Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5340. 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 16-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt _SE_AM1_(iii).chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 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=700000,71=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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.24225 -1.76516 -0.16662 C -0.72167 -1.66653 0.06371 C -0.25549 -0.20357 -0.02946 C -1.05009 0.77827 0.46264 C -2.45248 0.43337 1.0023 C -2.99188 -0.78473 0.75158 H -0.48012 -2.0301 1.04063 H -0.22521 -2.26143 -0.67421 H -2.47109 -1.51108 -1.18051 H -2.55316 -2.76969 0.03124 H -0.69977 1.789 0.48739 H -3.00415 1.15829 1.5636 H -3.93977 -1.05252 1.16954 H 0.69584 0.0346 -0.45743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5411 estimate D2E/DX2 ! ! R2 R(1,6) 1.5383 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(1,10) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5383 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(2,8) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3556 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5417 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3556 estimate D2E/DX2 ! ! R13 R(5,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5385 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.722 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.6117 estimate D2E/DX2 ! ! A4 A(6,1,9) 108.0614 estimate D2E/DX2 ! ! A5 A(6,1,10) 110.2656 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.6334 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5385 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.722 estimate D2E/DX2 ! ! A9 A(1,2,8) 108.6117 estimate D2E/DX2 ! ! A10 A(3,2,7) 108.0614 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.2656 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.6334 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A14 A(2,3,14) 120.3553 estimate D2E/DX2 ! ! A15 A(4,3,14) 120.3409 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.8834 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.0436 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.0688 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.8834 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.0688 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.0436 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,13) 120.3553 estimate D2E/DX2 ! ! A24 A(5,6,13) 120.3409 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -51.5413 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 67.5379 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -172.6366 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 67.5379 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -173.3829 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -53.5574 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -172.6366 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -53.5574 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 66.2681 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 37.3331 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -144.0834 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -82.7473 estimate D2E/DX2 ! ! D13 D(9,1,6,13) 95.8362 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 157.4415 estimate D2E/DX2 ! ! D15 D(10,1,6,13) -23.975 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 37.3331 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -144.0834 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -82.7473 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 95.8362 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 157.4415 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -23.975 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -4.9542 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 174.2995 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 176.4621 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -4.2843 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -12.8327 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 167.9138 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 167.9138 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -11.3396 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -4.9542 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 176.4621 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 174.2995 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -4.2843 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242245 -1.765155 -0.166624 2 6 0 -0.721671 -1.666532 0.063709 3 6 0 -0.255486 -0.203567 -0.029464 4 6 0 -1.050092 0.778275 0.462636 5 6 0 -2.452481 0.433365 1.002304 6 6 0 -2.991880 -0.784732 0.751577 7 1 0 -0.480124 -2.030100 1.040630 8 1 0 -0.225210 -2.261426 -0.674212 9 1 0 -2.471090 -1.511079 -1.180515 10 1 0 -2.553162 -2.769685 0.031240 11 1 0 -0.699771 1.788998 0.487392 12 1 0 -3.004149 1.158285 1.563601 13 1 0 -3.939768 -1.052524 1.169543 14 1 0 0.695839 0.034599 -0.457433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541079 0.000000 3 C 2.530727 1.538270 0.000000 4 C 2.878581 2.498816 1.355572 0.000000 5 C 2.498816 2.878581 2.509386 1.541719 0.000000 6 C 1.538270 2.530727 2.904416 2.509386 1.355572 7 H 2.152377 1.070000 2.128798 2.923338 3.155997 8 H 2.138308 1.070000 2.156710 3.348527 3.877285 9 H 1.070000 2.152377 2.818405 3.155997 2.923338 10 H 1.070000 2.138308 3.444991 3.877285 3.348527 11 H 3.929245 3.481476 2.105908 1.070000 2.274833 12 H 3.481476 3.929245 3.456536 2.274833 1.070000 13 H 2.274812 3.457748 3.966394 3.493103 2.108994 14 H 3.457748 2.274812 1.070000 2.108994 3.493103 6 7 8 9 10 6 C 0.000000 7 H 2.818405 0.000000 8 H 3.444991 1.749050 0.000000 9 H 2.128798 3.027674 2.421434 0.000000 10 H 2.156710 2.421434 2.485025 1.749050 0.000000 11 H 3.456536 3.865207 4.240338 4.099999 4.942138 12 H 2.105908 4.099999 4.942138 3.865207 4.240338 13 H 1.070000 3.597417 4.319585 2.808925 2.483355 14 H 3.966394 2.808925 2.483355 3.597417 4.319585 11 12 13 14 11 H 0.000000 12 H 2.620339 0.000000 13 H 4.363159 2.432764 0.000000 14 H 2.432764 4.363159 5.031674 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 0.709697 -1.197064 0.300104 2 6 0 -0.709696 -1.197064 -0.300104 3 6 0 -1.450683 0.100159 0.066536 4 6 0 -0.763700 1.268133 0.104822 5 6 0 0.763699 1.268134 -0.104822 6 6 0 1.450683 0.100160 -0.066536 7 1 0 -0.650627 -1.255195 -1.366889 8 1 0 -1.240099 -2.046218 0.077403 9 1 0 0.650628 -1.255194 1.366889 10 1 0 1.240100 -2.046217 -0.077403 11 1 0 -1.282392 2.189607 0.268359 12 1 0 1.282391 2.189608 -0.268359 13 1 0 2.501641 0.084432 -0.266883 14 1 0 -2.501641 0.084430 0.266883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 2.6467008 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 131.3698810223 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(RAM1) = 0.510118522644E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124327 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166491 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 0.908560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916084 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908560 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916084 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872104 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872104 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 0.872161 0.000000 14 H 0.000000 0.872161 Mulliken charges: 1 1 C -0.124327 2 C -0.124327 3 C -0.166491 4 C -0.140273 5 C -0.140273 6 C -0.166491 7 H 0.091440 8 H 0.083916 9 H 0.091440 10 H 0.083916 11 H 0.127896 12 H 0.127896 13 H 0.127839 14 H 0.127839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051029 2 C 0.051029 3 C -0.038652 4 C -0.012377 5 C -0.012377 6 C -0.038652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3040 Z= 0.0000 Tot= 0.3040 N-N= 1.313698810223D+02 E-N=-2.207552434778D+02 KE=-2.017325237011D+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 0.011334965 0.042652089 0.052645808 2 6 -0.023499462 0.062208172 -0.017238958 3 6 -0.047422847 -0.016953809 0.021233933 4 6 -0.048634818 -0.047781424 0.012755641 5 6 0.056420063 -0.019328851 -0.035415927 6 6 0.048304141 0.009356906 -0.023799083 7 1 0.008729662 -0.011875067 0.032815021 8 1 0.017400888 -0.018298288 -0.024102655 9 1 -0.008357704 0.008668721 -0.033897669 10 1 -0.011545278 -0.032178174 0.007058902 11 1 -0.001943503 0.019288878 0.002088823 12 1 -0.002217344 0.016578400 0.010022031 13 1 -0.016299845 -0.009643489 0.002361818 14 1 0.017731083 -0.002694064 -0.006527684 ------------------------------------------------------------------- Cartesian Forces: Max 0.062208172 RMS 0.027407580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541749 RMS 0.014721106 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474394D-02 EMin= 4.85562896D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082087 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R2 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R3 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R4 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R5 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R6 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R7 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R8 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R9 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R10 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R11 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R12 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R13 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R14 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 A1 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A2 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A3 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A4 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A5 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A6 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A7 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A8 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A9 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A10 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A11 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A12 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A13 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A14 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A15 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A16 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A17 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A18 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A19 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A20 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A21 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A22 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A23 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A24 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 D1 -0.89957 0.00353 0.00000 0.02053 0.02061 -0.87896 D2 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D3 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D4 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D5 -3.02610 -0.00154 0.00000 -0.00489 -0.00493 -3.03103 D6 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D7 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D8 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D9 1.15660 0.00178 0.00000 0.01429 0.01439 1.17099 D10 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D11 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D12 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D13 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D14 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D15 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D16 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D17 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D18 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D19 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D20 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D21 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D22 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D23 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D24 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D25 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D26 -0.22397 -0.00270 0.00000 -0.01604 -0.01598 -0.23996 D27 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D28 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D29 -0.19791 -0.00136 0.00000 -0.01370 -0.01367 -0.21158 D30 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D31 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D32 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D33 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.141456 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235692 -1.743958 -0.155699 2 6 0 -0.733189 -1.644932 0.067235 3 6 0 -0.303306 -0.222108 -0.013900 4 6 0 -1.093302 0.746314 0.468303 5 6 0 -2.404120 0.420918 0.981642 6 6 0 -2.942468 -0.779918 0.731379 7 1 0 -0.477843 -2.018432 1.079828 8 1 0 -0.207523 -2.250839 -0.696937 9 1 0 -2.478442 -1.479041 -1.204956 10 1 0 -2.571027 -2.778744 0.054481 11 1 0 -0.774626 1.787287 0.501228 12 1 0 -2.931690 1.180652 1.556740 13 1 0 -3.909293 -1.068233 1.142140 14 1 0 0.671228 -0.000244 -0.447099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522176 0.000000 3 C 2.463788 1.488560 0.000000 4 C 2.809962 2.451244 1.339573 0.000000 5 C 2.451244 2.809962 2.412054 1.444867 0.000000 6 C 1.488560 2.463788 2.798530 2.412054 1.339573 7 H 2.166078 1.109076 2.110328 2.897685 3.109760 8 H 2.159477 1.107884 2.142770 3.335464 3.844600 9 H 1.109076 2.166078 2.780235 3.109760 2.897685 10 H 1.107884 2.159477 3.418131 3.844600 3.335464 11 H 3.877622 3.459797 2.127244 1.089157 2.180140 12 H 3.459797 3.877622 3.367944 2.180140 1.089157 13 H 2.223045 3.402299 3.880142 3.417081 2.123412 14 H 3.402299 2.223045 1.089313 2.123412 3.417081 6 7 8 9 10 6 C 0.000000 7 H 2.780235 0.000000 8 H 3.418131 1.812176 0.000000 9 H 2.110328 3.084408 2.451699 0.000000 10 H 2.142770 2.451699 2.535639 1.812176 0.000000 11 H 3.367944 3.860875 4.250137 4.059919 4.926994 12 H 2.127244 4.059919 4.926994 3.860875 4.250137 13 H 1.089313 3.561125 4.299287 2.779381 2.428951 14 H 3.880142 2.779381 2.428951 3.561125 4.299287 11 12 13 14 11 H 0.000000 12 H 2.476900 0.000000 13 H 4.288461 2.486983 0.000000 14 H 2.486983 4.288461 4.964621 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172492 0.703329 0.290833 2 6 0 1.172492 -0.703329 -0.290833 3 6 0 -0.094723 -1.397672 0.066751 4 6 0 -1.246408 -0.714630 0.105896 5 6 0 -1.246408 0.714630 -0.105896 6 6 0 -0.094723 1.397672 -0.066751 7 1 0 1.230140 -0.652745 -1.397253 8 1 0 2.043556 -1.263674 0.102447 9 1 0 1.230140 0.652745 1.397253 10 1 0 2.043556 1.263674 -0.102447 11 1 0 -2.202424 -1.206070 0.281344 12 1 0 -2.202424 1.206070 -0.281344 13 1 0 -0.059443 2.468006 -0.266104 14 1 0 -0.059443 -2.468006 0.266104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120185 5.1381494 2.7768500 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 132.6018562381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707105 0.001644 -0.001644 -0.707105 Ang= 90.00 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(RAM1) = 0.315725863984E-01 A.U. after 11 cycles NFock= 10 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 0.003342155 0.001657238 0.014380138 2 6 -0.004602590 0.009207948 -0.010711427 3 6 0.002059519 -0.003106561 0.000614076 4 6 0.001021672 0.003036369 0.000643874 5 6 -0.001666853 0.002525212 0.001234036 6 6 -0.001413746 -0.002460118 -0.002493707 7 1 0.003158811 -0.005792351 0.007412918 8 1 0.004451162 -0.005626799 -0.004091676 9 1 -0.002406518 -0.000692553 -0.009602594 10 1 -0.002902701 -0.007721225 -0.000415384 11 1 0.001038503 0.007725857 -0.000912958 12 1 -0.002540121 0.005218373 0.005283674 13 1 -0.006402377 -0.002943971 -0.000111236 14 1 0.006863085 -0.001027419 -0.001229733 ------------------------------------------------------------------- Cartesian Forces: Max 0.014380138 RMS 0.004993420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530174 RMS 0.003798464 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= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59620 RFO step: Lambda=-4.64709216D-03 EMin= 4.83274906D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604802 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R2 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R3 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R4 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R5 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R6 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R7 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R8 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R9 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R10 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R11 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R12 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R13 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R14 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 A1 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A2 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A3 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A4 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A5 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A6 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A7 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A8 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A9 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A10 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A11 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A12 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A13 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A14 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A15 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A16 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A17 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A18 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A19 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A20 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A21 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A22 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A23 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A24 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 D1 -0.87896 0.00160 0.00025 0.10286 0.10365 -0.77531 D2 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D3 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D4 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D5 -3.03103 0.00205 -0.00006 0.11190 0.11142 -2.91961 D6 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D7 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D8 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D9 1.17099 -0.00205 0.00017 0.03133 0.03161 1.20260 D10 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D11 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D12 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D13 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D14 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D15 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D16 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D17 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D18 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D19 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D20 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D21 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D22 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D23 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D24 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D25 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D26 -0.23996 0.00088 -0.00019 0.01859 0.01850 -0.22146 D27 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D28 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D29 -0.21158 -0.00058 -0.00016 -0.02590 -0.02590 -0.23748 D30 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D31 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D32 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D33 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.143545 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241705 -1.760145 -0.124968 2 6 0 -0.726124 -1.637816 0.033442 3 6 0 -0.287821 -0.212304 0.004111 4 6 0 -1.085510 0.762854 0.486862 5 6 0 -2.416419 0.443231 0.976201 6 6 0 -2.960851 -0.764729 0.721807 7 1 0 -0.425302 -2.065122 1.031383 8 1 0 -0.211877 -2.233181 -0.768140 9 1 0 -2.516754 -1.555002 -1.197924 10 1 0 -2.565462 -2.806830 0.122163 11 1 0 -0.770509 1.818285 0.521602 12 1 0 -2.943503 1.215996 1.558766 13 1 0 -3.954080 -1.051943 1.098478 14 1 0 0.714628 -0.004573 -0.399398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528739 0.000000 3 C 2.496024 1.491662 0.000000 4 C 2.841944 2.469406 1.349181 0.000000 5 C 2.469406 2.841944 2.430147 1.453592 0.000000 6 C 1.491662 2.496024 2.822296 2.430147 1.349181 7 H 2.174736 1.126486 2.122999 2.954627 3.203033 8 H 2.181200 1.123140 2.164737 3.363702 3.881483 9 H 1.126486 2.174736 2.866333 3.203033 2.954627 10 H 1.123140 2.181200 3.454440 3.881483 3.363702 11 H 3.922707 3.490688 2.150366 1.101983 2.192363 12 H 3.490688 3.922707 3.392586 2.192363 1.101983 13 H 2.220495 3.449238 3.917153 3.449095 2.148231 14 H 3.449238 2.220495 1.100398 2.148231 3.449095 6 7 8 9 10 6 C 0.000000 7 H 2.866333 0.000000 8 H 3.454440 1.819911 0.000000 9 H 2.122999 3.099065 2.440716 0.000000 10 H 2.164737 2.440716 2.580906 1.819911 0.000000 11 H 3.392586 3.931906 4.288342 4.169557 4.977258 12 H 2.150366 4.169557 4.977258 3.931906 4.288342 13 H 1.100398 3.671961 4.345534 2.755438 2.441532 14 H 3.917153 2.755438 2.441532 3.671961 4.345534 11 12 13 14 11 H 0.000000 12 H 2.482009 0.000000 13 H 4.325057 2.525209 0.000000 14 H 2.525209 4.325057 5.013725 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H8)] New FWG=C02 [X(C6H8)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306181 0.700367 -1.183917 2 6 0 -0.306181 -0.700367 -1.183917 3 6 0 -0.043850 -1.410466 0.101383 4 6 0 0.043850 -0.725472 1.260426 5 6 0 -0.043850 0.725472 1.260426 6 6 0 0.043850 1.410466 0.101383 7 1 0 -1.423072 -0.613119 -1.301866 8 1 0 0.089962 -1.287313 -2.055701 9 1 0 1.423072 0.613119 -1.301866 10 1 0 -0.089962 1.287313 -2.055701 11 1 0 0.190132 -1.226353 2.231037 12 1 0 -0.190132 1.226353 2.231037 13 1 0 -0.045003 2.506459 0.059184 14 1 0 0.045003 -2.506459 0.059184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681052640 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706706 -0.023818 -0.706706 0.023818 Ang= -90.07 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678679282E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003842969 0.002541145 0.003412193 2 6 -0.004511245 0.003219517 -0.001467063 3 6 -0.004506847 0.001773529 0.001945417 4 6 0.002394815 -0.003637519 -0.002774260 5 6 -0.001396341 -0.004969509 -0.000131967 6 6 0.003899122 0.003465170 -0.000176531 7 1 0.000564691 -0.000983932 -0.001810775 8 1 -0.001412904 0.001699940 0.001559609 9 1 -0.000222914 -0.001962242 0.000815977 10 1 0.000920990 0.002540456 -0.000127807 11 1 -0.000414439 -0.002070204 -0.000332753 12 1 0.000853678 -0.001716119 -0.000945727 13 1 0.001017532 0.000765218 -0.001750101 14 1 -0.001029105 -0.000665450 0.001783789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969509 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524733 RMS 0.001854699 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 1 2 3 DE= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086126D-03 EMin= 3.87942424D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891833 RMS(Int)= 0.00137864 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 2.79D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R2 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R3 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R4 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R5 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R6 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R7 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R8 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R9 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R10 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R11 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R12 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R13 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R14 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 A1 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A2 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A3 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A4 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A5 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A6 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A7 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A8 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A9 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A10 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A11 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A12 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A13 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A14 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A15 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A16 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A17 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A18 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A19 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A20 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A21 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A22 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A23 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A24 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 D1 -0.77531 0.00028 0.00058 0.09086 0.09156 -0.68375 D2 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D3 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D4 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D5 -2.91961 0.00104 0.00062 0.12848 0.12888 -2.79073 D6 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D7 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D8 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D9 1.20260 0.00011 0.00018 0.08348 0.08385 1.28645 D10 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D11 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D12 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D13 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D14 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D15 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D16 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D17 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D18 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D19 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D20 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D21 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D22 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D23 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D24 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D25 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D26 -0.22146 -0.00015 0.00010 0.01659 0.01673 -0.20472 D27 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D28 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D29 -0.23748 0.00013 -0.00014 0.03201 0.03184 -0.20564 D30 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D31 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D32 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D33 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.166671 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238760 -1.765936 -0.095832 2 6 0 -0.729831 -1.625452 0.006525 3 6 0 -0.287667 -0.208341 0.021112 4 6 0 -1.082712 0.762929 0.499940 5 6 0 -2.420074 0.450546 0.965620 6 6 0 -2.962999 -0.751511 0.710607 7 1 0 -0.379078 -2.106184 0.965356 8 1 0 -0.246249 -2.183846 -0.838663 9 1 0 -2.548837 -1.635839 -1.173058 10 1 0 -2.537163 -2.803818 0.210362 11 1 0 -0.757541 1.813925 0.556447 12 1 0 -2.957686 1.230825 1.527456 13 1 0 -3.975680 -1.020923 1.045839 14 1 0 0.732987 -0.007650 -0.337324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518908 0.000000 3 C 2.499309 1.484562 0.000000 4 C 2.843686 2.464213 1.343406 0.000000 5 C 2.464213 2.843686 2.423507 1.450165 0.000000 6 C 1.484562 2.499309 2.815642 2.423507 1.343406 7 H 2.168019 1.128490 2.121735 2.990573 3.271473 8 H 2.167152 1.122496 2.154889 3.342904 3.862767 9 H 1.128490 2.168019 2.928597 3.271473 2.990573 10 H 1.122496 2.167152 3.439847 3.862767 3.342904 11 H 3.928725 3.483173 2.144044 1.101599 2.188662 12 H 3.483173 3.928725 3.386631 2.188662 1.101599 13 H 2.208019 3.461383 3.913029 3.442296 2.142794 14 H 3.461383 2.208019 1.100221 2.142794 3.442296 6 7 8 9 10 6 C 0.000000 7 H 2.928597 0.000000 8 H 3.439847 1.810569 0.000000 9 H 2.121735 3.082514 2.390406 0.000000 10 H 2.154889 2.390406 2.594823 1.810569 0.000000 11 H 3.386631 3.959507 4.264964 4.254504 4.960885 12 H 2.144044 4.254504 4.960885 3.959507 4.264964 13 H 1.100221 3.757634 4.337326 2.708784 2.438456 14 H 3.913029 2.708784 2.438456 3.757634 4.337326 11 12 13 14 11 H 0.000000 12 H 2.474570 0.000000 13 H 4.316513 2.517665 0.000000 14 H 2.517665 4.316513 5.011128 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268271 0.710494 -1.184185 2 6 0 -0.268271 -0.710494 -1.184185 3 6 0 -0.040325 -1.407243 0.106746 4 6 0 0.040325 -0.723960 1.260591 5 6 0 -0.040325 0.723960 1.260591 6 6 0 0.040325 1.407243 0.106746 7 1 0 -1.380993 -0.684347 -1.370342 8 1 0 0.194684 -1.282722 -2.031667 9 1 0 1.380993 0.684347 -1.370342 10 1 0 -0.194684 1.282722 -2.031667 11 1 0 0.168751 -1.225723 2.232837 12 1 0 -0.168751 1.225723 2.232837 13 1 0 -0.013810 2.505526 0.070261 14 1 0 0.013810 -2.505526 0.070261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848765159 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005752 Ang= -0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157341648E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416227 -0.001406803 -0.001969730 2 6 0.000832651 -0.002182848 0.000757657 3 6 0.001678550 0.000154798 0.000135397 4 6 0.001353211 0.002532086 -0.000007895 5 6 -0.001841417 0.001676342 0.001428902 6 6 -0.001679742 -0.000144522 -0.000131927 7 1 0.000293940 0.000254211 -0.001580980 8 1 -0.000325944 0.001023679 0.000254556 9 1 -0.000229382 -0.000810710 0.001393074 10 1 0.000089820 0.001011751 0.000432722 11 1 -0.000323027 -0.001352820 -0.000250980 12 1 0.000611141 -0.001130779 -0.000587626 13 1 0.000638487 0.000401544 -0.000342734 14 1 -0.000682061 -0.000025927 0.000469564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532086 RMS 0.001062074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610835 RMS 0.000561810 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557746D-04 EMin= 2.47155710D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613172 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R2 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R3 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R4 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R5 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R6 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R7 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R8 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R9 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R10 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R11 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R12 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R13 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R14 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 A1 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A2 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A3 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A4 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A5 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A6 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A7 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A8 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A9 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A10 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A11 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A12 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A13 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A14 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A15 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A16 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A17 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A18 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A19 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A20 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A21 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A22 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A23 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A24 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 D1 -0.68375 0.00038 0.04357 0.06596 0.10955 -0.57419 D2 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D3 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D4 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D5 -2.79073 0.00017 0.06133 0.07972 0.14073 -2.65000 D6 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D7 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D8 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D9 1.28645 0.00052 0.03990 0.08339 0.12357 1.41002 D10 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D11 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D12 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D13 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D14 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D15 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D16 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D17 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D18 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D19 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D20 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D21 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D22 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D23 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D24 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D25 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D26 -0.20472 0.00016 0.00796 0.02403 0.03213 -0.17259 D27 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D28 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D29 -0.20564 -0.00013 0.01515 0.00165 0.01675 -0.18890 D30 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D31 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D32 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D33 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.191709 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239200 -1.778547 -0.070505 2 6 0 -0.728567 -1.619951 -0.021203 3 6 0 -0.281033 -0.206447 0.047956 4 6 0 -1.075978 0.764864 0.523580 5 6 0 -2.428689 0.464817 0.947452 6 6 0 -2.971730 -0.735331 0.689866 7 1 0 -0.323618 -2.153576 0.885283 8 1 0 -0.278387 -2.122520 -0.916987 9 1 0 -2.587657 -1.731889 -1.141419 10 1 0 -2.512970 -2.796659 0.311809 11 1 0 -0.741069 1.808664 0.601413 12 1 0 -2.975806 1.250297 1.487289 13 1 0 -3.996557 -0.987599 0.996030 14 1 0 0.749969 -0.007400 -0.276178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519735 0.000000 3 C 2.513951 1.484272 0.000000 4 C 2.859189 2.470794 1.342237 0.000000 5 C 2.470794 2.859189 2.423244 1.448973 0.000000 6 C 1.484272 2.513951 2.816313 2.423244 1.342237 7 H 2.173392 1.127146 2.119963 3.035486 3.360234 8 H 2.163247 1.121457 2.145335 3.323909 3.846329 9 H 1.127146 2.173392 3.010333 3.360234 3.035486 10 H 1.121457 2.163247 3.429339 3.846329 3.323909 11 H 3.945117 3.484710 2.139771 1.098972 2.184886 12 H 3.484710 3.945117 3.384609 2.184886 1.098972 13 H 2.202589 3.480573 3.913331 3.438622 2.137776 14 H 3.480573 2.202589 1.098930 2.137776 3.438622 6 7 8 9 10 6 C 0.000000 7 H 3.010333 0.000000 8 H 3.429339 1.803105 0.000000 9 H 2.119963 3.067771 2.352805 0.000000 10 H 2.145335 2.352805 2.637757 1.803105 0.000000 11 H 3.384609 3.994271 4.239554 4.356933 4.942925 12 H 2.139771 4.356933 4.942925 3.994271 4.239554 13 H 1.098930 3.855159 4.332720 2.666018 2.437598 14 H 3.913331 2.666018 2.437598 3.855159 4.332720 11 12 13 14 11 H 0.000000 12 H 2.467914 0.000000 13 H 4.309642 2.508276 0.000000 14 H 2.508276 4.309642 5.010869 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225342 0.725686 -1.191239 2 6 0 -0.225342 -0.725686 -1.191239 3 6 0 -0.033900 -1.407748 0.113063 4 6 0 0.033900 -0.723693 1.265917 5 6 0 -0.033900 0.723693 1.265917 6 6 0 0.033900 1.407748 0.113063 7 1 0 -1.321121 -0.779386 -1.449776 8 1 0 0.322186 -1.278920 -1.998587 9 1 0 1.321121 0.779386 -1.449776 10 1 0 -0.322186 1.278920 -1.998587 11 1 0 0.149479 -1.224870 2.237103 12 1 0 -0.149479 1.224870 2.237103 13 1 0 -0.010623 2.505412 0.084808 14 1 0 0.010623 -2.505412 0.084808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831910850 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 -0.008874 Ang= -1.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685699998E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241560 -0.000295692 -0.000814285 2 6 0.000353221 -0.000666851 0.000489275 3 6 0.000660300 -0.001132659 -0.000178053 4 6 0.000314223 0.001482862 -0.000505267 5 6 -0.000576761 0.000780263 0.001269429 6 6 -0.000399084 -0.001119071 -0.000582260 7 1 -0.000391411 0.000292871 -0.000401984 8 1 0.000147851 0.000145996 -0.000841833 9 1 0.000349731 0.000066419 0.000523300 10 1 -0.000115871 -0.000421670 0.000748749 11 1 0.000395680 0.000452401 0.000234775 12 1 -0.000495644 0.000409304 0.000056186 13 1 -0.000525365 -0.000071725 0.000041653 14 1 0.000524689 0.000077553 -0.000039686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482862 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867545 RMS 0.000461382 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622477D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108615 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 2.97D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R2 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R3 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R4 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R5 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R6 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R7 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R8 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R9 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R10 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R11 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R12 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R13 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R14 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 A1 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A2 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A3 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A4 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A5 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A6 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A7 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A8 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A9 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A10 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A11 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A12 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A13 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A14 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A15 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A16 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A17 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A18 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A19 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A20 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A21 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A22 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A23 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A24 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 D1 -0.57419 0.00015 0.05301 0.02536 0.07838 -0.49581 D2 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D3 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D4 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D5 -2.65000 -0.00003 0.06810 0.02331 0.09115 -2.55884 D6 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D7 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D8 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D9 1.41002 0.00027 0.05980 0.02767 0.08767 1.49768 D10 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D11 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D12 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D13 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D14 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D15 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D16 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D17 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D18 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D19 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D20 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D21 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D22 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D23 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D24 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D25 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D26 -0.17259 0.00005 0.01555 0.00465 0.02029 -0.15230 D27 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D28 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D29 -0.18890 0.00026 0.00810 0.04194 0.05001 -0.13889 D30 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D31 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D32 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D33 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.141489 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238139 -1.788279 -0.049988 2 6 0 -0.729025 -1.615412 -0.043473 3 6 0 -0.277377 -0.206252 0.061446 4 6 0 -1.071438 0.767200 0.536856 5 6 0 -2.434523 0.473642 0.937944 6 6 0 -2.976275 -0.727853 0.678967 7 1 0 -0.290252 -2.181741 0.825346 8 1 0 -0.306043 -2.078034 -0.975031 9 1 0 -2.610266 -1.796452 -1.112792 10 1 0 -2.491096 -2.791308 0.386682 11 1 0 -0.723127 1.804375 0.644657 12 1 0 -2.995442 1.269188 1.448975 13 1 0 -4.012215 -0.968562 0.958724 14 1 0 0.763928 -0.011790 -0.233926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518997 0.000000 3 C 2.521868 1.483484 0.000000 4 C 2.869853 2.476059 1.343188 0.000000 5 C 2.476059 2.869853 2.425651 1.450879 0.000000 6 C 1.483484 2.521868 2.817348 2.425651 1.343188 7 H 2.171472 1.126098 2.118081 3.064267 3.414915 8 H 2.161633 1.122824 2.139784 3.311644 3.834183 9 H 1.126098 2.171472 3.057767 3.414915 3.064267 10 H 1.122824 2.161633 3.418895 3.834183 3.311644 11 H 3.960424 3.488338 2.140432 1.099397 2.187635 12 H 3.488338 3.960424 3.389695 2.187635 1.099397 13 H 2.199268 3.493158 3.916023 3.440787 2.137638 14 H 3.493158 2.199268 1.099716 2.137638 3.440787 6 7 8 9 10 6 C 0.000000 7 H 3.057767 0.000000 8 H 3.418895 1.803431 0.000000 9 H 2.118081 3.047506 2.325449 0.000000 10 H 2.139784 2.325449 2.671606 1.803431 0.000000 11 H 3.389695 4.013621 4.227346 4.428982 4.930777 12 H 2.140432 4.428982 4.930777 4.013621 4.227346 13 H 1.099716 3.916964 4.325049 2.634775 2.442015 14 H 3.916023 2.634775 2.442015 3.916964 4.325049 11 12 13 14 11 H 0.000000 12 H 2.469163 0.000000 13 H 4.313458 2.506332 0.000000 14 H 2.506332 4.313458 5.014914 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194585 0.734149 -1.195642 2 6 0 -0.194585 -0.734149 -1.195642 3 6 0 -0.029961 -1.408355 0.115491 4 6 0 0.029961 -0.724821 1.270197 5 6 0 -0.029961 0.724821 1.270197 6 6 0 0.029961 1.408355 0.115491 7 1 0 -1.273769 -0.836263 -1.500652 8 1 0 0.411347 -1.270891 -1.973773 9 1 0 1.273769 0.836263 -1.500652 10 1 0 -0.411347 1.270891 -1.973773 11 1 0 0.118534 -1.228878 2.243210 12 1 0 -0.118534 1.228878 2.243210 13 1 0 0.002551 2.507456 0.090938 14 1 0 -0.002551 -2.507456 0.090938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395473 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005237 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439219859E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680912 -0.000528235 0.000153870 2 6 0.000762667 -0.000176510 -0.000391832 3 6 -0.000168677 0.000323068 0.000734292 4 6 -0.000384034 -0.000690201 0.000912298 5 6 0.000453507 0.000091327 -0.001114512 6 6 0.000047147 0.000724542 -0.000380559 7 1 -0.000072461 0.000055009 0.000118490 8 1 0.000093173 0.000036013 -0.000323641 9 1 0.000051178 0.000128454 -0.000056543 10 1 -0.000075871 -0.000185153 0.000273283 11 1 -0.000011394 0.000155984 -0.000220208 12 1 -0.000005676 -0.000008839 0.000269892 13 1 -0.000110001 -0.000087214 0.000344951 14 1 0.000101354 0.000161756 -0.000319781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114512 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818366 RMS 0.000194969 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59535302D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257648 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 9.69D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R2 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R3 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R4 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R5 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R6 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R7 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R8 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R9 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R10 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R11 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R12 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R13 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R14 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 A1 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A2 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A3 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A4 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A5 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A6 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A7 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A8 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A9 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A10 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A11 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A12 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A13 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A14 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A15 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A16 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A17 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A18 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A19 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A20 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A21 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A22 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A23 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A24 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 D1 -0.49581 0.00030 0.01783 0.01194 0.02975 -0.46606 D2 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D3 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D4 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D5 -2.55884 -0.00012 0.02465 0.00549 0.02997 -2.52887 D6 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D7 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D8 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D9 1.49768 0.00015 0.02024 0.00975 0.03013 1.52781 D10 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D11 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D12 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D13 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D14 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D15 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D16 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D17 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D18 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D19 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D20 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D21 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D22 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D23 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D24 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D25 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D26 -0.15230 0.00021 0.00573 0.00864 0.01444 -0.13786 D27 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D28 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D29 -0.13889 -0.00029 -0.00428 -0.00227 -0.00658 -0.14547 D30 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D31 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D32 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D33 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.044605 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238090 -1.791469 -0.044109 2 6 0 -0.728825 -1.614369 -0.050077 3 6 0 -0.275674 -0.206915 0.069692 4 6 0 -1.069351 0.766290 0.545283 5 6 0 -2.436959 0.477556 0.930531 6 6 0 -2.978375 -0.723778 0.671872 7 1 0 -0.281272 -2.191820 0.806613 8 1 0 -0.313767 -2.062923 -0.992601 9 1 0 -2.615656 -1.817320 -1.104508 10 1 0 -2.485444 -2.788548 0.410286 11 1 0 -0.719199 1.802806 0.655305 12 1 0 -2.999694 1.273542 1.439267 13 1 0 -4.015470 -0.962684 0.950251 14 1 0 0.766483 -0.011646 -0.223421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519632 0.000000 3 C 2.524844 1.483447 0.000000 4 C 2.873233 2.477488 1.342847 0.000000 5 C 2.477488 2.873233 2.425015 1.449875 0.000000 6 C 1.483447 2.524844 2.816800 2.425015 1.342847 7 H 2.170978 1.125909 2.117293 3.072422 3.433353 8 H 2.162485 1.123310 2.138851 3.307633 3.828892 9 H 1.125909 2.170978 3.073706 3.433353 3.072422 10 H 1.123310 2.162485 3.415247 3.828892 3.307633 11 H 3.964218 3.489232 2.139775 1.099580 2.186947 12 H 3.489232 3.964218 3.389362 2.186947 1.099580 13 H 2.198799 3.496768 3.915692 3.439908 2.136908 14 H 3.496768 2.198799 1.100062 2.136908 3.439908 6 7 8 9 10 6 C 0.000000 7 H 3.073706 0.000000 8 H 3.415247 1.804118 0.000000 9 H 2.117293 3.040063 2.317657 0.000000 10 H 2.138851 2.317657 2.685294 1.804118 0.000000 11 H 3.389362 4.021406 4.221827 4.449585 4.925463 12 H 2.139775 4.449585 4.925463 4.021406 4.221827 13 H 1.100062 3.933909 4.322939 2.629053 2.442605 14 H 3.915692 2.629053 2.442605 3.933909 4.322939 11 12 13 14 11 H 0.000000 12 H 2.468881 0.000000 13 H 4.312810 2.504325 0.000000 14 H 2.504325 4.312810 5.014883 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182483 0.737577 -1.197297 2 6 0 -0.182483 -0.737577 -1.197297 3 6 0 -0.027094 -1.408139 0.116788 4 6 0 0.027094 -0.724431 1.271276 5 6 0 -0.027094 0.724431 1.271276 6 6 0 0.027094 1.408139 0.116788 7 1 0 -1.255213 -0.857284 -1.517597 8 1 0 0.443861 -1.267158 -1.964800 9 1 0 1.255213 0.857284 -1.517597 10 1 0 -0.443861 1.267158 -1.964800 11 1 0 0.116902 -1.228893 2.244174 12 1 0 -0.116902 1.228893 2.244174 13 1 0 -0.006892 2.507432 0.093620 14 1 0 0.006892 -2.507432 0.093620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858203 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002889 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188605E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450890 -0.000262584 0.000051762 2 6 0.000490564 -0.000079420 -0.000167242 3 6 0.000045783 0.000072717 0.000030013 4 6 -0.000260229 0.000016427 -0.000221259 5 6 0.000266011 -0.000066263 0.000204431 6 6 -0.000061739 0.000064830 0.000016431 7 1 0.000041233 -0.000063954 0.000130172 8 1 -0.000005047 0.000095034 -0.000058289 9 1 -0.000036133 0.000019991 -0.000145017 10 1 -0.000010579 0.000039671 0.000103773 11 1 0.000067037 0.000048328 0.000096511 12 1 -0.000082087 0.000081412 -0.000052703 13 1 -0.000080490 0.000015438 -0.000016928 14 1 0.000076568 0.000018372 0.000028344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490564 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553103 RMS 0.000084410 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= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33048972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912384 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 4.44D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R2 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R3 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R4 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R5 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R6 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R7 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R8 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R9 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R10 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R11 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R12 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R13 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R14 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 A1 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A2 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A3 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A4 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A5 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A6 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A7 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A8 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A9 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A10 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A11 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A12 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A13 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A14 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A15 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A16 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A17 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A18 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A19 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A20 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A21 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A22 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A23 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A24 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 D1 -0.46606 0.00003 0.01636 0.00185 0.01821 -0.44785 D2 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D3 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D4 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D5 -2.52887 -0.00004 0.01965 0.00037 0.01994 -2.50893 D6 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D7 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D8 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D9 1.52781 0.00008 0.01830 0.00190 0.02027 1.54808 D10 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D11 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D12 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D13 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D14 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D15 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D16 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D17 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D18 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D19 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D20 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D21 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D22 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D23 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D24 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D25 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D26 -0.13786 -0.00006 0.00455 -0.00068 0.00389 -0.13396 D27 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D28 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D29 -0.14547 0.00009 0.00725 0.00413 0.01137 -0.13411 D30 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D31 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D32 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D33 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031208 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238279 -1.793877 -0.039628 2 6 0 -0.728456 -1.613509 -0.055081 3 6 0 -0.274784 -0.206896 0.072995 4 6 0 -1.068749 0.766158 0.548181 5 6 0 -2.437721 0.479066 0.928099 6 6 0 -2.979477 -0.721968 0.669188 7 1 0 -0.273543 -2.197990 0.793092 8 1 0 -0.319531 -2.052479 -1.004959 9 1 0 -2.620991 -1.831784 -1.097955 10 1 0 -2.481109 -2.786681 0.426801 11 1 0 -0.716013 1.801133 0.665127 12 1 0 -3.003142 1.277476 1.430209 13 1 0 -4.018804 -0.957932 0.942386 14 1 0 0.769307 -0.011994 -0.214068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520637 0.000000 3 C 2.527154 1.483503 0.000000 4 C 2.875256 2.478415 1.342764 0.000000 5 C 2.478415 2.875256 2.424880 1.449429 0.000000 6 C 1.483503 2.527154 2.817110 2.424880 1.342764 7 H 2.171846 1.126038 2.117308 3.078718 3.445071 8 H 2.163408 1.123469 2.137794 3.304283 3.825200 9 H 1.126038 2.171846 3.084813 3.445071 3.078718 10 H 1.123469 2.163408 3.412966 3.825200 3.304283 11 H 3.967124 3.489791 2.139506 1.099670 2.186617 12 H 3.489791 3.967124 3.389591 2.186617 1.099670 13 H 2.198505 3.500159 3.916323 3.439580 2.136584 14 H 3.500159 2.198505 1.100235 2.136584 3.439580 6 7 8 9 10 6 C 0.000000 7 H 3.084813 0.000000 8 H 3.412966 1.804515 0.000000 9 H 2.117308 3.036557 2.313887 0.000000 10 H 2.137794 2.313887 2.694700 1.804515 0.000000 11 H 3.389591 4.025561 4.218615 4.464917 4.921423 12 H 2.139506 4.464917 4.921423 4.025561 4.218615 13 H 1.100235 3.948039 4.321436 2.623068 2.444311 14 H 3.916323 2.623068 2.444311 3.948039 4.321436 11 12 13 14 11 H 0.000000 12 H 2.467899 0.000000 13 H 4.312510 2.503316 0.000000 14 H 2.503316 4.312510 5.015794 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175615 0.739759 -1.198319 2 6 0 -0.175615 -0.739759 -1.198319 3 6 0 -0.026314 -1.408309 0.117558 4 6 0 0.026314 -0.724236 1.271808 5 6 0 -0.026314 0.724236 1.271808 6 6 0 0.026314 1.408309 0.117558 7 1 0 -1.244145 -0.870214 -1.528751 8 1 0 0.463380 -1.265161 -1.958465 9 1 0 1.244145 0.870214 -1.528751 10 1 0 -0.463380 1.265161 -1.958465 11 1 0 0.110063 -1.229031 2.245174 12 1 0 -0.110063 1.229031 2.245174 13 1 0 -0.004640 2.507893 0.095758 14 1 0 0.004640 -2.507893 0.095758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749411 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001204 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541022E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049988 -0.000050238 0.000124307 2 6 -0.000047094 0.000025290 -0.000132731 3 6 0.000048186 -0.000106850 -0.000003483 4 6 0.000088070 0.000017611 0.000078969 5 6 -0.000095079 0.000042805 -0.000058569 6 6 -0.000024806 -0.000094691 -0.000064569 7 1 -0.000040078 -0.000010915 0.000023525 8 1 -0.000065218 0.000047119 0.000036329 9 1 0.000039733 0.000013891 -0.000022520 10 1 0.000051441 0.000071645 0.000003772 11 1 0.000016221 0.000049735 -0.000021693 12 1 -0.000024561 0.000022157 0.000045968 13 1 0.000008464 -0.000016508 0.000005785 14 1 -0.000005267 -0.000011052 -0.000015091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132731 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 RMS 0.000038762 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= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54799121D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334694 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 4.42D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R2 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R3 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R4 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R5 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R6 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R7 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R8 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R9 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R10 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R11 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R12 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R13 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R14 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 A1 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A2 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A3 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A4 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A5 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A6 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A7 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A8 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A9 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A10 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A11 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A12 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A13 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A14 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A15 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A16 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A17 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A18 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A19 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A20 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A21 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A22 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A23 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A24 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 D1 -0.44785 0.00002 0.00668 0.00039 0.00707 -0.44078 D2 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D3 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D4 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D5 -2.50893 0.00001 0.00757 0.00031 0.00784 -2.50109 D6 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D7 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D8 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D9 1.54808 0.00000 0.00714 0.00033 0.00750 1.55558 D10 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D11 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D12 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D13 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D14 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D15 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D16 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D17 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D18 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D19 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D20 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D21 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D22 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D23 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D24 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D25 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D26 -0.13396 0.00004 0.00266 0.00031 0.00297 -0.13099 D27 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D28 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D29 -0.13411 -0.00002 0.00108 0.00014 0.00121 -0.13289 D30 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D31 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D32 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D33 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011627 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238096 -1.794532 -0.037913 2 6 0 -0.728619 -1.613027 -0.056854 3 6 0 -0.274419 -0.207051 0.074477 4 6 0 -1.068229 0.766113 0.549812 5 6 0 -2.438332 0.479901 0.926734 6 6 0 -2.979904 -0.721275 0.667887 7 1 0 -0.271305 -2.200376 0.788060 8 1 0 -0.322303 -2.048493 -1.009438 9 1 0 -2.622335 -1.837105 -1.095525 10 1 0 -2.478912 -2.785709 0.432953 11 1 0 -0.714719 1.800720 0.668308 12 1 0 -3.004540 1.278795 1.427333 13 1 0 -4.019820 -0.956681 0.939478 14 1 0 0.770243 -0.012558 -0.210928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520469 0.000000 3 C 2.527599 1.483345 0.000000 4 C 2.875919 2.478645 1.342805 0.000000 5 C 2.478645 2.875919 2.425029 1.449541 0.000000 6 C 1.483345 2.527599 2.817129 2.425029 1.342805 7 H 2.171453 1.126053 2.117205 3.080893 3.449510 8 H 2.163012 1.123450 2.137305 3.302979 3.823495 9 H 1.126053 2.171453 3.088477 3.449510 3.080893 10 H 1.123450 2.163012 3.411418 3.823495 3.302979 11 H 3.968030 3.489945 2.139543 1.099738 2.186821 12 H 3.489945 3.968030 3.389915 2.186821 1.099738 13 H 2.198142 3.500781 3.916402 3.439730 2.136594 14 H 3.500781 2.198142 1.100274 2.136594 3.439730 6 7 8 9 10 6 C 0.000000 7 H 3.088477 0.000000 8 H 3.411418 1.804624 0.000000 9 H 2.117205 3.034337 2.311329 0.000000 10 H 2.137305 2.311329 2.697210 1.804624 0.000000 11 H 3.389915 4.027372 4.217258 4.470332 4.919664 12 H 2.139543 4.470332 4.919664 4.027372 4.217258 13 H 1.100274 3.952350 4.319949 2.620944 2.444649 14 H 3.916402 2.620944 2.444649 3.952350 4.319949 11 12 13 14 11 H 0.000000 12 H 2.468158 0.000000 13 H 4.312827 2.503227 0.000000 14 H 2.503227 4.312827 5.015925 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172706 0.740357 -1.198549 2 6 0 -0.172706 -0.740357 -1.198549 3 6 0 -0.025732 -1.408329 0.117705 4 6 0 0.025732 -0.724314 1.272087 5 6 0 -0.025732 0.724314 1.272087 6 6 0 0.025732 1.408329 0.117705 7 1 0 -1.239500 -0.874894 -1.532983 8 1 0 0.471249 -1.263590 -1.955972 9 1 0 1.239500 0.874894 -1.532983 10 1 0 -0.471249 1.263590 -1.955972 11 1 0 0.108489 -1.229301 2.245515 12 1 0 -0.108489 1.229301 2.245515 13 1 0 -0.005057 2.507958 0.095984 14 1 0 0.005057 -2.507958 0.095984 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076787 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000584 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658000E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023342 -0.000067833 0.000054088 2 6 0.000032986 -0.000015295 -0.000082157 3 6 0.000019022 0.000036773 0.000032095 4 6 -0.000015182 -0.000015721 -0.000007657 5 6 0.000018587 -0.000013628 -0.000002253 6 6 -0.000028365 0.000043767 -0.000004900 7 1 -0.000002582 -0.000006577 0.000012667 8 1 -0.000010515 0.000013160 0.000018135 9 1 0.000002994 0.000003029 -0.000013866 10 1 0.000006296 0.000023210 -0.000005855 11 1 -0.000003196 -0.000002860 0.000000150 12 1 0.000003698 -0.000001466 -0.000001610 13 1 0.000009311 0.000003502 -0.000001426 14 1 -0.000009710 -0.000000060 0.000002588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082157 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030539 RMS 0.000009653 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= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35684 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679525D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 2.80D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R2 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R3 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R4 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R5 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R6 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R7 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R8 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R9 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R10 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R11 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R12 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R13 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R14 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 A1 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A2 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A3 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A4 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A5 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A6 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A7 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A8 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A9 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A10 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A11 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A12 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A13 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A14 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A15 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A16 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A17 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A18 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A19 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A20 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A21 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A22 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A23 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A24 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 D1 -0.44078 0.00002 0.00453 0.00038 0.00491 -0.43587 D2 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D3 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D4 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D5 -2.50109 0.00000 0.00491 0.00018 0.00509 -2.49600 D6 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D7 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D8 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D9 1.55558 0.00000 0.00489 -0.00004 0.00485 1.56043 D10 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D11 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D12 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D13 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D14 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D15 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D16 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D17 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D18 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D19 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D20 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D21 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D22 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D23 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D24 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D25 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D26 -0.13099 0.00000 0.00147 -0.00015 0.00132 -0.12967 D27 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D28 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D29 -0.13289 0.00000 0.00153 0.00003 0.00156 -0.13133 D30 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D31 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D32 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D33 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007661 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238046 -1.795086 -0.036742 2 6 0 -0.728635 -1.612765 -0.058124 3 6 0 -0.274169 -0.207087 0.075474 4 6 0 -1.068007 0.766061 0.550717 5 6 0 -2.438601 0.480358 0.925965 6 6 0 -2.980210 -0.720757 0.667052 7 1 0 -0.269635 -2.201938 0.784619 8 1 0 -0.323926 -2.045908 -1.012437 9 1 0 -2.623404 -1.840718 -1.093832 10 1 0 -2.477651 -2.785171 0.437007 11 1 0 -0.714020 1.800365 0.670491 12 1 0 -3.005302 1.279684 1.425330 13 1 0 -4.020558 -0.955585 0.937520 14 1 0 0.770874 -0.012730 -0.208659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520533 0.000000 3 C 2.528072 1.483346 0.000000 4 C 2.876382 2.478845 1.342778 0.000000 5 C 2.478845 2.876382 2.425011 1.449471 0.000000 6 C 1.483346 2.528072 2.817175 2.425011 1.342778 7 H 2.171360 1.126064 2.117152 3.082389 3.452405 8 H 2.163042 1.123440 2.137122 3.302163 3.822470 9 H 1.126064 2.171360 3.091105 3.452405 3.082389 10 H 1.123440 2.163042 3.410653 3.822470 3.302163 11 H 3.968640 3.490064 2.139481 1.099744 2.186748 12 H 3.490064 3.968640 3.389939 2.186748 1.099744 13 H 2.198021 3.501421 3.916478 3.439657 2.136505 14 H 3.501421 2.198021 1.100283 2.136505 3.439657 6 7 8 9 10 6 C 0.000000 7 H 3.091105 0.000000 8 H 3.410653 1.804634 0.000000 9 H 2.117152 3.033032 2.310050 0.000000 10 H 2.137122 2.310050 2.699247 1.804634 0.000000 11 H 3.389939 4.028515 4.216425 4.473932 4.918541 12 H 2.139481 4.473932 4.918541 4.028515 4.216425 13 H 1.100283 3.955527 4.319286 2.619521 2.445089 14 H 3.916478 2.619521 2.445089 3.955527 4.319286 11 12 13 14 11 H 0.000000 12 H 2.467968 0.000000 13 H 4.312744 2.503024 0.000000 14 H 2.503024 4.312744 5.016027 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170798 0.740833 -1.198776 2 6 0 -0.170798 -0.740833 -1.198776 3 6 0 -0.025470 -1.408357 0.117889 4 6 0 0.025470 -0.724288 1.272231 5 6 0 -0.025470 0.724288 1.272231 6 6 0 0.025470 1.408357 0.117889 7 1 0 -1.236442 -0.878085 -1.535802 8 1 0 0.476304 -1.262782 -1.954385 9 1 0 1.236442 0.878085 -1.535802 10 1 0 -0.476304 1.262782 -1.954385 11 1 0 0.107287 -1.229311 2.245727 12 1 0 -0.107287 1.229311 2.245727 13 1 0 -0.004988 2.508008 0.096402 14 1 0 0.004988 -2.508008 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234764 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\cyclohexadiene_opt_SE_AM1_(iii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000358 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874280E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004351 -0.000001415 0.000014402 2 6 0.000003538 0.000008427 -0.000012034 3 6 0.000005261 0.000001492 -0.000005129 4 6 0.000010836 -0.000004135 0.000001946 5 6 -0.000009862 -0.000004264 -0.000004782 6 6 -0.000005086 -0.000003000 0.000004620 7 1 0.000006833 -0.000004778 0.000004149 8 1 -0.000001412 0.000005178 0.000009249 9 1 -0.000005974 -0.000002619 -0.000006647 10 1 -0.000000330 0.000009838 -0.000004179 11 1 -0.000002458 -0.000000756 -0.000000964 12 1 0.000002622 -0.000000657 0.000000487 13 1 0.000004188 -0.000000114 -0.000003755 14 1 -0.000003804 -0.000003199 0.000002637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014402 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 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 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76542747D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 8.12D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R2 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R3 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R4 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R5 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R6 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R7 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R8 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R9 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R10 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R11 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R12 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R13 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R14 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 A1 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A2 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A3 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A4 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A5 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A6 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A7 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A8 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A9 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A10 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A11 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A12 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A13 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A14 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A15 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A16 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A17 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A18 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A19 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A20 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A21 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A22 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A23 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A24 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 D1 -0.43587 0.00000 0.00072 0.00007 0.00079 -0.43508 D2 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D3 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D4 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D5 -2.49600 0.00000 0.00080 0.00009 0.00089 -2.49511 D6 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D7 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D8 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D9 1.56043 0.00000 0.00080 0.00003 0.00083 1.56126 D10 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D11 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D12 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D13 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D14 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D15 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D16 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D17 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D18 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D19 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D20 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D21 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D22 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D23 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D24 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D25 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D26 -0.12967 0.00000 0.00025 0.00008 0.00033 -0.12934 D27 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D28 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D29 -0.13133 0.00000 0.00026 -0.00006 0.00020 -0.13113 D30 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D31 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D32 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D33 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,10) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1003 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0997 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6138 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3521 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8639 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.6697 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.3598 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.6883 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6138 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.3521 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.8639 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.6697 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.3598 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.6883 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.5156 -DE/DX = 0.0 ! ! A14 A(2,3,14) 115.7937 -DE/DX = 0.0 ! ! A15 A(4,3,14) 121.6608 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5171 -DE/DX = 0.0 ! ! A17 A(3,4,11) 121.9957 -DE/DX = 0.0 ! ! A18 A(5,4,11) 117.4872 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5171 -DE/DX = 0.0 ! ! A20 A(4,5,12) 117.4872 -DE/DX = 0.0 ! ! A21 A(6,5,12) 121.9957 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,6,13) 115.7937 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.6608 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -24.9734 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 96.0081 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -147.7835 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 96.0081 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -143.0105 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -26.8021 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -147.7835 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -26.8021 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 89.4063 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 18.0674 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -163.8941 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -103.8353 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 74.2032 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 140.6097 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -41.3519 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 18.0674 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -163.8941 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -103.8353 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 74.2032 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 140.6097 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -41.3519 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.6591 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 178.3906 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -179.5841 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.4656 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -7.4298 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 172.5227 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 172.5227 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -7.5248 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.6591 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -179.5841 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 178.3906 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.4656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238046 -1.795086 -0.036742 2 6 0 -0.728635 -1.612765 -0.058124 3 6 0 -0.274169 -0.207087 0.075474 4 6 0 -1.068007 0.766061 0.550717 5 6 0 -2.438601 0.480358 0.925965 6 6 0 -2.980210 -0.720757 0.667052 7 1 0 -0.269635 -2.201938 0.784619 8 1 0 -0.323926 -2.045908 -1.012437 9 1 0 -2.623404 -1.840718 -1.093832 10 1 0 -2.477651 -2.785171 0.437007 11 1 0 -0.714020 1.800365 0.670491 12 1 0 -3.005302 1.279684 1.425330 13 1 0 -4.020558 -0.955585 0.937520 14 1 0 0.770874 -0.012730 -0.208659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520533 0.000000 3 C 2.528072 1.483346 0.000000 4 C 2.876382 2.478845 1.342778 0.000000 5 C 2.478845 2.876382 2.425011 1.449471 0.000000 6 C 1.483346 2.528072 2.817175 2.425011 1.342778 7 H 2.171360 1.126064 2.117152 3.082389 3.452405 8 H 2.163042 1.123440 2.137122 3.302163 3.822470 9 H 1.126064 2.171360 3.091105 3.452405 3.082389 10 H 1.123440 2.163042 3.410653 3.822470 3.302163 11 H 3.968640 3.490064 2.139481 1.099744 2.186748 12 H 3.490064 3.968640 3.389939 2.186748 1.099744 13 H 2.198021 3.501421 3.916478 3.439657 2.136505 14 H 3.501421 2.198021 1.100283 2.136505 3.439657 6 7 8 9 10 6 C 0.000000 7 H 3.091105 0.000000 8 H 3.410653 1.804634 0.000000 9 H 2.117152 3.033032 2.310050 0.000000 10 H 2.137122 2.310050 2.699247 1.804634 0.000000 11 H 3.389939 4.028515 4.216425 4.473932 4.918541 12 H 2.139481 4.473932 4.918541 4.028515 4.216425 13 H 1.100283 3.955527 4.319286 2.619521 2.445089 14 H 3.916478 2.619521 2.445089 3.955527 4.319286 11 12 13 14 11 H 0.000000 12 H 2.467968 0.000000 13 H 4.312744 2.503024 0.000000 14 H 2.503024 4.312744 5.016027 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170798 0.740833 -1.198776 2 6 0 -0.170798 -0.740833 -1.198776 3 6 0 -0.025470 -1.408357 0.117889 4 6 0 0.025470 -0.724288 1.272231 5 6 0 -0.025470 0.724288 1.272231 6 6 0 0.025470 1.408357 0.117889 7 1 0 -1.236442 -0.878085 -1.535802 8 1 0 0.476304 -1.262782 -1.954385 9 1 0 1.236442 0.878085 -1.535802 10 1 0 -0.476304 1.262782 -1.954385 11 1 0 0.107287 -1.229311 2.245727 12 1 0 -0.107287 1.229311 2.245727 13 1 0 -0.004988 2.508008 0.096402 14 1 0 0.004988 -2.508008 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140047 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154915 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 0.912179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913747 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 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 0.877234 0.000000 14 H 0.000000 0.877234 Mulliken charges: 1 1 C -0.129151 2 C -0.129151 3 C -0.154915 4 C -0.140047 5 C -0.140047 6 C -0.154915 7 H 0.087821 8 H 0.086253 9 H 0.087821 10 H 0.086253 11 H 0.127273 12 H 0.127273 13 H 0.122766 14 H 0.122766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044923 2 C 0.044923 3 C -0.032150 4 C -0.012773 5 C -0.012773 6 C -0.032150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234764D+02 E-N=-2.214851797370D+02 KE=-2.018625443013D+01 Symmetry A KE=-1.162023761363D+01 Symmetry B KE=-8.566016816503D+00 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RAM1|ZDO|C6H8|VR813|16-Nov-2015|0| |# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requi red||0,1|C,-2.2380463501,-1.7950860501,-0.0367422825|C,-0.7286349733,- 1.612764548,-0.0581235908|C,-0.2741691625,-0.2070873614,0.0754744563|C ,-1.0680071036,0.7660610058,0.5507174933|C,-2.4386009675,0.4803575603, 0.9259654331|C,-2.9802096734,-0.7207570746,0.6670523028|H,-0.269635221 8,-2.2019377466,0.7846189931|H,-0.3239257365,-2.0459082638,-1.01243707 41|H,-2.6234044017,-1.8407180257,-1.0938315822|H,-2.4776514424,-2.7851 708216,0.4370074556|H,-0.7140197065,1.8003649398,0.6704913453|H,-3.005 3018629,1.2796836153,1.4253304634|H,-4.0205580798,-0.9555847773,0.9375 203981|H,0.7708741012,-0.0127302032,-0.2086588211||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0277113|RMSD=3.353e-009|RMSF=5.620e-006|Dipole=0. 0185393,-0.1598124,-0.0539619|PG=C02 [X(C6H8)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:58:40 2015.