347 -0.00724 -2.94304 D32 -2.93618 0.00001 -0.01083 0.00649 -0.00437 -2.94055 D33 0.20585 0.00009 -0.01192 0.01018 -0.00174 0.20411 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.074105 0.001800 NO RMS Displacement 0.021043 0.001200 NO Predicted change in Energy=-3.430292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966529 -0.279292 0.299557 2 6 0 -2.492669 -0.205607 0.022704 3 6 0 -1.955605 1.238002 -0.025165 4 6 0 -2.663738 2.164070 0.921072 5 6 0 -3.910466 1.918221 1.353792 6 6 0 -4.618769 0.707430 0.934222 7 1 0 -0.867582 1.233810 0.180400 8 1 0 -1.964026 -0.773249 0.818500 9 1 0 -2.252047 -0.720470 -0.927595 10 1 0 -4.463404 -1.192492 -0.018132 11 1 0 -2.114173 3.055848 1.211716 12 1 0 -4.436111 2.592184 2.026126 13 1 0 -5.681680 0.652474 1.157235 14 1 0 -2.069265 1.643605 -1.053511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501447 0.000000 3 C 2.539968 1.541018 0.000000 4 C 2.837880 2.540020 1.501472 0.000000 5 C 2.437953 2.879686 2.487107 1.342393 0.000000 6 C 1.342325 2.486927 2.879995 2.438057 1.464154 7 H 3.450674 2.176625 1.107280 2.154102 3.332328 8 H 2.126808 1.111293 2.181048 3.021252 3.364399 9 H 2.154064 1.107272 2.176665 3.450744 3.862353 10 H 1.087081 2.204406 3.492335 3.922679 3.444481 11 H 3.922552 3.492005 2.204446 1.087090 2.130974 12 H 3.383329 3.952000 3.492064 2.132072 1.087456 13 H 2.132027 3.491885 3.952790 3.383589 2.185852 14 H 3.021248 2.181077 1.111274 2.126795 3.043114 6 7 8 9 10 6 C 0.000000 7 H 3.862218 0.000000 8 H 3.041951 2.374373 0.000000 9 H 3.332662 2.638865 1.770477 0.000000 10 H 2.130920 4.342383 2.668821 2.437217 0.000000 11 H 3.444572 2.436683 3.852162 4.342377 5.007974 12 H 2.185844 4.241024 4.346919 4.946542 4.301570 13 H 1.087444 4.946484 3.996046 4.241919 2.503913 14 H 3.365632 1.770454 3.058870 2.374472 3.853227 11 12 13 14 11 H 0.000000 12 H 2.503926 0.000000 13 H 4.301894 2.463512 0.000000 14 H 2.669775 3.998240 4.349630 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 0.123660 -1.417721 0.049745 2 6 0 -1.199202 -0.749558 -0.190954 3 6 0 -1.203277 0.743497 0.190497 4 6 0 0.116502 1.418454 -0.048320 5 6 0 1.268679 0.730498 -0.083302 6 6 0 1.272407 -0.724122 0.083470 7 1 0 -2.008797 1.263531 -0.363372 8 1 0 -1.449422 -0.859238 -1.268140 9 1 0 -2.002820 -1.273747 0.361744 10 1 0 0.095032 -2.498428 0.163754 11 1 0 0.082201 2.498738 -0.164836 12 1 0 2.230127 1.214024 -0.239449 13 1 0 2.236652 -1.203129 0.236179 14 1 0 -1.455595 0.851961 1.267298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0867287 5.0107228 2.6505191 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 132.9370884962 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001252 0.000051 -0.001448 Ang= 0.22 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) = 0.310540519444E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.000459184 -0.000325010 0.000032665 2 6 0.000100299 0.000273772 -0.000384002 3 6 0.000111212 -0.000292515 0.000109461 4 6 0.000057256 0.000296502 0.000563859 5 6 0.000116974 0.000338364 0.000243047 6 6 -0.000353464 -0.000207883 -0.000028434 7 1 -0.000051041 -0.000032902 0.000055285 8 1 0.000142680 -0.000185044 0.000269211 9 1 -0.000026033 0.000074399 -0.000009172 10 1 0.000281160 -0.000006600 -0.000096034 11 1 0.000119757 -0.000111356 -0.000275065 12 1 -0.000140622 -0.000105843 -0.000238673 13 1 0.000152285 0.000145798 0.000095945 14 1 -0.000051279 0.000138318 -0.000338091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563859 RMS 0.000220052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384710 RMS 0.000136290 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= -3.36D-05 DEPred=-3.43D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.6588D+00 5.5062D-01 Trust test= 9.78D-01 RLast= 1.84D-01 DXMaxT set to 9.86D-01 ITU= 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00566 0.00583 0.00616 0.00865 Eigenvalues --- 0.01718 0.02705 0.03486 0.04135 0.05559 Eigenvalues --- 0.05968 0.09502 0.09512 0.09665 0.12153 Eigenvalues --- 0.15672 0.15992 0.16000 0.16107 0.20949 Eigenvalues --- 0.21230 0.21998 0.29065 0.29437 0.30718 Eigenvalues --- 0.30841 0.31007 0.31389 0.31463 0.31466 Eigenvalues --- 0.31469 0.31471 0.31542 0.32042 0.39945 Eigenvalues --- 0.80529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.07272062D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94342 0.31724 -0.29533 0.03514 -0.00046 Iteration 1 RMS(Cart)= 0.00827044 RMS(Int)= 0.00006243 Iteration 2 RMS(Cart)= 0.00004872 RMS(Int)= 0.00004736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83732 0.00021 -0.00043 0.00040 -0.00005 2.83727 R2 2.53663 0.00028 -0.00065 0.00058 -0.00006 2.53657 R3 2.05429 -0.00009 0.00023 -0.00029 -0.00006 2.05422 R4 2.91210 -0.00010 0.00048 -0.00071 -0.00027 2.91183 R5 2.10004 0.00036 -0.00028 0.00095 0.00067 2.10071 R6 2.09244 -0.00003 0.00028 -0.00005 0.00023 2.09267 R7 2.83737 0.00020 -0.00044 0.00023 -0.00022 2.83715 R8 2.09246 -0.00004 0.00028 -0.00006 0.00022 2.09267 R9 2.10000 0.00037 -0.00028 0.00098 0.00070 2.10070 R10 2.53676 0.00019 -0.00068 0.00024 -0.00042 2.53634 R11 2.05430 -0.00010 0.00023 -0.00031 -0.00009 2.05422 R12 2.76685 0.00038 0.00006 0.00009 0.00018 2.76703 R13 2.05499 -0.00015 0.00010 -0.00057 -0.00046 2.05453 R14 2.05497 -0.00014 0.00010 -0.00054 -0.00044 2.05453 A1 2.12714 -0.00014 0.00108 0.00021 0.00117 2.12831 A2 2.02196 -0.00022 -0.00017 -0.00190 -0.00201 2.01995 A3 2.13363 0.00036 -0.00092 0.00189 0.00102 2.13465 A4 1.97557 0.00012 0.00117 0.00148 0.00246 1.97803 A5 1.88583 -0.00004 0.00037 -0.00093 -0.00051 1.88532 A6 1.92703 -0.00004 -0.00100 0.00001 -0.00093 1.92610 A7 1.91236 -0.00003 0.00024 -0.00033 -0.00007 1.91229 A8 1.91049 -0.00005 -0.00057 -0.00060 -0.00109 1.90940 A9 1.84803 0.00004 -0.00027 0.00029 0.00000 1.84803 A10 1.97561 0.00013 0.00116 0.00129 0.00226 1.97787 A11 1.91043 -0.00004 -0.00058 -0.00043 -0.00094 1.90949 A12 1.91242 -0.00004 0.00025 -0.00042 -0.00015 1.91227 A13 1.92705 -0.00006 -0.00101 -0.00006 -0.00100 1.92604 A14 1.88580 -0.00003 0.00039 -0.00077 -0.00033 1.88547 A15 1.84801 0.00004 -0.00027 0.00032 0.00003 1.84804 A16 2.12728 -0.00012 0.00105 -0.00024 0.00071 2.12799 A17 2.02198 -0.00023 -0.00016 -0.00190 -0.00203 2.01995 A18 2.13361 0.00035 -0.00093 0.00190 0.00101 2.13461 A19 2.10408 0.00002 0.00026 0.00034 0.00054 2.10462 A20 2.13497 0.00017 -0.00059 0.00115 0.00059 2.13556 A21 2.04412 -0.00019 0.00032 -0.00147 -0.00112 2.04301 A22 2.10402 0.00002 0.00027 0.00050 0.00071 2.10473 A23 2.13502 0.00018 -0.00059 0.00105 0.00049 2.13551 A24 2.04415 -0.00019 0.00031 -0.00157 -0.00123 2.04292 D1 -0.42056 0.00005 0.00488 0.00843 0.01335 -0.40721 D2 1.70048 0.00006 0.00618 0.00831 0.01449 1.71497 D3 -2.56917 0.00006 0.00553 0.00814 0.01370 -2.55547 D4 2.75273 -0.00001 0.00514 0.00123 0.00639 2.75912 D5 -1.40941 0.00000 0.00643 0.00111 0.00753 -1.40188 D6 0.60412 0.00001 0.00578 0.00094 0.00675 0.61086 D7 0.02641 -0.00001 0.00183 -0.00387 -0.00203 0.02438 D8 -3.11841 -0.00004 0.00352 -0.01065 -0.00715 -3.12556 D9 3.13428 0.00004 0.00157 0.00372 0.00532 3.13960 D10 -0.01055 0.00001 0.00326 -0.00306 0.00021 -0.01034 D11 0.58587 0.00002 -0.00788 -0.00636 -0.01424 0.57163 D12 2.74360 0.00000 -0.00879 -0.00585 -0.01465 2.72895 D13 -1.52021 0.00001 -0.00930 -0.00594 -0.01522 -1.53544 D14 -1.52018 0.00002 -0.00928 -0.00593 -0.01519 -1.53537 D15 0.63754 0.00000 -0.01019 -0.00541 -0.01559 0.62195 D16 2.65692 0.00000 -0.01070 -0.00550 -0.01617 2.64075 D17 2.74360 0.00002 -0.00876 -0.00576 -0.01453 2.72907 D18 -1.38187 0.00000 -0.00967 -0.00524 -0.01494 -1.39680 D19 0.63751 0.00000 -0.01019 -0.00533 -0.01551 0.62200 D20 -0.41802 -0.00002 0.00446 0.00048 0.00497 -0.41305 D21 2.75017 0.00006 0.00552 0.01039 0.01592 2.76609 D22 -2.56659 -0.00001 0.00513 0.00016 0.00532 -2.56127 D23 0.60160 0.00007 0.00618 0.01007 0.01627 0.61787 D24 1.70310 -0.00001 0.00577 0.00024 0.00601 1.70911 D25 -1.41190 0.00006 0.00683 0.01015 0.01696 -1.39494 D26 0.02377 0.00005 0.00228 0.00443 0.00671 0.03048 D27 -3.12367 0.00010 0.00420 0.00979 0.01399 -3.10969 D28 3.13706 -0.00004 0.00116 -0.00617 -0.00500 3.13205 D29 -0.01038 0.00001 0.00309 -0.00082 0.00227 -0.00811 D30 0.19549 -0.00007 -0.00573 -0.00305 -0.00880 0.18669 D31 -2.94304 -0.00004 -0.00732 0.00338 -0.00395 -2.94699 D32 -2.94055 -0.00013 -0.00756 -0.00814 -0.01570 -2.95625 D33 0.20411 -0.00009 -0.00915 -0.00171 -0.01085 0.19325 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.024528 0.001800 NO RMS Displacement 0.008268 0.001200 NO Predicted change in Energy=-8.446080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.965789 -0.281703 0.305218 2 6 0 -2.493920 -0.205567 0.018751 3 6 0 -1.953662 1.236955 -0.020642 4 6 0 -2.663758 2.163627 0.923345 5 6 0 -3.911546 1.919430 1.353248 6 6 0 -4.617759 0.705197 0.939822 7 1 0 -0.866951 1.228792 0.192231 8 1 0 -1.960182 -0.781652 0.805520 9 1 0 -2.261014 -0.711850 -0.938201 10 1 0 -4.461820 -1.195351 -0.012393 11 1 0 -2.117022 3.059779 1.205584 12 1 0 -4.443124 2.600087 2.013671 13 1 0 -5.680289 0.650727 1.163628 14 1 0 -2.059228 1.646061 -1.048863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501419 0.000000 3 C 2.541882 1.540876 0.000000 4 C 2.838487 2.541696 1.501356 0.000000 5 C 2.438502 2.882040 2.487299 1.342171 0.000000 6 C 1.342295 2.487680 2.881436 2.438322 1.464247 7 H 3.449226 2.175893 1.107394 2.153360 3.330840 8 H 2.126666 1.111645 2.181137 3.030441 3.376931 9 H 2.153457 1.107395 2.175826 3.449047 3.859873 10 H 1.087049 2.203014 3.493857 3.923183 3.445233 11 H 3.923531 3.494726 2.202954 1.087045 2.131318 12 H 3.383987 3.956108 3.491988 2.132006 1.087211 13 H 2.132088 3.492410 3.953973 3.383202 2.184951 14 H 3.030641 2.181120 1.111643 2.126719 3.045644 6 7 8 9 10 6 C 0.000000 7 H 3.860260 0.000000 8 H 3.048191 2.369211 0.000000 9 H 3.330050 2.643365 1.770857 0.000000 10 H 2.131457 4.340670 2.664267 2.436070 0.000000 11 H 3.445050 2.437637 3.865390 4.340706 5.008759 12 H 2.185007 4.241121 4.365866 4.944095 4.302398 13 H 1.087210 4.944288 4.002392 4.238601 2.505134 14 H 3.374341 1.770862 3.056523 2.369115 3.862686 11 12 13 14 11 H 0.000000 12 H 2.505009 0.000000 13 H 4.301413 2.460315 0.000000 14 H 2.661667 3.996528 4.358656 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 0.112577 -1.419238 0.047032 2 6 0 -1.206618 -0.740834 -0.184809 3 6 0 -1.197278 0.754728 0.186008 4 6 0 0.128926 1.417524 -0.050543 5 6 0 1.275399 0.720324 -0.081084 6 6 0 1.266904 -0.734995 0.080153 7 1 0 -1.995136 1.278129 -0.375949 8 1 0 -1.468718 -0.856449 -1.258910 9 1 0 -2.008635 -1.254829 0.379906 10 1 0 0.074059 -2.499523 0.161818 11 1 0 0.103562 2.498895 -0.158527 12 1 0 2.242435 1.196529 -0.222855 13 1 0 2.227284 -1.221144 0.232970 14 1 0 -1.454315 0.873340 1.261002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0856790 5.0091923 2.6473658 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 132.9219931145 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000441 -0.000144 0.004189 Ang= 0.48 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) = 0.310521406807E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000418248 -0.000007796 -0.000409120 2 6 0.000190086 0.000058268 -0.000051154 3 6 0.000273808 -0.000416179 0.000246554 4 6 -0.000067057 0.000622044 -0.000228599 5 6 -0.000134278 0.000237873 0.000076285 6 6 -0.000197177 -0.000099302 -0.000255561 7 1 -0.000019553 -0.000011041 -0.000001458 8 1 0.000088543 -0.000088500 0.000149308 9 1 -0.000044559 0.000007135 0.000026099 10 1 0.000172814 -0.000075895 0.000125153 11 1 0.000153192 -0.000153356 0.000047457 12 1 0.000000615 -0.000145708 0.000155604 13 1 0.000058735 -0.000034281 0.000262331 14 1 -0.000056920 0.000106738 -0.000142901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622044 RMS 0.000196839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317424 RMS 0.000106665 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= -1.91D-06 DEPred=-8.45D-06 R= 2.26D-01 Trust test= 2.26D-01 RLast= 6.72D-02 DXMaxT set to 9.86D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00567 0.00590 0.00817 0.01655 Eigenvalues --- 0.02175 0.02631 0.03477 0.04080 0.05557 Eigenvalues --- 0.05953 0.09495 0.09522 0.09680 0.12217 Eigenvalues --- 0.14432 0.15990 0.16000 0.16033 0.20991 Eigenvalues --- 0.21057 0.21999 0.29151 0.29358 0.30565 Eigenvalues --- 0.30871 0.30982 0.31304 0.31392 0.31466 Eigenvalues --- 0.31467 0.31471 0.31478 0.31651 0.38816 Eigenvalues --- 0.82077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.69306003D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.43589 0.67163 0.04675 -0.18930 0.03503 Iteration 1 RMS(Cart)= 0.00370760 RMS(Int)= 0.00003895 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00003689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83727 0.00021 -0.00036 0.00042 0.00005 2.83732 R2 2.53657 0.00015 -0.00069 0.00051 -0.00016 2.53641 R3 2.05422 -0.00005 0.00024 -0.00033 -0.00009 2.05413 R4 2.91183 -0.00001 0.00050 -0.00058 -0.00012 2.91172 R5 2.10071 0.00019 -0.00055 0.00096 0.00041 2.10112 R6 2.09267 -0.00004 0.00023 -0.00019 0.00004 2.09272 R7 2.83715 0.00023 -0.00026 0.00044 0.00016 2.83731 R8 2.09267 -0.00002 0.00025 -0.00019 0.00005 2.09273 R9 2.10070 0.00018 -0.00057 0.00097 0.00041 2.10111 R10 2.53634 0.00032 -0.00048 0.00049 0.00003 2.53636 R11 2.05422 -0.00004 0.00026 -0.00034 -0.00009 2.05413 R12 2.76703 0.00031 -0.00008 0.00037 0.00032 2.76734 R13 2.05453 0.00000 0.00023 -0.00041 -0.00018 2.05435 R14 2.05453 0.00000 0.00022 -0.00039 -0.00018 2.05435 A1 2.12831 -0.00007 0.00051 -0.00035 0.00008 2.12838 A2 2.01995 -0.00010 0.00062 -0.00158 -0.00092 2.01903 A3 2.13465 0.00017 -0.00127 0.00188 0.00065 2.13531 A4 1.97803 0.00008 0.00015 0.00088 0.00088 1.97891 A5 1.88532 -0.00001 0.00049 -0.00074 -0.00021 1.88511 A6 1.92610 -0.00007 -0.00040 -0.00007 -0.00042 1.92568 A7 1.91229 -0.00004 0.00010 -0.00019 -0.00007 1.91223 A8 1.90940 0.00001 -0.00007 -0.00025 -0.00026 1.90913 A9 1.84803 0.00002 -0.00027 0.00033 0.00004 1.84807 A10 1.97787 0.00008 0.00027 0.00092 0.00104 1.97890 A11 1.90949 -0.00003 -0.00017 -0.00028 -0.00039 1.90910 A12 1.91227 0.00000 0.00015 -0.00018 -0.00001 1.91226 A13 1.92604 -0.00002 -0.00036 -0.00006 -0.00037 1.92567 A14 1.88547 -0.00006 0.00039 -0.00079 -0.00035 1.88512 A15 1.84804 0.00002 -0.00029 0.00033 0.00002 1.84806 A16 2.12799 -0.00010 0.00078 -0.00030 0.00041 2.12839 A17 2.01995 -0.00009 0.00063 -0.00159 -0.00091 2.01904 A18 2.13461 0.00019 -0.00127 0.00190 0.00068 2.13530 A19 2.10462 0.00000 -0.00003 0.00042 0.00034 2.10496 A20 2.13556 0.00009 -0.00078 0.00104 0.00029 2.13585 A21 2.04301 -0.00009 0.00078 -0.00145 -0.00064 2.04237 A22 2.10473 0.00002 -0.00013 0.00041 0.00024 2.10496 A23 2.13551 0.00008 -0.00072 0.00105 0.00035 2.13586 A24 2.04292 -0.00010 0.00085 -0.00144 -0.00056 2.04236 D1 -0.40721 -0.00005 -0.00064 0.00122 0.00060 -0.40661 D2 1.71497 -0.00006 -0.00009 0.00102 0.00093 1.71590 D3 -2.55547 -0.00008 -0.00035 0.00095 0.00063 -2.55484 D4 2.75912 0.00010 0.00444 0.00339 0.00784 2.76696 D5 -1.40188 0.00009 0.00499 0.00319 0.00817 -1.39371 D6 0.61086 0.00007 0.00473 0.00313 0.00787 0.61873 D7 0.02438 0.00006 0.00157 0.00251 0.00408 0.02845 D8 -3.12556 0.00021 0.00561 0.00544 0.01105 -3.11451 D9 3.13960 -0.00011 -0.00381 0.00014 -0.00367 3.13593 D10 -0.01034 0.00005 0.00023 0.00307 0.00330 -0.00703 D11 0.57163 0.00001 -0.00225 -0.00320 -0.00545 0.56618 D12 2.72895 0.00002 -0.00265 -0.00283 -0.00549 2.72345 D13 -1.53544 0.00003 -0.00302 -0.00269 -0.00569 -1.54112 D14 -1.53537 0.00000 -0.00303 -0.00270 -0.00572 -1.54109 D15 0.62195 0.00001 -0.00343 -0.00233 -0.00576 0.61619 D16 2.64075 0.00002 -0.00380 -0.00219 -0.00596 2.63479 D17 2.72907 -0.00001 -0.00272 -0.00285 -0.00558 2.72349 D18 -1.39680 0.00000 -0.00312 -0.00248 -0.00562 -1.40242 D19 0.62200 0.00001 -0.00348 -0.00233 -0.00581 0.61619 D20 -0.41305 0.00010 0.00427 0.00204 0.00634 -0.40671 D21 2.76609 -0.00008 -0.00117 0.00164 0.00050 2.76659 D22 -2.56127 0.00009 0.00457 0.00178 0.00637 -2.55489 D23 0.61787 -0.00009 -0.00088 0.00139 0.00053 0.61841 D24 1.70911 0.00011 0.00489 0.00186 0.00675 1.71585 D25 -1.39494 -0.00007 -0.00055 0.00146 0.00090 -1.39403 D26 0.03048 -0.00009 -0.00356 0.00164 -0.00192 0.02856 D27 -3.10969 -0.00022 -0.00679 -0.00077 -0.00758 -3.11727 D28 3.13205 0.00010 0.00226 0.00199 0.00428 3.13633 D29 -0.00811 -0.00004 -0.00097 -0.00043 -0.00138 -0.00950 D30 0.18669 -0.00001 0.00060 -0.00422 -0.00364 0.18305 D31 -2.94699 -0.00016 -0.00323 -0.00702 -0.01025 -2.95724 D32 -2.95625 0.00011 0.00367 -0.00193 0.00173 -2.95453 D33 0.19325 -0.00003 -0.00016 -0.00473 -0.00488 0.18837 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.015466 0.001800 NO RMS Displacement 0.003706 0.001200 NO Predicted change in Energy=-7.335407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966914 -0.280694 0.303194 2 6 0 -2.494947 -0.204907 0.016987 3 6 0 -1.952533 1.236813 -0.019601 4 6 0 -2.665316 2.165673 0.920340 5 6 0 -3.913074 1.921195 1.350212 6 6 0 -4.618471 0.705474 0.939174 7 1 0 -0.866933 1.226732 0.198936 8 1 0 -1.961765 -0.783445 0.802642 9 1 0 -2.262752 -0.709416 -0.941100 10 1 0 -4.461132 -1.196828 -0.009878 11 1 0 -2.117523 3.060765 1.203712 12 1 0 -4.443848 2.599935 2.013093 13 1 0 -5.678801 0.647174 1.171812 14 1 0 -2.052055 1.646061 -1.048601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501447 0.000000 3 C 2.542588 1.540815 0.000000 4 C 2.838967 2.542582 1.501442 0.000000 5 C 2.438741 2.882513 2.487667 1.342185 0.000000 6 C 1.342208 2.487685 2.882499 2.438719 1.464416 7 H 3.448635 2.175575 1.107423 2.153186 3.329668 8 H 2.126694 1.111865 2.181195 3.034161 3.379721 9 H 2.153193 1.107418 2.175593 3.448645 3.859247 10 H 1.086999 2.202387 3.495107 3.923859 3.445616 11 H 3.923841 3.495051 2.202389 1.086999 2.131686 12 H 3.383672 3.955981 3.492363 2.132105 1.087116 13 H 2.132134 3.492361 3.956288 3.383810 2.184662 14 H 3.034208 2.181218 1.111858 2.126690 3.048507 6 7 8 9 10 6 C 0.000000 7 H 3.859235 0.000000 8 H 3.048542 2.367263 0.000000 9 H 3.329678 2.645120 1.771076 0.000000 10 H 2.131714 4.339990 2.660433 2.436723 0.000000 11 H 3.445594 2.436642 3.868213 4.339997 5.009231 12 H 2.184669 4.239242 4.367286 4.943303 4.302106 13 H 1.087115 4.943324 3.999914 4.239591 2.505883 14 H 3.379710 1.771072 3.055774 2.367324 3.868412 11 12 13 14 11 H 0.000000 12 H 2.505843 0.000000 13 H 4.302225 2.458889 0.000000 14 H 2.660561 4.000565 4.368214 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 0.121606 -1.418598 0.048792 2 6 0 -1.201934 -0.748763 -0.183390 3 6 0 -1.202576 0.747783 0.183296 4 6 0 0.120448 1.418696 -0.048675 5 6 0 1.271117 0.728417 -0.079293 6 6 0 1.271707 -0.727341 0.079706 7 1 0 -2.000910 1.264830 -0.383899 8 1 0 -1.464433 -0.869096 -1.257102 9 1 0 -1.999946 -1.266484 0.383635 10 1 0 0.089671 -2.499563 0.158611 11 1 0 0.087615 2.499597 -0.158864 12 1 0 2.234980 1.209734 -0.224631 13 1 0 2.236187 -1.208124 0.222692 14 1 0 -1.465374 0.867944 1.256947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0846861 5.0085528 2.6459889 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 132.9138859935 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000167 0.000105 -0.003121 Ang= 0.36 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) = 0.310469724820E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000165196 -0.000216160 0.000025158 2 6 0.000149679 0.000126281 -0.000221011 3 6 0.000148073 -0.000228543 0.000017182 4 6 0.000058863 0.000280935 0.000032541 5 6 0.000010179 0.000009353 0.000172947 6 6 -0.000095519 -0.000047331 0.000028754 7 1 -0.000021221 0.000023418 -0.000005387 8 1 0.000004892 -0.000036465 0.000078814 9 1 -0.000011789 -0.000007141 0.000023691 10 1 0.000056524 -0.000003247 -0.000018387 11 1 0.000039402 -0.000033114 -0.000032764 12 1 -0.000073019 0.000025101 0.000000089 13 1 -0.000062805 0.000062357 -0.000035013 14 1 -0.000038062 0.000044556 -0.000066615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280935 RMS 0.000097778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202544 RMS 0.000058164 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= -5.17D-06 DEPred=-7.34D-06 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.6588D+00 9.5145D-02 Trust test= 7.05D-01 RLast= 3.17D-02 DXMaxT set to 9.86D-01 ITU= 1 0 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00573 0.00598 0.00976 0.01567 Eigenvalues --- 0.02457 0.02708 0.03473 0.04095 0.05555 Eigenvalues --- 0.05938 0.09498 0.09531 0.09734 0.12242 Eigenvalues --- 0.13119 0.15991 0.16000 0.16031 0.20773 Eigenvalues --- 0.21007 0.21999 0.29120 0.29230 0.29885 Eigenvalues --- 0.30873 0.31033 0.31187 0.31392 0.31466 Eigenvalues --- 0.31469 0.31472 0.31485 0.31845 0.37925 Eigenvalues --- 0.80356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.52096847D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98208 0.11030 -0.06125 -0.12142 0.09029 Iteration 1 RMS(Cart)= 0.00091777 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83732 0.00018 0.00015 0.00035 0.00050 2.83783 R2 2.53641 0.00017 0.00017 -0.00016 0.00000 2.53640 R3 2.05413 -0.00002 -0.00009 -0.00011 -0.00020 2.05393 R4 2.91172 -0.00001 -0.00020 0.00005 -0.00013 2.91158 R5 2.10112 0.00008 0.00017 0.00020 0.00038 2.10150 R6 2.09272 -0.00002 -0.00006 -0.00007 -0.00014 2.09258 R7 2.83731 0.00018 0.00013 0.00042 0.00055 2.83787 R8 2.09273 -0.00002 -0.00007 -0.00007 -0.00014 2.09259 R9 2.10111 0.00008 0.00018 0.00021 0.00039 2.10149 R10 2.53636 0.00020 0.00014 0.00004 0.00017 2.53653 R11 2.05413 -0.00002 -0.00010 -0.00010 -0.00019 2.05394 R12 2.76734 0.00018 0.00003 0.00058 0.00060 2.76794 R13 2.05435 0.00005 -0.00010 0.00014 0.00004 2.05439 R14 2.05435 0.00005 -0.00010 0.00013 0.00004 2.05439 A1 2.12838 -0.00004 -0.00027 -0.00022 -0.00045 2.12794 A2 2.01903 -0.00004 -0.00015 -0.00018 -0.00035 2.01868 A3 2.13531 0.00008 0.00043 0.00036 0.00077 2.13608 A4 1.97891 0.00005 -0.00018 0.00019 0.00009 1.97899 A5 1.88511 -0.00003 -0.00016 -0.00031 -0.00049 1.88462 A6 1.92568 -0.00003 0.00026 -0.00024 0.00000 1.92568 A7 1.91223 -0.00001 -0.00010 0.00005 -0.00006 1.91217 A8 1.90913 0.00001 0.00009 0.00024 0.00030 1.90944 A9 1.84807 0.00001 0.00009 0.00005 0.00015 1.84822 A10 1.97890 0.00005 -0.00020 0.00026 0.00014 1.97904 A11 1.90910 0.00001 0.00011 0.00027 0.00035 1.90945 A12 1.91226 -0.00002 -0.00011 -0.00002 -0.00014 1.91212 A13 1.92567 -0.00003 0.00026 -0.00021 0.00002 1.92569 A14 1.88512 -0.00003 -0.00015 -0.00036 -0.00052 1.88459 A15 1.84806 0.00001 0.00010 0.00004 0.00014 1.84821 A16 2.12839 -0.00005 -0.00031 -0.00011 -0.00037 2.12802 A17 2.01904 -0.00003 -0.00016 -0.00019 -0.00037 2.01867 A18 2.13530 0.00009 0.00043 0.00038 0.00080 2.13609 A19 2.10496 0.00000 -0.00005 0.00014 0.00012 2.10508 A20 2.13585 0.00004 0.00026 0.00010 0.00034 2.13619 A21 2.04237 -0.00005 -0.00021 -0.00023 -0.00045 2.04192 A22 2.10496 0.00000 -0.00004 0.00008 0.00007 2.10503 A23 2.13586 0.00004 0.00025 0.00010 0.00033 2.13620 A24 2.04236 -0.00004 -0.00022 -0.00018 -0.00041 2.04195 D1 -0.40661 0.00002 -0.00032 -0.00069 -0.00103 -0.40764 D2 1.71590 0.00002 -0.00067 -0.00072 -0.00139 1.71451 D3 -2.55484 0.00000 -0.00051 -0.00097 -0.00149 -2.55633 D4 2.76696 0.00000 -0.00078 0.00071 -0.00007 2.76689 D5 -1.39371 -0.00001 -0.00113 0.00069 -0.00044 -1.39415 D6 0.61873 -0.00003 -0.00096 0.00044 -0.00053 0.61820 D7 0.02845 -0.00003 -0.00110 0.00101 -0.00009 0.02836 D8 -3.11451 -0.00006 -0.00183 -0.00115 -0.00297 -3.11749 D9 3.13593 0.00000 -0.00062 -0.00050 -0.00113 3.13480 D10 -0.00703 -0.00003 -0.00135 -0.00266 -0.00401 -0.01105 D11 0.56618 0.00000 0.00139 -0.00067 0.00072 0.56690 D12 2.72345 0.00000 0.00167 -0.00056 0.00111 2.72456 D13 -1.54112 0.00001 0.00178 -0.00038 0.00140 -1.53972 D14 -1.54109 0.00001 0.00178 -0.00044 0.00133 -1.53976 D15 0.61619 0.00001 0.00206 -0.00033 0.00172 0.61790 D16 2.63479 0.00003 0.00217 -0.00015 0.00201 2.63680 D17 2.72349 0.00000 0.00167 -0.00067 0.00101 2.72450 D18 -1.40242 0.00000 0.00195 -0.00056 0.00140 -1.40102 D19 0.61619 0.00001 0.00206 -0.00037 0.00169 0.61788 D20 -0.40671 0.00002 -0.00102 0.00203 0.00100 -0.40572 D21 2.76659 0.00001 0.00007 -0.00105 -0.00099 2.76560 D22 -2.55489 -0.00001 -0.00121 0.00165 0.00042 -2.55447 D23 0.61841 -0.00002 -0.00013 -0.00142 -0.00156 0.61685 D24 1.71585 0.00001 -0.00138 0.00192 0.00054 1.71639 D25 -1.39403 0.00000 -0.00030 -0.00115 -0.00145 -1.39548 D26 0.02856 -0.00003 -0.00037 -0.00183 -0.00220 0.02636 D27 -3.11727 0.00002 0.00014 0.00110 0.00125 -3.11602 D28 3.13633 -0.00002 -0.00154 0.00144 -0.00011 3.13622 D29 -0.00950 0.00002 -0.00102 0.00437 0.00334 -0.00616 D30 0.18305 0.00001 0.00149 0.00024 0.00174 0.18479 D31 -2.95724 0.00004 0.00218 0.00228 0.00447 -2.95277 D32 -2.95453 -0.00003 0.00100 -0.00254 -0.00154 -2.95606 D33 0.18837 0.00000 0.00169 -0.00049 0.00120 0.18957 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003652 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-7.392393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967143 -0.280920 0.302970 2 6 0 -2.494858 -0.204871 0.017070 3 6 0 -1.952672 1.236851 -0.019867 4 6 0 -2.665204 2.166033 0.920414 5 6 0 -3.912438 1.920574 1.351531 6 6 0 -4.618354 0.705100 0.939529 7 1 0 -0.866962 1.227277 0.197770 8 1 0 -1.962102 -0.782939 0.803642 9 1 0 -2.262244 -0.710015 -0.940498 10 1 0 -4.460701 -1.197284 -0.010102 11 1 0 -2.116680 3.060522 1.203885 12 1 0 -4.444005 2.599489 2.013632 13 1 0 -5.679297 0.648529 1.169879 14 1 0 -2.053405 1.646186 -1.048935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501714 0.000000 3 C 2.542823 1.540744 0.000000 4 C 2.839694 2.542879 1.501736 0.000000 5 C 2.439067 2.882332 2.487749 1.342276 0.000000 6 C 1.342207 2.487612 2.882544 2.439157 1.464732 7 H 3.449180 2.175717 1.107350 2.153404 3.329677 8 H 2.126708 1.112064 2.181240 3.033879 3.378310 9 H 2.153373 1.107346 2.175703 3.449206 3.859603 10 H 1.086893 2.202308 3.495042 3.924483 3.446110 11 H 3.924423 3.494902 2.202327 1.086897 2.132142 12 H 3.383861 3.955991 3.492655 2.132402 1.087136 13 H 2.132341 3.492551 3.955926 3.383756 2.184693 14 H 3.033772 2.181206 1.112062 2.126705 3.048529 6 7 8 9 10 6 C 0.000000 7 H 3.859510 0.000000 8 H 3.047688 2.367991 0.000000 9 H 3.329911 2.644913 1.771278 0.000000 10 H 2.132069 4.340122 2.660236 2.436448 0.000000 11 H 3.446196 2.436155 3.867335 4.340105 5.009701 12 H 2.184675 4.239758 4.366319 4.943660 4.302471 13 H 1.087134 4.943532 4.000096 4.239762 2.506862 14 H 3.379141 1.771272 3.056309 2.367922 3.867760 11 12 13 14 11 H 0.000000 12 H 2.506926 0.000000 13 H 4.302453 2.458477 0.000000 14 H 2.660742 4.000383 4.366411 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 0.122176 -1.418879 0.049016 2 6 0 -1.201604 -0.749104 -0.183697 3 6 0 -1.202900 0.747227 0.183567 4 6 0 0.119975 1.419148 -0.048244 5 6 0 1.270751 0.728936 -0.080273 6 6 0 1.271933 -0.727040 0.079638 7 1 0 -2.001637 1.264358 -0.382839 8 1 0 -1.462854 -0.869006 -1.257968 9 1 0 -1.999865 -1.267484 0.382234 10 1 0 0.090019 -2.499778 0.158375 11 1 0 0.085992 2.499868 -0.158855 12 1 0 2.234811 1.210303 -0.224289 13 1 0 2.236567 -1.206654 0.225626 14 1 0 -1.465022 0.866667 1.257675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830778 5.0085139 2.6457443 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 132.9086238338 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000015 -0.000189 Ang= -0.02 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) = 0.310465488339E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-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 0.000046170 -0.000135961 0.000104438 2 6 0.000070838 0.000059405 -0.000033528 3 6 -0.000008721 -0.000064548 -0.000041921 4 6 0.000046111 -0.000060302 0.000124907 5 6 -0.000048525 0.000029450 -0.000124253 6 6 -0.000022398 0.000142519 -0.000075641 7 1 -0.000017428 0.000006555 0.000001120 8 1 -0.000010366 0.000007494 0.000001085 9 1 -0.000006836 0.000002579 0.000012252 10 1 -0.000011473 0.000017785 -0.000057785 11 1 -0.000017704 0.000022194 -0.000038957 12 1 0.000003288 -0.000019054 0.000062039 13 1 -0.000015497 -0.000010111 0.000058049 14 1 -0.000007458 0.000001993 0.000008195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142519 RMS 0.000055344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089552 RMS 0.000020396 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= -4.24D-07 DEPred=-7.39D-07 R= 5.73D-01 Trust test= 5.73D-01 RLast= 1.03D-02 DXMaxT set to 9.86D-01 ITU= 0 1 0 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00582 0.00906 0.01388 0.01723 Eigenvalues --- 0.02665 0.02719 0.03482 0.03989 0.05555 Eigenvalues --- 0.05731 0.08815 0.09533 0.09692 0.11117 Eigenvalues --- 0.12244 0.15992 0.16003 0.16053 0.20221 Eigenvalues --- 0.21006 0.22001 0.28198 0.29340 0.29547 Eigenvalues --- 0.30978 0.31076 0.31367 0.31393 0.31466 Eigenvalues --- 0.31469 0.31478 0.31492 0.31995 0.38245 Eigenvalues --- 0.75318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.30423786D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66656 0.36976 0.00885 -0.08771 0.04254 Iteration 1 RMS(Cart)= 0.00089891 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83783 0.00003 -0.00012 0.00046 0.00034 2.83817 R2 2.53640 0.00009 0.00008 0.00005 0.00014 2.53654 R3 2.05393 0.00001 0.00003 -0.00013 -0.00010 2.05383 R4 2.91158 -0.00006 0.00001 -0.00019 -0.00018 2.91141 R5 2.10150 -0.00001 -0.00007 0.00024 0.00017 2.10167 R6 2.09258 -0.00001 0.00000 -0.00009 -0.00010 2.09248 R7 2.83787 0.00002 -0.00014 0.00043 0.00029 2.83816 R8 2.09259 -0.00002 0.00000 -0.00010 -0.00011 2.09248 R9 2.10149 -0.00001 -0.00007 0.00025 0.00018 2.10167 R10 2.53653 0.00000 0.00001 -0.00003 -0.00002 2.53651 R11 2.05394 0.00000 0.00003 -0.00014 -0.00011 2.05383 R12 2.76794 -0.00004 -0.00016 0.00040 0.00024 2.76819 R13 2.05439 0.00002 -0.00002 0.00006 0.00004 2.05443 R14 2.05439 0.00003 -0.00002 0.00006 0.00005 2.05443 A1 2.12794 -0.00001 0.00002 -0.00025 -0.00022 2.12772 A2 2.01868 0.00000 0.00012 -0.00024 -0.00013 2.01855 A3 2.13608 0.00001 -0.00012 0.00055 0.00042 2.13650 A4 1.97899 0.00000 -0.00016 0.00010 -0.00005 1.97895 A5 1.88462 0.00000 0.00014 -0.00040 -0.00026 1.88436 A6 1.92568 0.00000 0.00005 0.00001 0.00006 1.92573 A7 1.91217 0.00000 0.00003 -0.00008 -0.00005 1.91212 A8 1.90944 0.00000 -0.00005 0.00026 0.00021 1.90965 A9 1.84822 0.00000 -0.00001 0.00011 0.00010 1.84832 A10 1.97904 0.00001 -0.00019 0.00006 -0.00011 1.97893 A11 1.90945 0.00000 -0.00006 0.00026 0.00019 1.90965 A12 1.91212 0.00001 0.00006 -0.00006 0.00000 1.91212 A13 1.92569 -0.00001 0.00004 0.00000 0.00004 1.92573 A14 1.88459 -0.00001 0.00016 -0.00038 -0.00023 1.88437 A15 1.84821 0.00000 -0.00001 0.00012 0.00011 1.84832 A16 2.12802 0.00001 -0.00002 -0.00034 -0.00035 2.12767 A17 2.01867 0.00000 0.00012 -0.00024 -0.00013 2.01855 A18 2.13609 0.00000 -0.00013 0.00055 0.00042 2.13651 A19 2.10508 0.00000 -0.00004 0.00003 -0.00001 2.10507 A20 2.13619 0.00001 -0.00004 0.00027 0.00022 2.13641 A21 2.04192 -0.00001 0.00008 -0.00030 -0.00021 2.04170 A22 2.10503 0.00000 -0.00002 0.00007 0.00006 2.10509 A23 2.13620 0.00002 -0.00004 0.00025 0.00020 2.13640 A24 2.04195 -0.00001 0.00007 -0.00032 -0.00025 2.04169 D1 -0.40764 0.00002 -0.00032 0.00101 0.00069 -0.40694 D2 1.71451 0.00002 -0.00027 0.00069 0.00041 1.71493 D3 -2.55633 0.00001 -0.00018 0.00059 0.00041 -2.55591 D4 2.76689 -0.00001 -0.00086 -0.00099 -0.00186 2.76503 D5 -1.39415 -0.00002 -0.00082 -0.00132 -0.00214 -1.39628 D6 0.61820 -0.00002 -0.00073 -0.00141 -0.00214 0.61606 D7 0.02836 -0.00002 0.00023 -0.00218 -0.00195 0.02641 D8 -3.11749 0.00001 0.00134 -0.00081 0.00053 -3.11696 D9 3.13480 0.00001 0.00082 -0.00006 0.00076 3.13556 D10 -0.01105 0.00005 0.00192 0.00132 0.00324 -0.00781 D11 0.56690 0.00000 0.00075 0.00051 0.00126 0.56816 D12 2.72456 0.00000 0.00064 0.00075 0.00138 2.72595 D13 -1.53972 0.00000 0.00063 0.00100 0.00163 -1.53810 D14 -1.53976 0.00001 0.00065 0.00101 0.00167 -1.53809 D15 0.61790 0.00000 0.00054 0.00125 0.00179 0.61969 D16 2.63680 0.00001 0.00053 0.00151 0.00203 2.63883 D17 2.72450 0.00000 0.00067 0.00079 0.00146 2.72596 D18 -1.40102 0.00000 0.00056 0.00102 0.00158 -1.39944 D19 0.61788 0.00000 0.00055 0.00128 0.00183 0.61970 D20 -0.40572 -0.00003 -0.00129 -0.00071 -0.00200 -0.40772 D21 2.76560 0.00000 -0.00026 0.00026 0.00000 2.76560 D22 -2.55447 -0.00002 -0.00111 -0.00109 -0.00221 -2.55668 D23 0.61685 0.00001 -0.00008 -0.00012 -0.00020 0.61664 D24 1.71639 -0.00002 -0.00122 -0.00102 -0.00224 1.71415 D25 -1.39548 0.00001 -0.00019 -0.00005 -0.00023 -1.39571 D26 0.02636 0.00002 0.00125 -0.00038 0.00087 0.02723 D27 -3.11602 -0.00002 0.00047 -0.00199 -0.00151 -3.11753 D28 3.13622 -0.00001 0.00015 -0.00143 -0.00128 3.13494 D29 -0.00616 -0.00005 -0.00063 -0.00304 -0.00366 -0.00982 D30 0.18479 0.00000 -0.00069 0.00186 0.00117 0.18596 D31 -2.95277 -0.00003 -0.00173 0.00055 -0.00118 -2.95395 D32 -2.95606 0.00003 0.00005 0.00338 0.00343 -2.95263 D33 0.18957 0.00000 -0.00099 0.00207 0.00108 0.19065 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-4.759670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967126 -0.281193 0.303181 2 6 0 -2.494618 -0.204965 0.017523 3 6 0 -1.952835 1.236793 -0.020044 4 6 0 -2.664844 2.165848 0.921002 5 6 0 -3.912437 1.920768 1.351260 6 6 0 -4.618624 0.705573 0.938441 7 1 0 -0.866939 1.227689 0.196392 8 1 0 -1.962097 -0.782368 0.804870 9 1 0 -2.261600 -0.710779 -0.939533 10 1 0 -4.460623 -1.197089 -0.011168 11 1 0 -2.116257 3.060420 1.203864 12 1 0 -4.443547 2.598520 2.014952 13 1 0 -5.679504 0.649118 1.169226 14 1 0 -2.055014 1.646196 -1.049045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501895 0.000000 3 C 2.542857 1.540652 0.000000 4 C 2.840009 2.542835 1.501888 0.000000 5 C 2.439281 2.882327 2.487637 1.342265 0.000000 6 C 1.342278 2.487683 2.882242 2.439255 1.464861 7 H 3.449534 2.175737 1.107293 2.153524 3.330036 8 H 2.126737 1.112156 2.181188 3.033038 3.377768 9 H 2.153531 1.107294 2.175737 3.449518 3.859797 10 H 1.086840 2.202341 3.494690 3.924680 3.446411 11 H 3.924707 3.494754 2.202334 1.086839 2.132322 12 H 3.383768 3.955702 3.492729 2.132538 1.087158 13 H 2.132545 3.492760 3.955728 3.383823 2.184664 14 H 3.033070 2.181196 1.112158 2.126739 3.047438 6 7 8 9 10 6 C 0.000000 7 H 3.859842 0.000000 8 H 3.047777 2.368533 0.000000 9 H 3.329924 2.644440 1.771375 0.000000 10 H 2.132333 4.340183 2.660929 2.435992 0.000000 11 H 3.446389 2.436124 3.866521 4.340186 5.009865 12 H 2.184669 4.240102 4.364894 4.943817 4.302570 13 H 1.087159 4.943878 4.000127 4.240076 2.507485 14 H 3.377420 1.771379 3.056724 2.368544 3.866317 11 12 13 14 11 H 0.000000 12 H 2.507488 0.000000 13 H 4.302593 2.458253 0.000000 14 H 2.660711 4.000012 4.364839 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 0.120692 -1.419216 0.048472 2 6 0 -1.202436 -0.747688 -0.184064 3 6 0 -1.201992 0.748324 0.184113 4 6 0 0.121431 1.419126 -0.048790 5 6 0 1.271480 0.727695 -0.080175 6 6 0 1.271072 -0.728336 0.080428 7 1 0 -2.000862 1.266662 -0.380891 8 1 0 -1.463290 -0.866532 -1.258643 9 1 0 -2.001436 -1.265602 0.381147 10 1 0 0.086909 -2.499900 0.158937 11 1 0 0.088275 2.499885 -0.158701 12 1 0 2.236008 1.207535 -0.226298 13 1 0 2.235411 -1.208794 0.225771 14 1 0 -1.462496 0.867314 1.258764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0824857 5.0085453 2.6458308 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 132.9072783420 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000027 0.000529 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) = 0.310463073900E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-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 0.000064238 0.000091425 -0.000076716 2 6 -0.000003567 -0.000005939 0.000096834 3 6 -0.000061952 0.000023826 -0.000043194 4 6 0.000001197 -0.000061134 -0.000081131 5 6 -0.000022042 -0.000105286 -0.000011909 6 6 0.000083325 0.000033510 0.000078787 7 1 -0.000005483 -0.000000505 0.000003848 8 1 -0.000017844 0.000022220 -0.000035625 9 1 -0.000005788 0.000004447 0.000002400 10 1 -0.000021093 -0.000007561 0.000020954 11 1 -0.000001105 0.000002423 0.000038378 12 1 -0.000008439 0.000022158 -0.000017535 13 1 -0.000010360 -0.000000412 -0.000016939 14 1 0.000008913 -0.000019171 0.000041848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105286 RMS 0.000043217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119997 RMS 0.000023423 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= -2.41D-07 DEPred=-4.76D-07 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.01D-02 DXMaxT set to 9.86D-01 ITU= 0 0 1 0 1 1 1 -1 1 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413159 trying DSYEV. Eigenvalues --- 0.00102 0.00582 0.01011 0.01703 0.01897 Eigenvalues --- 0.02722 0.02725 0.03496 0.04200 0.05556 Eigenvalues --- 0.05692 0.08783 0.09533 0.09697 0.11172 Eigenvalues --- 0.12244 0.15992 0.16005 0.16055 0.20356 Eigenvalues --- 0.21003 0.22002 0.27940 0.29392 0.29546 Eigenvalues --- 0.31018 0.31111 0.31392 0.31437 0.31466 Eigenvalues --- 0.31470 0.31477 0.31495 0.31832 0.40535 Eigenvalues --- 0.77204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.93689064D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61763 0.25210 0.05967 0.02195 0.04865 Iteration 1 RMS(Cart)= 0.00064556 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83817 -0.00006 -0.00020 0.00004 -0.00016 2.83801 R2 2.53654 -0.00004 -0.00004 0.00006 0.00003 2.53656 R3 2.05383 0.00001 0.00007 -0.00002 0.00006 2.05389 R4 2.91141 -0.00005 0.00011 -0.00018 -0.00007 2.91133 R5 2.10167 -0.00005 -0.00018 0.00001 -0.00017 2.10150 R6 2.09248 -0.00001 0.00004 -0.00005 -0.00001 2.09247 R7 2.83816 -0.00006 -0.00018 0.00004 -0.00014 2.83801 R8 2.09248 0.00000 0.00004 -0.00006 -0.00001 2.09247 R9 2.10167 -0.00005 -0.00018 0.00001 -0.00018 2.10150 R10 2.53651 -0.00003 0.00000 0.00003 0.00003 2.53655 R11 2.05383 0.00001 0.00008 -0.00002 0.00006 2.05389 R12 2.76819 -0.00012 -0.00020 -0.00010 -0.00030 2.76788 R13 2.05443 0.00001 0.00001 0.00002 0.00004 2.05447 R14 2.05443 0.00001 0.00001 0.00003 0.00004 2.05447 A1 2.12772 0.00002 0.00008 -0.00010 -0.00002 2.12769 A2 2.01855 0.00001 0.00026 0.00000 0.00026 2.01881 A3 2.13650 -0.00003 -0.00036 0.00010 -0.00026 2.13625 A4 1.97895 -0.00002 -0.00018 -0.00013 -0.00031 1.97864 A5 1.88436 0.00001 0.00020 0.00000 0.00020 1.88456 A6 1.92573 0.00000 0.00005 0.00000 0.00006 1.92579 A7 1.91212 0.00001 0.00004 0.00005 0.00009 1.91220 A8 1.90965 0.00000 -0.00005 0.00003 -0.00002 1.90963 A9 1.84832 0.00000 -0.00006 0.00007 0.00001 1.84832 A10 1.97893 -0.00002 -0.00016 -0.00013 -0.00029 1.97864 A11 1.90965 0.00000 -0.00005 0.00003 -0.00002 1.90963 A12 1.91212 0.00001 0.00003 0.00005 0.00008 1.91220 A13 1.92573 0.00000 0.00006 0.00000 0.00006 1.92579 A14 1.88437 0.00001 0.00020 -0.00001 0.00019 1.88456 A15 1.84832 0.00000 -0.00007 0.00007 0.00000 1.84832 A16 2.12767 0.00001 0.00012 -0.00010 0.00002 2.12770 A17 2.01855 0.00002 0.00026 0.00000 0.00026 2.01881 A18 2.13651 -0.00003 -0.00036 0.00010 -0.00026 2.13624 A19 2.10507 0.00000 -0.00006 -0.00001 -0.00007 2.10500 A20 2.13641 0.00000 -0.00018 0.00009 -0.00008 2.13633 A21 2.04170 0.00001 0.00024 -0.00008 0.00016 2.04186 A22 2.10509 0.00000 -0.00008 -0.00001 -0.00009 2.10500 A23 2.13640 -0.00001 -0.00017 0.00010 -0.00007 2.13633 A24 2.04169 0.00001 0.00025 -0.00009 0.00016 2.04186 D1 -0.40694 -0.00002 -0.00082 -0.00080 -0.00163 -0.40857 D2 1.71493 -0.00001 -0.00075 -0.00083 -0.00158 1.71335 D3 -2.55591 -0.00001 -0.00067 -0.00075 -0.00143 -2.55734 D4 2.76503 0.00000 -0.00014 -0.00066 -0.00081 2.76423 D5 -1.39628 0.00000 -0.00007 -0.00069 -0.00076 -1.39704 D6 0.61606 0.00001 0.00000 -0.00061 -0.00060 0.61546 D7 0.02641 0.00002 0.00057 0.00031 0.00088 0.02729 D8 -3.11696 0.00000 -0.00025 0.00034 0.00009 -3.11687 D9 3.13556 0.00000 -0.00014 0.00016 0.00001 3.13558 D10 -0.00781 -0.00002 -0.00096 0.00018 -0.00078 -0.00859 D11 0.56816 0.00001 0.00050 0.00099 0.00149 0.56965 D12 2.72595 0.00000 0.00043 0.00092 0.00135 2.72729 D13 -1.53810 0.00000 0.00034 0.00104 0.00138 -1.53672 D14 -1.53809 0.00000 0.00033 0.00105 0.00138 -1.53671 D15 0.61969 -0.00001 0.00026 0.00098 0.00124 0.62093 D16 2.63883 0.00000 0.00017 0.00110 0.00127 2.64010 D17 2.72596 0.00000 0.00041 0.00092 0.00133 2.72729 D18 -1.39944 -0.00001 0.00034 0.00085 0.00119 -1.39825 D19 0.61970 -0.00001 0.00025 0.00098 0.00122 0.62093 D20 -0.40772 -0.00001 -0.00005 -0.00079 -0.00085 -0.40857 D21 2.76560 -0.00001 -0.00068 -0.00071 -0.00139 2.76421 D22 -2.55668 0.00000 0.00008 -0.00074 -0.00066 -2.55734 D23 0.61664 0.00000 -0.00055 -0.00065 -0.00120 0.61544 D24 1.71415 0.00000 0.00002 -0.00081 -0.00080 1.71336 D25 -1.39571 -0.00001 -0.00061 -0.00073 -0.00134 -1.39705 D26 0.02723 0.00000 -0.00024 0.00030 0.00006 0.02729 D27 -3.11753 0.00001 0.00027 0.00040 0.00067 -3.11686 D28 3.13494 0.00001 0.00045 0.00021 0.00065 3.13559 D29 -0.00982 0.00002 0.00095 0.00031 0.00126 -0.00856 D30 0.18596 0.00000 0.00001 -0.00004 -0.00003 0.18593 D31 -2.95395 0.00001 0.00078 -0.00006 0.00072 -2.95322 D32 -2.95263 -0.00002 -0.00047 -0.00013 -0.00060 -2.95324 D33 0.19065 0.00000 0.00030 -0.00016 0.00014 0.19079 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002157 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-1.493987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967058 -0.280923 0.302746 2 6 0 -2.494469 -0.204972 0.017878 3 6 0 -1.953072 1.236869 -0.020454 4 6 0 -2.664753 2.165599 0.921039 5 6 0 -3.912287 1.920496 1.351509 6 6 0 -4.618512 0.705589 0.938475 7 1 0 -0.867034 1.228063 0.195250 8 1 0 -1.962265 -0.781702 0.805806 9 1 0 -2.260891 -0.711369 -0.938725 10 1 0 -4.460812 -1.196664 -0.011757 11 1 0 -2.116012 3.059867 1.204685 12 1 0 -4.443335 2.598438 2.015091 13 1 0 -5.679527 0.649225 1.168755 14 1 0 -2.056036 1.646016 -1.049378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501811 0.000000 3 C 2.542497 1.540612 0.000000 4 C 2.839675 2.542500 1.501812 0.000000 5 C 2.439087 2.882082 2.487599 1.342282 0.000000 6 C 1.342292 2.487605 2.882078 2.439080 1.464701 7 H 3.449456 2.175683 1.107287 2.153494 3.330160 8 H 2.126745 1.112065 2.181150 3.032053 3.376722 9 H 2.153496 1.107288 2.175685 3.449459 3.859921 10 H 1.086871 2.202462 3.494413 3.924379 3.446166 11 H 3.924378 3.494412 2.202461 1.086870 2.132212 12 H 3.383737 3.955508 3.492666 2.132522 1.087179 13 H 2.132533 3.492673 3.955503 3.383728 2.184643 14 H 3.032053 2.181151 1.112065 2.126746 3.047174 6 7 8 9 10 6 C 0.000000 7 H 3.859916 0.000000 8 H 3.047176 2.368853 0.000000 9 H 3.330169 2.643886 1.771302 0.000000 10 H 2.132223 4.340207 2.661455 2.436070 0.000000 11 H 3.446157 2.436064 3.865280 4.340209 5.009579 12 H 2.184643 4.240244 4.363876 4.943977 4.302466 13 H 1.087179 4.943972 3.999665 4.240255 2.507226 14 H 3.376722 1.771301 3.056847 2.368855 3.865287 11 12 13 14 11 H 0.000000 12 H 2.507211 0.000000 13 H 4.302456 2.458431 0.000000 14 H 2.661460 3.999659 4.363874 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 0.120861 -1.419009 0.048780 2 6 0 -1.202182 -0.747788 -0.184583 3 6 0 -1.202084 0.747939 0.184583 4 6 0 0.121046 1.418990 -0.048778 5 6 0 1.271283 0.727848 -0.080374 6 6 0 1.271193 -0.728006 0.080373 7 1 0 -2.001385 1.266359 -0.379724 8 1 0 -1.462193 -0.866013 -1.259341 9 1 0 -2.001553 -1.266104 0.379723 10 1 0 0.087487 -2.499720 0.159402 11 1 0 0.087809 2.499703 -0.159415 12 1 0 2.235679 1.208078 -0.226239 13 1 0 2.235530 -1.208354 0.226244 14 1 0 -1.462083 0.866199 1.259341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833558 5.0087214 2.6463045 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 132.9114264683 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000008 -0.000102 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) = 0.310461590784E-01 A.U. after 8 cycles NFock= 7 Conv=0.78D-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 -0.000005150 0.000008660 0.000004303 2 6 0.000001091 0.000001803 0.000011604 3 6 -0.000008549 0.000001446 -0.000007711 4 6 0.000001628 -0.000001689 0.000001543 5 6 0.000004135 0.000002317 -0.000004014 6 6 0.000007601 -0.000013912 -0.000006575 7 1 0.000004609 0.000002800 0.000002144 8 1 -0.000004318 -0.000000123 -0.000002551 9 1 -0.000001569 -0.000003842 -0.000003760 10 1 -0.000000334 0.000001373 0.000000302 11 1 -0.000000326 0.000000271 -0.000000171 12 1 0.000001160 0.000001672 0.000001159 13 1 -0.000000316 -0.000002322 -0.000001136 14 1 0.000000339 0.000001546 0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013912 RMS 0.000004540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016269 RMS 0.000002779 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= -1.48D-07 DEPred=-1.49D-07 R= 9.93D-01 Trust test= 9.93D-01 RLast= 6.08D-03 DXMaxT set to 9.86D-01 ITU= 0 0 0 1 0 1 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00582 0.01017 0.01665 0.01925 Eigenvalues --- 0.02647 0.02722 0.03498 0.04168 0.05556 Eigenvalues --- 0.05785 0.09132 0.09530 0.09699 0.12007 Eigenvalues --- 0.12241 0.15992 0.16004 0.16087 0.20457 Eigenvalues --- 0.20998 0.22001 0.28483 0.29368 0.29577 Eigenvalues --- 0.30924 0.31107 0.31331 0.31392 0.31466 Eigenvalues --- 0.31470 0.31478 0.31557 0.31765 0.41387 Eigenvalues --- 0.77243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.49249372D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02622 -0.02010 -0.00958 0.00179 0.00167 Iteration 1 RMS(Cart)= 0.00007937 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 2.83801 0.00000 0.00000 -0.00001 -0.00001 2.83800 R2 2.53656 -0.00002 0.00000 -0.00003 -0.00003 2.53653 R3 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R4 2.91133 0.00000 0.00000 0.00001 0.00001 2.91135 R5 2.10150 0.00000 -0.00001 -0.00001 -0.00002 2.10148 R6 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 R7 2.83801 0.00000 0.00000 -0.00001 -0.00001 2.83800 R8 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 R9 2.10150 0.00000 -0.00001 -0.00001 -0.00002 2.10148 R10 2.53655 0.00000 0.00000 0.00001 0.00001 2.53656 R11 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R12 2.76788 0.00001 -0.00001 0.00003 0.00002 2.76790 R13 2.05447 0.00000 0.00000 0.00000 0.00001 2.05448 R14 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 A1 2.12769 0.00000 0.00000 -0.00001 -0.00001 2.12768 A2 2.01881 0.00000 0.00001 0.00001 0.00002 2.01882 A3 2.13625 0.00000 -0.00001 0.00000 0.00000 2.13624 A4 1.97864 0.00000 -0.00001 -0.00001 -0.00002 1.97862 A5 1.88456 0.00000 0.00001 -0.00002 -0.00001 1.88454 A6 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A7 1.91220 0.00000 0.00000 0.00003 0.00003 1.91224 A8 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A9 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A10 1.97864 0.00000 -0.00001 -0.00002 -0.00003 1.97861 A11 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A12 1.91220 0.00000 0.00000 0.00003 0.00003 1.91224 A13 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A14 1.88456 0.00000 0.00001 -0.00002 -0.00001 1.88454 A15 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A16 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A17 2.01881 0.00000 0.00001 0.00001 0.00002 2.01882 A18 2.13624 0.00000 -0.00001 0.00001 0.00000 2.13625 A19 2.10500 0.00000 0.00000 0.00000 0.00000 2.10499 A20 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13632 A21 2.04186 0.00000 0.00001 0.00001 0.00001 2.04187 A22 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A23 2.13633 0.00000 0.00000 -0.00001 -0.00002 2.13631 A24 2.04186 0.00000 0.00001 0.00001 0.00002 2.04187 D1 -0.40857 0.00000 -0.00004 -0.00010 -0.00013 -0.40870 D2 1.71335 0.00000 -0.00004 -0.00008 -0.00011 1.71324 D3 -2.55734 0.00000 -0.00003 -0.00010 -0.00013 -2.55747 D4 2.76423 0.00000 -0.00005 -0.00009 -0.00013 2.76409 D5 -1.39704 0.00000 -0.00004 -0.00007 -0.00011 -1.39715 D6 0.61546 0.00000 -0.00004 -0.00009 -0.00013 0.61533 D7 0.02729 0.00000 0.00000 0.00002 0.00003 0.02732 D8 -3.11687 0.00000 0.00000 0.00002 0.00001 -3.11686 D9 3.13558 0.00000 0.00001 0.00001 0.00003 3.13560 D10 -0.00859 0.00000 0.00001 0.00000 0.00001 -0.00857 D11 0.56965 0.00000 0.00005 0.00012 0.00018 0.56983 D12 2.72729 0.00000 0.00005 0.00011 0.00016 2.72745 D13 -1.53672 0.00000 0.00005 0.00014 0.00019 -1.53653 D14 -1.53671 0.00000 0.00005 0.00013 0.00018 -1.53653 D15 0.62093 0.00000 0.00005 0.00012 0.00016 0.62109 D16 2.64010 0.00000 0.00005 0.00015 0.00020 2.64030 D17 2.72729 0.00000 0.00005 0.00010 0.00015 2.72745 D18 -1.39825 0.00000 0.00005 0.00009 0.00013 -1.39812 D19 0.62093 0.00000 0.00005 0.00012 0.00017 0.62109 D20 -0.40857 0.00000 -0.00005 -0.00008 -0.00013 -0.40870 D21 2.76421 0.00000 -0.00003 -0.00007 -0.00010 2.76411 D22 -2.55734 0.00000 -0.00004 -0.00009 -0.00013 -2.55747 D23 0.61544 0.00000 -0.00003 -0.00007 -0.00010 0.61534 D24 1.71336 0.00000 -0.00005 -0.00007 -0.00012 1.71324 D25 -1.39705 0.00000 -0.00003 -0.00006 -0.00009 -1.39714 D26 0.02729 0.00000 0.00002 0.00001 0.00003 0.02732 D27 -3.11686 0.00000 0.00002 -0.00001 0.00001 -3.11686 D28 3.13559 0.00000 0.00000 0.00000 0.00000 3.13559 D29 -0.00856 0.00000 0.00000 -0.00002 -0.00002 -0.00858 D30 0.18593 0.00000 0.00001 0.00003 0.00003 0.18597 D31 -2.95322 0.00000 0.00001 0.00003 0.00005 -2.95318 D32 -2.95324 0.00000 0.00001 0.00005 0.00005 -2.95318 D33 0.19079 0.00000 0.00001 0.00005 0.00007 0.19086 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.246424D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1121 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1073 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1073 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9078 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.669 -DE/DX = 0.0 ! ! A3 A(6,1,10) 122.3979 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3676 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.9772 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.3396 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5612 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4136 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3678 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.4135 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5612 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.3395 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.9772 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.901 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.908 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.669 -DE/DX = 0.0 ! ! A18 A(5,4,11) 122.3977 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6075 -DE/DX = 0.0 ! ! A20 A(4,5,12) 122.4025 -DE/DX = 0.0 ! ! A21 A(6,5,12) 116.9898 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6075 -DE/DX = 0.0 ! ! A23 A(1,6,13) 122.4026 -DE/DX = 0.0 ! ! A24 A(5,6,13) 116.9898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -23.4094 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 98.1677 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -146.5248 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 158.3785 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -80.0445 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 35.2631 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.5637 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.5835 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 179.6552 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.492 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.6387 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 156.2623 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -88.0473 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -88.0471 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 35.5765 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 151.2669 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 156.2624 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -80.114 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 35.5764 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -23.4092 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 158.3775 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -146.5245 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 35.2622 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 98.1681 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -80.0453 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.5635 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.5831 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 179.6562 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.4904 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 10.6532 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -169.2073 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -169.2079 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 10.9315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967058 -0.280923 0.302746 2 6 0 -2.494469 -0.204972 0.017878 3 6 0 -1.953072 1.236869 -0.020454 4 6 0 -2.664753 2.165599 0.921039 5 6 0 -3.912287 1.920496 1.351509 6 6 0 -4.618512 0.705589 0.938475 7 1 0 -0.867034 1.228063 0.195250 8 1 0 -1.962265 -0.781702 0.805806 9 1 0 -2.260891 -0.711369 -0.938725 10 1 0 -4.460812 -1.196664 -0.011757 11 1 0 -2.116012 3.059867 1.204685 12 1 0 -4.443335 2.598438 2.015091 13 1 0 -5.679527 0.649225 1.168755 14 1 0 -2.056036 1.646016 -1.049378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501811 0.000000 3 C 2.542497 1.540612 0.000000 4 C 2.839675 2.542500 1.501812 0.000000 5 C 2.439087 2.882082 2.487599 1.342282 0.000000 6 C 1.342292 2.487605 2.882078 2.439080 1.464701 7 H 3.449456 2.175683 1.107287 2.153494 3.330160 8 H 2.126745 1.112065 2.181150 3.032053 3.376722 9 H 2.153496 1.107288 2.175685 3.449459 3.859921 10 H 1.086871 2.202462 3.494413 3.924379 3.446166 11 H 3.924378 3.494412 2.202461 1.086870 2.132212 12 H 3.383737 3.955508 3.492666 2.132522 1.087179 13 H 2.132533 3.492673 3.955503 3.383728 2.184643 14 H 3.032053 2.181151 1.112065 2.126746 3.047174 6 7 8 9 10 6 C 0.000000 7 H 3.859916 0.000000 8 H 3.047176 2.368853 0.000000 9 H 3.330169 2.643886 1.771302 0.000000 10 H 2.132223 4.340207 2.661455 2.436070 0.000000 11 H 3.446157 2.436064 3.865280 4.340209 5.009579 12 H 2.184643 4.240244 4.363876 4.943977 4.302466 13 H 1.087179 4.943972 3.999665 4.240255 2.507226 14 H 3.376722 1.771301 3.056847 2.368855 3.865287 11 12 13 14 11 H 0.000000 12 H 2.507211 0.000000 13 H 4.302456 2.458431 0.000000 14 H 2.661460 3.999659 4.363874 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 0.120861 -1.419009 0.048780 2 6 0 -1.202182 -0.747788 -0.184583 3 6 0 -1.202084 0.747939 0.184583 4 6 0 0.121046 1.418990 -0.048778 5 6 0 1.271283 0.727848 -0.080374 6 6 0 1.271193 -0.728006 0.080373 7 1 0 -2.001385 1.266359 -0.379724 8 1 0 -1.462193 -0.866013 -1.259341 9 1 0 -2.001553 -1.266104 0.379723 10 1 0 0.087487 -2.499720 0.159402 11 1 0 0.087809 2.499703 -0.159415 12 1 0 2.235679 1.208078 -0.226239 13 1 0 2.235530 -1.208354 0.226244 14 1 0 -1.462083 0.866199 1.259341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833558 5.0087214 2.6463045 ********************************************************************** 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 4.130146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257081 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130146 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166904 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166903 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 0.865046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866054 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866054 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 0.858556 0.000000 14 H 0.000000 0.856214 Mulliken charges: 1 1 C -0.130146 2 C -0.257081 3 C -0.257081 4 C -0.130146 5 C -0.166904 6 C -0.166903 7 H 0.134954 8 H 0.143786 9 H 0.134955 10 H 0.133946 11 H 0.133946 12 H 0.141444 13 H 0.141444 14 H 0.143786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003800 2 C 0.021660 3 C 0.021660 4 C 0.003799 5 C -0.025460 6 C -0.025459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329114264683D+02 E-N=-2.262873530405D+02 KE=-1.967728541373D+01 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RPM6|ZDO|C6H8|SL8514|28-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||cyclohexad iene pm6||0,1|C,-3.9670584939,-0.280922637,0.3027462693|C,-2.494469170 3,-0.2049721942,0.0178782738|C,-1.9530724726,1.2368687848,-0.020453820 9|C,-2.6647529623,2.1655989982,0.9210392616|C,-3.9122874988,1.92049605 23,1.3515085574|C,-4.618511982,0.7055885427,0.9384751873|H,-0.86703402 63,1.2280630451,0.1952503013|H,-1.9622653071,-0.7817015621,0.805805814 9|H,-2.2608906165,-0.711368778,-0.9387247376|H,-4.460812488,-1.1966644 537,-0.0117569062|H,-2.1160117511,3.0598666706,1.2046849226|H,-4.44333 48143,2.5984376246,2.0150906668|H,-5.679527229,0.6492253035,1.16875515 03|H,-2.0560355079,1.646016403,-1.0493779407||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0310462|RMSD=7.785e-009|RMSF=4.540e-006|Dipole=0.24366 75,-0.0951323,-0.1368043|PG=C01 [X(C6H8)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 13:27:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_pm6.chk" ------------------ cyclohexadiene pm6 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9670584939,-0.280922637,0.3027462693 C,0,-2.4944691703,-0.2049721942,0.0178782738 C,0,-1.9530724726,1.2368687848,-0.0204538209 C,0,-2.6647529623,2.1655989982,0.9210392616 C,0,-3.9122874988,1.9204960523,1.3515085574 C,0,-4.618511982,0.7055885427,0.9384751873 H,0,-0.8670340263,1.2280630451,0.1952503013 H,0,-1.9622653071,-0.7817015621,0.8058058149 H,0,-2.2608906165,-0.711368778,-0.9387247376 H,0,-4.460812488,-1.1966644537,-0.0117569062 H,0,-2.1160117511,3.0598666706,1.2046849226 H,0,-4.4433348143,2.5984376246,2.0150906668 H,0,-5.679527229,0.6492253035,1.1687551503 H,0,-2.0560355079,1.646016403,-1.0493779407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5406 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1121 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1073 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1073 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4647 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9078 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.669 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 122.3979 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.3676 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.9772 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.3396 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5612 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.4136 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 105.9011 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3678 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.4135 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.5612 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.3395 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 107.9772 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 105.901 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.908 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 115.669 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 122.3977 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6075 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 122.4025 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 116.9898 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.6075 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 122.4026 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 116.9898 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.4094 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 98.1677 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -146.5248 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 158.3785 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -80.0445 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 35.2631 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.5637 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.5835 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 179.6552 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) -0.492 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 32.6387 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 156.2623 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -88.0473 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -88.0471 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 35.5765 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 151.2669 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 156.2624 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -80.114 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) 35.5764 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -23.4092 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 158.3775 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) -146.5245 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) 35.2622 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 98.1681 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) -80.0453 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.5635 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -178.5831 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 179.6562 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -0.4904 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 10.6532 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -169.2073 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) -169.2079 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 10.9315 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 -3.967058 -0.280923 0.302746 2 6 0 -2.494469 -0.204972 0.017878 3 6 0 -1.953072 1.236869 -0.020454 4 6 0 -2.664753 2.165599 0.921039 5 6 0 -3.912287 1.920496 1.351509 6 6 0 -4.618512 0.705589 0.938475 7 1 0 -0.867034 1.228063 0.195250 8 1 0 -1.962265 -0.781702 0.805806 9 1 0 -2.260891 -0.711369 -0.938725 10 1 0 -4.460812 -1.196664 -0.011757 11 1 0 -2.116012 3.059867 1.204685 12 1 0 -4.443335 2.598438 2.015091 13 1 0 -5.679527 0.649225 1.168755 14 1 0 -2.056036 1.646016 -1.049378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501811 0.000000 3 C 2.542497 1.540612 0.000000 4 C 2.839675 2.542500 1.501812 0.000000 5 C 2.439087 2.882082 2.487599 1.342282 0.000000 6 C 1.342292 2.487605 2.882078 2.439080 1.464701 7 H 3.449456 2.175683 1.107287 2.153494 3.330160 8 H 2.126745 1.112065 2.181150 3.032053 3.376722 9 H 2.153496 1.107288 2.175685 3.449459 3.859921 10 H 1.086871 2.202462 3.494413 3.924379 3.446166 11 H 3.924378 3.494412 2.202461 1.086870 2.132212 12 H 3.383737 3.955508 3.492666 2.132522 1.087179 13 H 2.132533 3.492673 3.955503 3.383728 2.184643 14 H 3.032053 2.181151 1.112065 2.126746 3.047174 6 7 8 9 10 6 C 0.000000 7 H 3.859916 0.000000 8 H 3.047176 2.368853 0.000000 9 H 3.330169 2.643886 1.771302 0.000000 10 H 2.132223 4.340207 2.661455 2.436070 0.000000 11 H 3.446157 2.436064 3.865280 4.340209 5.009579 12 H 2.184643 4.240244 4.363876 4.943977 4.302466 13 H 1.087179 4.943972 3.999665 4.240255 2.507226 14 H 3.376722 1.771301 3.056847 2.368855 3.865287 11 12 13 14 11 H 0.000000 12 H 2.507211 0.000000 13 H 4.302456 2.458431 0.000000 14 H 2.661460 3.999659 4.363874 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 0.120861 -1.419009 0.048780 2 6 0 -1.202182 -0.747788 -0.184583 3 6 0 -1.202084 0.747939 0.184583 4 6 0 0.121046 1.418990 -0.048778 5 6 0 1.271283 0.727848 -0.080374 6 6 0 1.271193 -0.728006 0.080373 7 1 0 -2.001385 1.266359 -0.379724 8 1 0 -1.462193 -0.866013 -1.259341 9 1 0 -2.001553 -1.266104 0.379723 10 1 0 0.087487 -2.499720 0.159402 11 1 0 0.087809 2.499703 -0.159415 12 1 0 2.235679 1.208078 -0.226239 13 1 0 2.235530 -1.208354 0.226244 14 1 0 -1.462083 0.866199 1.259341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833558 5.0087214 2.6463045 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 132.9114264683 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_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) = 0.310461590782E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=6.80D-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=3.11D-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 4.130146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257081 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130146 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166904 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166903 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 0.865046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866054 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866054 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858556 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 0.858556 0.000000 14 H 0.000000 0.856214 Mulliken charges: 1 1 C -0.130146 2 C -0.257081 3 C -0.257081 4 C -0.130146 5 C -0.166904 6 C -0.166903 7 H 0.134954 8 H 0.143786 9 H 0.134955 10 H 0.133946 11 H 0.133946 12 H 0.141444 13 H 0.141444 14 H 0.143786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003800 2 C 0.021660 3 C 0.021660 4 C 0.003799 5 C -0.025460 6 C -0.025459 APT charges: 1 1 C -0.114420 2 C -0.292204 3 C -0.292203 4 C -0.114422 5 C -0.193156 6 C -0.193157 7 H 0.140280 8 H 0.141418 9 H 0.140281 10 H 0.156621 11 H 0.156621 12 H 0.161461 13 H 0.161461 14 H 0.141418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042201 2 C -0.010505 3 C -0.010504 4 C 0.042199 5 C -0.031694 6 C -0.031696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329114264683D+02 E-N=-2.262873530443D+02 KE=-1.967728541254D+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 --- -1.3880 -1.2974 -0.3256 0.0213 0.1082 1.9260 Low frequencies --- 120.2131 268.2631 437.7890 Diagonal vibrational polarizability: 2.9429558 2.0002135 7.3823362 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 -- 120.2131 268.2631 437.7890 Red. masses -- 1.7159 2.1101 1.9536 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4877 0.3591 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 -0.01 0.00 0.18 0.02 -0.01 -0.12 2 6 -0.03 -0.04 0.14 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 0.04 -0.14 -0.03 0.00 -0.05 0.00 0.01 0.00 4 6 0.02 0.00 0.06 0.01 0.00 0.18 0.02 0.01 0.12 5 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 -0.01 -0.02 -0.17 6 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 -0.01 0.02 0.17 7 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 0.12 0.01 -0.18 8 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 -0.21 -0.04 0.07 9 1 0.12 0.04 0.42 -0.10 0.00 -0.26 0.12 -0.01 0.18 10 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 0.03 -0.02 -0.21 11 1 0.05 0.02 0.17 0.04 0.04 0.49 0.03 0.02 0.21 12 1 0.03 0.03 0.23 -0.03 0.00 -0.18 -0.04 -0.08 -0.55 13 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 -0.04 0.08 0.55 14 1 -0.28 0.25 -0.22 -0.29 0.03 -0.12 -0.21 0.04 -0.07 4 5 6 A A A Frequencies -- 493.9232 550.5368 711.6067 Red. masses -- 3.7275 5.9369 1.3251 Frc consts -- 0.5358 1.0602 0.3954 IR Inten -- 7.3195 0.5002 88.5032 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.03 0.00 0.37 -0.01 -0.03 -0.03 0.01 2 6 0.17 0.17 0.06 -0.19 0.05 -0.04 -0.01 -0.03 0.06 3 6 -0.17 0.17 0.06 -0.19 -0.05 0.04 0.01 -0.03 0.06 4 6 -0.11 -0.05 -0.03 0.00 -0.37 0.01 0.03 -0.03 0.01 5 6 -0.15 -0.14 0.02 0.22 -0.03 -0.01 0.07 0.05 0.02 6 6 0.15 -0.14 0.02 0.22 0.03 0.01 -0.07 0.05 0.02 7 1 -0.13 0.05 -0.12 -0.05 0.15 0.02 0.19 -0.10 -0.30 8 1 0.34 0.31 -0.02 -0.23 0.01 -0.02 0.30 0.19 -0.07 9 1 0.13 0.05 -0.12 -0.05 -0.15 -0.02 -0.19 -0.10 -0.30 10 1 -0.05 -0.06 -0.26 -0.06 0.36 0.12 0.08 -0.07 -0.36 11 1 0.05 -0.06 -0.26 -0.06 -0.36 -0.12 -0.08 -0.07 -0.36 12 1 -0.20 -0.06 -0.10 0.09 0.19 -0.07 0.06 -0.01 -0.26 13 1 0.20 -0.06 -0.10 0.09 -0.19 0.07 -0.06 -0.01 -0.26 14 1 -0.34 0.31 -0.02 -0.23 -0.01 0.02 -0.30 0.19 -0.07 7 8 9 A A A Frequencies -- 794.9101 824.6485 897.5099 Red. masses -- 1.4094 1.2475 3.1171 Frc consts -- 0.5247 0.4998 1.4794 IR Inten -- 37.9423 1.2205 2.3211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 2 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 3 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 4 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 5 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 6 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 7 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 8 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 9 1 0.02 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 10 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 11 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 12 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 13 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 14 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 10 11 12 A A A Frequencies -- 949.3558 952.7212 977.6614 Red. masses -- 1.3630 1.6763 2.3257 Frc consts -- 0.7238 0.8965 1.3097 IR Inten -- 0.9276 1.0235 6.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.09 0.03 -0.03 0.00 -0.07 0.08 0.06 2 6 0.00 0.00 0.01 -0.07 -0.06 0.06 0.13 0.13 0.01 3 6 0.00 0.00 0.01 -0.07 0.06 -0.06 0.13 -0.13 -0.01 4 6 -0.01 -0.02 -0.09 0.03 0.03 0.00 -0.07 -0.08 -0.06 5 6 0.02 0.01 0.08 0.03 0.02 0.12 -0.03 0.01 0.10 6 6 -0.02 0.01 0.08 0.03 -0.02 -0.12 -0.03 -0.01 -0.10 7 1 -0.03 -0.09 -0.04 -0.19 0.09 0.19 0.12 -0.24 -0.17 8 1 -0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 9 1 0.03 -0.09 -0.04 -0.19 -0.09 -0.19 0.12 0.24 0.17 10 1 -0.03 0.04 0.50 0.12 -0.04 -0.03 -0.26 0.05 -0.29 11 1 0.03 0.04 0.50 0.12 0.04 0.03 -0.26 -0.05 0.29 12 1 -0.03 -0.06 -0.43 -0.02 -0.07 -0.57 -0.13 0.05 -0.39 13 1 0.03 -0.06 -0.43 -0.02 0.07 0.57 -0.13 -0.05 0.39 14 1 0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1198 1045.0742 1076.0778 Red. masses -- 2.1964 1.7769 2.4793 Frc consts -- 1.3839 1.1434 1.6915 IR Inten -- 1.4529 13.8528 1.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 2 6 -0.04 -0.06 -0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 3 6 -0.04 0.06 0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 4 6 0.02 0.03 -0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 5 6 0.01 0.00 0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 6 6 0.01 0.00 -0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 7 1 0.22 0.14 -0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 8 1 -0.40 -0.09 -0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 9 1 0.22 -0.14 0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 10 1 0.21 -0.08 -0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 11 1 0.21 0.08 0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 12 1 0.05 -0.11 -0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 13 1 0.05 0.11 0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 14 1 -0.40 0.09 0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 16 17 18 A A A Frequencies -- 1132.1533 1146.9984 1174.0462 Red. masses -- 1.1552 1.1384 1.2086 Frc consts -- 0.8724 0.8824 0.9815 IR Inten -- 5.2725 2.0210 0.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 2 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 3 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 4 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 6 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 7 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 8 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 9 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.14 -0.22 0.01 10 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 11 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 12 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 -0.28 0.57 -0.03 13 1 0.05 0.08 -0.02 0.05 0.13 -0.01 -0.28 -0.57 0.03 14 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 19 20 21 A A A Frequencies -- 1202.5811 1210.6473 1262.4074 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1080 3.4174 16.8661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 -0.03 -0.02 3 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 -0.03 -0.02 4 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 5 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 -0.20 0.10 0.43 8 1 0.03 -0.10 0.01 -0.28 0.39 0.05 0.43 0.21 -0.16 9 1 0.05 -0.14 -0.04 -0.21 0.30 -0.02 0.20 0.10 0.43 10 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 -0.04 0.01 0.00 11 1 0.57 0.01 -0.05 0.32 0.02 -0.02 0.04 0.01 0.00 12 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 -0.01 0.02 0.00 13 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 0.01 0.02 0.00 14 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 -0.43 0.21 -0.16 22 23 24 A A A Frequencies -- 1266.2879 1301.6415 1311.5421 Red. masses -- 1.1003 2.5175 1.2959 Frc consts -- 1.0395 2.5131 1.3133 IR Inten -- 35.8635 11.1549 0.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 2 6 0.05 0.03 0.02 -0.10 0.23 0.00 0.01 -0.04 -0.01 3 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 6 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 7 1 -0.16 0.19 0.44 0.19 0.17 -0.08 0.14 0.21 0.01 8 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 -0.11 0.18 0.01 9 1 -0.16 -0.19 -0.44 0.19 -0.17 0.08 -0.14 0.21 0.01 10 1 0.00 0.00 0.00 0.41 -0.06 0.06 -0.40 0.00 -0.05 11 1 0.00 0.00 0.00 0.41 0.06 -0.06 0.40 0.00 -0.05 12 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 0.20 -0.41 0.03 13 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 -0.20 -0.41 0.03 14 1 -0.36 0.30 -0.14 0.21 0.27 0.03 0.11 0.18 0.01 25 26 27 A A A Frequencies -- 1353.4274 1376.3559 1755.2176 Red. masses -- 1.9348 2.4285 9.2174 Frc consts -- 2.0881 2.7105 16.7309 IR Inten -- 16.8097 1.5722 4.8023 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 2 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 3 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 4 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 5 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 6 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 7 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 8 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 9 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 10 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 11 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 12 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 13 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.23 -0.04 -0.02 14 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 28 29 30 A A A Frequencies -- 1776.7382 2657.4556 2675.9246 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8087 4.4836 4.5905 IR Inten -- 3.3378 1.7770 78.9049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 3 6 -0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 4 6 0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.09 0.07 -0.32 0.21 -0.20 -0.36 0.23 -0.22 8 1 0.05 -0.05 -0.03 0.15 0.06 0.53 -0.15 -0.07 -0.49 9 1 0.08 -0.09 0.07 -0.32 -0.21 0.20 0.36 0.23 -0.22 10 1 0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 -0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.05 -0.03 0.15 -0.06 -0.53 0.15 -0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0912 2738.0970 2748.4154 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6195 4.7585 IR Inten -- 16.5727 55.0377 80.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 2 6 0.03 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 0.37 -0.24 0.27 0.39 -0.25 0.29 -0.04 0.02 -0.03 8 1 -0.11 -0.04 -0.46 0.10 0.04 0.42 0.00 0.00 0.02 9 1 -0.37 -0.24 0.27 0.39 0.25 -0.29 0.04 0.02 -0.03 10 1 0.00 0.06 -0.01 0.00 -0.08 0.01 0.02 0.57 -0.06 11 1 0.00 0.06 -0.01 0.00 0.08 -0.01 -0.02 0.56 -0.06 12 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 0.05 13 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 0.06 14 1 0.11 -0.04 -0.46 0.10 -0.04 -0.42 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 2751.9796 2759.9922 2769.1989 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 69.9880 92.9897 68.1706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 7 1 0.04 -0.02 0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 8 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 9 1 0.04 0.02 -0.03 0.03 0.02 -0.02 -0.04 -0.03 0.03 10 1 0.02 0.60 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 11 1 0.02 -0.61 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 12 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 13 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 ------------------- - 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 -- 355.02949 360.31974 681.98547 X 1.00000 -0.00007 0.00000 Y 0.00007 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): 5.08336 5.00872 2.64630 Zero-point vibrational energy 300517.5 (Joules/Mol) 71.82542 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.96 385.97 629.88 710.64 792.10 (Kelvin) 1023.84 1143.70 1186.48 1291.31 1365.91 1370.75 1406.63 1487.87 1503.63 1548.23 1628.91 1650.27 1689.19 1730.24 1741.85 1816.32 1821.90 1872.77 1887.01 1947.28 1980.27 2525.36 2556.33 3823.48 3850.05 3938.06 3939.51 3954.35 3959.48 3971.01 3984.25 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= 0.085828 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 0.332445D-39 -39.478281 -90.902100 Total V=0 0.147928D+14 13.170052 30.325165 Vib (Bot) 0.111663D-51 -51.952091 -119.624109 Vib (Bot) 1 0.169988D+01 0.230417 0.530556 Vib (Bot) 2 0.721054D+00 -0.142032 -0.327041 Vib (Bot) 3 0.395567D+00 -0.402780 -0.927435 Vib (Bot) 4 0.334541D+00 -0.475551 -1.094997 Vib (Bot) 5 0.284907D+00 -0.545297 -1.255593 Vib (V=0) 0.496869D+01 0.696242 1.603156 Vib (V=0) 1 0.227189D+01 0.356387 0.820611 Vib (V=0) 2 0.137745D+01 0.139076 0.320234 Vib (V=0) 3 0.113755D+01 0.055972 0.128879 Vib (V=0) 4 0.110160D+01 0.042022 0.096760 Vib (V=0) 5 0.107548D+01 0.031600 0.072763 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105733D+06 5.024210 11.568672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005150 0.000008660 0.000004304 2 6 0.000001092 0.000001803 0.000011605 3 6 -0.000008549 0.000001446 -0.000007712 4 6 0.000001628 -0.000001689 0.000001544 5 6 0.000004136 0.000002318 -0.000004014 6 6 0.000007601 -0.000013913 -0.000006575 7 1 0.000004609 0.000002800 0.000002144 8 1 -0.000004318 -0.000000122 -0.000002551 9 1 -0.000001569 -0.000003843 -0.000003760 10 1 -0.000000334 0.000001372 0.000000303 11 1 -0.000000327 0.000000272 -0.000000172 12 1 0.000001160 0.000001672 0.000001159 13 1 -0.000000316 -0.000002322 -0.000001137 14 1 0.000000339 0.000001546 0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013913 RMS 0.000004540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016269 RMS 0.000002779 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 0.07338 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 0.37318 0.39321 0.42065 0.67509 Eigenvalues --- 0.72974 Angle between quadratic step and forces= 81.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007472 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 2.83801 0.00000 0.00000 0.00000 0.00000 2.83801 R2 2.53656 -0.00002 0.00000 -0.00002 -0.00002 2.53654 R3 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.91133 0.00000 0.00000 0.00000 0.00000 2.91133 R5 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 R6 2.09247 0.00000 0.00000 0.00002 0.00002 2.09249 R7 2.83801 0.00000 0.00000 0.00000 0.00000 2.83801 R8 2.09247 0.00000 0.00000 0.00002 0.00002 2.09249 R9 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 R10 2.53655 0.00000 0.00000 0.00000 0.00000 2.53654 R11 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.76788 0.00001 0.00000 0.00001 0.00001 2.76790 R13 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R14 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 A1 2.12769 0.00000 0.00000 -0.00002 -0.00002 2.12768 A2 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A3 2.13625 0.00000 0.00000 0.00000 0.00000 2.13625 A4 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A5 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A6 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A7 1.91220 0.00000 0.00000 0.00004 0.00004 1.91224 A8 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A9 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A10 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A11 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A12 1.91220 0.00000 0.00000 0.00004 0.00004 1.91224 A13 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A14 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A15 1.84832 0.00000 0.00000 0.00000 0.00000 1.84832 A16 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A17 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A18 2.13624 0.00000 0.00000 0.00001 0.00001 2.13625 A19 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A20 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A21 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A22 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A23 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A24 2.04186 0.00000 0.00000 0.00002 0.00002 2.04187 D1 -0.40857 0.00000 0.00000 -0.00013 -0.00013 -0.40870 D2 1.71335 0.00000 0.00000 -0.00011 -0.00011 1.71324 D3 -2.55734 0.00000 0.00000 -0.00012 -0.00012 -2.55746 D4 2.76423 0.00000 0.00000 -0.00012 -0.00012 2.76410 D5 -1.39704 0.00000 0.00000 -0.00010 -0.00010 -1.39714 D6 0.61546 0.00000 0.00000 -0.00011 -0.00011 0.61534 D7 0.02729 0.00000 0.00000 0.00003 0.00003 0.02732 D8 -3.11687 0.00000 0.00000 0.00001 0.00001 -3.11686 D9 3.13558 0.00000 0.00000 0.00002 0.00002 3.13560 D10 -0.00859 0.00000 0.00000 0.00000 0.00000 -0.00858 D11 0.56965 0.00000 0.00000 0.00017 0.00017 0.56983 D12 2.72729 0.00000 0.00000 0.00015 0.00015 2.72744 D13 -1.53672 0.00000 0.00000 0.00018 0.00018 -1.53653 D14 -1.53671 0.00000 0.00000 0.00018 0.00018 -1.53653 D15 0.62093 0.00000 0.00000 0.00015 0.00015 0.62108 D16 2.64010 0.00000 0.00000 0.00018 0.00018 2.64029 D17 2.72729 0.00000 0.00000 0.00014 0.00014 2.72744 D18 -1.39825 0.00000 0.00000 0.00012 0.00012 -1.39814 D19 0.62093 0.00000 0.00000 0.00015 0.00015 0.62108 D20 -0.40857 0.00000 0.00000 -0.00013 -0.00013 -0.40870 D21 2.76421 0.00000 0.00000 -0.00010 -0.00010 2.76410 D22 -2.55734 0.00000 0.00000 -0.00013 -0.00013 -2.55746 D23 0.61544 0.00000 0.00000 -0.00010 -0.00010 0.61534 D24 1.71336 0.00000 0.00000 -0.00011 -0.00011 1.71324 D25 -1.39705 0.00000 0.00000 -0.00008 -0.00008 -1.39714 D26 0.02729 0.00000 0.00000 0.00003 0.00003 0.02732 D27 -3.11686 0.00000 0.00000 0.00001 0.00001 -3.11686 D28 3.13559 0.00000 0.00000 0.00000 0.00000 3.13560 D29 -0.00856 0.00000 0.00000 -0.00002 -0.00002 -0.00858 D30 0.18593 0.00000 0.00000 0.00003 0.00003 0.18596 D31 -2.95322 0.00000 0.00000 0.00004 0.00004 -2.95318 D32 -2.95324 0.00000 0.00000 0.00005 0.00005 -2.95318 D33 0.19079 0.00000 0.00000 0.00007 0.00007 0.19086 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.144874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1121 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1073 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1073 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9078 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.669 -DE/DX = 0.0 ! ! A3 A(6,1,10) 122.3979 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3676 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.9772 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.3396 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5612 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4136 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3678 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.4135 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5612 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.3395 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.9772 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.901 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.908 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.669 -DE/DX = 0.0 ! ! A18 A(5,4,11) 122.3977 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6075 -DE/DX = 0.0 ! ! A20 A(4,5,12) 122.4025 -DE/DX = 0.0 ! ! A21 A(6,5,12) 116.9898 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6075 -DE/DX = 0.0 ! ! A23 A(1,6,13) 122.4026 -DE/DX = 0.0 ! ! A24 A(5,6,13) 116.9898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -23.4094 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 98.1677 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -146.5248 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 158.3785 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -80.0445 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 35.2631 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.5637 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.5835 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 179.6552 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.492 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.6387 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 156.2623 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -88.0473 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -88.0471 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 35.5765 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 151.2669 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 156.2624 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -80.114 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 35.5764 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -23.4092 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 158.3775 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -146.5245 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 35.2622 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 98.1681 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -80.0453 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.5635 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.5831 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 179.6562 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.4904 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 10.6532 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -169.2073 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -169.2079 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 10.9315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RPM6|ZDO|C6H8|SL8514|28-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cyclo hexadiene pm6||0,1|C,-3.9670584939,-0.280922637,0.3027462693|C,-2.4944 691703,-0.2049721942,0.0178782738|C,-1.9530724726,1.2368687848,-0.0204 538209|C,-2.6647529623,2.1655989982,0.9210392616|C,-3.9122874988,1.920 4960523,1.3515085574|C,-4.618511982,0.7055885427,0.9384751873|H,-0.867 0340263,1.2280630451,0.1952503013|H,-1.9622653071,-0.7817015621,0.8058 058149|H,-2.2608906165,-0.711368778,-0.9387247376|H,-4.460812488,-1.19 66644537,-0.0117569062|H,-2.1160117511,3.0598666706,1.2046849226|H,-4. 4433348143,2.5984376246,2.0150906668|H,-5.679527229,0.6492253035,1.168 7551503|H,-2.0560355079,1.646016403,-1.0493779407||Version=EM64W-G09Re 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 13:27:14 2017.