Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6068. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to m inimum\closer rings first optimisation.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3309 -0.33521 -1.73759 C 0.06426 -0.33521 -1.73759 C 0.7618 0.87254 -1.73759 C 0.06414 2.08105 -1.73879 C -1.33068 2.08097 -1.73927 C -2.02828 0.87276 -1.73827 H -1.6471 -0.88335 -2.60042 H 0.61377 -1.28773 -1.73628 H 1.86148 0.87262 -1.73696 H 0.61434 3.03319 -1.73885 H -1.8808 3.03325 -1.74022 H -2.66085 0.87218 -2.60127 C 0.84214 1.74129 -3.61525 C -1.50875 1.24722 -3.76736 C -0.88132 0.0618 -3.68137 H 1.35653 2.08098 -2.68427 H -2.5819 1.42442 -3.85048 H -1.33549 -0.93001 -3.67938 H 1.48691 2.01991 -4.48327 O -0.54307 2.39295 -3.73758 O 0.60524 0.22432 -3.58082 H -1.6471 -0.88238 -0.87415 H -2.66047 0.87338 -0.875 Add virtual bond connecting atoms H18 and H7 Dist= 2.12D+00. The following ModRedundant input section has been read: B 2 15 F B 5 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,22) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(2,15) 2.1977 Frozen ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(5,14) 2.2 Frozen ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! R16 R(6,23) 1.07 estimate D2E/DX2 ! ! R17 R(7,18) 1.124 estimate D2E/DX2 ! ! R18 R(13,16) 1.1166 estimate D2E/DX2 ! ! R19 R(13,19) 1.1166 estimate D2E/DX2 ! ! R20 R(13,20) 1.5357 estimate D2E/DX2 ! ! R21 R(13,21) 1.5357 estimate D2E/DX2 ! ! R22 R(14,15) 1.344 estimate D2E/DX2 ! ! R23 R(14,17) 1.0909 estimate D2E/DX2 ! ! R24 R(14,20) 1.4987 estimate D2E/DX2 ! ! R25 R(15,18) 1.0909 estimate D2E/DX2 ! ! R26 R(15,21) 1.4988 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,22) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,22) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A21 A(1,6,23) 107.1877 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A23 A(5,6,23) 107.1877 estimate D2E/DX2 ! ! A24 A(12,6,23) 107.5431 estimate D2E/DX2 ! ! A25 A(1,7,18) 135.5118 estimate D2E/DX2 ! ! A26 A(16,13,19) 107.8319 estimate D2E/DX2 ! ! A27 A(16,13,20) 110.6623 estimate D2E/DX2 ! ! A28 A(16,13,21) 110.6643 estimate D2E/DX2 ! ! A29 A(19,13,20) 110.673 estimate D2E/DX2 ! ! A30 A(19,13,21) 110.6696 estimate D2E/DX2 ! ! A31 A(20,13,21) 106.3677 estimate D2E/DX2 ! ! A32 A(15,14,17) 127.4035 estimate D2E/DX2 ! ! A33 A(15,14,20) 111.8518 estimate D2E/DX2 ! ! A34 A(17,14,20) 120.7447 estimate D2E/DX2 ! ! A35 A(14,15,18) 127.4219 estimate D2E/DX2 ! ! A36 A(14,15,21) 111.8196 estimate D2E/DX2 ! ! A37 A(18,15,21) 120.7585 estimate D2E/DX2 ! ! A38 A(7,18,15) 94.5554 estimate D2E/DX2 ! ! A39 A(13,20,14) 104.9736 estimate D2E/DX2 ! ! A40 A(13,21,15) 104.9874 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -57.6521 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -122.3623 estimate D2E/DX2 ! ! D6 D(22,1,2,8) 57.5586 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 122.4098 estimate D2E/DX2 ! ! D9 D(2,1,6,23) -122.3801 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D11 D(7,1,6,12) 0.0152 estimate D2E/DX2 ! ! D12 D(7,1,6,23) 115.2253 estimate D2E/DX2 ! ! D13 D(22,1,6,5) 122.4095 estimate D2E/DX2 ! ! D14 D(22,1,6,12) -115.1955 estimate D2E/DX2 ! ! D15 D(22,1,6,23) 0.0146 estimate D2E/DX2 ! ! D16 D(2,1,7,18) -43.198 estimate D2E/DX2 ! ! D17 D(6,1,7,18) 86.855 estimate D2E/DX2 ! ! D18 D(22,1,7,18) -158.1715 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D22 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D24 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D26 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D28 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D32 D(4,5,6,12) -122.4326 estimate D2E/DX2 ! ! D33 D(4,5,6,23) 122.3573 estimate D2E/DX2 ! ! D34 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D35 D(11,5,6,12) 57.5801 estimate D2E/DX2 ! ! D36 D(11,5,6,23) -57.63 estimate D2E/DX2 ! ! D37 D(1,7,18,15) -22.7945 estimate D2E/DX2 ! ! D38 D(16,13,20,14) -120.2106 estimate D2E/DX2 ! ! D39 D(19,13,20,14) 120.3109 estimate D2E/DX2 ! ! D40 D(21,13,20,14) 0.0439 estimate D2E/DX2 ! ! D41 D(16,13,21,15) 120.1962 estimate D2E/DX2 ! ! D42 D(19,13,21,15) -120.3261 estimate D2E/DX2 ! ! D43 D(20,13,21,15) -0.057 estimate D2E/DX2 ! ! D44 D(17,14,15,18) -0.0188 estimate D2E/DX2 ! ! D45 D(17,14,15,21) 179.9795 estimate D2E/DX2 ! ! D46 D(20,14,15,18) 179.9769 estimate D2E/DX2 ! ! D47 D(20,14,15,21) -0.0248 estimate D2E/DX2 ! ! D48 D(15,14,20,13) -0.0132 estimate D2E/DX2 ! ! D49 D(17,14,20,13) 179.9828 estimate D2E/DX2 ! ! D50 D(14,15,18,7) -78.8659 estimate D2E/DX2 ! ! D51 D(21,15,18,7) 101.136 estimate D2E/DX2 ! ! D52 D(14,15,21,13) 0.0519 estimate D2E/DX2 ! ! D53 D(18,15,21,13) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 129 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330901 -0.335215 -1.737592 2 6 0 0.064259 -0.335215 -1.737592 3 6 0 0.761797 0.872536 -1.737592 4 6 0 0.064143 2.081045 -1.738791 5 6 0 -1.330682 2.080967 -1.739270 6 6 0 -2.028283 0.872761 -1.738274 7 1 0 -1.647095 -0.883350 -2.600418 8 1 0 0.613767 -1.287728 -1.736277 9 1 0 1.861477 0.872616 -1.736958 10 1 0 0.614343 3.033188 -1.738850 11 1 0 -1.880804 3.033248 -1.740223 12 1 0 -2.660854 0.872179 -2.601265 13 6 0 0.842140 1.741285 -3.615249 14 6 0 -1.508752 1.247221 -3.767362 15 6 0 -0.881315 0.061797 -3.681365 16 1 0 1.356534 2.080984 -2.684274 17 1 0 -2.581901 1.424422 -3.850485 18 1 0 -1.335493 -0.930011 -3.679381 19 1 0 1.486910 2.019915 -4.483271 20 8 0 -0.543073 2.392954 -3.737577 21 8 0 0.605243 0.224323 -3.580824 22 1 0 -1.647095 -0.882376 -0.874148 23 1 0 -2.660465 0.873378 -0.874998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 C 3.543946 2.905606 2.070453 2.059565 2.890646 14 C 2.579864 3.016361 3.068510 2.698956 2.200000 15 C 2.034207 2.197723 2.671212 2.957169 2.837378 16 H 3.735843 2.898999 1.646288 1.601315 2.848536 17 H 3.020867 3.816124 3.993647 3.448472 2.540439 18 H 2.030849 2.466502 3.379105 3.845950 3.581905 19 H 4.585351 3.887071 3.062844 3.091952 3.933457 20 O 3.473258 3.436815 2.830954 2.112142 2.170460 21 O 2.731160 2.000812 1.960152 2.670823 3.253652 22 H 1.070000 1.993403 3.102905 3.529562 3.103217 23 H 1.993115 3.103045 3.529299 3.102917 1.993380 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.412938 2.453928 0.000000 9 H 3.889760 4.017346 2.494768 0.000000 10 H 3.413344 4.603877 4.320917 2.494678 0.000000 11 H 2.165516 4.016752 4.989362 4.321228 2.495147 12 H 1.070000 2.027212 4.017032 4.604183 4.017541 13 C 3.537894 3.756978 3.571780 2.306862 2.289493 14 C 2.127752 2.433153 3.880253 3.952381 3.436870 15 C 2.397666 1.627320 2.799975 3.458476 3.852211 16 H 3.716409 4.220912 3.577515 1.616331 1.533416 17 H 2.252167 2.786098 4.694457 4.951272 4.154890 18 H 2.738219 1.124027 2.775469 4.152480 4.824362 19 H 4.605165 4.668626 4.387351 2.999805 3.052858 20 O 2.917884 3.639529 4.346367 3.477897 2.396753 21 O 3.278859 2.694654 2.385104 2.323414 3.358970 22 H 1.993119 1.726270 2.453381 4.016780 4.603635 23 H 1.070000 2.662721 4.016563 4.603362 4.016888 11 12 13 14 15 11 H 0.000000 12 H 2.453588 0.000000 13 C 3.549551 3.748929 0.000000 14 C 2.727198 1.681599 2.407059 0.000000 15 C 3.687348 2.233851 2.407353 1.343987 0.000000 16 H 3.504054 4.196129 1.116562 3.174603 3.174787 17 H 2.744643 1.368121 3.446708 1.090852 2.185713 18 H 4.445799 2.483305 3.447031 2.185887 1.090855 19 H 4.460117 4.697146 1.116613 3.175464 3.175810 20 O 2.487755 2.844109 1.535725 1.498709 2.356239 21 O 4.178313 3.470827 1.535735 2.355863 1.498792 22 H 4.017066 2.662537 4.538009 3.595137 3.059142 23 H 2.453880 1.726267 4.531057 3.135597 3.420487 16 17 18 19 20 16 H 0.000000 17 H 4.159614 0.000000 18 H 4.159728 2.669488 0.000000 19 H 1.804749 4.160559 4.161040 0.000000 20 O 2.194375 2.260005 3.416638 2.194549 0.000000 21 O 2.194410 3.416261 2.260233 2.194515 2.458895 22 H 4.591279 3.879917 2.822888 5.592052 4.488416 23 H 4.568158 3.027101 3.587802 5.615594 3.871281 21 22 23 21 O 0.000000 22 H 3.691057 0.000000 23 H 4.290410 2.027212 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.721366 0.543301 -0.063375 2 6 0 0.770594 1.448024 0.409892 3 6 0 -0.326438 0.989465 1.138908 4 6 0 -0.473691 -0.374534 1.393940 5 6 0 0.476643 -1.279030 0.920349 6 6 0 1.574470 -0.820066 0.191970 7 1 0 1.770130 0.662597 -1.125585 8 1 0 0.887095 2.522892 0.209073 9 1 0 -1.075558 1.702582 1.512512 10 1 0 -1.338775 -0.735863 1.968716 11 1 0 0.360868 -2.354084 1.121171 12 1 0 1.556906 -1.318916 -0.754466 13 6 0 -1.805168 0.192522 -0.071470 14 6 0 -0.027905 -0.975042 -1.199326 15 6 0 0.199430 0.334765 -1.396876 16 1 0 -1.846257 0.365992 1.030769 17 1 0 0.568968 -1.813177 -1.561585 18 1 0 1.020496 0.788476 -1.953618 19 1 0 -2.839551 0.310890 -0.475036 20 8 0 -1.260252 -1.209871 -0.379384 21 8 0 -0.844981 1.186558 -0.741108 22 1 0 2.667674 0.840061 0.338290 23 1 0 2.454068 -1.141370 0.709630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8524345 1.6185512 1.4659637 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 408.7424597269 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.411840808581 A.U. after 18 cycles NFock= 17 Conv=0.92D-08 -V/T= 1.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.25041 -1.12171 -1.03867 -1.03546 -0.96974 Alpha occ. eigenvalues -- -0.92188 -0.88614 -0.84027 -0.75494 -0.73336 Alpha occ. eigenvalues -- -0.71312 -0.64306 -0.62072 -0.60499 -0.57638 Alpha occ. eigenvalues -- -0.54806 -0.54246 -0.53406 -0.51973 -0.51133 Alpha occ. eigenvalues -- -0.47895 -0.46786 -0.46027 -0.43315 -0.42856 Alpha occ. eigenvalues -- -0.39706 -0.38884 -0.34600 -0.29331 -0.26562 Alpha virt. eigenvalues -- 0.02144 0.03913 0.05898 0.07716 0.08188 Alpha virt. eigenvalues -- 0.10523 0.14361 0.15565 0.15652 0.16989 Alpha virt. eigenvalues -- 0.18093 0.18304 0.18583 0.18740 0.19612 Alpha virt. eigenvalues -- 0.19716 0.20143 0.20680 0.21503 0.21950 Alpha virt. eigenvalues -- 0.22184 0.23111 0.23153 0.23724 0.24419 Alpha virt. eigenvalues -- 0.25272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.338615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081606 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.145937 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184789 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304489 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 0.814111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861618 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861443 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856652 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831701 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 3.851850 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.023788 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.006380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.803052 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824699 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817877 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.879324 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.431314 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.434601 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.846336 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854069 Mulliken charges: 1 1 C -0.338615 2 C -0.081606 3 C -0.145937 4 C -0.184789 5 C -0.085281 6 C -0.304489 7 H 0.185889 8 H 0.138382 9 H 0.138557 10 H 0.143348 11 H 0.139534 12 H 0.168299 13 C 0.148150 14 C -0.023788 15 C -0.006380 16 H 0.196948 17 H 0.175301 18 H 0.182123 19 H 0.120676 20 O -0.431314 21 O -0.434601 22 H 0.153664 23 H 0.145931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000937 2 C 0.056776 3 C -0.007381 4 C -0.041441 5 C 0.054253 6 C 0.009741 13 C 0.465774 14 C 0.151513 15 C 0.175743 20 O -0.431314 21 O -0.434601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7929 Y= -0.0251 Z= -0.1561 Tot= 1.7999 N-N= 4.087424597269D+02 E-N=-7.398909741160D+02 KE=-3.811799672946D+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 -0.014076834 -0.100284662 0.091755725 2 6 0.123646711 0.009583702 0.059569333 3 6 0.019502990 -0.106571019 0.116702732 4 6 -0.099894566 0.067169898 0.110375375 5 6 0.083461927 0.099781209 0.045761660 6 6 -0.101397510 0.040007530 0.073982743 7 1 -0.047298308 -0.065109881 0.025932274 8 1 -0.001773998 0.003933411 0.001585459 9 1 0.001610026 -0.006033073 0.013040243 10 1 -0.005316936 0.005856545 0.013692142 11 1 0.002996081 -0.003579795 0.000867632 12 1 -0.069227440 -0.003664506 0.004951850 13 6 -0.016080292 -0.006398814 -0.108010802 14 6 0.059439917 0.046419345 -0.097193736 15 6 0.081913009 0.036291763 -0.128404582 16 1 0.051595911 0.031778080 -0.054101919 17 1 0.009619503 0.018295174 -0.021613513 18 1 0.022006477 -0.011001853 -0.057384890 19 1 -0.018935468 -0.009282039 0.001686158 20 8 0.002938942 -0.053536242 -0.055265009 21 8 -0.044606808 0.028941402 -0.091418183 22 1 -0.011079791 -0.026862114 0.026765218 23 1 -0.029043542 0.004265940 0.026724091 ------------------------------------------------------------------- Cartesian Forces: Max 0.128404582 RMS 0.056746602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.806456255 RMS 0.152988637 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00325 0.01127 0.01535 0.01813 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02196 0.02469 0.04191 0.05186 Eigenvalues --- 0.06105 0.06616 0.06824 0.06949 0.08616 Eigenvalues --- 0.09481 0.11024 0.11351 0.11671 0.12204 Eigenvalues --- 0.13214 0.15741 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19753 0.22000 Eigenvalues --- 0.22024 0.22444 0.23348 0.28108 0.28647 Eigenvalues --- 0.31685 0.31910 0.31915 0.32302 0.33709 Eigenvalues --- 0.33718 0.33718 0.33720 0.34490 0.34714 Eigenvalues --- 0.36027 0.37230 0.37230 0.37230 0.41605 Eigenvalues --- 0.41889 0.45639 0.46340 0.46454 0.46484 Eigenvalues --- 0.535591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53927967D+00 EMin= 2.63172171D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.18420636 RMS(Int)= 0.03240714 Iteration 2 RMS(Cart)= 0.17389012 RMS(Int)= 0.02082810 Iteration 3 RMS(Cart)= 0.13844567 RMS(Int)= 0.01196631 Iteration 4 RMS(Cart)= 0.02701423 RMS(Int)= 0.01003104 Iteration 5 RMS(Cart)= 0.00238205 RMS(Int)= 0.01002757 Iteration 6 RMS(Cart)= 0.00035017 RMS(Int)= 0.01002752 Iteration 7 RMS(Cart)= 0.00004882 RMS(Int)= 0.01002752 Iteration 8 RMS(Cart)= 0.00000688 RMS(Int)= 0.01002752 Iteration 9 RMS(Cart)= 0.00000097 RMS(Int)= 0.01002752 Iteration 1 RMS(Cart)= 0.00667103 RMS(Int)= 0.00076460 Iteration 2 RMS(Cart)= 0.00085026 RMS(Int)= 0.00080620 Iteration 3 RMS(Cart)= 0.00011547 RMS(Int)= 0.00081779 Iteration 4 RMS(Cart)= 0.00001565 RMS(Int)= 0.00081946 Iteration 5 RMS(Cart)= 0.00000212 RMS(Int)= 0.00081969 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00081972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.07688 0.00000 -0.02272 -0.01703 2.61944 R2 2.63584 0.08434 0.00000 0.02224 0.01567 2.65152 R3 2.02201 -0.21210 0.00000 -0.06162 -0.06675 1.95526 R4 2.02201 0.03861 0.00000 0.01047 0.01048 2.03249 R5 2.63562 -0.04945 0.00000 -0.01265 -0.01580 2.61983 R6 2.07805 -0.00429 0.00000 -0.00119 -0.00117 2.07688 R7 4.15309 0.37336 0.00000 0.00000 0.00000 4.15309 R8 2.63697 0.09677 0.00000 0.02500 0.02166 2.65864 R9 2.07809 0.00162 0.00000 0.00045 0.00046 2.07856 R10 2.63584 -0.04593 0.00000 -0.01205 -0.01227 2.62356 R11 2.07809 0.00241 0.00000 0.00067 0.00067 2.07877 R12 2.63643 -0.04101 0.00000 -0.01024 -0.01046 2.62597 R13 2.07825 -0.00460 0.00000 -0.00127 -0.00125 2.07700 R14 4.15740 0.38186 0.00000 0.00000 0.00000 4.15740 R15 2.02201 0.03693 0.00000 0.01001 0.01002 2.03203 R16 2.02201 0.03872 0.00000 0.01050 0.01052 2.03253 R17 2.12410 0.01980 0.00000 0.00151 -0.00682 2.11728 R18 2.11000 -0.01167 0.00000 -0.00325 -0.00325 2.10675 R19 2.11009 -0.01456 0.00000 -0.00406 -0.00406 2.10603 R20 2.90210 -0.04769 0.00000 -0.01392 -0.01192 2.89018 R21 2.90212 -0.00880 0.00000 -0.00283 -0.00161 2.90050 R22 2.53977 0.12714 0.00000 0.03143 0.03844 2.57821 R23 2.06141 -0.00484 0.00000 -0.00133 -0.00132 2.06009 R24 2.83215 -0.03489 0.00000 -0.00958 -0.00969 2.82246 R25 2.06142 0.28629 0.00000 0.07821 0.07672 2.13814 R26 2.83231 -0.00856 0.00000 -0.00216 -0.00347 2.82884 A1 2.09437 0.07531 0.00000 0.02173 0.02476 2.11912 A2 1.87078 0.09399 0.00000 0.02375 0.03746 1.90824 A3 1.87078 0.00052 0.00000 0.00423 -0.00683 1.86395 A4 1.87078 -0.22078 0.00000 -0.06415 -0.09068 1.78010 A5 1.87078 -0.00152 0.00000 -0.00196 0.01055 1.88133 A6 1.87699 0.05578 0.00000 0.01759 0.02652 1.90350 A7 2.09455 -0.03210 0.00000 -0.00905 -0.00800 2.08655 A8 2.09406 0.01642 0.00000 0.00464 0.00395 2.09801 A9 2.09458 0.01562 0.00000 0.00439 0.00395 2.09852 A10 2.09429 -0.00888 0.00000 -0.00245 -0.00591 2.08838 A11 2.09462 -0.00183 0.00000 -0.00069 0.00100 2.09562 A12 2.09427 0.01070 0.00000 0.00313 0.00474 2.09902 A13 2.09429 0.01429 0.00000 0.00401 0.00366 2.09795 A14 2.09407 0.00069 0.00000 0.00038 0.00053 2.09459 A15 2.09483 -0.01497 0.00000 -0.00439 -0.00423 2.09060 A16 2.09448 0.01079 0.00000 0.00287 0.00857 2.10305 A17 2.09459 -0.00624 0.00000 -0.00169 -0.00471 2.08988 A18 2.09411 -0.00457 0.00000 -0.00118 -0.00419 2.08992 A19 2.09440 -0.05952 0.00000 -0.01715 -0.02428 2.07011 A20 1.87078 -0.00157 0.00000 -0.00041 -0.00058 1.87020 A21 1.87078 0.04654 0.00000 0.01364 0.01785 1.88863 A22 1.87078 0.02621 0.00000 0.00705 0.00735 1.87813 A23 1.87078 0.01500 0.00000 0.00499 0.00902 1.87980 A24 1.87698 -0.02653 0.00000 -0.00816 -0.00899 1.86799 A25 2.36513 0.29055 0.00000 0.07623 0.02986 2.39499 A26 1.88202 -0.03293 0.00000 -0.01032 -0.01028 1.87174 A27 1.93142 0.01344 0.00000 0.00440 0.00272 1.93415 A28 1.93146 0.03965 0.00000 0.01250 0.01189 1.94335 A29 1.93161 0.01037 0.00000 0.00312 0.00386 1.93547 A30 1.93155 -0.00205 0.00000 -0.00065 -0.00098 1.93057 A31 1.85647 -0.02711 0.00000 -0.00863 -0.00678 1.84969 A32 2.22361 0.00301 0.00000 0.00080 0.00224 2.22585 A33 1.95218 0.03542 0.00000 0.01104 0.00723 1.95941 A34 2.10739 -0.03842 0.00000 -0.01184 -0.01029 2.09710 A35 2.22393 0.25686 0.00000 0.07661 0.06181 2.28574 A36 1.95162 -0.11273 0.00000 -0.03213 -0.02863 1.92299 A37 2.10763 -0.14413 0.00000 -0.04449 -0.03467 2.07296 A38 1.65030 0.77524 0.00000 0.22913 0.17225 1.82256 A39 1.83214 0.02201 0.00000 0.00598 0.00658 1.83871 A40 1.83238 0.08247 0.00000 0.02376 0.02131 1.85368 D1 0.00056 0.10280 0.00000 0.03439 0.03712 0.03769 D2 3.14078 0.05121 0.00000 0.01637 0.02279 -3.11962 D3 2.13675 -0.06123 0.00000 -0.01651 -0.03633 2.10043 D4 -1.00622 -0.11282 0.00000 -0.03454 -0.05066 -1.05688 D5 -2.13562 0.04925 0.00000 0.01743 0.01007 -2.12555 D6 1.00459 -0.00234 0.00000 -0.00059 -0.00426 1.00033 D7 0.00026 -0.00488 0.00000 -0.00306 0.00063 0.00089 D8 2.13645 -0.01402 0.00000 -0.00635 -0.00735 2.12910 D9 -2.13594 -0.02274 0.00000 -0.00932 -0.00929 -2.14522 D10 -2.13593 0.00569 0.00000 0.00499 0.01172 -2.12421 D11 0.00027 -0.00345 0.00000 0.00170 0.00373 0.00400 D12 2.01106 -0.01217 0.00000 -0.00127 0.00180 2.01286 D13 2.13645 0.04967 0.00000 0.01691 0.01957 2.15602 D14 -2.01054 0.04052 0.00000 0.01362 0.01159 -1.99895 D15 0.00025 0.03181 0.00000 0.01065 0.00965 0.00991 D16 -0.75395 0.15451 0.00000 0.05828 0.03311 -0.72084 D17 1.51591 0.16367 0.00000 0.05839 0.02760 1.54350 D18 -2.76061 0.08035 0.00000 0.03309 0.00752 -2.75310 D19 -0.00099 -0.10410 0.00000 -0.03373 -0.03950 -0.04049 D20 3.14093 -0.06016 0.00000 -0.02012 -0.02034 3.12059 D21 -3.14120 -0.05250 0.00000 -0.01570 -0.02516 3.11682 D22 0.00072 -0.00855 0.00000 -0.00209 -0.00600 -0.00529 D23 0.00060 0.00754 0.00000 0.00175 0.00485 0.00544 D24 -3.14153 0.03509 0.00000 0.01103 0.01496 -3.12657 D25 -3.14132 -0.03640 0.00000 -0.01185 -0.01435 3.12752 D26 -0.00026 -0.00885 0.00000 -0.00257 -0.00423 -0.00450 D27 0.00023 0.09040 0.00000 0.02958 0.03339 0.03362 D28 -3.14158 0.01559 0.00000 0.00563 0.00571 -3.13587 D29 -3.14083 0.06284 0.00000 0.02029 0.02330 -3.11753 D30 0.00054 -0.01197 0.00000 -0.00366 -0.00438 -0.00384 D31 -0.00066 -0.09170 0.00000 -0.02891 -0.03584 -0.03650 D32 -2.13685 -0.06902 0.00000 -0.02199 -0.02386 -2.16071 D33 2.13554 -0.05847 0.00000 -0.01843 -0.02153 2.11400 D34 3.14116 -0.01692 0.00000 -0.00497 -0.00817 3.13299 D35 1.00496 0.00577 0.00000 0.00195 0.00381 1.00878 D36 -1.00583 0.01632 0.00000 0.00551 0.00614 -0.99969 D37 -0.39784 0.80646 0.00000 0.28135 0.24928 -0.14856 D38 -2.09807 -0.05314 0.00000 -0.01739 -0.01723 -2.11530 D39 2.09982 -0.02740 0.00000 -0.00937 -0.00864 2.09118 D40 0.00077 -0.01425 0.00000 -0.00509 -0.00549 -0.00472 D41 2.09782 0.06552 0.00000 0.02172 0.02322 2.12104 D42 -2.10009 0.04870 0.00000 0.01650 0.01742 -2.08267 D43 -0.00099 0.04358 0.00000 0.01466 0.01742 0.01642 D44 -0.00033 0.12818 0.00000 0.04311 0.03835 0.03802 D45 3.14123 -0.07484 0.00000 -0.02531 -0.02231 3.11893 D46 3.14119 0.25899 0.00000 0.08666 0.08255 -3.05945 D47 -0.00043 0.05596 0.00000 0.01824 0.02189 0.02146 D48 -0.00023 -0.02491 0.00000 -0.00783 -0.00997 -0.01020 D49 3.14129 0.09599 0.00000 0.03242 0.03056 -3.11133 D50 -1.37647 0.36191 0.00000 0.11993 0.14339 -1.23307 D51 1.76516 0.58125 0.00000 0.19385 0.20835 1.97350 D52 0.00091 -0.06226 0.00000 -0.02058 -0.02442 -0.02351 D53 -3.14071 -0.24989 0.00000 -0.08381 -0.07666 3.06581 Item Value Threshold Converged? Maximum Force 0.850926 0.000450 NO RMS Force 0.145832 0.000300 NO Maximum Displacement 1.504791 0.001800 NO RMS Displacement 0.460635 0.001200 NO Predicted change in Energy=-7.188355D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379448 -0.368253 -1.675077 2 6 0 -0.006094 -0.180378 -1.673036 3 6 0 0.508449 1.101681 -1.556663 4 6 0 -0.368028 2.200260 -1.491423 5 6 0 -1.741343 2.001738 -1.536746 6 6 0 -2.266212 0.716970 -1.606602 7 1 0 -1.661930 -0.821112 -2.561464 8 1 0 0.670187 -1.043440 -1.748214 9 1 0 1.596864 1.258775 -1.534176 10 1 0 0.034189 3.221141 -1.413316 11 1 0 -2.418986 2.865855 -1.490651 12 1 0 -2.894053 0.669012 -2.478264 13 6 0 1.274452 1.437401 -4.182729 14 6 0 -1.047887 1.508258 -3.565440 15 6 0 -0.747317 0.185263 -3.709425 16 1 0 2.128600 1.579828 -3.480575 17 1 0 -2.015805 1.946724 -3.321887 18 1 0 -1.402444 -0.735189 -3.648028 19 1 0 1.657268 1.628760 -5.211742 20 8 0 0.126386 2.388761 -3.842165 21 8 0 0.694454 0.020278 -4.076789 22 1 0 -1.604057 -1.028385 -0.856191 23 1 0 -2.903344 0.576979 -0.751434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386146 0.000000 3 C 2.395596 1.386352 0.000000 4 C 2.766579 2.414832 1.406891 0.000000 5 C 2.401450 2.791289 2.423234 1.388330 0.000000 6 C 1.403121 2.432649 2.801649 2.411746 1.389603 7 H 1.034679 1.985355 3.068762 3.456568 3.004137 8 H 2.159219 1.099038 2.159721 3.415468 3.890155 9 H 3.394923 2.158684 1.099924 2.179225 3.419888 10 H 3.866606 3.411658 2.176599 1.100035 2.157474 11 H 3.402075 3.890353 3.418559 2.156258 1.099101 12 H 2.003761 3.116113 3.551559 3.114383 1.997837 13 C 4.073314 3.248933 2.756029 3.243890 4.051509 14 C 2.684156 2.741900 2.573455 2.289677 2.200000 15 C 2.201032 2.197722 2.655401 3.020531 3.001367 16 H 4.400141 3.304911 2.560264 3.251893 4.351200 17 H 2.911366 3.358899 3.194052 2.475893 1.806954 18 H 2.006914 2.481572 3.376301 3.786531 3.473202 19 H 5.071262 4.308386 3.867454 4.274249 5.019488 20 O 3.816403 3.364988 2.650673 2.409557 2.992182 21 O 3.196912 2.511784 2.748648 3.544758 4.038702 22 H 1.075545 1.984902 3.080669 3.515030 3.108641 23 H 2.017137 3.133209 3.544579 3.100074 1.999225 6 7 8 9 10 6 C 0.000000 7 H 1.908564 0.000000 8 H 3.426593 2.479833 0.000000 9 H 3.901559 4.000124 2.490931 0.000000 10 H 3.405889 4.531543 4.324732 2.511463 0.000000 11 H 2.157427 3.913248 4.989181 4.325698 2.479976 12 H 1.075304 1.935335 4.021104 4.626820 4.027665 13 C 4.437540 4.043726 3.527970 2.674077 3.519891 14 C 2.438749 2.609785 3.572849 3.344097 2.955756 15 C 2.647947 1.779641 2.713923 3.373325 3.885798 16 H 4.854964 4.580108 3.465484 2.043107 3.369574 17 H 2.125371 2.892125 4.316489 4.089078 3.077216 18 H 2.649958 1.120417 2.828447 4.176135 4.765543 19 H 5.405746 4.903357 4.484530 3.696624 4.426975 20 O 3.676568 3.891214 4.057136 2.960741 2.569177 21 O 3.918259 2.925182 2.560146 2.968686 4.216108 22 H 2.011922 1.718799 2.442973 3.992075 4.588323 23 H 1.075569 2.602303 4.048389 4.618377 4.007342 11 12 13 14 15 11 H 0.000000 12 H 2.455033 0.000000 13 C 4.788450 4.568595 0.000000 14 C 2.833325 2.301003 2.404023 0.000000 15 C 3.860442 2.521557 2.424751 1.364328 0.000000 16 H 5.127788 5.202044 1.114843 3.178427 3.204384 17 H 2.088249 1.765097 3.438931 1.090154 2.204993 18 H 4.319161 2.359031 3.488814 2.272792 1.131456 19 H 5.656216 5.395140 1.114465 3.169021 3.181613 20 O 3.498022 3.733740 1.529420 1.493579 2.374105 21 O 4.947619 3.981649 1.534881 2.347619 1.496957 22 H 4.028865 2.678875 5.042992 3.752854 3.216814 23 H 2.453569 1.729306 5.474313 3.496946 3.681251 16 17 18 19 20 16 H 0.000000 17 H 4.163639 0.000000 18 H 4.225590 2.770422 0.000000 19 H 1.794851 4.142960 4.170766 0.000000 20 O 2.189517 2.248347 3.483399 2.190192 0.000000 21 O 2.201009 3.409776 2.269702 2.191424 2.446928 22 H 5.255748 3.885932 2.814421 6.055368 4.856682 23 H 5.811573 3.044858 3.516354 6.465275 4.691955 21 22 23 21 O 0.000000 22 H 4.093300 0.000000 23 H 4.930726 2.067925 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.509248 1.177266 0.051879 2 6 0 0.525254 1.096702 1.024847 3 6 0 0.087398 -0.147012 1.453132 4 6 0 0.610867 -1.311061 0.861260 5 6 0 1.565741 -1.215676 -0.142024 6 6 0 2.043856 0.025356 -0.544817 7 1 0 1.140482 1.691908 -0.766482 8 1 0 0.105808 2.012602 1.464253 9 1 0 -0.678793 -0.221046 2.238818 10 1 0 0.257237 -2.300558 1.186714 11 1 0 1.965574 -2.129868 -0.602903 12 1 0 1.877110 0.110159 -1.603723 13 6 0 -2.336296 -0.162772 0.141206 14 6 0 -0.284397 -0.473072 -1.072362 15 6 0 -0.431890 0.876908 -0.941253 16 1 0 -2.458934 -0.307164 1.239835 17 1 0 0.510391 -1.006778 -1.593809 18 1 0 0.184481 1.733520 -1.349292 19 1 0 -3.351344 -0.221903 -0.315101 20 8 0 -1.410811 -1.228794 -0.447180 21 8 0 -1.679593 1.188037 -0.174889 22 1 0 2.324003 1.734368 0.479208 23 1 0 3.108524 0.030979 -0.392174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0217040 1.2629377 1.1090467 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 393.3115176572 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939230 -0.267742 -0.131728 -0.169729 Ang= -40.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.184254382406 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0049 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 -0.017743927 -0.096482187 0.078112098 2 6 0.129879761 0.046423391 0.023397062 3 6 0.032931300 -0.049335286 0.024764120 4 6 -0.034057089 0.038697530 0.031607236 5 6 0.073312786 0.111907954 0.046065009 6 6 -0.109251183 0.015759988 0.037389857 7 1 -0.035713366 -0.071631192 -0.003710407 8 1 -0.001543180 0.002506800 0.000456681 9 1 -0.006833609 0.000229468 0.001984470 10 1 -0.000702016 -0.005461732 -0.000759537 11 1 0.002049494 -0.001802383 0.001432169 12 1 -0.036854984 -0.001728791 -0.018127690 13 6 -0.036130491 -0.011394025 0.003856769 14 6 0.041820829 0.006003826 -0.081789887 15 6 0.066359312 0.042525153 -0.086914536 16 1 -0.017107657 -0.005221395 0.000591739 17 1 0.007803162 0.015831024 -0.042089606 18 1 0.028435794 0.011611457 -0.057236837 19 1 -0.016760549 -0.004514009 0.007306952 20 8 -0.007982098 -0.061498039 -0.009918803 21 8 -0.028410575 0.047573513 -0.002434024 22 1 -0.007464478 -0.027385207 0.023135691 23 1 -0.026037236 -0.002615859 0.022881474 ------------------------------------------------------------------- Cartesian Forces: Max 0.129879761 RMS 0.042585805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133702972 RMS 0.034612094 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.28D-01 DEPred=-7.19D-01 R= 3.17D-01 Trust test= 3.17D-01 RLast= 4.74D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00350 0.01234 0.01432 0.01838 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02212 0.02748 0.04516 0.05718 Eigenvalues --- 0.06698 0.06812 0.07628 0.08447 0.09124 Eigenvalues --- 0.09556 0.10853 0.11318 0.11659 0.12125 Eigenvalues --- 0.13469 0.15928 0.15988 0.15994 0.15997 Eigenvalues --- 0.15998 0.15999 0.18852 0.21663 0.21993 Eigenvalues --- 0.22016 0.23145 0.26988 0.28320 0.28747 Eigenvalues --- 0.31678 0.31911 0.31914 0.32197 0.33709 Eigenvalues --- 0.33716 0.33718 0.33720 0.34713 0.35298 Eigenvalues --- 0.37111 0.37230 0.37230 0.41244 0.42030 Eigenvalues --- 0.45280 0.45884 0.46104 0.46459 0.51941 Eigenvalues --- 3.155771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98058909D-01 EMin= 2.64474411D-03 Quartic linear search produced a step of -0.12634. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.15776709 RMS(Int)= 0.00902589 Iteration 2 RMS(Cart)= 0.01904849 RMS(Int)= 0.00051033 Iteration 3 RMS(Cart)= 0.00026973 RMS(Int)= 0.00049850 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00049850 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049850 Iteration 1 RMS(Cart)= 0.00026254 RMS(Int)= 0.00003544 Iteration 2 RMS(Cart)= 0.00003965 RMS(Int)= 0.00003763 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00003831 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 0.10173 0.00215 0.05773 0.06020 2.67963 R2 2.65152 0.13370 -0.00198 0.10124 0.09943 2.75095 R3 1.95526 0.05810 0.00843 0.00082 0.00924 1.96450 R4 2.03249 0.03598 -0.00132 0.03320 0.03187 2.06436 R5 2.61983 -0.02199 0.00200 -0.02500 -0.02333 2.59650 R6 2.07688 -0.00295 0.00015 -0.00303 -0.00289 2.07399 R7 4.15309 0.11606 0.00000 0.00000 0.00000 4.15309 R8 2.65864 0.02620 -0.00274 0.02514 0.02200 2.68064 R9 2.07856 -0.00669 -0.00006 -0.00525 -0.00531 2.07325 R10 2.62356 -0.01396 0.00155 -0.01789 -0.01642 2.60715 R11 2.07877 -0.00538 -0.00008 -0.00406 -0.00415 2.07462 R12 2.62597 0.12489 0.00132 0.07887 0.08044 2.70641 R13 2.07700 -0.00262 0.00016 -0.00281 -0.00265 2.07435 R14 4.15740 0.11676 0.00000 0.00000 0.00000 4.15740 R15 2.03203 0.03629 -0.00127 0.03320 0.03193 2.06396 R16 2.03253 0.03396 -0.00133 0.03166 0.03033 2.06286 R17 2.11728 0.06482 0.00086 0.06712 0.06795 2.18523 R18 2.10675 -0.01340 0.00041 -0.01305 -0.01264 2.09411 R19 2.10603 -0.01328 0.00051 -0.01337 -0.01285 2.09318 R20 2.89018 -0.04640 0.00151 -0.04829 -0.04682 2.84336 R21 2.90050 -0.05380 0.00020 -0.04987 -0.04977 2.85074 R22 2.57821 0.01616 -0.00486 0.03060 0.02602 2.60422 R23 2.06009 -0.00996 0.00017 -0.00871 -0.00855 2.05154 R24 2.82246 -0.05876 0.00122 -0.05398 -0.05268 2.76978 R25 2.13814 0.03614 -0.00969 0.06964 0.06007 2.19821 R26 2.82884 -0.05746 0.00044 -0.04992 -0.04950 2.77934 A1 2.11912 -0.03088 -0.00313 -0.01446 -0.01719 2.10193 A2 1.90824 -0.04381 -0.00473 -0.06513 -0.06894 1.83930 A3 1.86395 0.01354 0.00086 0.01296 0.01344 1.87739 A4 1.78010 0.05119 0.01146 0.02688 0.03578 1.81588 A5 1.88133 0.01417 -0.00133 0.02479 0.02348 1.90482 A6 1.90350 -0.00229 -0.00335 0.01871 0.01497 1.91847 A7 2.08655 0.03526 0.00101 0.03326 0.03368 2.12022 A8 2.09801 -0.01734 -0.00050 -0.01642 -0.01688 2.08112 A9 2.09852 -0.01814 -0.00050 -0.01736 -0.01780 2.08073 A10 2.08838 0.00591 0.00075 -0.00634 -0.00658 2.08180 A11 2.09562 -0.00151 -0.00013 0.00397 0.00429 2.09991 A12 2.09902 -0.00447 -0.00060 0.00206 0.00190 2.10092 A13 2.09795 0.00907 -0.00046 0.00185 0.00064 2.09860 A14 2.09459 -0.00601 -0.00007 -0.00167 -0.00144 2.09315 A15 2.09060 -0.00312 0.00053 -0.00035 0.00049 2.09109 A16 2.10305 0.03859 -0.00108 0.04511 0.04398 2.14703 A17 2.08988 -0.01996 0.00060 -0.02374 -0.02328 2.06660 A18 2.08992 -0.01891 0.00053 -0.02221 -0.02186 2.06806 A19 2.07011 -0.05896 0.00307 -0.06257 -0.05903 2.01109 A20 1.87020 0.01940 0.00007 0.01663 0.01653 1.88673 A21 1.88863 0.02203 -0.00226 0.03123 0.02900 1.91763 A22 1.87813 0.01221 -0.00093 0.01029 0.00895 1.88708 A23 1.87980 0.02244 -0.00114 0.02625 0.02572 1.90553 A24 1.86799 -0.01496 0.00114 -0.02027 -0.01943 1.84856 A25 2.39499 -0.05536 -0.00377 -0.10001 -0.10474 2.29025 A26 1.87174 0.01288 0.00130 0.01332 0.01463 1.88637 A27 1.93415 -0.00365 -0.00034 -0.00172 -0.00218 1.93197 A28 1.94335 -0.00609 -0.00150 -0.00090 -0.00253 1.94082 A29 1.93547 -0.01063 -0.00049 -0.01116 -0.01155 1.92392 A30 1.93057 -0.00938 0.00012 -0.01174 -0.01150 1.91906 A31 1.84969 0.01613 0.00086 0.01147 0.01240 1.86209 A32 2.22585 0.02928 -0.00028 0.03411 0.03280 2.25865 A33 1.95941 -0.01858 -0.00091 -0.01494 -0.01617 1.94324 A34 2.09710 -0.01187 0.00130 -0.02212 -0.02160 2.07550 A35 2.28574 -0.01554 -0.00781 0.01011 0.00127 2.28701 A36 1.92299 0.00863 0.00362 -0.00462 -0.00123 1.92176 A37 2.07296 0.00541 0.00438 -0.00951 -0.00589 2.06707 A38 1.82256 0.05878 -0.02176 0.11643 0.09314 1.91570 A39 1.83871 0.00368 -0.00083 0.00732 0.00684 1.84556 A40 1.85368 -0.00972 -0.00269 0.00081 -0.00175 1.85193 D1 0.03769 0.01770 -0.00469 0.05606 0.05103 0.08872 D2 -3.11962 0.00120 -0.00288 0.01889 0.01572 -3.10390 D3 2.10043 0.02725 0.00459 0.02523 0.02978 2.13021 D4 -1.05688 0.01076 0.00640 -0.01193 -0.00554 -1.06242 D5 -2.12555 0.00900 -0.00127 0.02027 0.01885 -2.10670 D6 1.00033 -0.00750 0.00054 -0.01690 -0.01647 0.98386 D7 0.00089 -0.00308 -0.00008 -0.00973 -0.00950 -0.00861 D8 2.12910 -0.01203 0.00093 -0.02609 -0.02506 2.10405 D9 -2.14522 -0.00867 0.00117 -0.02577 -0.02427 -2.16949 D10 -2.12421 0.03105 -0.00148 0.06309 0.06220 -2.06201 D11 0.00400 0.02210 -0.00047 0.04672 0.04665 0.05065 D12 2.01286 0.02545 -0.00023 0.04705 0.04744 2.06029 D13 2.15602 0.00508 -0.00247 0.02058 0.01800 2.17402 D14 -1.99895 -0.00387 -0.00146 0.00422 0.00245 -1.99650 D15 0.00991 -0.00051 -0.00122 0.00454 0.00323 0.01314 D16 -0.72084 -0.00506 -0.00418 -0.00116 -0.00635 -0.72720 D17 1.54350 -0.03466 -0.00349 -0.03853 -0.04342 1.50009 D18 -2.75310 0.00455 -0.00095 0.00926 0.00766 -2.74544 D19 -0.04049 -0.01637 0.00499 -0.05091 -0.04621 -0.08670 D20 3.12059 -0.01197 0.00257 -0.03259 -0.03001 3.09057 D21 3.11682 0.00012 0.00318 -0.01374 -0.01091 3.10591 D22 -0.00529 0.00452 0.00076 0.00458 0.00529 0.00000 D23 0.00544 -0.00128 -0.00061 -0.00056 -0.00104 0.00440 D24 -3.12657 0.00629 -0.00189 0.01935 0.01781 -3.10876 D25 3.12752 -0.00566 0.00181 -0.01890 -0.01723 3.11029 D26 -0.00450 0.00191 0.00053 0.00101 0.00162 -0.00287 D27 0.03362 0.01733 -0.00422 0.04854 0.04478 0.07840 D28 -3.13587 0.00541 -0.00072 0.01330 0.01302 -3.12285 D29 -3.11753 0.00976 -0.00294 0.02867 0.02594 -3.09160 D30 -0.00384 -0.00216 0.00055 -0.00657 -0.00582 -0.00966 D31 -0.03650 -0.01385 0.00453 -0.04218 -0.03731 -0.07382 D32 -2.16071 -0.00824 0.00301 -0.02869 -0.02557 -2.18628 D33 2.11400 -0.00818 0.00272 -0.02340 -0.02057 2.09343 D34 3.13299 -0.00192 0.00103 -0.00691 -0.00551 3.12748 D35 1.00878 0.00369 -0.00048 0.00658 0.00623 1.01501 D36 -0.99969 0.00375 -0.00078 0.01187 0.01123 -0.98846 D37 -0.14856 -0.08781 -0.03149 -0.08326 -0.11545 -0.26401 D38 -2.11530 0.00373 0.00218 0.00051 0.00261 -2.11269 D39 2.09118 -0.00314 0.00109 -0.00783 -0.00679 2.08439 D40 -0.00472 0.00424 0.00069 0.00551 0.00597 0.00126 D41 2.12104 -0.00390 -0.00293 0.00004 -0.00284 2.11821 D42 -2.08267 0.00214 -0.00220 0.00845 0.00630 -2.07636 D43 0.01642 -0.00609 -0.00220 -0.00452 -0.00651 0.00991 D44 0.03802 -0.00499 -0.00484 0.00408 -0.00156 0.03646 D45 3.11893 -0.03511 0.00282 -0.07813 -0.07596 3.04297 D46 -3.05945 0.02657 -0.01043 0.08361 0.07304 -2.98640 D47 0.02146 -0.00354 -0.00277 0.00139 -0.00135 0.02011 D48 -0.01020 -0.00039 0.00126 -0.00436 -0.00290 -0.01311 D49 -3.11133 0.02737 -0.00386 0.06698 0.06138 -3.04996 D50 -1.23307 -0.05406 -0.01812 -0.06086 -0.07807 -1.31115 D51 1.97350 -0.02182 -0.02632 0.02698 0.00125 1.97475 D52 -0.02351 0.00615 0.00308 0.00220 0.00508 -0.01843 D53 3.06581 -0.02064 0.00968 -0.06786 -0.05843 3.00739 Item Value Threshold Converged? Maximum Force 0.134004 0.000450 NO RMS Force 0.031284 0.000300 NO Maximum Displacement 0.690843 0.001800 NO RMS Displacement 0.170638 0.001200 NO Predicted change in Energy=-9.706431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426032 -0.437260 -1.607659 2 6 0 -0.015367 -0.294804 -1.628984 3 6 0 0.582666 0.938863 -1.537769 4 6 0 -0.227323 2.103347 -1.526598 5 6 0 -1.600688 1.995205 -1.601346 6 6 0 -2.285713 0.737491 -1.598518 7 1 0 -1.667940 -0.919946 -2.496026 8 1 0 0.613594 -1.193200 -1.671645 9 1 0 1.676116 1.023387 -1.508022 10 1 0 0.240562 3.095631 -1.485262 11 1 0 -2.197454 2.916487 -1.608405 12 1 0 -2.925157 0.696947 -2.483035 13 6 0 1.173137 1.623487 -4.131836 14 6 0 -1.154541 1.530673 -3.704953 15 6 0 -0.697943 0.231553 -3.650622 16 1 0 1.938888 1.945406 -3.398353 17 1 0 -2.171972 1.906257 -3.656343 18 1 0 -1.272109 -0.777140 -3.573116 19 1 0 1.605559 1.723747 -5.146665 20 8 0 -0.067667 2.465720 -4.009384 21 8 0 0.752715 0.195004 -3.890191 22 1 0 -1.680315 -1.073766 -0.757033 23 1 0 -2.959113 0.697840 -0.740271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418000 0.000000 3 C 2.435872 1.374008 0.000000 4 C 2.810367 2.409676 1.418532 0.000000 5 C 2.438735 2.785344 2.426301 1.379642 0.000000 6 C 1.455739 2.494199 2.876081 2.471377 1.432170 7 H 1.039567 1.968137 3.072239 3.486470 3.050094 8 H 2.176147 1.097510 2.136486 3.405203 3.882513 9 H 3.430268 2.147876 1.097114 2.188547 3.419149 10 H 3.908176 3.403117 2.184363 1.097840 2.148166 11 H 3.441324 3.882565 3.412485 2.132910 1.097698 12 H 2.073664 3.190587 3.640999 3.189207 2.053550 13 C 4.168192 3.369963 2.747098 2.996467 3.773017 14 C 2.888791 2.989938 2.839862 2.435759 2.200000 15 C 2.269609 2.197722 2.569902 2.869944 2.850430 16 H 4.495150 3.459526 2.512815 2.867208 3.969926 17 H 3.200876 3.688604 3.607248 2.890730 2.134781 18 H 2.000558 2.364677 3.244610 3.684701 3.417856 19 H 5.136639 4.367611 3.832294 4.075345 4.787796 20 O 4.005089 3.645481 2.977097 2.514166 2.893127 21 O 3.218175 2.437810 2.473081 3.191993 3.744067 22 H 1.092412 2.034486 3.127509 3.577355 3.183989 23 H 2.095508 3.231222 3.638447 3.171189 2.066379 6 7 8 9 10 6 C 0.000000 7 H 1.983497 0.000000 8 H 3.484092 2.441244 0.000000 9 H 3.973161 3.991917 2.463530 0.000000 10 H 3.457704 4.559483 4.309057 2.521018 0.000000 11 H 2.180804 3.973219 4.979510 4.312591 2.447688 12 H 1.092201 2.048195 4.093137 4.714756 4.095243 13 C 4.377936 4.149294 3.781448 2.738157 3.168795 14 C 2.519079 2.780398 3.831466 3.618903 3.053267 15 C 2.643505 1.897350 2.768827 3.294524 3.711135 16 H 4.748233 4.694001 3.819525 2.119557 2.804861 17 H 2.369302 3.096418 4.615738 4.494721 3.456664 18 H 2.687106 1.156373 2.710087 4.024741 4.652491 19 H 5.357615 4.973007 4.644172 3.706104 4.141396 20 O 3.703887 4.039042 4.395093 3.373117 2.619731 21 O 3.844229 3.007720 2.620765 2.685817 3.802581 22 H 2.086925 1.745827 2.472408 4.028357 4.648007 23 H 1.091617 2.714228 4.148220 4.709646 4.067227 11 12 13 14 15 11 H 0.000000 12 H 2.494170 0.000000 13 C 4.404592 4.513649 0.000000 14 C 2.720967 2.307220 2.368317 0.000000 15 C 3.691619 2.557407 2.381173 1.378095 0.000000 16 H 4.610448 5.104448 1.108153 3.136130 3.154966 17 H 2.283695 1.845636 3.390547 1.085630 2.231015 18 H 4.284767 2.468558 3.471946 2.314564 1.163244 19 H 5.329617 5.355057 1.107664 3.119930 3.125845 20 O 3.240969 3.691009 1.504641 1.465703 2.348928 21 O 4.616981 3.969733 1.508546 2.335797 1.470761 22 H 4.112710 2.768418 5.177515 3.968599 3.322916 23 H 2.501234 1.743095 5.425405 3.569234 3.714897 16 17 18 19 20 16 H 0.000000 17 H 4.119134 0.000000 18 H 4.213467 2.831484 0.000000 19 H 1.793554 4.064986 4.124496 0.000000 20 O 2.161099 2.205841 3.486711 2.154906 0.000000 21 O 2.170903 3.396597 2.268373 2.154791 2.417310 22 H 5.402833 4.186677 2.860934 6.155641 5.070147 23 H 5.710712 3.253204 3.612002 6.426898 4.708817 21 22 23 21 O 0.000000 22 H 4.164864 0.000000 23 H 4.894130 2.184993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.780400 0.912582 -0.315828 2 6 0 0.806547 1.379388 0.603100 3 6 0 0.127448 0.516445 1.428963 4 6 0 0.328194 -0.880748 1.288301 5 6 0 1.200390 -1.364933 0.335279 6 6 0 2.009109 -0.514961 -0.486081 7 1 0 1.451850 1.228591 -1.250116 8 1 0 0.625101 2.458304 0.689978 9 1 0 -0.587451 0.902737 2.166092 10 1 0 -0.231999 -1.581085 1.921518 11 1 0 1.319366 -2.452039 0.240481 12 1 0 1.815066 -0.767501 -1.530817 13 6 0 -2.276835 0.090173 0.170290 14 6 0 -0.435396 -0.800563 -1.023283 15 6 0 -0.321490 0.570625 -1.100842 16 1 0 -2.351912 0.137943 1.274864 17 1 0 0.153070 -1.569899 -1.513612 18 1 0 0.396117 1.243448 -1.721716 19 1 0 -3.300401 0.160380 -0.247206 20 8 0 -1.625029 -1.194791 -0.263255 21 8 0 -1.423414 1.211838 -0.367529 22 1 0 2.726513 1.400001 -0.069538 23 1 0 3.062021 -0.745305 -0.313037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9623798 1.2639245 1.1266900 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.0946133745 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983183 0.165321 -0.001553 0.077579 Ang= 21.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104746533684 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0028 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 -0.027368757 -0.051600816 0.072139991 2 6 0.089551260 0.028386429 0.026427021 3 6 0.016896200 -0.028029298 0.024564474 4 6 -0.024346197 0.026209927 0.022773407 5 6 0.050534312 0.064658994 0.021365900 6 6 -0.058585101 0.015161263 0.025275158 7 1 -0.036990759 -0.060111583 -0.009285700 8 1 -0.002691550 0.001044466 -0.000522650 9 1 -0.005252358 0.000853997 0.001137058 10 1 -0.000897578 -0.004920950 -0.000574813 11 1 -0.000216423 -0.002672066 0.001370080 12 1 -0.022593813 -0.000888660 -0.007606053 13 6 -0.023500034 -0.009798071 -0.002896403 14 6 0.035599488 -0.011406841 -0.045163058 15 6 0.037705248 0.031835055 -0.075526264 16 1 -0.012249499 -0.004704721 0.001192237 17 1 0.011401731 0.008264420 -0.016718431 18 1 0.032647728 0.026360970 -0.047222559 19 1 -0.012557834 -0.004050925 0.003083221 20 8 -0.001828855 -0.044633402 -0.000651259 21 8 -0.026448634 0.033446844 -0.018076220 22 1 -0.006337717 -0.013757960 0.012838109 23 1 -0.012470857 0.000352927 0.012076753 ------------------------------------------------------------------- Cartesian Forces: Max 0.089551260 RMS 0.029662235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085928214 RMS 0.022287153 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.95D-02 DEPred=-9.71D-02 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1507D+00 Trust test= 8.19D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00328 0.01234 0.01818 0.01942 Eigenvalues --- 0.02153 0.02156 0.02157 0.02158 0.02158 Eigenvalues --- 0.02259 0.02489 0.02857 0.04671 0.05644 Eigenvalues --- 0.06717 0.06815 0.07548 0.08480 0.09257 Eigenvalues --- 0.10138 0.10467 0.11380 0.11715 0.11780 Eigenvalues --- 0.14812 0.15876 0.15969 0.15975 0.15991 Eigenvalues --- 0.15994 0.17318 0.18413 0.21830 0.21963 Eigenvalues --- 0.23105 0.24325 0.26321 0.28583 0.28953 Eigenvalues --- 0.31652 0.31912 0.31930 0.33006 0.33707 Eigenvalues --- 0.33716 0.33719 0.33723 0.34700 0.35518 Eigenvalues --- 0.37229 0.37230 0.37794 0.41499 0.44307 Eigenvalues --- 0.45204 0.46192 0.46432 0.49155 0.58000 Eigenvalues --- 2.362771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48810448D-01 EMin= 2.65824020D-03 Quartic linear search produced a step of 0.88257. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.10889807 RMS(Int)= 0.01097411 Iteration 2 RMS(Cart)= 0.02226470 RMS(Int)= 0.00205358 Iteration 3 RMS(Cart)= 0.00034887 RMS(Int)= 0.00204451 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00204451 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00204451 Iteration 1 RMS(Cart)= 0.00131447 RMS(Int)= 0.00020443 Iteration 2 RMS(Cart)= 0.00021227 RMS(Int)= 0.00021776 Iteration 3 RMS(Cart)= 0.00003410 RMS(Int)= 0.00022219 Iteration 4 RMS(Cart)= 0.00000547 RMS(Int)= 0.00022296 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00022308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67963 0.06759 0.05313 0.14076 0.19572 2.87535 R2 2.75095 0.07661 0.08776 0.11662 0.20539 2.95634 R3 1.96450 0.06186 0.00815 0.21954 0.22866 2.19316 R4 2.06436 0.01949 0.02813 0.02478 0.05291 2.11727 R5 2.59650 -0.00882 -0.02059 0.00400 -0.01791 2.57858 R6 2.07399 -0.00238 -0.00255 -0.00396 -0.00650 2.06749 R7 4.15309 0.07946 0.00000 0.00000 0.00000 4.15309 R8 2.68064 0.01792 0.01941 0.00039 0.01755 2.69819 R9 2.07325 -0.00514 -0.00469 -0.01201 -0.01669 2.05655 R10 2.60715 -0.01330 -0.01449 -0.01527 -0.03067 2.57647 R11 2.07462 -0.00485 -0.00366 -0.01197 -0.01563 2.05899 R12 2.70641 0.06921 0.07099 0.12857 0.20015 2.90656 R13 2.07435 -0.00213 -0.00234 -0.00332 -0.00566 2.06869 R14 4.15740 0.08593 0.00000 0.00000 0.00000 4.15740 R15 2.06396 0.01942 0.02818 0.02505 0.05323 2.11719 R16 2.06286 0.01718 0.02677 0.01956 0.04633 2.10919 R17 2.18523 0.06297 0.05997 0.26156 0.32283 2.50805 R18 2.09411 -0.00904 -0.01116 -0.01633 -0.02749 2.06662 R19 2.09318 -0.00809 -0.01134 -0.01274 -0.02408 2.06910 R20 2.84336 -0.03638 -0.04133 -0.07321 -0.11434 2.72902 R21 2.85074 -0.03908 -0.04392 -0.09095 -0.13489 2.71584 R22 2.60422 -0.01057 0.02296 -0.06769 -0.04356 2.56066 R23 2.05154 -0.00857 -0.00754 -0.01763 -0.02517 2.02637 R24 2.76978 -0.04220 -0.04649 -0.08376 -0.13014 2.63964 R25 2.19821 0.00588 0.05302 -0.09036 -0.03643 2.16178 R26 2.77934 -0.03929 -0.04369 -0.08403 -0.12791 2.65142 A1 2.10193 -0.02413 -0.01517 -0.09614 -0.10622 1.99571 A2 1.83930 0.00487 -0.06084 -0.00503 -0.05910 1.78021 A3 1.87739 0.00822 0.01186 0.03733 0.04639 1.92378 A4 1.81588 -0.00251 0.03158 0.07334 0.09311 1.90899 A5 1.90482 0.01215 0.02073 0.01624 0.03742 1.94224 A6 1.91847 0.00203 0.01321 -0.02525 -0.01362 1.90485 A7 2.12022 0.01631 0.02972 0.05524 0.08346 2.20368 A8 2.08112 -0.01024 -0.01490 -0.03596 -0.05109 2.03004 A9 2.08073 -0.00646 -0.01571 -0.02048 -0.03617 2.04455 A10 2.08180 0.00523 -0.00581 0.01468 0.00409 2.08590 A11 2.09991 -0.00123 0.00378 0.00011 0.00601 2.10592 A12 2.10092 -0.00426 0.00168 -0.01534 -0.01162 2.08930 A13 2.09860 0.00530 0.00057 -0.00483 -0.00854 2.09006 A14 2.09315 -0.00416 -0.00127 -0.00585 -0.00523 2.08792 A15 2.09109 -0.00127 0.00044 0.01043 0.01276 2.10386 A16 2.14703 0.01715 0.03881 0.02689 0.06447 2.21150 A17 2.06660 -0.00723 -0.02054 -0.00658 -0.02737 2.03923 A18 2.06806 -0.01056 -0.01929 -0.02199 -0.04158 2.02648 A19 2.01109 -0.02197 -0.05210 0.00009 -0.05033 1.96075 A20 1.88673 0.00474 0.01459 0.00038 0.01404 1.90077 A21 1.91763 0.01171 0.02560 0.00770 0.03343 1.95106 A22 1.88708 0.00491 0.00790 -0.00443 0.00224 1.88932 A23 1.90553 0.00907 0.02270 0.00598 0.02976 1.93528 A24 1.84856 -0.00774 -0.01715 -0.01113 -0.02858 1.81997 A25 2.29025 -0.01246 -0.09244 -0.01052 -0.10307 2.18717 A26 1.88637 0.01030 0.01291 0.05535 0.06833 1.95470 A27 1.93197 -0.00424 -0.00192 -0.01990 -0.02204 1.90993 A28 1.94082 -0.00408 -0.00223 -0.03054 -0.03293 1.90789 A29 1.92392 -0.00457 -0.01019 -0.01912 -0.02882 1.89510 A30 1.91906 -0.00464 -0.01015 -0.01280 -0.02255 1.89651 A31 1.86209 0.00685 0.01094 0.02522 0.03681 1.89890 A32 2.25865 0.01665 0.02895 0.05062 0.07757 2.33622 A33 1.94324 -0.00631 -0.01427 -0.02409 -0.03917 1.90407 A34 2.07550 -0.01184 -0.01906 -0.02667 -0.04638 2.02913 A35 2.28701 0.00032 0.00112 -0.06712 -0.06690 2.22011 A36 1.92176 0.00261 -0.00109 0.03877 0.03691 1.95867 A37 2.06707 -0.00448 -0.00520 0.02991 0.02340 2.09047 A38 1.91570 0.04067 0.08220 -0.04800 0.03155 1.94725 A39 1.84556 0.00118 0.00604 -0.00421 0.00251 1.84806 A40 1.85193 -0.00437 -0.00155 -0.03536 -0.03694 1.81499 D1 0.08872 0.01343 0.04504 0.01611 0.05895 0.14767 D2 -3.10390 0.00428 0.01387 -0.01216 0.00005 -3.10385 D3 2.13021 -0.00062 0.02628 0.04970 0.07581 2.20602 D4 -1.06242 -0.00977 -0.00489 0.02142 0.01692 -1.04550 D5 -2.10670 0.00802 0.01664 0.03579 0.05095 -2.05575 D6 0.98386 -0.00113 -0.01453 0.00752 -0.00795 0.97591 D7 -0.00861 0.00283 -0.00839 0.02058 0.01315 0.00453 D8 2.10405 -0.00192 -0.02211 0.01521 -0.00666 2.09738 D9 -2.16949 -0.00228 -0.02142 0.00628 -0.01468 -2.18418 D10 -2.06201 0.01271 0.05490 0.02561 0.08312 -1.97889 D11 0.05065 0.00797 0.04117 0.02025 0.06331 0.11396 D12 2.06029 0.00760 0.04187 0.01132 0.05529 2.11559 D13 2.17402 0.00608 0.01589 0.00917 0.02430 2.19833 D14 -1.99650 0.00134 0.00216 0.00381 0.00449 -1.99201 D15 0.01314 0.00097 0.00285 -0.00512 -0.00353 0.00961 D16 -0.72720 0.01468 -0.00561 0.05149 0.04088 -0.68632 D17 1.50009 -0.01218 -0.03832 -0.02344 -0.06699 1.43309 D18 -2.74544 0.00151 0.00676 0.02272 0.02395 -2.72149 D19 -0.08670 -0.01757 -0.04079 -0.03567 -0.07801 -0.16471 D20 3.09057 -0.00897 -0.02649 -0.01754 -0.04440 3.04618 D21 3.10591 -0.00831 -0.00963 -0.00696 -0.01829 3.08762 D22 0.00000 0.00029 0.00467 0.01117 0.01532 0.01532 D23 0.00440 0.00263 -0.00092 0.00936 0.00855 0.01295 D24 -3.10876 0.00806 0.01572 0.01953 0.03578 -3.07298 D25 3.11029 -0.00592 -0.01520 -0.00846 -0.02437 3.08592 D26 -0.00287 -0.00049 0.00143 0.00172 0.00286 -0.00002 D27 0.07840 0.01549 0.03952 0.02985 0.07040 0.14880 D28 -3.12285 0.00233 0.01149 -0.00451 0.00753 -3.11532 D29 -3.09160 0.01001 0.02289 0.01942 0.04262 -3.04897 D30 -0.00966 -0.00314 -0.00514 -0.01494 -0.02025 -0.02990 D31 -0.07382 -0.01644 -0.03293 -0.04223 -0.07515 -0.14896 D32 -2.18628 -0.01160 -0.02257 -0.03948 -0.06217 -2.24845 D33 2.09343 -0.00981 -0.01816 -0.02710 -0.04509 2.04834 D34 3.12748 -0.00338 -0.00486 -0.00835 -0.01310 3.11437 D35 1.01501 0.00145 0.00550 -0.00560 -0.00012 1.01489 D36 -0.98846 0.00324 0.00991 0.00678 0.01695 -0.97151 D37 -0.26401 0.04682 -0.10189 0.15127 0.04639 -0.21762 D38 -2.11269 0.00364 0.00231 0.03990 0.04211 -2.07058 D39 2.08439 -0.00354 -0.00600 -0.00402 -0.01016 2.07423 D40 0.00126 0.00049 0.00527 0.00697 0.01170 0.01296 D41 2.11821 -0.00235 -0.00250 -0.04096 -0.04327 2.07494 D42 -2.07636 0.00487 0.00556 0.00027 0.00611 -2.07025 D43 0.00991 0.00087 -0.00574 -0.01487 -0.01979 -0.00987 D44 0.03646 0.00042 -0.00138 -0.03633 -0.04071 -0.00425 D45 3.04297 -0.01409 -0.06704 -0.01789 -0.08666 2.95631 D46 -2.98640 0.01685 0.06447 -0.03213 0.03089 -2.95552 D47 0.02011 0.00234 -0.00119 -0.01370 -0.01506 0.00505 D48 -0.01311 -0.00166 -0.00256 0.00430 0.00215 -0.01096 D49 -3.04996 0.01069 0.05417 0.00207 0.05011 -2.99984 D50 -1.31115 0.03333 -0.06891 0.13778 0.07306 -1.23809 D51 1.97475 0.04835 0.00110 0.11836 0.12197 2.09672 D52 -0.01843 -0.00193 0.00448 0.01766 0.02157 0.00314 D53 3.00739 -0.01402 -0.05157 0.02475 -0.02862 2.97876 Item Value Threshold Converged? Maximum Force 0.076909 0.000450 NO RMS Force 0.019603 0.000300 NO Maximum Displacement 0.311511 0.001800 NO RMS Displacement 0.110521 0.001200 NO Predicted change in Energy=-1.039144D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499640 -0.504473 -1.578541 2 6 0 0.000257 -0.256628 -1.642230 3 6 0 0.624428 0.951075 -1.524756 4 6 0 -0.153945 2.148072 -1.524790 5 6 0 -1.511435 2.072372 -1.626657 6 6 0 -2.368307 0.796557 -1.565272 7 1 0 -1.690399 -1.084790 -2.565337 8 1 0 0.637001 -1.145028 -1.690063 9 1 0 1.710507 1.013990 -1.495942 10 1 0 0.346029 3.115724 -1.495929 11 1 0 -2.059115 3.019993 -1.647480 12 1 0 -3.048809 0.787790 -2.455251 13 6 0 1.086607 1.639303 -4.087625 14 6 0 -1.134688 1.414859 -3.692024 15 6 0 -0.571839 0.182520 -3.718245 16 1 0 1.793077 1.939523 -3.308685 17 1 0 -2.146649 1.769355 -3.681223 18 1 0 -1.113343 -0.825070 -3.731967 19 1 0 1.478109 1.830452 -5.092136 20 8 0 -0.146423 2.373684 -3.926852 21 8 0 0.808936 0.234841 -3.961838 22 1 0 -1.746186 -1.166949 -0.709250 23 1 0 -3.060273 0.823756 -0.689944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521570 0.000000 3 C 2.575496 1.364528 0.000000 4 C 2.974858 2.412499 1.427818 0.000000 5 C 2.577321 2.776634 2.414457 1.363410 0.000000 6 C 1.564429 2.593302 2.996996 2.594539 1.538084 7 H 1.160571 2.096735 3.253611 3.727576 3.298609 8 H 2.233379 1.094069 2.102649 3.390784 3.869297 9 H 3.552126 2.135609 1.088281 2.182465 3.393843 10 H 4.064376 3.393188 2.182669 1.089568 2.134443 11 H 3.569261 3.870049 3.390706 2.098802 1.094702 12 H 2.199658 3.323946 3.792777 3.331120 2.168003 13 C 4.192846 3.279431 2.693615 2.892393 3.604683 14 C 2.878165 2.878129 2.829599 2.489249 2.200000 15 C 2.431277 2.197722 2.614024 2.974773 2.971383 16 H 4.450674 3.288519 2.350568 2.648900 3.710346 17 H 3.163889 3.587661 3.605385 2.960490 2.171764 18 H 2.211165 2.435207 3.323600 3.825133 3.603606 19 H 5.163740 4.294392 3.772038 3.935789 4.583170 20 O 3.953422 3.487055 2.896220 2.412646 2.691643 21 O 3.399443 2.505212 2.546842 3.244502 3.770108 22 H 1.120413 2.179266 3.281903 3.766922 3.374899 23 H 2.233691 3.382443 3.780231 3.301139 2.198947 6 7 8 9 10 6 C 0.000000 7 H 2.235879 0.000000 8 H 3.580112 2.487273 0.000000 9 H 4.085194 4.136985 2.418978 0.000000 10 H 3.570850 4.789049 4.275086 2.505811 0.000000 11 H 2.246336 4.222281 4.961678 4.272828 2.411815 12 H 1.120367 2.316022 4.231607 4.860302 4.226642 13 C 4.359922 4.177297 3.701749 2.738080 3.073298 14 C 2.535190 2.797585 3.701317 3.616435 3.147745 15 C 2.870475 2.046081 2.708727 3.292275 3.792737 16 H 4.654351 4.672648 3.670273 2.037024 2.600670 17 H 2.339384 3.098308 4.495226 4.497075 3.577941 18 H 2.983149 1.327205 2.708403 4.044264 4.760198 19 H 5.320021 4.992273 4.597287 3.695027 3.983243 20 O 3.605712 4.024752 4.242442 3.347578 2.588922 21 O 4.019195 3.152509 2.663562 2.738712 3.820272 22 H 2.230507 1.858742 2.577219 4.162224 4.830892 23 H 1.116134 3.006028 4.306528 4.842124 4.183972 11 12 13 14 15 11 H 0.000000 12 H 2.571909 0.000000 13 C 4.213808 4.526741 0.000000 14 C 2.758836 2.363616 2.267384 0.000000 15 C 3.814617 2.845502 2.238103 1.355044 0.000000 16 H 4.332021 5.049623 1.093607 2.999005 2.974496 17 H 2.389114 1.811179 3.261292 1.072310 2.235943 18 H 4.474827 2.824420 3.322560 2.240386 1.143963 19 H 5.078643 5.341656 1.094922 2.993283 2.967414 20 O 3.044937 3.620015 1.444135 1.396838 2.241806 21 O 4.619420 4.178248 1.437163 2.289741 1.403074 22 H 4.302171 2.926833 5.226202 3.992067 3.500601 23 H 2.596661 1.765711 5.422727 3.615212 3.971661 16 17 18 19 20 16 H 0.000000 17 H 3.960957 0.000000 18 H 4.033536 2.793088 0.000000 19 H 1.814331 3.890151 3.951896 0.000000 20 O 2.081415 2.103913 3.347378 2.071736 0.000000 21 O 2.073905 3.342000 2.207126 2.066722 2.342773 22 H 5.378997 4.197008 3.107119 6.212099 5.044629 23 H 5.626522 3.267509 3.970273 6.402315 4.622810 21 22 23 21 O 0.000000 22 H 4.367264 0.000000 23 H 5.101263 2.385394 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.835550 1.037101 -0.246672 2 6 0 0.729211 1.291568 0.766460 3 6 0 0.087320 0.348071 1.514609 4 6 0 0.299288 -1.035790 1.234138 5 6 0 1.150744 -1.400687 0.233759 6 6 0 2.090341 -0.474868 -0.557266 7 1 0 1.419015 1.560188 -1.195252 8 1 0 0.499037 2.339569 0.980232 9 1 0 -0.631442 0.639735 2.277937 10 1 0 -0.260688 -1.789386 1.787020 11 1 0 1.258357 -2.473251 0.042978 12 1 0 1.921504 -0.654422 -1.650187 13 6 0 -2.193240 -0.058038 0.139951 14 6 0 -0.380014 -0.580807 -1.117010 15 6 0 -0.457903 0.767540 -1.007276 16 1 0 -2.194070 -0.141460 1.230372 17 1 0 0.210456 -1.244451 -1.717653 18 1 0 0.150541 1.544861 -1.585394 19 1 0 -3.207009 -0.074702 -0.273388 20 8 0 -1.447616 -1.157986 -0.425457 21 8 0 -1.561099 1.174832 -0.241975 22 1 0 2.778551 1.551277 0.072228 23 1 0 3.157683 -0.757265 -0.393597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9222400 1.2576231 1.1339350 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.2417294227 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998010 -0.060439 0.003598 -0.017633 Ang= -7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432328965198E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0011 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 -0.002192525 0.001170012 0.012323300 2 6 0.003267609 0.000782720 0.027344519 3 6 -0.000761965 -0.018858913 0.023124790 4 6 -0.015759430 0.007082007 0.022625610 5 6 -0.007999918 -0.001772628 0.025502142 6 6 0.012489381 -0.000071353 0.009687094 7 1 -0.015501024 -0.004650429 0.029208147 8 1 -0.005249560 -0.002139882 -0.000662906 9 1 -0.000424402 0.000286108 0.001535321 10 1 0.000200040 -0.000989682 0.000001109 11 1 -0.004323206 -0.005127447 -0.000563717 12 1 -0.000628465 -0.000951958 0.007294510 13 6 0.022951773 0.013343801 -0.015481920 14 6 -0.003393371 0.001056869 -0.038877269 15 6 -0.013030865 -0.024464218 -0.038465409 16 1 0.002547923 0.001834270 0.002243361 17 1 0.000415503 0.003979596 -0.011790828 18 1 0.025037487 0.019735909 -0.015130636 19 1 -0.001519302 -0.000082071 -0.004717646 20 8 0.000685730 0.012801357 -0.012095255 21 8 -0.007029862 -0.009861550 -0.012828265 22 1 0.001571372 0.006973097 -0.007697961 23 1 0.008647079 -0.000075616 -0.002578091 ------------------------------------------------------------------- Cartesian Forces: Max 0.038877269 RMS 0.013081026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078630067 RMS 0.016929044 Search for a local minimum. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.15D-02 DEPred=-1.04D-01 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 8.4853D-01 2.2250D+00 Trust test= 5.92D-01 RLast= 7.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00309 0.01261 0.01776 0.02029 Eigenvalues --- 0.02155 0.02161 0.02164 0.02165 0.02169 Eigenvalues --- 0.02349 0.02380 0.03370 0.04817 0.05835 Eigenvalues --- 0.06702 0.06824 0.07105 0.08443 0.09501 Eigenvalues --- 0.10125 0.11466 0.11537 0.11897 0.12035 Eigenvalues --- 0.14976 0.15655 0.15893 0.15909 0.15967 Eigenvalues --- 0.15983 0.16362 0.20506 0.21863 0.21971 Eigenvalues --- 0.23004 0.23441 0.28241 0.28650 0.31532 Eigenvalues --- 0.31909 0.31922 0.32185 0.33675 0.33712 Eigenvalues --- 0.33718 0.33721 0.34601 0.35019 0.37190 Eigenvalues --- 0.37213 0.37315 0.39322 0.42221 0.43012 Eigenvalues --- 0.44798 0.45465 0.46331 0.48476 0.58733 Eigenvalues --- 2.429861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.60425051D-02 EMin= 2.67399631D-03 Quartic linear search produced a step of -0.08513. Iteration 1 RMS(Cart)= 0.13429537 RMS(Int)= 0.00703705 Iteration 2 RMS(Cart)= 0.01045897 RMS(Int)= 0.00166031 Iteration 3 RMS(Cart)= 0.00009550 RMS(Int)= 0.00165975 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00165975 Iteration 1 RMS(Cart)= 0.00091927 RMS(Int)= 0.00014141 Iteration 2 RMS(Cart)= 0.00014508 RMS(Int)= 0.00015049 Iteration 3 RMS(Cart)= 0.00002282 RMS(Int)= 0.00015344 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00015394 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00015402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87535 -0.02492 -0.01666 0.00086 -0.01550 2.85985 R2 2.95634 -0.02953 -0.01749 -0.02601 -0.04375 2.91260 R3 2.19316 -0.03408 -0.01947 0.00992 -0.00863 2.18453 R4 2.11727 -0.01044 -0.00450 -0.01794 -0.02245 2.09483 R5 2.57858 -0.01407 0.00153 -0.01809 -0.01724 2.56135 R6 2.06749 -0.00129 0.00055 -0.00438 -0.00382 2.06367 R7 4.15309 0.07154 0.00000 0.00000 0.00000 4.15309 R8 2.69819 0.00493 -0.00149 0.00840 0.00665 2.70484 R9 2.05655 -0.00037 0.00142 -0.00527 -0.00385 2.05270 R10 2.57647 -0.00942 0.00261 -0.02465 -0.02164 2.55483 R11 2.05899 -0.00079 0.00133 -0.00675 -0.00541 2.05357 R12 2.90656 -0.02784 -0.01704 -0.01925 -0.03583 2.87073 R13 2.06869 -0.00226 0.00048 -0.00633 -0.00585 2.06284 R14 4.15740 0.07863 0.00000 0.00000 0.00000 4.15740 R15 2.11719 -0.00541 -0.00453 -0.00772 -0.01225 2.10493 R16 2.10919 -0.00738 -0.00394 -0.01410 -0.01804 2.09115 R17 2.50805 0.02428 -0.02748 0.20216 0.17580 2.68385 R18 2.06662 0.00375 0.00234 0.00384 0.00618 2.07280 R19 2.06910 0.00377 0.00205 0.00592 0.00797 2.07707 R20 2.72902 0.01177 0.00973 0.00212 0.01113 2.74015 R21 2.71584 0.01897 0.01148 0.01438 0.02521 2.74105 R22 2.56066 0.03820 0.00371 0.02626 0.03112 2.59178 R23 2.02637 0.00080 0.00214 -0.00539 -0.00324 2.02313 R24 2.63964 0.02045 0.01108 0.01982 0.03116 2.67080 R25 2.16178 0.01021 0.00310 -0.03226 -0.02833 2.13344 R26 2.65142 0.00898 0.01089 -0.00672 0.00450 2.65592 A1 1.99571 0.00911 0.00904 -0.02498 -0.01834 1.97737 A2 1.78021 0.00194 0.00503 -0.02734 -0.02212 1.75808 A3 1.92378 -0.00314 -0.00395 0.02577 0.02026 1.94404 A4 1.90899 -0.02049 -0.00793 -0.05827 -0.07055 1.83844 A5 1.94224 0.00343 -0.00319 0.04061 0.04029 1.98252 A6 1.90485 0.00880 0.00116 0.03989 0.04294 1.94778 A7 2.20368 -0.00198 -0.00710 0.00937 -0.00034 2.20335 A8 2.03004 -0.00548 0.00435 -0.03918 -0.03497 1.99507 A9 2.04455 0.00667 0.00308 0.02139 0.02410 2.06866 A10 2.08590 -0.00724 -0.00035 -0.01306 -0.01610 2.06979 A11 2.10592 0.00408 -0.00051 0.01170 0.01163 2.11755 A12 2.08930 0.00271 0.00099 -0.00269 -0.00124 2.08806 A13 2.09006 -0.00370 0.00073 -0.01566 -0.01636 2.07370 A14 2.08792 0.00086 0.00045 -0.00157 -0.00089 2.08702 A15 2.10386 0.00258 -0.00109 0.01454 0.01351 2.11736 A16 2.21150 0.00184 -0.00549 0.00263 -0.00528 2.20622 A17 2.03923 0.00501 0.00233 0.02576 0.02682 2.06605 A18 2.02648 -0.00797 0.00354 -0.03858 -0.03532 1.99116 A19 1.96075 -0.00179 0.00428 0.00827 0.01031 1.97106 A20 1.90077 -0.00363 -0.00120 -0.02521 -0.02689 1.87388 A21 1.95106 0.00381 -0.00285 0.01385 0.01262 1.96368 A22 1.88932 0.00114 -0.00019 -0.00558 -0.00498 1.88434 A23 1.93528 0.00051 -0.00253 0.00270 0.00048 1.93577 A24 1.81997 -0.00010 0.00243 0.00410 0.00638 1.82635 A25 2.18717 -0.00127 0.00877 -0.12133 -0.11134 2.07583 A26 1.95470 0.00117 -0.00582 0.04357 0.03768 1.99238 A27 1.90993 0.00122 0.00188 -0.00853 -0.00755 1.90238 A28 1.90789 0.00345 0.00280 -0.00541 -0.00351 1.90438 A29 1.89510 0.00098 0.00245 -0.00506 -0.00196 1.89314 A30 1.89651 0.00072 0.00192 -0.00158 0.00093 1.89744 A31 1.89890 -0.00787 -0.00313 -0.02479 -0.02856 1.87034 A32 2.33622 0.00486 -0.00660 0.02604 0.01547 2.35170 A33 1.90407 -0.00228 0.00333 -0.00899 -0.00632 1.89774 A34 2.02913 -0.00542 0.00395 -0.03896 -0.03843 1.99070 A35 2.22011 0.02765 0.00570 0.04723 0.04724 2.26735 A36 1.95867 -0.01227 -0.00314 -0.01377 -0.01769 1.94098 A37 2.09047 -0.01886 -0.00199 -0.05831 -0.06347 2.02700 A38 1.94725 0.07650 -0.00269 0.12641 0.12189 2.06914 A39 1.84806 0.00702 -0.00021 0.01840 0.01892 1.86698 A40 1.81499 0.01539 0.00314 0.02872 0.03270 1.84769 D1 0.14767 0.01578 -0.00502 0.13860 0.13384 0.28151 D2 -3.10385 0.00744 0.00000 0.04568 0.04762 -3.05623 D3 2.20602 -0.00318 -0.00645 0.03970 0.03030 2.23633 D4 -1.04550 -0.01152 -0.00144 -0.05322 -0.05591 -1.10141 D5 -2.05575 0.00658 -0.00434 0.08199 0.07646 -1.97929 D6 0.97591 -0.00176 0.00068 -0.01093 -0.00975 0.96616 D7 0.00453 -0.00026 -0.00112 -0.00288 -0.00274 0.00180 D8 2.09738 -0.00240 0.00057 -0.02156 -0.02047 2.07692 D9 -2.18418 -0.00255 0.00125 -0.02388 -0.02192 -2.20610 D10 -1.97889 0.00530 -0.00708 0.08337 0.07541 -1.90348 D11 0.11396 0.00316 -0.00539 0.06469 0.05768 0.17164 D12 2.11559 0.00301 -0.00471 0.06237 0.05623 2.17181 D13 2.19833 0.00566 -0.00207 0.04608 0.04458 2.24290 D14 -1.99201 0.00352 -0.00038 0.02740 0.02685 -1.96516 D15 0.00961 0.00337 0.00030 0.02508 0.02539 0.03501 D16 -0.68632 0.00185 -0.00348 0.05176 0.04349 -0.64283 D17 1.43309 0.00394 0.00570 -0.01900 -0.01659 1.41650 D18 -2.72149 0.00084 -0.00204 0.01960 0.01382 -2.70767 D19 -0.16471 -0.01621 0.00664 -0.15056 -0.14428 -0.30899 D20 3.04618 -0.00877 0.00378 -0.08274 -0.07931 2.96686 D21 3.08762 -0.00713 0.00156 -0.05358 -0.05147 3.03615 D22 0.01532 0.00032 -0.00130 0.01424 0.01350 0.02882 D23 0.01295 0.00175 -0.00073 0.01248 0.01194 0.02489 D24 -3.07298 0.00686 -0.00305 0.06721 0.06320 -3.00978 D25 3.08592 -0.00556 0.00207 -0.05410 -0.05137 3.03455 D26 -0.00002 -0.00045 -0.00024 0.00063 -0.00011 -0.00012 D27 0.14880 0.01428 -0.00599 0.12860 0.12224 0.27104 D28 -3.11532 0.00242 -0.00064 0.02224 0.01908 -3.09624 D29 -3.04897 0.00907 -0.00363 0.07283 0.06956 -2.97941 D30 -0.02990 -0.00280 0.00172 -0.03353 -0.03360 -0.06350 D31 -0.14896 -0.01447 0.00640 -0.12683 -0.12199 -0.27095 D32 -2.24845 -0.00959 0.00529 -0.09680 -0.09154 -2.33999 D33 2.04834 -0.01038 0.00384 -0.09999 -0.09660 1.95174 D34 3.11437 -0.00347 0.00112 -0.02506 -0.02636 3.08801 D35 1.01489 0.00141 0.00001 0.00497 0.00409 1.01898 D36 -0.97151 0.00062 -0.00144 0.00178 -0.00097 -0.97249 D37 -0.21762 0.03803 -0.00395 -0.08966 -0.09533 -0.31295 D38 -2.07058 0.00044 -0.00358 0.05788 0.05380 -2.01679 D39 2.07423 -0.00237 0.00086 0.01281 0.01332 2.08755 D40 0.01296 0.00065 -0.00100 0.03151 0.02895 0.04190 D41 2.07494 0.00053 0.00368 -0.06266 -0.05851 2.01643 D42 -2.07025 0.00457 -0.00052 -0.01346 -0.01354 -2.08379 D43 -0.00987 0.00171 0.00168 -0.03439 -0.03109 -0.04096 D44 -0.00425 0.00900 0.00347 0.00517 0.00942 0.00516 D45 2.95631 -0.01602 0.00738 -0.16180 -0.15582 2.80050 D46 -2.95552 0.02928 -0.00263 0.16050 0.16091 -2.79461 D47 0.00505 0.00426 0.00128 -0.00647 -0.00432 0.00073 D48 -0.01096 -0.00297 -0.00018 -0.01578 -0.01585 -0.02681 D49 -2.99984 0.01210 -0.00427 0.10150 0.09523 -2.90461 D50 -1.23809 0.01694 -0.00622 -0.12323 -0.12629 -1.36437 D51 2.09672 0.04256 -0.01038 0.04983 0.04067 2.13739 D52 0.00314 -0.00366 -0.00184 0.02555 0.02237 0.02551 D53 2.97876 -0.02124 0.00244 -0.11567 -0.10586 2.87290 Item Value Threshold Converged? Maximum Force 0.069650 0.000450 NO RMS Force 0.013860 0.000300 NO Maximum Displacement 0.476103 0.001800 NO RMS Displacement 0.132690 0.001200 NO Predicted change in Energy=-3.268742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528253 -0.567400 -1.463520 2 6 0 -0.041503 -0.321563 -1.602866 3 6 0 0.593498 0.864490 -1.438005 4 6 0 -0.180369 2.067766 -1.482567 5 6 0 -1.517784 1.976241 -1.657873 6 6 0 -2.365348 0.726420 -1.492593 7 1 0 -1.753185 -1.099619 -2.464764 8 1 0 0.560200 -1.230492 -1.668921 9 1 0 1.677381 0.924077 -1.398389 10 1 0 0.323888 3.030371 -1.476236 11 1 0 -2.095415 2.899366 -1.733948 12 1 0 -3.051793 0.658681 -2.367201 13 6 0 1.146091 1.719211 -4.212814 14 6 0 -1.110853 1.582985 -3.783845 15 6 0 -0.567461 0.332663 -3.633959 16 1 0 1.831102 2.103163 -3.446991 17 1 0 -2.101162 1.961354 -3.933166 18 1 0 -1.067676 -0.679442 -3.635485 19 1 0 1.544729 1.764167 -5.236127 20 8 0 -0.087658 2.479672 -4.166622 21 8 0 0.811846 0.342025 -3.903625 22 1 0 -1.750423 -1.220116 -0.595504 23 1 0 -3.035952 0.816909 -0.617015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513367 0.000000 3 C 2.559841 1.355406 0.000000 4 C 2.959942 2.396382 1.431338 0.000000 5 C 2.551076 2.731727 2.396215 1.351957 0.000000 6 C 1.541280 2.551605 2.962569 2.563873 1.519123 7 H 1.156002 2.068356 3.227829 3.670257 3.188636 8 H 2.200799 1.092045 2.107933 3.385510 3.821162 9 H 3.536217 2.132601 1.086242 2.183196 3.373938 10 H 4.046547 3.374167 2.182932 1.086703 2.129774 11 H 3.523248 3.822319 3.385049 2.102891 1.091607 12 H 2.154319 3.256829 3.767480 3.318610 2.142963 13 C 4.465347 3.519512 2.955583 3.055361 3.700002 14 C 3.190970 3.086662 2.987309 2.529169 2.200000 15 C 2.538511 2.197722 2.540252 2.790862 2.740325 16 H 4.727719 3.575855 2.664958 2.811802 3.798960 17 H 3.580778 3.858005 3.832771 3.115479 2.348938 18 H 2.223087 2.304919 3.157870 3.601322 3.341586 19 H 5.395553 4.479620 4.017461 4.142143 4.714644 20 O 4.320500 3.797617 3.243168 2.717060 2.931301 21 O 3.501033 2.542056 2.529808 3.134357 3.625085 22 H 1.108535 2.177748 3.247977 3.749949 3.376306 23 H 2.214958 3.351827 3.721450 3.235456 2.175378 6 7 8 9 10 6 C 0.000000 7 H 2.157378 0.000000 8 H 3.524121 2.449947 0.000000 9 H 4.048654 4.123261 2.442017 0.000000 10 H 3.541249 4.727392 4.271759 2.504891 0.000000 11 H 2.202910 4.079595 4.910423 4.271809 2.436514 12 H 1.113883 2.188041 4.135585 4.834678 4.220657 13 C 4.551422 4.405370 3.938960 2.972455 3.143886 14 C 2.749054 3.057602 3.896277 3.728110 3.078712 15 C 2.823631 2.196449 2.752535 3.222865 3.567619 16 H 4.829626 4.906087 3.986224 2.368680 2.648639 17 H 2.747955 3.412748 4.732604 4.666736 3.613886 18 H 2.872698 1.420232 2.611707 3.887314 4.512374 19 H 5.511776 5.172810 4.760488 3.930850 4.150965 20 O 3.925838 4.299026 4.519242 3.632953 2.776836 21 O 4.006920 3.275369 2.744092 2.713695 3.654795 22 H 2.229777 1.873142 2.547805 4.122138 4.810935 23 H 1.106586 2.955122 4.269738 4.778863 4.114146 11 12 13 14 15 11 H 0.000000 12 H 2.517208 0.000000 13 C 4.247929 4.706723 0.000000 14 C 2.627603 2.574580 2.301384 0.000000 15 C 3.540148 2.807644 2.279002 1.371512 0.000000 16 H 4.357292 5.205299 1.096878 3.006519 2.987094 17 H 2.390912 2.247866 3.268255 1.070594 2.257077 18 H 4.180904 2.708475 3.314757 2.267698 1.128970 19 H 5.177314 5.529996 1.099138 3.032172 3.012888 20 O 3.182001 3.916634 1.450024 1.413327 2.263535 21 O 4.438430 4.169961 1.450503 2.291528 1.405452 22 H 4.287798 2.891774 5.487656 4.293244 3.611472 23 H 2.543380 1.757396 5.588685 3.784401 3.928090 16 17 18 19 20 16 H 0.000000 17 H 3.964742 0.000000 18 H 4.022603 2.851405 0.000000 19 H 1.843349 3.876740 3.918921 0.000000 20 O 2.083571 2.092213 3.350007 2.078575 0.000000 21 O 2.085426 3.332974 2.155898 2.082107 2.334054 22 H 5.657074 4.624366 3.162271 6.426458 5.404267 23 H 5.775070 3.630488 3.901838 6.573898 4.904786 21 22 23 21 O 0.000000 22 H 4.466450 0.000000 23 H 5.082605 2.408842 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.060158 0.750723 -0.520930 2 6 0 0.997790 1.387946 0.348323 3 6 0 0.326226 0.788850 1.361838 4 6 0 0.324597 -0.640781 1.431709 5 6 0 1.015694 -1.339331 0.503161 6 6 0 2.075061 -0.788133 -0.435804 7 1 0 1.651218 0.994693 -1.574300 8 1 0 0.916354 2.471277 0.237307 9 1 0 -0.303301 1.360399 2.037818 10 1 0 -0.306704 -1.141465 2.160885 11 1 0 0.974507 -2.429623 0.537386 12 1 0 1.865924 -1.179649 -1.457426 13 6 0 -2.319989 0.226919 0.171356 14 6 0 -0.632540 -0.920669 -0.892563 15 6 0 -0.402127 0.422834 -1.044075 16 1 0 -2.300690 0.351660 1.260947 17 1 0 -0.292310 -1.804623 -1.391605 18 1 0 0.247749 0.966676 -1.790045 19 1 0 -3.315171 0.352134 -0.278131 20 8 0 -1.829003 -1.096338 -0.161051 21 8 0 -1.412806 1.184220 -0.432425 22 1 0 3.052805 1.214055 -0.351150 23 1 0 3.074868 -1.188736 -0.181961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9844470 1.1645640 1.0504670 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3006274608 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988903 0.135252 -0.020843 0.057826 Ang= 17.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200587041199E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0005 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 0.002235852 -0.000424666 -0.007923435 2 6 0.004051010 -0.011805519 0.032512319 3 6 0.003634253 -0.001749993 0.014035512 4 6 0.003961618 0.006376115 0.018988540 5 6 -0.019187173 0.008934182 0.021279855 6 6 0.004415811 0.002631727 -0.001052159 7 1 -0.010642036 -0.009274387 0.022598996 8 1 -0.001509842 -0.001666903 -0.001952730 9 1 0.000372230 0.000498292 0.000481492 10 1 0.000820338 0.000141513 0.000405024 11 1 -0.003145778 -0.000131149 -0.000765040 12 1 -0.003400186 0.001024631 0.003418161 13 6 0.006944149 0.002947924 -0.005855865 14 6 0.008776513 -0.012791766 -0.024706544 15 6 -0.011953972 -0.012427523 -0.046408123 16 1 -0.000344552 0.000084770 0.001101289 17 1 0.002476039 0.002270468 -0.000905674 18 1 0.015667164 0.018109557 -0.009782444 19 1 -0.001636753 -0.000638973 -0.000540698 20 8 -0.004969176 0.004522366 -0.000815341 21 8 -0.001568536 -0.001221289 -0.010896752 22 1 0.000185368 0.004268685 -0.004807245 23 1 0.004817658 0.000321939 0.001590866 ------------------------------------------------------------------- Cartesian Forces: Max 0.046408123 RMS 0.010706493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049021110 RMS 0.010363713 Search for a local minimum. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.32D-02 DEPred=-3.27D-02 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 5.84D-01 DXNew= 1.4270D+00 1.7528D+00 Trust test= 7.09D-01 RLast= 5.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00298 0.01307 0.01862 0.02020 Eigenvalues --- 0.02163 0.02179 0.02190 0.02194 0.02207 Eigenvalues --- 0.02397 0.02483 0.04299 0.05119 0.05961 Eigenvalues --- 0.06738 0.07098 0.07536 0.08548 0.09661 Eigenvalues --- 0.10171 0.11272 0.11418 0.11649 0.12248 Eigenvalues --- 0.15023 0.15292 0.15662 0.15710 0.15874 Eigenvalues --- 0.15927 0.16982 0.20769 0.21552 0.21910 Eigenvalues --- 0.23330 0.24738 0.28085 0.28621 0.31515 Eigenvalues --- 0.31802 0.31915 0.31961 0.33687 0.33712 Eigenvalues --- 0.33718 0.33721 0.34645 0.34768 0.37150 Eigenvalues --- 0.37211 0.37262 0.39943 0.41263 0.43555 Eigenvalues --- 0.44969 0.45417 0.46163 0.49807 0.62063 Eigenvalues --- 2.127921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.88654401D-02 EMin= 2.71165478D-03 Quartic linear search produced a step of 0.02425. Iteration 1 RMS(Cart)= 0.16508871 RMS(Int)= 0.00978024 Iteration 2 RMS(Cart)= 0.02436920 RMS(Int)= 0.00145932 Iteration 3 RMS(Cart)= 0.00036339 RMS(Int)= 0.00144682 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00144682 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00144682 Iteration 1 RMS(Cart)= 0.00066419 RMS(Int)= 0.00012561 Iteration 2 RMS(Cart)= 0.00011673 RMS(Int)= 0.00013420 Iteration 3 RMS(Cart)= 0.00002022 RMS(Int)= 0.00013727 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00013784 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00013794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85985 -0.00559 -0.00038 -0.02906 -0.02882 2.83103 R2 2.91260 0.00402 -0.00106 -0.04631 -0.04772 2.86488 R3 2.18453 -0.00525 -0.00021 -0.00990 -0.01046 2.17406 R4 2.09483 -0.00631 -0.00054 -0.03795 -0.03849 2.05634 R5 2.56135 0.00796 -0.00042 0.01559 0.01447 2.57581 R6 2.06367 0.00067 -0.00009 0.00192 0.00183 2.06549 R7 4.15309 0.04828 0.00000 0.00000 0.00000 4.15309 R8 2.70484 0.00713 0.00016 -0.00561 -0.00580 2.69904 R9 2.05270 0.00042 -0.00009 0.00124 0.00114 2.05384 R10 2.55483 0.00910 -0.00052 0.02498 0.02485 2.57967 R11 2.05357 0.00051 -0.00013 0.00103 0.00090 2.05447 R12 2.87073 -0.00375 -0.00087 -0.02847 -0.02959 2.84113 R13 2.06284 0.00161 -0.00014 0.00309 0.00295 2.06578 R14 4.15740 0.04565 0.00000 0.00000 0.00000 4.15740 R15 2.10493 -0.00065 -0.00030 -0.01844 -0.01874 2.08620 R16 2.09115 -0.00163 -0.00044 -0.02280 -0.02324 2.06790 R17 2.68385 0.01469 0.00426 0.11169 0.11619 2.80004 R18 2.07280 0.00058 0.00015 0.01128 0.01143 2.08423 R19 2.07707 -0.00012 0.00019 0.00963 0.00982 2.08689 R20 2.74015 0.00349 0.00027 0.04696 0.04704 2.78719 R21 2.74105 0.00508 0.00061 0.04840 0.04880 2.78986 R22 2.59178 -0.00163 0.00075 0.00379 0.00538 2.59716 R23 2.02313 -0.00136 -0.00008 0.00141 0.00133 2.02446 R24 2.67080 0.00106 0.00076 0.04850 0.04933 2.72013 R25 2.13344 -0.02067 -0.00069 -0.11195 -0.11157 2.02188 R26 2.65592 0.00319 0.00011 0.03002 0.03024 2.68616 A1 1.97737 -0.00348 -0.00044 -0.02584 -0.02695 1.95042 A2 1.75808 0.01545 -0.00054 -0.01096 -0.00927 1.74881 A3 1.94404 -0.00087 0.00049 -0.00274 -0.00438 1.93966 A4 1.83844 -0.00636 -0.00171 0.11592 0.11009 1.94854 A5 1.98252 0.00168 0.00098 -0.00245 0.00101 1.98353 A6 1.94778 -0.00551 0.00104 -0.07146 -0.06984 1.87795 A7 2.20335 -0.00228 -0.00001 -0.00723 -0.01150 2.19184 A8 1.99507 -0.00146 -0.00085 -0.02787 -0.03033 1.96475 A9 2.06866 0.00283 0.00058 0.01348 0.01215 2.08080 A10 2.06979 0.00262 -0.00039 -0.00274 -0.00540 2.06439 A11 2.11755 -0.00061 0.00028 0.00765 0.00911 2.12666 A12 2.08806 -0.00221 -0.00003 -0.00659 -0.00563 2.08243 A13 2.07370 -0.00147 -0.00040 -0.01970 -0.02171 2.05199 A14 2.08702 -0.00016 -0.00002 -0.00136 -0.00107 2.08595 A15 2.11736 0.00141 0.00033 0.01554 0.01562 2.13298 A16 2.20622 -0.00885 -0.00013 -0.03650 -0.03963 2.16659 A17 2.06605 0.00609 0.00065 0.03194 0.03007 2.09611 A18 1.99116 0.00135 -0.00086 -0.01610 -0.01768 1.97348 A19 1.97106 0.01011 0.00025 0.03778 0.03540 2.00646 A20 1.87388 -0.00381 -0.00065 -0.00146 -0.00316 1.87072 A21 1.96368 -0.00117 0.00031 -0.01709 -0.01477 1.94891 A22 1.88434 0.00076 -0.00012 0.01492 0.01490 1.89924 A23 1.93577 -0.00757 0.00001 -0.04256 -0.04132 1.89444 A24 1.82635 0.00118 0.00015 0.00934 0.00934 1.83570 A25 2.07583 0.02607 -0.00270 -0.00954 -0.01565 2.06018 A26 1.99238 0.00138 0.00091 0.03103 0.03193 2.02431 A27 1.90238 -0.00045 -0.00018 -0.00172 -0.00224 1.90014 A28 1.90438 -0.00002 -0.00009 -0.01013 -0.01034 1.89404 A29 1.89314 0.00039 -0.00005 -0.00723 -0.00712 1.88603 A30 1.89744 0.00029 0.00002 0.00037 0.00035 1.89778 A31 1.87034 -0.00180 -0.00069 -0.01507 -0.01602 1.85432 A32 2.35170 0.00141 0.00038 0.00957 0.00815 2.35985 A33 1.89774 0.00348 -0.00015 -0.00394 -0.00441 1.89333 A34 1.99070 -0.00527 -0.00093 -0.02789 -0.02970 1.96100 A35 2.26735 0.00174 0.00115 -0.05270 -0.05235 2.21500 A36 1.94098 -0.00186 -0.00043 0.01276 0.01114 1.95213 A37 2.02700 -0.00058 -0.00154 0.01070 0.00614 2.03313 A38 2.06914 0.00687 0.00296 -0.07736 -0.07825 1.99089 A39 1.86698 -0.00080 0.00046 0.00395 0.00460 1.87158 A40 1.84769 0.00104 0.00079 0.00120 0.00230 1.84999 D1 0.28151 0.00579 0.00324 0.12680 0.13080 0.41231 D2 -3.05623 0.00068 0.00115 -0.00218 0.00141 -3.05482 D3 2.23633 0.00549 0.00073 0.24470 0.24203 2.47836 D4 -1.10141 0.00039 -0.00136 0.11573 0.11264 -0.98877 D5 -1.97929 0.00722 0.00185 0.15491 0.15558 -1.82371 D6 0.96616 0.00211 -0.00024 0.02594 0.02619 0.99234 D7 0.00180 0.00142 -0.00007 -0.02016 -0.01936 -0.01757 D8 2.07692 0.00583 -0.00050 0.01964 0.01894 2.09585 D9 -2.20610 0.00436 -0.00053 0.02091 0.02050 -2.18560 D10 -1.90348 -0.01169 0.00183 -0.05980 -0.05683 -1.96031 D11 0.17164 -0.00727 0.00140 -0.02001 -0.01853 0.15311 D12 2.17181 -0.00875 0.00136 -0.01873 -0.01697 2.15484 D13 2.24290 -0.00143 0.00108 -0.04943 -0.04806 2.19484 D14 -1.96516 0.00299 0.00065 -0.00964 -0.00976 -1.97492 D15 0.03501 0.00151 0.00062 -0.00837 -0.00820 0.02681 D16 -0.64283 0.00565 0.00105 -0.04321 -0.04456 -0.68739 D17 1.41650 0.00589 -0.00040 -0.03431 -0.03646 1.38005 D18 -2.70767 0.00049 0.00034 -0.00337 -0.00768 -2.71534 D19 -0.30899 -0.00685 -0.00350 -0.10685 -0.11112 -0.42011 D20 2.96686 -0.00491 -0.00192 -0.09193 -0.09504 2.87182 D21 3.03615 -0.00110 -0.00125 0.03124 0.03053 3.06668 D22 0.02882 0.00085 0.00033 0.04616 0.04661 0.07543 D23 0.02489 -0.00088 0.00029 -0.03088 -0.03129 -0.00640 D24 -3.00978 0.00130 0.00153 0.02585 0.02567 -2.98410 D25 3.03455 -0.00268 -0.00125 -0.04443 -0.04579 2.98876 D26 -0.00012 -0.00049 0.00000 0.01230 0.01118 0.01105 D27 0.27104 0.00678 0.00296 0.13189 0.13385 0.40489 D28 -3.09624 -0.00080 0.00046 0.01420 0.01210 -3.08414 D29 -2.97941 0.00445 0.00169 0.07301 0.07410 -2.90531 D30 -0.06350 -0.00313 -0.00081 -0.04468 -0.04766 -0.11116 D31 -0.27095 -0.00771 -0.00296 -0.10470 -0.10864 -0.37959 D32 -2.33999 -0.00955 -0.00222 -0.13534 -0.13738 -2.47736 D33 1.95174 -0.00741 -0.00234 -0.13249 -0.13485 1.81689 D34 3.08801 -0.00102 -0.00064 0.00311 -0.00008 3.08794 D35 1.01898 -0.00285 0.00010 -0.02753 -0.02881 0.99016 D36 -0.97249 -0.00071 -0.00002 -0.02468 -0.02628 -0.99877 D37 -0.31295 0.04902 -0.00231 -0.02733 -0.02798 -0.34093 D38 -2.01679 0.00040 0.00130 0.03118 0.03252 -1.98427 D39 2.08755 -0.00128 0.00032 -0.00145 -0.00101 2.08653 D40 0.04190 -0.00086 0.00070 0.00992 0.01053 0.05243 D41 2.01643 -0.00008 -0.00142 -0.05035 -0.05147 1.96495 D42 -2.08379 0.00183 -0.00033 -0.01811 -0.01824 -2.10203 D43 -0.04096 0.00147 -0.00075 -0.03454 -0.03487 -0.07583 D44 0.00516 0.00149 0.00023 -0.03767 -0.03900 -0.03384 D45 2.80050 -0.00126 -0.00378 -0.13535 -0.13876 2.66173 D46 -2.79461 0.00392 0.00390 0.05430 0.05640 -2.73821 D47 0.00073 0.00117 -0.00010 -0.04337 -0.04336 -0.04263 D48 -0.02681 -0.00021 -0.00038 0.01927 0.01869 -0.00812 D49 -2.90461 0.00062 0.00231 0.08316 0.08333 -2.82128 D50 -1.36437 0.03423 -0.00306 0.14578 0.14662 -1.21776 D51 2.13739 0.03726 0.00099 0.24784 0.25025 2.38764 D52 0.02551 -0.00163 0.00054 0.04874 0.04946 0.07498 D53 2.87290 -0.00340 -0.00257 -0.04823 -0.05195 2.82095 Item Value Threshold Converged? Maximum Force 0.052858 0.000450 NO RMS Force 0.008373 0.000300 NO Maximum Displacement 0.733383 0.001800 NO RMS Displacement 0.183531 0.001200 NO Predicted change in Energy=-2.059108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553029 -0.503752 -1.526437 2 6 0 -0.067147 -0.316099 -1.562359 3 6 0 0.598329 0.816287 -1.197968 4 6 0 -0.104378 2.058854 -1.244731 5 6 0 -1.404109 2.034382 -1.661400 6 6 0 -2.288338 0.820187 -1.596028 7 1 0 -1.703319 -1.123435 -2.484025 8 1 0 0.474711 -1.264581 -1.600396 9 1 0 1.668850 0.817112 -1.010300 10 1 0 0.441208 2.988420 -1.102602 11 1 0 -1.964435 2.967353 -1.764412 12 1 0 -2.923705 0.793356 -2.498433 13 6 0 1.040183 1.795762 -4.376050 14 6 0 -1.188336 1.400839 -3.757126 15 6 0 -0.492465 0.220459 -3.650706 16 1 0 1.732798 2.227331 -3.634109 17 1 0 -2.214969 1.667243 -3.907906 18 1 0 -0.898215 -0.769217 -3.676424 19 1 0 1.339931 1.897138 -5.434081 20 8 0 -0.284467 2.423764 -4.213868 21 8 0 0.858257 0.363023 -4.069934 22 1 0 -1.849872 -1.124102 -0.683136 23 1 0 -2.983582 0.940606 -0.759607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498115 0.000000 3 C 2.545336 1.363062 0.000000 4 C 2.957177 2.396388 1.428270 0.000000 5 C 2.546079 2.705926 2.389201 1.365105 0.000000 6 C 1.516027 2.495189 2.913985 2.535229 1.503464 7 H 1.150464 2.044093 3.273232 3.770865 3.276896 8 H 2.167039 1.093012 2.123027 3.392206 3.796951 9 H 3.520168 2.145372 1.086847 2.177434 3.368791 10 H 4.043746 3.374855 2.179895 1.087179 2.151195 11 H 3.503492 3.797576 3.393479 2.134303 1.093166 12 H 2.122739 3.204224 3.754525 3.334945 2.133059 13 C 4.486959 3.688224 3.354819 3.344308 3.660713 14 C 2.955747 3.003655 3.175400 2.814263 2.200000 15 C 2.482296 2.197722 2.749685 3.052707 2.842313 16 H 4.764216 3.741790 3.035268 3.018730 3.710659 17 H 3.289799 3.748117 3.997816 3.420593 2.416417 18 H 2.263117 2.316304 3.300941 3.813305 3.489473 19 H 5.422469 4.676379 4.434284 4.434280 4.667088 20 O 4.171556 3.818976 3.529726 2.996892 2.814304 21 O 3.610398 2.757810 2.919110 3.432824 3.703076 22 H 1.088166 2.145695 3.166045 3.673328 3.336424 23 H 2.172713 3.275563 3.610775 3.126602 2.122337 6 7 8 9 10 6 C 0.000000 7 H 2.215503 0.000000 8 H 3.461317 2.354684 0.000000 9 H 4.000303 4.160422 2.471362 0.000000 10 H 3.520671 4.838871 4.282165 2.496037 0.000000 11 H 2.177978 4.161799 4.887289 4.288703 2.495106 12 H 1.103968 2.272365 4.073182 4.827698 4.253150 13 C 4.445145 4.430380 4.170097 3.561074 3.535062 14 C 2.493492 2.873666 3.810731 4.006158 3.496045 15 C 2.794017 2.152524 2.710082 3.463960 3.876363 16 H 4.722644 4.935304 4.232283 2.979460 2.942106 17 H 2.463263 3.174446 4.599410 4.919644 4.082955 18 H 2.964236 1.481715 2.537756 4.026721 4.747468 19 H 5.390252 5.204620 5.044028 4.565576 4.556349 20 O 3.666066 4.193819 4.583718 4.081620 3.244290 21 O 4.028681 3.359514 2.982418 3.197596 3.983930 22 H 2.192233 1.806842 2.502955 4.031966 4.726291 23 H 1.094288 2.978751 4.186833 4.660818 4.005044 11 12 13 14 15 11 H 0.000000 12 H 2.487016 0.000000 13 C 4.149820 4.499185 0.000000 14 C 2.650887 2.228194 2.346344 0.000000 15 C 3.642832 2.750794 2.314457 1.374358 0.000000 16 H 4.208673 5.002906 1.102925 3.038297 2.996600 17 H 2.519448 1.803496 3.291153 1.071299 2.264146 18 H 4.330655 2.816365 3.290285 2.190851 1.069931 19 H 5.052788 5.292916 1.104336 3.074187 3.057672 20 O 3.019539 3.544929 1.474919 1.439433 2.283631 21 O 4.479459 4.118014 1.476328 2.315914 1.421453 22 H 4.233472 2.850450 5.524095 4.032662 3.529428 23 H 2.481128 1.746077 5.477283 3.524180 3.883649 16 17 18 19 20 16 H 0.000000 17 H 3.996690 0.000000 18 H 3.987897 2.779166 0.000000 19 H 1.871703 3.875485 3.899757 0.000000 20 O 2.108095 2.095895 3.295552 2.098792 0.000000 21 O 2.104854 3.342449 2.126502 2.108653 2.360761 22 H 5.725021 4.280659 3.160912 6.471028 5.244416 23 H 5.671214 3.321228 3.972414 6.438822 4.627839 21 22 23 21 O 0.000000 22 H 4.584310 0.000000 23 H 5.104076 2.356728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.943457 0.650409 -0.756900 2 6 0 1.091049 1.357840 0.251709 3 6 0 0.686325 0.844506 1.447795 4 6 0 0.623565 -0.575448 1.588320 5 6 0 0.967844 -1.333261 0.506329 6 6 0 1.853895 -0.855878 -0.610551 7 1 0 1.449376 1.012220 -1.730832 8 1 0 1.077265 2.440697 0.103704 9 1 0 0.284601 1.475528 2.236252 10 1 0 0.166327 -1.006185 2.475652 11 1 0 0.883345 -2.422261 0.550511 12 1 0 1.468897 -1.254040 -1.565532 13 6 0 -2.384257 0.123963 0.304488 14 6 0 -0.619251 -0.812651 -0.925486 15 6 0 -0.524718 0.556205 -1.003944 16 1 0 -2.283034 0.217325 1.398783 17 1 0 -0.293972 -1.633252 -1.532519 18 1 0 -0.027805 1.123532 -1.762871 19 1 0 -3.415073 0.155219 -0.090479 20 8 0 -1.768308 -1.145512 -0.124962 21 8 0 -1.599537 1.200039 -0.332550 22 1 0 2.963079 1.030303 -0.744398 23 1 0 2.842299 -1.309401 -0.488738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8629132 1.1202211 1.0519198 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0676103535 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998875 0.001262 -0.047323 0.002640 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169264888557E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0005 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 0.006900234 -0.011757818 -0.007559162 2 6 0.017581423 -0.009477023 0.030171606 3 6 0.000536292 -0.002358780 -0.000154207 4 6 -0.004670867 0.002365616 -0.002699764 5 6 -0.003972263 0.013698961 0.020034284 6 6 -0.012171194 -0.000526347 0.005789696 7 1 -0.018185669 -0.002357938 0.017692899 8 1 0.002639235 0.000265065 -0.004031960 9 1 -0.000155738 -0.000219725 -0.000552563 10 1 -0.001153160 -0.000640721 0.000492772 11 1 0.001957779 0.000686496 -0.003480792 12 1 -0.012476210 0.000811068 0.000319075 13 6 -0.013016233 -0.004814023 0.003818692 14 6 0.036656484 0.014401392 -0.030063888 15 6 0.013100193 0.014193252 -0.040344473 16 1 -0.004168755 -0.001998621 -0.001726998 17 1 0.001922798 0.002508707 0.000137178 18 1 0.008492102 -0.008629274 -0.007525395 19 1 -0.002333090 -0.001841169 0.004637728 20 8 0.002021290 -0.015255034 0.001061253 21 8 -0.013142368 0.013430332 -0.000795930 22 1 -0.002854690 -0.002111766 0.006656135 23 1 -0.003507594 -0.000372649 0.008123813 ------------------------------------------------------------------- Cartesian Forces: Max 0.040344473 RMS 0.011347706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064243027 RMS 0.012689117 Search for a local minimum. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.13D-03 DEPred=-2.06D-02 R= 1.52D-01 Trust test= 1.52D-01 RLast= 6.61D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00329 0.01452 0.01539 0.02170 Eigenvalues --- 0.02198 0.02227 0.02255 0.02268 0.02327 Eigenvalues --- 0.02566 0.04136 0.05138 0.05210 0.06662 Eigenvalues --- 0.06803 0.07173 0.07514 0.08050 0.09830 Eigenvalues --- 0.10434 0.11059 0.11106 0.11475 0.12353 Eigenvalues --- 0.14760 0.15187 0.15237 0.15766 0.15862 Eigenvalues --- 0.15950 0.17407 0.20962 0.21751 0.22170 Eigenvalues --- 0.23497 0.26301 0.28608 0.29306 0.31500 Eigenvalues --- 0.31911 0.31928 0.33133 0.33679 0.33711 Eigenvalues --- 0.33714 0.33719 0.34663 0.36953 0.37162 Eigenvalues --- 0.37214 0.39091 0.39812 0.41191 0.42834 Eigenvalues --- 0.44715 0.45762 0.47140 0.48739 0.60169 Eigenvalues --- 1.847061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.73654530D-02 EMin= 2.70155200D-03 Quartic linear search produced a step of -0.44248. Iteration 1 RMS(Cart)= 0.22153473 RMS(Int)= 0.02043250 Iteration 2 RMS(Cart)= 0.07832044 RMS(Int)= 0.00576469 Iteration 3 RMS(Cart)= 0.00891648 RMS(Int)= 0.00529308 Iteration 4 RMS(Cart)= 0.00063211 RMS(Int)= 0.00529270 Iteration 5 RMS(Cart)= 0.00005430 RMS(Int)= 0.00529270 Iteration 6 RMS(Cart)= 0.00000447 RMS(Int)= 0.00529270 Iteration 7 RMS(Cart)= 0.00000037 RMS(Int)= 0.00529270 Iteration 1 RMS(Cart)= 0.00336837 RMS(Int)= 0.00046784 Iteration 2 RMS(Cart)= 0.00048414 RMS(Int)= 0.00049584 Iteration 3 RMS(Cart)= 0.00007169 RMS(Int)= 0.00050438 Iteration 4 RMS(Cart)= 0.00001058 RMS(Int)= 0.00050573 Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00050593 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00050596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83103 0.00931 0.01275 -0.01382 -0.00057 2.83046 R2 2.86488 0.01208 0.02112 -0.00156 0.01621 2.88109 R3 2.17406 -0.00556 0.00463 -0.04409 -0.04133 2.13273 R4 2.05634 0.00714 0.01703 -0.02893 -0.01189 2.04444 R5 2.57581 -0.00183 -0.00640 0.01072 0.00192 2.57773 R6 2.06549 0.00122 -0.00081 0.00391 0.00310 2.06860 R7 4.15309 0.01807 0.00000 0.00000 0.00000 4.15309 R8 2.69904 0.00962 0.00257 0.02228 0.02355 2.72259 R9 2.05384 -0.00025 -0.00051 0.00060 0.00010 2.05394 R10 2.57967 0.00256 -0.01099 0.03617 0.02636 2.60603 R11 2.05447 -0.00106 -0.00040 0.00013 -0.00027 2.05420 R12 2.84113 0.00228 0.01309 -0.01057 0.00489 2.84602 R13 2.06578 -0.00009 -0.00130 0.00527 0.00397 2.06975 R14 4.15740 0.03285 0.00000 0.00000 0.00000 4.15740 R15 2.08620 0.00690 0.00829 0.00023 0.00852 2.09472 R16 2.06790 0.00840 0.01028 -0.00426 0.00603 2.07393 R17 2.80004 0.03825 -0.05141 0.27705 0.22356 3.02359 R18 2.08423 -0.00456 -0.00506 0.00254 -0.00251 2.08171 R19 2.08689 -0.00525 -0.00435 -0.00190 -0.00625 2.08064 R20 2.78719 -0.01984 -0.02082 0.01783 -0.00243 2.78477 R21 2.78986 -0.01529 -0.02159 0.02648 0.00523 2.79508 R22 2.59716 0.00507 -0.00238 0.03069 0.03201 2.62917 R23 2.02446 -0.00124 -0.00059 -0.00441 -0.00499 2.01947 R24 2.72013 -0.01817 -0.02183 0.01228 -0.00969 2.71045 R25 2.02188 0.03148 0.04937 -0.07155 -0.02165 2.00023 R26 2.68616 -0.01431 -0.01338 0.00178 -0.01181 2.67435 A1 1.95042 0.01120 0.01192 -0.00574 0.00785 1.95827 A2 1.74881 0.00252 0.00410 0.05398 0.06414 1.81296 A3 1.93966 0.00054 0.00194 -0.02501 -0.02924 1.91042 A4 1.94854 -0.01639 -0.04871 0.02871 -0.03475 1.91379 A5 1.98353 -0.00846 -0.00045 -0.00133 0.00509 1.98863 A6 1.87795 0.01176 0.03090 -0.04565 -0.00846 1.86948 A7 2.19184 -0.00985 0.00509 -0.01900 -0.01014 2.18170 A8 1.96475 0.00645 0.01342 -0.02388 -0.01166 1.95308 A9 2.08080 0.00454 -0.00537 0.02491 0.02098 2.10179 A10 2.06439 -0.00035 0.00239 -0.00713 -0.00800 2.05639 A11 2.12666 -0.00036 -0.00403 0.01072 0.00805 2.13471 A12 2.08243 0.00024 0.00249 -0.00836 -0.00488 2.07755 A13 2.05199 0.00866 0.00961 -0.00638 0.00415 2.05614 A14 2.08595 -0.00396 0.00047 -0.00949 -0.00947 2.07649 A15 2.13298 -0.00447 -0.00691 0.01042 0.00356 2.13654 A16 2.16659 -0.00417 0.01753 -0.04773 -0.02847 2.13812 A17 2.09611 -0.00003 -0.01330 0.03035 0.01651 2.11262 A18 1.97348 0.00369 0.00782 -0.01533 -0.00847 1.96501 A19 2.00646 -0.00652 -0.01566 0.01574 -0.00438 2.00208 A20 1.87072 0.00365 0.00140 0.00218 0.00413 1.87484 A21 1.94891 0.00065 0.00654 0.00097 0.00962 1.95853 A22 1.89924 0.00015 -0.00659 0.01649 0.01011 1.90935 A23 1.89444 0.00550 0.01829 -0.02885 -0.00792 1.88653 A24 1.83570 -0.00329 -0.00413 -0.00719 -0.01192 1.82377 A25 2.06018 0.00951 0.00693 0.00269 -0.01761 2.04257 A26 2.02431 0.00173 -0.01413 0.04555 0.03144 2.05575 A27 1.90014 -0.00262 0.00099 -0.00920 -0.00810 1.89204 A28 1.89404 -0.00135 0.00458 -0.01402 -0.00919 1.88485 A29 1.88603 0.00050 0.00315 -0.01049 -0.00756 1.87847 A30 1.89778 -0.00137 -0.00015 -0.00959 -0.01011 1.88768 A31 1.85432 0.00334 0.00709 -0.00622 0.00126 1.85558 A32 2.35985 -0.00083 -0.00361 0.03604 0.03318 2.39303 A33 1.89333 0.00766 0.00195 0.00455 0.00594 1.89927 A34 1.96100 -0.00728 0.01314 -0.04884 -0.03426 1.92674 A35 2.21500 0.03909 0.02316 0.06665 0.08274 2.29774 A36 1.95213 -0.01425 -0.00493 -0.00915 -0.01399 1.93813 A37 2.03313 -0.02162 -0.00271 -0.01700 -0.02028 2.01286 A38 1.99089 0.05707 0.03463 0.02971 0.03805 2.02893 A39 1.87158 -0.00316 -0.00203 -0.00138 -0.00375 1.86783 A40 1.84999 0.00669 -0.00102 0.00726 0.00598 1.85597 D1 0.41231 -0.00239 -0.05788 0.06545 0.00937 0.42168 D2 -3.05482 0.00281 -0.00062 0.00818 0.01055 -3.04428 D3 2.47836 -0.01524 -0.10710 0.12595 0.00903 2.48739 D4 -0.98877 -0.01005 -0.04984 0.06868 0.01021 -0.97856 D5 -1.82371 -0.00047 -0.06884 0.09213 0.01978 -1.80393 D6 0.99234 0.00472 -0.01159 0.03486 0.02096 1.01331 D7 -0.01757 0.00429 0.00857 0.04658 0.05815 0.04058 D8 2.09585 0.00296 -0.00838 0.07931 0.07126 2.16711 D9 -2.18560 0.00147 -0.00907 0.07248 0.06443 -2.12117 D10 -1.96031 0.00425 0.02515 -0.03288 -0.00419 -1.96449 D11 0.15311 0.00291 0.00820 -0.00015 0.00892 0.16203 D12 2.15484 0.00143 0.00751 -0.00698 0.00209 2.15693 D13 2.19484 0.00751 0.02127 0.00640 0.02897 2.22381 D14 -1.97492 0.00618 0.00432 0.03914 0.04207 -1.93285 D15 0.02681 0.00469 0.00363 0.03230 0.03525 0.06205 D16 -0.68739 0.02238 0.01972 -0.00431 -0.00149 -0.68888 D17 1.38005 0.02982 0.01613 0.03073 0.02718 1.40723 D18 -2.71534 0.01647 0.00340 0.01582 0.00552 -2.70982 D19 -0.42011 -0.00056 0.04917 -0.09187 -0.04612 -0.46623 D20 2.87182 0.00300 0.04205 -0.05443 -0.01213 2.85969 D21 3.06668 -0.00615 -0.01351 -0.02229 -0.04130 3.02538 D22 0.07543 -0.00259 -0.02062 0.01516 -0.00732 0.06811 D23 -0.00640 0.00386 0.01385 -0.00379 0.01198 0.00558 D24 -2.98410 0.00275 -0.01136 0.03132 0.02281 -2.96130 D25 2.98876 0.00034 0.02026 -0.03858 -0.01970 2.96905 D26 0.01105 -0.00077 -0.00495 -0.00346 -0.00887 0.00218 D27 0.40489 0.00124 -0.05923 0.11319 0.05691 0.46180 D28 -3.08414 0.00013 -0.00535 -0.00627 -0.01069 -3.09483 D29 -2.90531 0.00248 -0.03279 0.07501 0.04439 -2.86093 D30 -0.11116 0.00137 0.02109 -0.04445 -0.02321 -0.13437 D31 -0.37959 -0.00328 0.04807 -0.13637 -0.09186 -0.47144 D32 -2.47736 -0.00374 0.06079 -0.16179 -0.10172 -2.57908 D33 1.81689 -0.00282 0.05967 -0.14682 -0.08874 1.72815 D34 3.08794 -0.00170 0.00003 -0.03303 -0.03429 3.05365 D35 0.99016 -0.00217 0.01275 -0.05845 -0.04416 0.94601 D36 -0.99877 -0.00124 0.01163 -0.04348 -0.03118 -1.02995 D37 -0.34093 0.06424 0.01238 0.25741 0.26285 -0.07807 D38 -1.98427 0.00027 -0.01439 0.07459 0.06040 -1.92387 D39 2.08653 -0.00049 0.00045 0.03091 0.03166 2.11819 D40 0.05243 -0.00085 -0.00466 0.05034 0.04637 0.09880 D41 1.96495 0.00027 0.02278 -0.07995 -0.05716 1.90780 D42 -2.10203 0.00060 0.00807 -0.03883 -0.03085 -2.13288 D43 -0.07583 0.00225 0.01543 -0.05899 -0.04388 -0.11971 D44 -0.03384 0.00065 0.01726 -0.15037 -0.13756 -0.17140 D45 2.66173 0.00115 0.06140 -0.05486 0.00976 2.67149 D46 -2.73821 0.00319 -0.02496 -0.11089 -0.14211 -2.88031 D47 -0.04263 0.00369 0.01918 -0.01538 0.00521 -0.03742 D48 -0.00812 -0.00147 -0.00827 -0.02317 -0.03265 -0.04077 D49 -2.82128 -0.00035 -0.03687 -0.01361 -0.05172 -2.87300 D50 -1.21776 0.00815 -0.06487 -0.02972 -0.08023 -1.29799 D51 2.38764 0.00510 -0.11073 -0.13204 -0.23530 2.15234 D52 0.07498 -0.00424 -0.02189 0.04711 0.02414 0.09912 D53 2.82095 0.01296 0.02299 0.15498 0.17402 2.99498 Item Value Threshold Converged? Maximum Force 0.065963 0.000450 NO RMS Force 0.012310 0.000300 NO Maximum Displacement 1.043323 0.001800 NO RMS Displacement 0.281712 0.001200 NO Predicted change in Energy=-2.313236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494641 -0.533756 -1.509669 2 6 0 -0.051585 -0.182534 -1.703777 3 6 0 0.516960 1.008630 -1.359409 4 6 0 -0.329805 2.173847 -1.328313 5 6 0 -1.662534 2.009194 -1.642179 6 6 0 -2.384812 0.702334 -1.445656 7 1 0 -1.751499 -1.139385 -2.426706 8 1 0 0.569599 -1.072426 -1.846924 9 1 0 1.593142 1.136231 -1.276356 10 1 0 0.127545 3.154514 -1.224503 11 1 0 -2.344457 2.865545 -1.677579 12 1 0 -3.163729 0.591152 -2.226456 13 6 0 1.265957 1.545386 -4.335606 14 6 0 -0.980588 1.578802 -3.689058 15 6 0 -0.577673 0.251192 -3.793058 16 1 0 2.011951 1.675229 -3.535514 17 1 0 -1.898995 2.123740 -3.729037 18 1 0 -1.129697 -0.651595 -3.817920 19 1 0 1.585187 1.739148 -5.371373 20 8 0 0.119256 2.425766 -4.049939 21 8 0 0.754203 0.159564 -4.262650 22 1 0 -1.593946 -1.190944 -0.656036 23 1 0 -2.945937 0.761294 -0.504317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497814 0.000000 3 C 2.539305 1.364076 0.000000 4 C 2.953108 2.402272 1.440732 0.000000 5 C 2.551928 2.720776 2.414804 1.379054 0.000000 6 C 1.524605 2.508698 2.919167 2.530252 1.506050 7 H 1.128592 2.080360 3.301363 3.768977 3.246066 8 H 2.159860 1.094655 2.138046 3.408252 3.810606 9 H 3.518195 2.151036 1.086898 2.185651 3.390474 10 H 4.039324 3.376045 2.185099 1.087038 2.165778 11 H 3.507937 3.814280 3.425941 2.158531 1.095267 12 H 2.136598 3.249188 3.804409 3.367894 2.146115 13 C 4.464264 3.412938 3.115582 3.461970 4.005712 14 C 3.078455 2.811884 2.827545 2.520063 2.200000 15 C 2.582797 2.197722 2.773911 3.135764 2.982243 16 H 4.613009 3.326369 2.723010 3.256406 4.147059 17 H 3.485883 3.582388 3.563066 2.868509 2.103333 18 H 2.339892 2.419080 3.392949 3.849818 3.478155 19 H 5.437296 4.452319 4.215521 4.494719 4.952525 20 O 4.220948 3.512391 3.066821 2.769904 3.024172 21 O 3.621725 2.704470 3.034139 3.720584 4.016045 22 H 1.081872 2.119794 3.128703 3.656751 3.349337 23 H 2.189554 3.272123 3.575474 3.085194 2.121110 6 7 8 9 10 6 C 0.000000 7 H 2.180705 0.000000 8 H 3.469774 2.393350 0.000000 9 H 4.005128 4.205753 2.500272 0.000000 10 H 3.517674 4.838767 4.295328 2.494820 0.000000 11 H 2.175982 4.117311 4.901838 4.319281 2.529738 12 H 1.108477 2.242599 4.104786 4.881355 4.290363 13 C 4.731877 4.467318 3.678504 3.103782 3.682966 14 C 2.787991 3.094572 3.581278 3.555430 3.128076 15 C 2.996594 2.275629 2.618327 3.439407 3.940062 16 H 4.964430 4.828567 3.532892 2.360024 3.328670 17 H 2.733174 3.516504 4.455534 4.380164 3.382610 18 H 3.006007 1.600016 2.636196 4.131552 4.774194 19 H 5.678656 5.300046 4.621484 4.139171 4.617847 20 O 4.002857 4.341072 4.158537 3.395291 2.917916 21 O 4.252466 3.366972 2.718015 3.252022 4.311932 22 H 2.198515 1.778413 2.472486 3.994756 4.708470 23 H 1.097477 2.955477 4.186182 4.619509 3.961371 11 12 13 14 15 11 H 0.000000 12 H 2.478979 0.000000 13 C 4.673651 4.998119 0.000000 14 C 2.749889 2.807269 2.337971 0.000000 15 C 3.798897 3.042614 2.316952 1.391296 0.000000 16 H 4.883346 5.447616 1.101596 2.998028 2.966541 17 H 2.226474 2.491210 3.274041 1.068656 2.292690 18 H 4.292665 2.866088 3.291486 2.239087 1.058477 19 H 5.509536 5.810387 1.101029 3.072312 3.063177 20 O 3.448387 4.179580 1.473635 1.434308 2.297927 21 O 4.858664 4.436502 1.479093 2.313601 1.415205 22 H 4.249931 2.847156 5.404237 4.152941 3.599093 23 H 2.483182 1.744174 5.747489 3.830599 4.084691 16 17 18 19 20 16 H 0.000000 17 H 3.941334 0.000000 18 H 3.919671 2.881354 0.000000 19 H 1.885893 3.871008 3.936936 0.000000 20 O 2.100056 2.065801 3.329244 2.089638 0.000000 21 O 2.099499 3.343979 2.098772 2.101164 2.363065 22 H 5.432204 4.530288 3.240977 6.397400 5.247306 23 H 5.882524 3.653924 4.034222 6.721274 4.973662 21 22 23 21 O 0.000000 22 H 4.510580 0.000000 23 H 5.308313 2.379523 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.839528 1.193934 -0.139598 2 6 0 0.724457 1.113585 0.857200 3 6 0 0.399846 0.003431 1.580312 4 6 0 0.725753 -1.283176 1.019833 5 6 0 1.351190 -1.309874 -0.208950 6 6 0 2.203702 -0.173065 -0.708026 7 1 0 1.422623 1.847310 -0.959971 8 1 0 0.401046 2.105355 1.188963 9 1 0 -0.233193 0.049421 2.462635 10 1 0 0.329111 -2.178711 1.491365 11 1 0 1.583773 -2.258866 -0.703851 12 1 0 2.119771 -0.106768 -1.811331 13 6 0 -2.425094 -0.061681 0.267939 14 6 0 -0.540794 -0.543618 -1.029467 15 6 0 -0.613618 0.835879 -0.863967 16 1 0 -2.309636 -0.153942 1.359575 17 1 0 -0.103847 -1.226716 -1.725513 18 1 0 -0.113232 1.630387 -1.352582 19 1 0 -3.446097 -0.081346 -0.143680 20 8 0 -1.664150 -1.148232 -0.373911 21 8 0 -1.782159 1.201652 -0.154370 22 1 0 2.675230 1.724841 0.296505 23 1 0 3.255101 -0.430817 -0.527523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547406 1.1026122 0.9949397 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1683888007 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972675 -0.221261 0.026847 -0.065011 Ang= -26.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888241398246E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0002 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 0.002110691 0.000932846 -0.011036549 2 6 0.020113917 -0.009809554 0.026592643 3 6 -0.003687848 0.002089022 0.002647236 4 6 -0.012459843 -0.005561423 0.001400231 5 6 0.013120462 0.009606582 0.036643520 6 6 -0.007379760 0.001911858 -0.008558319 7 1 -0.009444316 -0.004936033 0.009814542 8 1 0.003289500 0.001901849 -0.002850986 9 1 -0.001559150 -0.000584537 0.000717510 10 1 -0.001493381 -0.001011774 -0.000087869 11 1 0.004163049 -0.000084699 -0.004602674 12 1 -0.003892552 0.001730162 -0.000517934 13 6 -0.015023459 -0.005172692 0.002931486 14 6 0.020489783 -0.013260070 -0.041605339 15 6 0.004441359 0.040986675 -0.019111870 16 1 -0.002076870 -0.000081060 -0.003223339 17 1 -0.001324272 -0.001425397 -0.006169663 18 1 0.000513664 -0.007759169 -0.006230075 19 1 -0.000906087 -0.001342770 0.003603409 20 8 -0.001853359 -0.018164010 0.001963023 21 8 -0.002960206 0.015706223 -0.000035010 22 1 -0.003755499 -0.004479104 0.010689019 23 1 -0.000425823 -0.001192926 0.007027006 ------------------------------------------------------------------- Cartesian Forces: Max 0.041605339 RMS 0.011546268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057415969 RMS 0.009388212 Search for a local minimum. Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.04D-03 DEPred=-2.31D-02 R= 3.48D-01 Trust test= 3.48D-01 RLast= 5.96D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00385 0.01388 0.01906 0.02176 Eigenvalues --- 0.02209 0.02242 0.02285 0.02287 0.02363 Eigenvalues --- 0.02599 0.04281 0.05200 0.05449 0.06642 Eigenvalues --- 0.06782 0.07141 0.07483 0.08387 0.09961 Eigenvalues --- 0.10445 0.11067 0.11377 0.11491 0.12882 Eigenvalues --- 0.14689 0.14976 0.15160 0.15701 0.15819 Eigenvalues --- 0.17083 0.19327 0.20629 0.21486 0.21870 Eigenvalues --- 0.23606 0.25013 0.28203 0.28613 0.31572 Eigenvalues --- 0.31908 0.31928 0.32239 0.33666 0.33711 Eigenvalues --- 0.33715 0.33720 0.34312 0.34689 0.37212 Eigenvalues --- 0.37243 0.37450 0.40203 0.41393 0.43424 Eigenvalues --- 0.44987 0.45392 0.46222 0.50011 0.60408 Eigenvalues --- 1.975551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67578145D-02 EMin= 2.83155926D-03 Quartic linear search produced a step of -0.36286. Iteration 1 RMS(Cart)= 0.08287709 RMS(Int)= 0.01629209 Iteration 2 RMS(Cart)= 0.10940939 RMS(Int)= 0.00573038 Iteration 3 RMS(Cart)= 0.01819522 RMS(Int)= 0.00170874 Iteration 4 RMS(Cart)= 0.00034285 RMS(Int)= 0.00170684 Iteration 5 RMS(Cart)= 0.00000956 RMS(Int)= 0.00170684 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00170684 Iteration 1 RMS(Cart)= 0.00077317 RMS(Int)= 0.00011006 Iteration 2 RMS(Cart)= 0.00010333 RMS(Int)= 0.00011640 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00011830 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00011859 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00011864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83046 0.01117 0.00021 0.03938 0.03968 2.87013 R2 2.88109 0.00630 -0.00588 0.04256 0.03597 2.91705 R3 2.13273 -0.00648 0.01500 -0.01628 -0.00267 2.13006 R4 2.04444 0.01150 0.00432 0.03081 0.03512 2.07957 R5 2.57773 -0.00376 -0.00070 -0.00606 -0.00753 2.57020 R6 2.06860 0.00069 -0.00113 0.00275 0.00163 2.07023 R7 4.15309 0.03991 0.00000 0.00000 0.00000 4.15309 R8 2.72259 -0.00743 -0.00855 0.00968 0.00087 2.72346 R9 2.05394 -0.00156 -0.00004 -0.00412 -0.00416 2.04978 R10 2.60603 -0.01714 -0.00956 -0.02146 -0.03052 2.57551 R11 2.05420 -0.00155 0.00010 -0.00520 -0.00510 2.04911 R12 2.84602 0.00772 -0.00177 0.02469 0.02346 2.86949 R13 2.06975 -0.00251 -0.00144 -0.00380 -0.00524 2.06451 R14 4.15740 0.03073 0.00000 0.00000 0.00000 4.15740 R15 2.09472 0.00293 -0.00309 0.01888 0.01578 2.11050 R16 2.07393 0.00618 -0.00219 0.02518 0.02300 2.09693 R17 3.02359 0.00401 -0.08112 0.11749 0.03500 3.05859 R18 2.08171 -0.00376 0.00091 -0.01696 -0.01605 2.06566 R19 2.08064 -0.00389 0.00227 -0.01825 -0.01598 2.06466 R20 2.78477 -0.01322 0.00088 -0.06871 -0.06746 2.71730 R21 2.79508 -0.01581 -0.00190 -0.06496 -0.06660 2.72848 R22 2.62917 -0.01872 -0.01161 -0.01781 -0.02904 2.60013 R23 2.01947 0.00064 0.00181 -0.00484 -0.00302 2.01644 R24 2.71045 -0.01693 0.00351 -0.07656 -0.07305 2.63740 R25 2.00023 0.01366 0.00785 0.06021 0.06872 2.06895 R26 2.67435 -0.01017 0.00428 -0.05005 -0.04602 2.62833 A1 1.95827 0.00013 -0.00285 0.02392 0.02193 1.98020 A2 1.81296 -0.00874 -0.02328 0.03744 0.01509 1.82805 A3 1.91042 0.00092 0.01061 0.00569 0.01450 1.92492 A4 1.91379 0.01235 0.01261 -0.07681 -0.06829 1.84550 A5 1.98863 -0.00159 -0.00185 -0.02248 -0.02234 1.96629 A6 1.86948 -0.00378 0.00307 0.03767 0.04144 1.91092 A7 2.18170 -0.00417 0.00368 -0.02773 -0.02376 2.15794 A8 1.95308 0.00617 0.00423 0.03540 0.03888 1.99197 A9 2.10179 -0.00270 -0.00761 0.00535 -0.00252 2.09927 A10 2.05639 0.00229 0.00290 0.00708 0.00931 2.06570 A11 2.13471 -0.00145 -0.00292 -0.00426 -0.00672 2.12799 A12 2.07755 -0.00080 0.00177 -0.00434 -0.00231 2.07524 A13 2.05614 0.00325 -0.00151 0.02326 0.02241 2.07855 A14 2.07649 -0.00118 0.00344 -0.00962 -0.00648 2.07000 A15 2.13654 -0.00233 -0.00129 -0.01476 -0.01638 2.12016 A16 2.13812 0.00491 0.01033 -0.00056 0.01006 2.14819 A17 2.11262 -0.00500 -0.00599 -0.00734 -0.01424 2.09838 A18 1.96501 0.00041 0.00308 0.02042 0.02305 1.98806 A19 2.00208 -0.00712 0.00159 -0.02464 -0.02400 1.97808 A20 1.87484 0.00426 -0.00150 0.02225 0.02053 1.89537 A21 1.95853 -0.00019 -0.00349 -0.00869 -0.01135 1.94718 A22 1.90935 0.00265 -0.00367 0.01000 0.00642 1.91577 A23 1.88653 0.00185 0.00287 0.00951 0.01267 1.89920 A24 1.82377 -0.00077 0.00433 -0.00632 -0.00209 1.82169 A25 2.04257 -0.00932 0.00639 -0.08732 -0.09009 1.95248 A26 2.05575 -0.00038 -0.01141 0.00093 -0.01049 2.04526 A27 1.89204 0.00111 0.00294 -0.00684 -0.00446 1.88757 A28 1.88485 0.00066 0.00334 -0.00098 0.00217 1.88702 A29 1.87847 -0.00085 0.00274 0.00260 0.00576 1.88423 A30 1.88768 -0.00129 0.00367 -0.00920 -0.00552 1.88215 A31 1.85558 0.00090 -0.00046 0.01539 0.01518 1.87077 A32 2.39303 -0.00226 -0.01204 -0.00046 -0.01241 2.38063 A33 1.89927 -0.00031 -0.00215 0.01780 0.01478 1.91405 A34 1.92674 0.00132 0.01243 -0.00615 0.00659 1.93333 A35 2.29774 -0.01661 -0.03002 0.04153 0.01144 2.30918 A36 1.93813 0.00271 0.00508 -0.02666 -0.02085 1.91728 A37 2.01286 0.01118 0.00736 -0.01787 -0.00869 2.00416 A38 2.02893 0.00872 -0.01381 0.06237 0.03869 2.06762 A39 1.86783 0.00015 0.00136 -0.00892 -0.00765 1.86018 A40 1.85597 -0.00382 -0.00217 0.00448 0.00165 1.85762 D1 0.42168 0.00126 -0.00340 -0.00902 -0.01152 0.41016 D2 -3.04428 -0.00137 -0.00383 0.03742 0.03531 -3.00897 D3 2.48739 0.01081 -0.00328 -0.06613 -0.07307 2.41432 D4 -0.97856 0.00819 -0.00370 -0.01970 -0.02625 -1.00481 D5 -1.80393 0.00253 -0.00718 -0.00196 -0.01047 -1.81440 D6 1.01331 -0.00009 -0.00761 0.04447 0.03635 1.04966 D7 0.04058 -0.00369 -0.02110 -0.00105 -0.02157 0.01901 D8 2.16711 -0.00183 -0.02586 0.01201 -0.01428 2.15283 D9 -2.12117 -0.00034 -0.02338 0.01294 -0.01083 -2.13200 D10 -1.96449 -0.00064 0.00152 -0.01366 -0.01023 -1.97473 D11 0.16203 0.00122 -0.00324 -0.00061 -0.00294 0.15909 D12 2.15693 0.00270 -0.00076 0.00032 0.00051 2.15744 D13 2.22381 -0.00362 -0.01051 0.00831 -0.00197 2.22184 D14 -1.93285 -0.00176 -0.01527 0.02136 0.00532 -1.92753 D15 0.06205 -0.00027 -0.01279 0.02229 0.00877 0.07082 D16 -0.68888 -0.01130 0.00054 0.13421 0.13106 -0.55782 D17 1.40723 -0.00991 -0.00986 0.14519 0.13141 1.53864 D18 -2.70982 -0.00670 -0.00200 0.09458 0.08799 -2.62183 D19 -0.46623 -0.00063 0.01673 0.00860 0.02420 -0.44203 D20 2.85969 -0.00085 0.00440 0.01859 0.02258 2.88227 D21 3.02538 0.00074 0.01499 -0.04586 -0.03206 2.99331 D22 0.06811 0.00052 0.00265 -0.03587 -0.03369 0.03442 D23 0.00558 -0.00034 -0.00435 0.00194 -0.00215 0.00343 D24 -2.96130 0.00153 -0.00827 0.01037 0.00236 -2.95894 D25 2.96905 -0.00021 0.00715 -0.00776 -0.00111 2.96795 D26 0.00218 0.00166 0.00322 0.00067 0.00340 0.00558 D27 0.46180 0.00312 -0.02065 0.00429 -0.01598 0.44581 D28 -3.09483 0.00411 0.00388 0.04572 0.04900 -3.04583 D29 -2.86093 0.00133 -0.01611 -0.00371 -0.01942 -2.88034 D30 -0.13437 0.00232 0.00842 0.03772 0.04557 -0.08880 D31 -0.47144 0.00071 0.03333 0.00383 0.03587 -0.43557 D32 -2.57908 -0.00191 0.03691 -0.01560 0.02108 -2.55801 D33 1.72815 -0.00331 0.03220 -0.01822 0.01347 1.74161 D34 3.05365 0.00109 0.01244 -0.02889 -0.01754 3.03610 D35 0.94601 -0.00153 0.01602 -0.04833 -0.03234 0.91367 D36 -1.02995 -0.00293 0.01131 -0.05095 -0.03995 -1.06990 D37 -0.07807 -0.05742 -0.09538 -0.27915 -0.37175 -0.44982 D38 -1.92387 -0.00079 -0.02192 -0.03186 -0.05371 -1.97758 D39 2.11819 -0.00047 -0.01149 -0.03021 -0.04153 2.07666 D40 0.09880 0.00097 -0.01682 -0.02845 -0.04557 0.05323 D41 1.90780 -0.00053 0.02074 0.01361 0.03485 1.94265 D42 -2.13288 -0.00143 0.01119 0.00791 0.01954 -2.11333 D43 -0.11971 -0.00259 0.01592 0.01423 0.03119 -0.08852 D44 -0.17140 0.00185 0.04991 0.03230 0.08182 -0.08958 D45 2.67149 -0.00698 -0.00354 0.01396 0.01042 2.68191 D46 -2.88031 0.00536 0.05156 -0.00374 0.04820 -2.83212 D47 -0.03742 -0.00347 -0.00189 -0.02208 -0.02321 -0.06063 D48 -0.04077 0.00152 0.01185 0.03197 0.04347 0.00270 D49 -2.87300 0.00489 0.01877 0.00646 0.02476 -2.84824 D50 -1.29799 -0.02154 0.02911 0.08907 0.12165 -1.17634 D51 2.15234 -0.01104 0.08538 0.10864 0.19717 2.34951 D52 0.09912 0.00386 -0.00876 0.00284 -0.00697 0.09215 D53 2.99498 -0.00837 -0.06315 -0.00071 -0.06043 2.93454 Item Value Threshold Converged? Maximum Force 0.054459 0.000450 NO RMS Force 0.008184 0.000300 NO Maximum Displacement 0.680833 0.001800 NO RMS Displacement 0.155935 0.001200 NO Predicted change in Energy=-1.184499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538883 -0.556181 -1.469877 2 6 0 -0.048477 -0.313496 -1.632896 3 6 0 0.561670 0.862215 -1.324227 4 6 0 -0.224376 2.069805 -1.354050 5 6 0 -1.544452 1.993239 -1.684265 6 6 0 -2.377592 0.739655 -1.483896 7 1 0 -1.839708 -1.125131 -2.395258 8 1 0 0.543226 -1.227188 -1.756233 9 1 0 1.638813 0.940178 -1.222943 10 1 0 0.286188 3.023506 -1.279416 11 1 0 -2.136171 2.904278 -1.800098 12 1 0 -3.141820 0.660525 -2.294454 13 6 0 1.156048 1.716586 -4.325949 14 6 0 -1.043643 1.556203 -3.781452 15 6 0 -0.498994 0.295557 -3.695921 16 1 0 1.858612 2.035510 -3.551635 17 1 0 -2.017463 1.969378 -3.921343 18 1 0 -0.949388 -0.702211 -3.679055 19 1 0 1.479034 1.816665 -5.364879 20 8 0 -0.059259 2.468132 -4.165135 21 8 0 0.832985 0.328435 -4.094940 22 1 0 -1.729665 -1.175078 -0.580170 23 1 0 -2.972784 0.850346 -0.553944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518809 0.000000 3 C 2.538776 1.360093 0.000000 4 C 2.938902 2.405996 1.441191 0.000000 5 C 2.558425 2.749837 2.417559 1.362903 0.000000 6 C 1.543639 2.560489 2.946146 2.534265 1.518467 7 H 1.127178 2.109136 3.295947 3.728408 3.211996 8 H 2.206224 1.095517 2.133676 3.408977 3.838584 9 H 3.521053 2.141659 1.084699 2.182823 3.384513 10 H 4.022602 3.372319 2.179238 1.084340 2.139298 11 H 3.527120 3.839335 3.416844 2.133135 1.092493 12 H 2.174789 3.309856 3.833779 3.373708 2.167958 13 C 4.537100 3.581152 3.177038 3.295834 3.787839 14 C 3.170301 3.017022 3.016058 2.612904 2.200000 15 C 2.600404 2.197722 2.659143 2.950887 2.832290 16 H 4.753268 3.582789 2.831965 3.028101 3.881971 17 H 3.552066 3.784892 3.823970 3.133088 2.286662 18 H 2.291134 2.269252 3.205611 3.689900 3.405692 19 H 5.468936 4.560545 4.251988 4.364910 4.766504 20 O 4.312792 3.761623 3.321940 2.843964 2.930194 21 O 3.646815 2.692714 2.834675 3.415093 3.772947 22 H 1.100459 2.162626 3.155060 3.659788 3.360292 23 H 2.207560 3.327196 3.617436 3.111429 2.150340 6 7 8 9 10 6 C 0.000000 7 H 2.144137 0.000000 8 H 3.531828 2.469239 0.000000 9 H 4.029865 4.211879 2.486400 0.000000 10 H 3.514756 4.793300 4.285070 2.484560 0.000000 11 H 2.200878 4.083900 4.924439 4.294334 2.480554 12 H 1.116830 2.212289 4.175249 4.907218 4.285466 13 C 4.638779 4.558232 3.955351 3.234891 3.427253 14 C 2.779376 3.121667 3.790373 3.757795 3.190864 15 C 2.935883 2.346827 2.677193 3.331872 3.727964 16 H 4.888784 5.000443 3.949545 2.582803 2.934558 17 H 2.753735 3.454926 4.632802 4.659288 3.660296 18 H 2.989559 1.618538 2.490128 3.927939 4.600640 19 H 5.576338 5.337308 4.812806 4.236672 4.423839 20 O 3.943519 4.383378 4.452099 3.724861 2.958910 21 O 4.158660 3.484977 2.823733 3.044987 3.935679 22 H 2.214212 1.819107 2.559662 4.029157 4.709641 23 H 1.109647 2.928618 4.257225 4.660735 3.983696 11 12 13 14 15 11 H 0.000000 12 H 2.508016 0.000000 13 C 4.316161 4.869693 0.000000 14 C 2.633759 2.723187 2.271748 0.000000 15 C 3.616618 3.013610 2.270555 1.375932 0.000000 16 H 4.447576 5.336235 1.093102 2.950531 2.933694 17 H 2.321165 2.371506 3.209171 1.067056 2.271176 18 H 4.236236 2.929322 3.271378 2.262699 1.094843 19 H 5.192328 5.667139 1.092571 2.989813 3.001963 20 O 3.177607 4.033494 1.437934 1.395650 2.265747 21 O 4.551610 4.376198 1.443849 2.264382 1.390850 22 H 4.277221 2.881387 5.542556 4.263652 3.658583 23 H 2.543906 1.758971 5.659120 3.825784 4.037257 16 17 18 19 20 16 H 0.000000 17 H 3.894228 0.000000 18 H 3.923802 2.887365 0.000000 19 H 1.865429 3.785843 3.883810 0.000000 20 O 2.059557 2.035375 3.328616 2.056731 0.000000 21 O 2.064266 3.293613 2.100487 2.060329 2.319339 22 H 5.658022 4.597159 3.230406 6.491511 5.377287 23 H 5.808024 3.674812 4.033717 6.625522 4.913914 21 22 23 21 O 0.000000 22 H 4.602318 0.000000 23 H 5.224454 2.376631 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.016717 0.866545 -0.520930 2 6 0 0.959473 1.359563 0.451669 3 6 0 0.486489 0.618786 1.489643 4 6 0 0.552959 -0.817540 1.391769 5 6 0 1.087500 -1.381412 0.272028 6 6 0 2.098930 -0.672265 -0.611071 7 1 0 1.660039 1.213458 -1.532346 8 1 0 0.800236 2.443201 0.428677 9 1 0 -0.081945 1.063331 2.299479 10 1 0 0.026921 -1.413027 2.129653 11 1 0 1.066085 -2.465474 0.138261 12 1 0 1.948957 -0.975207 -1.675516 13 6 0 -2.392032 0.115164 0.243026 14 6 0 -0.660795 -0.783000 -0.921859 15 6 0 -0.529641 0.585907 -0.967478 16 1 0 -2.306368 0.177422 1.330987 17 1 0 -0.329585 -1.610956 -1.507860 18 1 0 0.044395 1.249811 -1.621997 19 1 0 -3.396940 0.168695 -0.182422 20 8 0 -1.795450 -1.121797 -0.183203 21 8 0 -1.611147 1.185490 -0.330838 22 1 0 2.988748 1.330565 -0.295427 23 1 0 3.114634 -1.041853 -0.359943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549276 1.1095040 1.0118297 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1561935662 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985750 0.160062 -0.004779 0.051523 Ang= 19.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.174692215575E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0000 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 0.002161510 0.004937290 -0.009222599 2 6 0.000660592 -0.008552111 0.028135639 3 6 -0.004048016 0.004179506 0.003218271 4 6 0.001096814 -0.002992114 0.005558965 5 6 -0.007895739 0.002880963 0.025413322 6 6 0.001508309 0.003116875 -0.002575898 7 1 -0.004795770 -0.007599658 0.010516705 8 1 -0.001359103 0.001998964 -0.001457694 9 1 0.000393502 0.000088152 0.000378285 10 1 0.000537562 0.000923842 0.000598501 11 1 0.000575735 -0.000707436 -0.001836912 12 1 0.001618068 0.001125720 0.003629873 13 6 0.012503841 0.003086696 -0.002989404 14 6 -0.005920084 -0.012640742 -0.016051882 15 6 -0.016243021 -0.001950071 -0.028026192 16 1 0.003719492 0.001667923 0.001180139 17 1 -0.003318164 -0.001042270 -0.000076661 18 1 0.005985699 0.007163025 -0.007654630 19 1 0.002842348 0.000624761 -0.002987316 20 8 -0.002191815 0.012425331 -0.002486989 21 8 0.009027588 -0.009568527 -0.004284340 22 1 -0.000403160 0.001397678 0.000378541 23 1 0.003543809 -0.000563797 0.000642278 ------------------------------------------------------------------- Cartesian Forces: Max 0.028135639 RMS 0.007864848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030044120 RMS 0.005555818 Search for a local minimum. Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -7.14D-03 DEPred=-1.18D-02 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 2.4000D+00 1.7408D+00 Trust test= 6.02D-01 RLast= 5.80D-01 DXMaxT set to 1.74D+00 ITU= 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00513 0.01414 0.01790 0.02175 Eigenvalues --- 0.02208 0.02229 0.02267 0.02271 0.02339 Eigenvalues --- 0.02603 0.04410 0.05042 0.05684 0.06573 Eigenvalues --- 0.06782 0.07250 0.07688 0.08256 0.09825 Eigenvalues --- 0.10266 0.11195 0.11290 0.11584 0.12307 Eigenvalues --- 0.14563 0.15187 0.15327 0.15723 0.15825 Eigenvalues --- 0.16876 0.19829 0.20855 0.21845 0.22246 Eigenvalues --- 0.23794 0.26336 0.28596 0.29471 0.31549 Eigenvalues --- 0.31911 0.31931 0.33452 0.33701 0.33712 Eigenvalues --- 0.33719 0.33938 0.34651 0.37107 0.37228 Eigenvalues --- 0.37320 0.39869 0.40537 0.41908 0.44461 Eigenvalues --- 0.44887 0.46063 0.48707 0.50235 0.60407 Eigenvalues --- 2.066571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.23072908D-03 EMin= 2.75321443D-03 Quartic linear search produced a step of -0.25480. Iteration 1 RMS(Cart)= 0.04678274 RMS(Int)= 0.00142063 Iteration 2 RMS(Cart)= 0.00150887 RMS(Int)= 0.00093572 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.00093572 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00093572 Iteration 1 RMS(Cart)= 0.00062651 RMS(Int)= 0.00009688 Iteration 2 RMS(Cart)= 0.00009313 RMS(Int)= 0.00010278 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00010460 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00010489 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87013 -0.00575 -0.01011 0.00296 -0.00695 2.86318 R2 2.91705 -0.00045 -0.00917 0.00104 -0.00749 2.90956 R3 2.13006 0.00233 0.00068 -0.01165 -0.01078 2.11928 R4 2.07957 -0.00041 -0.00895 0.00610 -0.00285 2.07672 R5 2.57020 0.00204 0.00192 0.00040 0.00289 2.57310 R6 2.07023 -0.00224 -0.00041 -0.00250 -0.00292 2.06731 R7 4.15309 0.03004 0.00000 0.00000 0.00000 4.15309 R8 2.72346 -0.00543 -0.00022 -0.00977 -0.00994 2.71352 R9 2.04978 0.00043 0.00106 -0.00129 -0.00023 2.04955 R10 2.57551 -0.00142 0.00778 -0.01182 -0.00457 2.57094 R11 2.04911 0.00111 0.00130 -0.00074 0.00056 2.04966 R12 2.86949 -0.00393 -0.00598 -0.00342 -0.00993 2.85955 R13 2.06451 -0.00071 0.00134 -0.00390 -0.00257 2.06195 R14 4.15740 0.02919 0.00000 0.00000 0.00000 4.15740 R15 2.11050 -0.00382 -0.00402 -0.00331 -0.00733 2.10317 R16 2.09693 -0.00142 -0.00586 0.00353 -0.00233 2.09460 R17 3.05859 0.00836 -0.00892 0.13205 0.12322 3.18181 R18 2.06566 0.00371 0.00409 0.00217 0.00626 2.07192 R19 2.06466 0.00374 0.00407 0.00135 0.00543 2.07008 R20 2.71730 0.01512 0.01719 0.01084 0.02782 2.74512 R21 2.72848 0.01151 0.01697 0.00406 0.02085 2.74933 R22 2.60013 0.00050 0.00740 -0.00660 0.00046 2.60060 R23 2.01644 0.00263 0.00077 0.00430 0.00507 2.02151 R24 2.63740 0.01473 0.01861 0.00698 0.02566 2.66306 R25 2.06895 -0.00908 -0.01751 -0.00754 -0.02560 2.04336 R26 2.62833 0.01505 0.01173 0.01201 0.02383 2.65216 A1 1.98020 -0.00387 -0.00559 -0.00506 -0.01202 1.96818 A2 1.82805 0.00505 -0.00385 0.01058 0.00526 1.83331 A3 1.92492 0.00022 -0.00369 -0.00377 -0.00611 1.91880 A4 1.84550 0.00290 0.01740 0.03542 0.05586 1.90136 A5 1.96629 0.00010 0.00569 -0.01885 -0.01450 1.95179 A6 1.91092 -0.00404 -0.01056 -0.01498 -0.02617 1.88475 A7 2.15794 0.00017 0.00606 -0.02043 -0.01531 2.14263 A8 1.99197 -0.00017 -0.00991 0.01184 0.00230 1.99427 A9 2.09927 -0.00038 0.00064 0.00227 0.00290 2.10217 A10 2.06570 0.00210 -0.00237 -0.00019 -0.00274 2.06296 A11 2.12799 -0.00081 0.00171 0.00069 0.00240 2.13039 A12 2.07524 -0.00126 0.00059 -0.00400 -0.00335 2.07190 A13 2.07855 -0.00157 -0.00571 -0.00538 -0.01254 2.06601 A14 2.07000 0.00062 0.00165 -0.00102 0.00116 2.07116 A15 2.12016 0.00086 0.00417 0.00070 0.00524 2.12540 A16 2.14819 -0.00201 -0.00256 -0.01715 -0.02111 2.12707 A17 2.09838 0.00030 0.00363 -0.00076 0.00317 2.10155 A18 1.98806 0.00116 -0.00587 0.00696 0.00138 1.98944 A19 1.97808 0.00400 0.00611 -0.00600 -0.00009 1.97799 A20 1.89537 -0.00136 -0.00523 0.01611 0.01108 1.90646 A21 1.94718 -0.00115 0.00289 -0.01447 -0.01192 1.93526 A22 1.91577 0.00003 -0.00164 0.01275 0.01127 1.92704 A23 1.89920 -0.00285 -0.00323 -0.01039 -0.01384 1.88536 A24 1.82169 0.00112 0.00053 0.00338 0.00399 1.82568 A25 1.95248 0.01142 0.02296 -0.04353 -0.01738 1.93510 A26 2.04526 -0.00197 0.00267 -0.00017 0.00249 2.04774 A27 1.88757 0.00144 0.00114 0.00356 0.00485 1.89242 A28 1.88702 0.00194 -0.00055 0.00489 0.00444 1.89146 A29 1.88423 0.00197 -0.00147 0.00481 0.00336 1.88759 A30 1.88215 0.00087 0.00141 -0.00398 -0.00245 1.87970 A31 1.87077 -0.00468 -0.00387 -0.01034 -0.01466 1.85611 A32 2.38063 -0.00153 0.00316 -0.01095 -0.00833 2.37230 A33 1.91405 -0.00197 -0.00377 -0.00293 -0.00692 1.90713 A34 1.93333 0.00313 -0.00168 -0.00209 -0.00450 1.92883 A35 2.30918 -0.00591 -0.00291 -0.01445 -0.01691 2.29227 A36 1.91728 0.00334 0.00531 0.00124 0.00643 1.92371 A37 2.00416 0.00256 0.00222 0.00731 0.00940 2.01357 A38 2.06762 -0.00547 -0.00986 0.00172 -0.00363 2.06400 A39 1.86018 0.00282 0.00195 0.00629 0.00806 1.86823 A40 1.85762 0.00053 -0.00042 0.00280 0.00223 1.85985 D1 0.41016 0.00033 0.00293 0.05217 0.05473 0.46489 D2 -3.00897 -0.00127 -0.00900 0.02784 0.01807 -2.99090 D3 2.41432 0.00492 0.01862 0.09837 0.11892 2.53324 D4 -1.00481 0.00332 0.00669 0.07404 0.08227 -0.92255 D5 -1.81440 0.00310 0.00267 0.08481 0.08823 -1.72617 D6 1.04966 0.00150 -0.00926 0.06048 0.05157 1.10123 D7 0.01901 0.00101 0.00550 0.01552 0.02029 0.03931 D8 2.15283 0.00275 0.00364 0.03945 0.04290 2.19573 D9 -2.13200 0.00267 0.00276 0.04503 0.04758 -2.08442 D10 -1.97473 -0.00485 0.00261 -0.01598 -0.01412 -1.98885 D11 0.15909 -0.00311 0.00075 0.00794 0.00849 0.16758 D12 2.15744 -0.00320 -0.00013 0.01353 0.01317 2.17061 D13 2.22184 -0.00183 0.00050 -0.00979 -0.00944 2.21240 D14 -1.92753 -0.00010 -0.00136 0.01414 0.01317 -1.91436 D15 0.07082 -0.00018 -0.00223 0.01973 0.01785 0.08867 D16 -0.55782 0.00026 -0.03339 -0.01531 -0.04560 -0.60342 D17 1.53864 -0.00038 -0.03348 0.00055 -0.02922 1.50942 D18 -2.62183 -0.00077 -0.02242 -0.00933 -0.02872 -2.65055 D19 -0.44203 -0.00153 -0.00617 -0.06046 -0.06598 -0.50801 D20 2.88227 -0.00157 -0.00575 -0.03783 -0.04356 2.83871 D21 2.99331 0.00012 0.00817 -0.03583 -0.02680 2.96651 D22 0.03442 0.00008 0.00858 -0.01320 -0.00438 0.03004 D23 0.00343 -0.00068 0.00055 -0.00927 -0.00917 -0.00575 D24 -2.95894 -0.00024 -0.00060 0.02559 0.02438 -2.93455 D25 2.96795 -0.00061 0.00028 -0.03071 -0.03021 2.93773 D26 0.00558 -0.00017 -0.00087 0.00415 0.00334 0.00893 D27 0.44581 0.00152 0.00407 0.08603 0.08940 0.53522 D28 -3.04583 -0.00016 -0.01249 0.04925 0.03672 -3.00911 D29 -2.88034 0.00103 0.00495 0.04993 0.05424 -2.82610 D30 -0.08880 -0.00064 -0.01161 0.01314 0.00155 -0.08724 D31 -0.43557 -0.00252 -0.00914 -0.08564 -0.09398 -0.52955 D32 -2.55801 -0.00353 -0.00537 -0.11154 -0.11664 -2.67465 D33 1.74161 -0.00333 -0.00343 -0.11668 -0.11974 1.62188 D34 3.03610 -0.00083 0.00447 -0.04991 -0.04509 2.99101 D35 0.91367 -0.00184 0.00824 -0.07581 -0.06775 0.84592 D36 -1.06990 -0.00164 0.01018 -0.08094 -0.07085 -1.14074 D37 -0.44982 0.00902 0.09472 0.00590 0.10038 -0.34944 D38 -1.97758 -0.00001 0.01369 0.03616 0.04989 -1.92769 D39 2.07666 0.00017 0.01058 0.03081 0.04126 2.11793 D40 0.05323 0.00056 0.01161 0.03831 0.04989 0.10311 D41 1.94265 0.00052 -0.00888 -0.03442 -0.04343 1.89922 D42 -2.11333 -0.00008 -0.00498 -0.03404 -0.03904 -2.15237 D43 -0.08852 0.00028 -0.00795 -0.03570 -0.04371 -0.13223 D44 -0.08958 -0.00056 -0.02085 -0.03366 -0.05381 -0.14338 D45 2.68191 0.00042 -0.00265 -0.05133 -0.05429 2.62762 D46 -2.83212 0.00006 -0.01228 0.02183 0.01011 -2.82201 D47 -0.06063 0.00104 0.00591 0.00416 0.00963 -0.05100 D48 0.00270 -0.00101 -0.01108 -0.02671 -0.03767 -0.03497 D49 -2.84824 0.00026 -0.00631 0.01585 0.00979 -2.83845 D50 -1.17634 0.01008 -0.03100 0.01978 -0.01381 -1.19015 D51 2.34951 0.00906 -0.05024 0.03938 -0.01248 2.33704 D52 0.09215 -0.00039 0.00178 0.02059 0.02294 0.11509 D53 2.93454 -0.00164 0.01540 0.00145 0.01646 2.95100 Item Value Threshold Converged? Maximum Force 0.015091 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.192575 0.001800 NO RMS Displacement 0.047406 0.001200 NO Predicted change in Energy=-4.103114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541611 -0.546061 -1.482349 2 6 0 -0.059720 -0.284225 -1.658584 3 6 0 0.533476 0.880098 -1.275845 4 6 0 -0.255320 2.079897 -1.289292 5 6 0 -1.552861 1.996122 -1.689647 6 6 0 -2.377777 0.746712 -1.469886 7 1 0 -1.836253 -1.161585 -2.372307 8 1 0 0.539860 -1.184910 -1.819979 9 1 0 1.606990 0.963764 -1.145943 10 1 0 0.247445 3.034447 -1.177510 11 1 0 -2.146676 2.900511 -1.831215 12 1 0 -3.180414 0.671576 -2.237214 13 6 0 1.185467 1.700823 -4.363816 14 6 0 -1.033843 1.536494 -3.777556 15 6 0 -0.493350 0.271450 -3.740212 16 1 0 1.885624 1.988812 -3.570744 17 1 0 -2.009881 1.951364 -3.917451 18 1 0 -0.959177 -0.704349 -3.734902 19 1 0 1.517925 1.830207 -5.399540 20 8 0 -0.044439 2.453102 -4.186009 21 8 0 0.838304 0.299653 -4.182481 22 1 0 -1.710680 -1.150794 -0.580459 23 1 0 -2.919187 0.857820 -0.509098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515130 0.000000 3 C 2.526374 1.361624 0.000000 4 C 2.930439 2.400773 1.435931 0.000000 5 C 2.550646 2.725880 2.401988 1.360483 0.000000 6 C 1.539673 2.543979 2.920760 2.512931 1.513211 7 H 1.121476 2.105999 3.314561 3.765564 3.243062 8 H 2.203326 1.093974 2.135505 3.401898 3.809913 9 H 3.508052 2.144341 1.084576 2.175891 3.368388 10 H 4.014186 3.367397 2.175477 1.084635 2.140445 11 H 3.516627 3.811526 3.402017 2.131740 1.091135 12 H 2.176726 3.314680 3.841964 3.382026 2.168682 13 C 4.559418 3.578992 3.261019 3.416469 3.838857 14 C 3.140515 2.958712 3.024219 2.663239 2.200000 15 C 2.620137 2.197723 2.738234 3.055184 2.881297 16 H 4.746885 3.550693 2.885154 3.130010 3.919408 17 H 3.519393 3.728735 3.820256 3.162629 2.274638 18 H 2.332011 2.301440 3.284120 3.772062 3.439197 19 H 5.509246 4.577612 4.344733 4.483400 4.818771 20 O 4.306539 3.725730 3.358181 2.928262 2.952285 21 O 3.697289 2.741791 2.979659 3.568729 3.848363 22 H 1.098950 2.153826 3.105531 3.613569 3.340402 23 H 2.194497 3.286661 3.536847 3.032880 2.134544 6 7 8 9 10 6 C 0.000000 7 H 2.179268 0.000000 8 H 3.516581 2.439575 0.000000 9 H 4.003801 4.228120 2.491965 0.000000 10 H 3.494425 4.834875 4.277996 2.477314 0.000000 11 H 2.196091 4.109716 4.889608 4.279088 2.485374 12 H 1.112952 2.277169 4.178644 4.918890 4.296085 13 C 4.688483 4.614139 3.900688 3.328009 3.579244 14 C 2.784826 3.146142 3.703335 3.771923 3.262791 15 C 2.988532 2.393353 2.622175 3.408952 3.840621 16 H 4.912536 5.021317 3.866365 2.647267 3.082945 17 H 2.752655 3.479665 4.553766 4.662442 3.711585 18 H 3.041102 1.683743 2.478907 4.008806 4.687727 19 H 5.638496 5.418991 4.781297 4.341859 4.570541 20 O 3.966555 4.423355 4.378885 3.766609 3.078023 21 O 4.230983 3.544743 2.806138 3.201950 4.105857 22 H 2.199234 1.796275 2.569534 3.974677 4.659073 23 H 1.108415 2.953353 4.225656 4.571988 3.900261 11 12 13 14 15 11 H 0.000000 12 H 2.490301 0.000000 13 C 4.353906 4.964142 0.000000 14 C 2.624345 2.780018 2.301313 0.000000 15 C 3.645507 3.104741 2.291378 1.376177 0.000000 16 H 4.485153 5.401681 1.096413 2.961529 2.938974 17 H 2.296078 2.414788 3.236087 1.069737 2.270108 18 H 4.246080 3.011666 3.283273 2.242492 1.081299 19 H 5.225686 5.780754 1.095442 3.037864 3.037815 20 O 3.188202 4.099509 1.452655 1.409228 2.271533 21 O 4.604674 4.480233 1.454881 2.280060 1.403460 22 H 4.262341 2.868098 5.552763 4.230963 3.672698 23 H 2.552910 1.757644 5.693654 3.833789 4.082722 16 17 18 19 20 16 H 0.000000 17 H 3.911082 0.000000 18 H 3.920837 2.861838 0.000000 19 H 1.872125 3.828404 3.915486 0.000000 20 O 2.078282 2.046173 3.318093 2.074038 0.000000 21 O 2.079509 3.303112 2.106962 2.070196 2.327356 22 H 5.633146 4.566007 3.273313 6.521794 5.363246 23 H 5.808531 3.693176 4.085073 6.674573 4.932421 21 22 23 21 O 0.000000 22 H 4.644963 0.000000 23 H 5.284320 2.345232 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.973499 0.957127 -0.484966 2 6 0 0.914822 1.311100 0.539498 3 6 0 0.557489 0.471489 1.550135 4 6 0 0.679273 -0.942627 1.332556 5 6 0 1.138550 -1.374053 0.126799 6 6 0 2.117642 -0.561672 -0.692485 7 1 0 1.620026 1.423321 -1.441745 8 1 0 0.686576 2.379320 0.599397 9 1 0 0.018050 0.819592 2.424284 10 1 0 0.220733 -1.620074 2.044763 11 1 0 1.128322 -2.436860 -0.120006 12 1 0 2.006321 -0.795995 -1.774780 13 6 0 -2.424180 0.044982 0.300340 14 6 0 -0.650591 -0.700955 -0.962198 15 6 0 -0.593612 0.673569 -0.926165 16 1 0 -2.291056 0.042745 1.388638 17 1 0 -0.308524 -1.467167 -1.625710 18 1 0 -0.060118 1.382699 -1.544006 19 1 0 -3.450594 0.081030 -0.080667 20 8 0 -1.780954 -1.138583 -0.243390 21 8 0 -1.708901 1.187655 -0.246793 22 1 0 2.929871 1.424928 -0.212556 23 1 0 3.141873 -0.899871 -0.437229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9422517 1.0825835 0.9947464 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5073477120 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.043191 -0.010738 -0.013641 Ang= -5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.286564241026E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9999 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 0.003343282 0.002473342 -0.008199306 2 6 0.003066036 -0.010499385 0.025582200 3 6 -0.000646067 0.003688286 0.000372134 4 6 0.006379213 -0.001341648 0.001076570 5 6 -0.012107559 0.005211497 0.023607159 6 6 -0.001492421 0.000172805 -0.004711088 7 1 -0.006590901 -0.003835425 0.007649875 8 1 -0.000415588 0.001412325 -0.001093938 9 1 0.000687708 -0.000348183 0.000432363 10 1 0.000432109 0.001037894 0.000723623 11 1 0.000341787 0.000204224 -0.002200414 12 1 0.001202460 0.000719935 0.001956052 13 6 -0.000370888 -0.000799419 0.000127714 14 6 0.003243094 -0.005360985 -0.020043162 15 6 -0.006486636 0.005769452 -0.021778372 16 1 0.001025824 0.000698555 -0.000188093 17 1 -0.001637012 -0.001029385 0.000353659 18 1 0.005334550 0.001120427 -0.006297124 19 1 0.001117836 0.000600034 -0.000476796 20 8 0.000316079 0.003080528 0.000126000 21 8 0.001901204 -0.002476667 -0.000734680 22 1 -0.000389151 0.000040996 0.002277471 23 1 0.001745038 -0.000539200 0.001438153 ------------------------------------------------------------------- Cartesian Forces: Max 0.025582200 RMS 0.006487492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023036266 RMS 0.003296997 Search for a local minimum. Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.61D-03 DEPred=-4.10D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 2.9276D+00 1.2366D+00 Trust test= 1.12D+00 RLast= 4.12D-01 DXMaxT set to 1.74D+00 ITU= 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00546 0.01400 0.01443 0.02183 Eigenvalues --- 0.02238 0.02250 0.02310 0.02315 0.02487 Eigenvalues --- 0.02706 0.04427 0.04466 0.05781 0.06286 Eigenvalues --- 0.06811 0.07357 0.07690 0.08232 0.09687 Eigenvalues --- 0.10261 0.11092 0.11241 0.11471 0.12219 Eigenvalues --- 0.14000 0.14921 0.15114 0.15621 0.15773 Eigenvalues --- 0.16981 0.19711 0.20717 0.21822 0.22189 Eigenvalues --- 0.24105 0.25938 0.28594 0.29288 0.31548 Eigenvalues --- 0.31912 0.31931 0.33428 0.33707 0.33718 Eigenvalues --- 0.33742 0.33905 0.34643 0.37018 0.37240 Eigenvalues --- 0.37287 0.39191 0.40302 0.41831 0.44217 Eigenvalues --- 0.44898 0.45939 0.48207 0.52563 0.60207 Eigenvalues --- 2.054301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82825739D-03 EMin= 2.90878917D-03 Quartic linear search produced a step of 0.37841. Iteration 1 RMS(Cart)= 0.05947067 RMS(Int)= 0.00205631 Iteration 2 RMS(Cart)= 0.00342628 RMS(Int)= 0.00033491 Iteration 3 RMS(Cart)= 0.00003235 RMS(Int)= 0.00033479 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00033479 Iteration 1 RMS(Cart)= 0.00014828 RMS(Int)= 0.00002336 Iteration 2 RMS(Cart)= 0.00002178 RMS(Int)= 0.00002478 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00002522 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86318 -0.00102 -0.00263 0.00114 -0.00126 2.86193 R2 2.90956 0.00117 -0.00284 0.00575 0.00296 2.91252 R3 2.11928 0.00174 -0.00408 -0.01106 -0.01525 2.10403 R4 2.07672 0.00191 -0.00108 0.01162 0.01054 2.08726 R5 2.57310 0.00318 0.00109 0.00749 0.00850 2.58160 R6 2.06731 -0.00123 -0.00110 -0.00460 -0.00570 2.06161 R7 4.15309 0.02304 0.00000 0.00000 0.00000 4.15309 R8 2.71352 -0.00126 -0.00376 -0.00182 -0.00581 2.70771 R9 2.04955 0.00071 -0.00009 0.00231 0.00222 2.05178 R10 2.57094 0.00573 -0.00173 0.01651 0.01465 2.58559 R11 2.04966 0.00119 0.00021 0.00395 0.00416 2.05383 R12 2.85955 0.00000 -0.00376 0.00104 -0.00273 2.85682 R13 2.06195 0.00027 -0.00097 0.00004 -0.00094 2.06101 R14 4.15740 0.02170 0.00000 0.00000 0.00000 4.15740 R15 2.10317 -0.00226 -0.00277 -0.00594 -0.00871 2.09446 R16 2.09460 0.00034 -0.00088 0.00619 0.00531 2.09991 R17 3.18181 0.00736 0.04663 0.14335 0.18991 3.37172 R18 2.07192 0.00070 0.00237 0.00035 0.00272 2.07464 R19 2.07008 0.00086 0.00205 0.00033 0.00238 2.07246 R20 2.74512 0.00255 0.01053 -0.00004 0.01048 2.75560 R21 2.74933 0.00221 0.00789 0.00092 0.00875 2.75808 R22 2.60060 -0.00002 0.00018 0.00346 0.00384 2.60444 R23 2.02151 0.00105 0.00192 0.00432 0.00624 2.02775 R24 2.66306 0.00243 0.00971 -0.00009 0.00967 2.67273 R25 2.04336 -0.00136 -0.00969 0.00874 -0.00078 2.04258 R26 2.65216 0.00200 0.00902 -0.00031 0.00867 2.66083 A1 1.96818 -0.00047 -0.00455 0.01019 0.00485 1.97303 A2 1.83331 0.00190 0.00199 0.01846 0.01989 1.85320 A3 1.91880 -0.00087 -0.00231 -0.01453 -0.01759 1.90121 A4 1.90136 0.00176 0.02114 0.01761 0.03768 1.93904 A5 1.95179 -0.00058 -0.00549 -0.02860 -0.03382 1.91797 A6 1.88475 -0.00162 -0.00990 0.00010 -0.00890 1.87584 A7 2.14263 0.00023 -0.00579 -0.00718 -0.01303 2.12960 A8 1.99427 0.00044 0.00087 0.01470 0.01530 2.00957 A9 2.10217 -0.00061 0.00110 0.00358 0.00451 2.10668 A10 2.06296 0.00103 -0.00104 0.00576 0.00415 2.06711 A11 2.13039 -0.00079 0.00091 -0.00528 -0.00412 2.12626 A12 2.07190 -0.00011 -0.00127 -0.00023 -0.00130 2.07059 A13 2.06601 -0.00062 -0.00475 0.00511 -0.00030 2.06571 A14 2.07116 0.00040 0.00044 -0.00061 0.00004 2.07120 A15 2.12540 0.00033 0.00198 -0.00002 0.00214 2.12754 A16 2.12707 -0.00130 -0.00799 -0.00639 -0.01503 2.11204 A17 2.10155 0.00023 0.00120 0.00548 0.00659 2.10814 A18 1.98944 0.00128 0.00052 0.01595 0.01648 2.00592 A19 1.97799 0.00165 -0.00003 -0.00029 -0.00104 1.97695 A20 1.90646 -0.00001 0.00419 0.01760 0.02172 1.92818 A21 1.93526 -0.00134 -0.00451 -0.02306 -0.02761 1.90766 A22 1.92704 -0.00004 0.00427 0.00810 0.01218 1.93922 A23 1.88536 -0.00107 -0.00524 -0.00785 -0.01331 1.87205 A24 1.82568 0.00072 0.00151 0.00560 0.00737 1.83305 A25 1.93510 0.00286 -0.00658 -0.06002 -0.06760 1.86750 A26 2.04774 -0.00101 0.00094 -0.01142 -0.01049 2.03726 A27 1.89242 -0.00003 0.00183 -0.00202 -0.00020 1.89222 A28 1.89146 0.00039 0.00168 0.00470 0.00642 1.89788 A29 1.88759 0.00002 0.00127 0.00158 0.00291 1.89049 A30 1.87970 0.00026 -0.00093 0.00183 0.00092 1.88062 A31 1.85611 0.00051 -0.00555 0.00714 0.00141 1.85753 A32 2.37230 -0.00142 -0.00315 -0.01413 -0.01757 2.35473 A33 1.90713 -0.00022 -0.00262 0.00355 0.00057 1.90769 A34 1.92883 0.00170 -0.00170 0.00741 0.00529 1.93412 A35 2.29227 -0.00345 -0.00640 0.00377 -0.00270 2.28957 A36 1.92371 0.00148 0.00243 0.00027 0.00277 1.92647 A37 2.01357 0.00189 0.00356 -0.00304 0.00061 2.01417 A38 2.06400 -0.00377 -0.00137 -0.01133 -0.01396 2.05004 A39 1.86823 -0.00054 0.00305 -0.00400 -0.00102 1.86722 A40 1.85985 -0.00126 0.00084 -0.00130 -0.00072 1.85913 D1 0.46489 -0.00090 0.02071 -0.02685 -0.00606 0.45882 D2 -2.99090 -0.00080 0.00684 0.01251 0.01956 -2.97134 D3 2.53324 0.00217 0.04500 0.01138 0.05589 2.58913 D4 -0.92255 0.00226 0.03113 0.05074 0.08152 -0.84103 D5 -1.72617 0.00088 0.03339 0.01445 0.04754 -1.67862 D6 1.10123 0.00098 0.01951 0.05381 0.07317 1.17440 D7 0.03931 0.00060 0.00768 0.02566 0.03355 0.07286 D8 2.19573 0.00170 0.01623 0.04914 0.06552 2.26125 D9 -2.08442 0.00181 0.01801 0.05321 0.07113 -2.01329 D10 -1.98885 -0.00259 -0.00534 -0.01434 -0.01974 -2.00858 D11 0.16758 -0.00149 0.00321 0.00914 0.01223 0.17981 D12 2.17061 -0.00138 0.00498 0.01321 0.01784 2.18846 D13 2.21240 -0.00136 -0.00357 -0.00826 -0.01147 2.20093 D14 -1.91436 -0.00026 0.00498 0.01522 0.02049 -1.89387 D15 0.08867 -0.00015 0.00676 0.01929 0.02611 0.11478 D16 -0.60342 -0.00225 -0.01726 0.04276 0.02402 -0.57940 D17 1.50942 -0.00081 -0.01106 0.07431 0.06298 1.57240 D18 -2.65055 -0.00145 -0.01087 0.05014 0.03859 -2.61196 D19 -0.50801 0.00059 -0.02497 0.00557 -0.01962 -0.52763 D20 2.83871 -0.00009 -0.01648 0.00412 -0.01246 2.82625 D21 2.96651 0.00029 -0.01014 -0.03788 -0.04825 2.91826 D22 0.03004 -0.00039 -0.00166 -0.03932 -0.04109 -0.01104 D23 -0.00575 -0.00011 -0.00347 0.01737 0.01386 0.00812 D24 -2.93455 -0.00070 0.00923 -0.00539 0.00381 -2.93074 D25 2.93773 0.00046 -0.01143 0.01813 0.00656 2.94430 D26 0.00893 -0.00014 0.00127 -0.00463 -0.00349 0.00544 D27 0.53522 -0.00098 0.03383 -0.01538 0.01842 0.55364 D28 -3.00911 -0.00006 0.01389 0.03276 0.04656 -2.96255 D29 -2.82610 -0.00037 0.02052 0.00807 0.02854 -2.79757 D30 -0.08724 0.00056 0.00059 0.05621 0.05668 -0.03057 D31 -0.52955 0.00039 -0.03556 -0.00631 -0.04202 -0.57157 D32 -2.67465 -0.00076 -0.04414 -0.03521 -0.07937 -2.75402 D33 1.62188 -0.00100 -0.04531 -0.04174 -0.08701 1.53486 D34 2.99101 -0.00031 -0.01706 -0.04977 -0.06702 2.92400 D35 0.84592 -0.00145 -0.02564 -0.07867 -0.10437 0.74155 D36 -1.14074 -0.00169 -0.02681 -0.08520 -0.11201 -1.25275 D37 -0.34944 -0.00485 0.03798 -0.13094 -0.09264 -0.44209 D38 -1.92769 -0.00065 0.01888 -0.04353 -0.02459 -1.95228 D39 2.11793 0.00062 0.01561 -0.02890 -0.01329 2.10464 D40 0.10311 0.00006 0.01888 -0.03537 -0.01648 0.08664 D41 1.89922 0.00034 -0.01643 0.04234 0.02594 1.92516 D42 -2.15237 -0.00049 -0.01477 0.03246 0.01775 -2.13463 D43 -0.13223 -0.00009 -0.01654 0.03870 0.02225 -0.10998 D44 -0.14338 0.00011 -0.02036 -0.00227 -0.02265 -0.16604 D45 2.62762 0.00049 -0.02054 0.00027 -0.02001 2.60761 D46 -2.82201 -0.00062 0.00383 0.00366 0.00727 -2.81474 D47 -0.05100 -0.00024 0.00364 0.00619 0.00991 -0.04109 D48 -0.03497 0.00011 -0.01425 0.01891 0.00453 -0.03044 D49 -2.83845 0.00033 0.00371 0.02919 0.03305 -2.80540 D50 -1.19015 0.00131 -0.00523 0.11189 0.10735 -1.08280 D51 2.33704 0.00105 -0.00472 0.10861 0.10430 2.44134 D52 0.11509 0.00022 0.00868 -0.02880 -0.02013 0.09496 D53 2.95100 -0.00071 0.00623 -0.02524 -0.01882 2.93219 Item Value Threshold Converged? Maximum Force 0.006316 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.220307 0.001800 NO RMS Displacement 0.060991 0.001200 NO Predicted change in Energy=-1.960897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578482 -0.540086 -1.493813 2 6 0 -0.088586 -0.315604 -1.646862 3 6 0 0.515906 0.838646 -1.236267 4 6 0 -0.241281 2.054636 -1.269682 5 6 0 -1.538166 2.000929 -1.702433 6 6 0 -2.386898 0.771880 -1.468929 7 1 0 -1.884807 -1.183457 -2.349328 8 1 0 0.498745 -1.215438 -1.835352 9 1 0 1.588028 0.897526 -1.075185 10 1 0 0.281583 2.998283 -1.137919 11 1 0 -2.098228 2.915150 -1.902504 12 1 0 -3.226606 0.723633 -2.190720 13 6 0 1.177520 1.762070 -4.399152 14 6 0 -1.031197 1.493008 -3.782096 15 6 0 -0.427816 0.254546 -3.742056 16 1 0 1.881867 2.105394 -3.630191 17 1 0 -2.033340 1.842807 -3.939447 18 1 0 -0.847337 -0.741556 -3.732037 19 1 0 1.486608 1.890061 -5.443583 20 8 0 -0.089222 2.458469 -4.207472 21 8 0 0.905345 0.344059 -4.186208 22 1 0 -1.761351 -1.111831 -0.566638 23 1 0 -2.868381 0.887803 -0.474162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514466 0.000000 3 C 2.520653 1.366123 0.000000 4 C 2.927614 2.404916 1.432858 0.000000 5 C 2.549884 2.733258 2.405707 1.368236 0.000000 6 C 1.541237 2.548827 2.912878 2.507755 1.511764 7 H 1.113403 2.114956 3.330349 3.788412 3.267866 8 H 2.210796 1.090956 2.139732 3.400148 3.809421 9 H 3.502680 2.146982 1.085753 2.173271 3.374023 10 H 4.013298 3.373114 2.174537 1.086838 2.150553 11 H 3.517929 3.813369 3.404326 2.142241 1.090640 12 H 2.190657 3.350070 3.864014 3.395886 2.172726 13 C 4.619141 3.673533 3.360697 3.448503 3.834619 14 C 3.109539 2.952764 3.050076 2.692883 2.200000 15 C 2.647654 2.197722 2.740577 3.063944 2.905648 16 H 4.851463 3.698312 3.033377 3.175270 3.927314 17 H 3.444736 3.700913 3.848919 3.222421 2.296614 18 H 2.363220 2.259445 3.253357 3.774809 3.481058 19 H 5.558874 4.664899 4.444012 4.520413 4.812251 20 O 4.309661 3.775209 3.437741 2.969312 2.929847 21 O 3.768302 2.805589 3.016360 3.570287 3.858122 22 H 1.104529 2.144529 3.072240 3.582094 3.321011 23 H 2.177704 3.248181 3.469383 2.982617 2.125363 6 7 8 9 10 6 C 0.000000 7 H 2.202394 0.000000 8 H 3.522872 2.438548 0.000000 9 H 3.996355 4.244351 2.495798 0.000000 10 H 3.491021 4.862891 4.276566 2.474654 0.000000 11 H 2.205657 4.128411 4.879603 4.282960 2.501000 12 H 1.108341 2.337215 4.214798 4.945236 4.311590 13 C 4.719296 4.717601 3.987400 3.459004 3.600912 14 C 2.776453 3.153560 3.669634 3.813437 3.313747 15 C 3.045117 2.475958 2.579707 3.404299 3.848749 16 H 4.967058 5.161879 4.020249 2.841363 3.093474 17 H 2.715760 3.421815 4.493499 4.712946 3.813470 18 H 3.127682 1.784238 2.373587 3.959350 4.689382 19 H 5.661471 5.512474 4.862029 4.480883 4.606407 20 O 3.952659 4.465474 4.412511 3.880841 3.138638 21 O 4.290163 3.673198 2.850242 3.232776 4.089749 22 H 2.180322 1.788394 2.593916 3.938842 4.625254 23 H 1.111227 2.962057 4.196903 4.496766 3.849282 11 12 13 14 15 11 H 0.000000 12 H 2.481744 0.000000 13 C 4.277074 5.035061 0.000000 14 C 2.587258 2.818552 2.309022 0.000000 15 C 3.640472 3.234178 2.298153 1.378209 0.000000 16 H 4.413815 5.484326 1.097851 2.980610 2.961889 17 H 2.302882 2.394677 3.244606 1.073038 2.266990 18 H 4.275911 3.191137 3.288347 2.242674 1.080887 19 H 5.142090 5.844318 1.096701 3.042620 3.038935 20 O 3.091526 4.113407 1.458200 1.414347 2.277836 21 O 4.565879 4.604244 1.459513 2.287703 1.408049 22 H 4.256125 2.855441 5.620002 4.202080 3.705209 23 H 2.596812 1.761207 5.704314 3.831963 4.127529 16 17 18 19 20 16 H 0.000000 17 H 3.936171 0.000000 18 H 3.945130 2.851062 0.000000 19 H 1.868419 3.828145 3.911789 0.000000 20 O 2.084012 2.056811 3.322791 2.081898 0.000000 21 O 2.089270 3.308022 2.111095 2.075808 2.336738 22 H 5.745340 4.492183 3.315460 6.583706 5.366444 23 H 5.831630 3.690193 4.165715 6.683232 4.912058 21 22 23 21 O 0.000000 22 H 4.725692 0.000000 23 H 5.321273 2.287489 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.992874 0.898894 -0.559284 2 6 0 0.965408 1.337496 0.463238 3 6 0 0.622744 0.553247 1.528050 4 6 0 0.693028 -0.869980 1.377830 5 6 0 1.109607 -1.376925 0.177189 6 6 0 2.111099 -0.633294 -0.676894 7 1 0 1.680593 1.352254 -1.527072 8 1 0 0.732723 2.403340 0.458697 9 1 0 0.121894 0.960221 2.401195 10 1 0 0.238482 -1.497814 2.139689 11 1 0 1.021562 -2.442136 -0.039770 12 1 0 2.042141 -0.947209 -1.737612 13 6 0 -2.459628 0.019427 0.299920 14 6 0 -0.651453 -0.690226 -0.948471 15 6 0 -0.622976 0.687134 -0.909370 16 1 0 -2.358262 0.008505 1.393028 17 1 0 -0.299855 -1.436111 -1.635088 18 1 0 -0.102834 1.406064 -1.526548 19 1 0 -3.480346 0.041856 -0.100560 20 8 0 -1.782260 -1.154850 -0.237290 21 8 0 -1.749928 1.181633 -0.225228 22 1 0 2.972915 1.331947 -0.291012 23 1 0 3.124267 -0.949816 -0.348063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400502 1.0649120 0.9789986 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.3163655459 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.017246 -0.004143 0.003057 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505481169728E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 0.004175177 0.001080278 -0.002799651 2 6 0.002788816 -0.004274263 0.022021178 3 6 -0.000529259 0.001103304 -0.001105882 4 6 -0.000059573 -0.000490698 -0.000219965 5 6 -0.003998668 0.005001480 0.019935892 6 6 0.000088423 0.000004131 -0.002138848 7 1 -0.006858324 -0.001474151 0.004395151 8 1 -0.000124694 0.000142629 0.001000367 9 1 0.000271836 -0.000405404 0.000124215 10 1 -0.000551171 -0.000087478 -0.000208528 11 1 0.000450726 -0.000261730 -0.000302121 12 1 0.001288816 -0.000193855 0.000533266 13 6 -0.003287267 -0.001278624 0.001564724 14 6 0.006170371 -0.004189102 -0.020044507 15 6 -0.005342934 0.006050311 -0.019803491 16 1 -0.000414527 -0.000330637 -0.000248153 17 1 0.000385593 -0.000973656 0.001099556 18 1 0.005595292 0.001556865 -0.006891370 19 1 0.000112183 0.000308935 0.000153070 20 8 0.001318376 -0.001871364 0.000486410 21 8 -0.001760394 0.001341633 0.001363409 22 1 -0.000034873 -0.000819754 0.000715007 23 1 0.000316074 0.000061149 0.000370271 ------------------------------------------------------------------- Cartesian Forces: Max 0.022021178 RMS 0.005494742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020277111 RMS 0.002845747 Search for a local minimum. Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.19D-03 DEPred=-1.96D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.9276D+00 1.2599D+00 Trust test= 1.12D+00 RLast= 4.20D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00633 0.01061 0.01453 0.02183 Eigenvalues --- 0.02237 0.02266 0.02305 0.02314 0.02521 Eigenvalues --- 0.02727 0.03843 0.04673 0.06022 0.06219 Eigenvalues --- 0.06853 0.07375 0.07818 0.08210 0.09555 Eigenvalues --- 0.10214 0.11114 0.11306 0.11544 0.12147 Eigenvalues --- 0.13775 0.14951 0.15177 0.15642 0.15773 Eigenvalues --- 0.16916 0.20020 0.20902 0.21871 0.22286 Eigenvalues --- 0.24011 0.25571 0.28606 0.29469 0.31693 Eigenvalues --- 0.31914 0.31927 0.33465 0.33695 0.33718 Eigenvalues --- 0.33750 0.34073 0.34649 0.36836 0.37235 Eigenvalues --- 0.37325 0.39999 0.41152 0.43287 0.44098 Eigenvalues --- 0.45249 0.45850 0.47915 0.52626 0.60628 Eigenvalues --- 2.055141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37294660D-03 EMin= 2.82290382D-03 Quartic linear search produced a step of 0.32899. Iteration 1 RMS(Cart)= 0.03095078 RMS(Int)= 0.00059439 Iteration 2 RMS(Cart)= 0.00074571 RMS(Int)= 0.00025252 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00025252 Iteration 1 RMS(Cart)= 0.00014113 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00002114 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00002467 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00022 -0.00041 0.00231 0.00209 2.86402 R2 2.91252 -0.00018 0.00097 0.00242 0.00344 2.91595 R3 2.10403 0.00387 -0.00502 0.00481 -0.00014 2.10389 R4 2.08726 0.00103 0.00347 0.00669 0.01015 2.09741 R5 2.58160 0.00007 0.00280 0.00144 0.00418 2.58577 R6 2.06161 -0.00036 -0.00188 -0.00238 -0.00426 2.05735 R7 4.15309 0.02028 0.00000 0.00000 0.00000 4.15309 R8 2.70771 -0.00075 -0.00191 -0.00420 -0.00629 2.70142 R9 2.05178 0.00026 0.00073 0.00084 0.00157 2.05334 R10 2.58559 -0.00134 0.00482 -0.00448 0.00022 2.58581 R11 2.05383 -0.00037 0.00137 -0.00129 0.00008 2.05391 R12 2.85682 -0.00024 -0.00090 0.00057 -0.00034 2.85648 R13 2.06101 -0.00040 -0.00031 -0.00250 -0.00281 2.05820 R14 4.15740 0.01785 0.00000 0.00000 0.00000 4.15740 R15 2.09446 -0.00132 -0.00287 -0.00532 -0.00818 2.08628 R16 2.09991 0.00020 0.00175 0.00318 0.00493 2.10484 R17 3.37172 0.00565 0.06248 0.10893 0.17153 3.54325 R18 2.07464 -0.00054 0.00089 -0.00212 -0.00122 2.07342 R19 2.07246 -0.00008 0.00078 -0.00064 0.00015 2.07261 R20 2.75560 -0.00273 0.00345 -0.01173 -0.00833 2.74727 R21 2.75808 -0.00218 0.00288 -0.00968 -0.00691 2.75117 R22 2.60444 -0.00248 0.00126 -0.00623 -0.00474 2.59969 R23 2.02775 -0.00084 0.00205 -0.00182 0.00023 2.02798 R24 2.67273 -0.00210 0.00318 -0.00870 -0.00544 2.66729 R25 2.04258 -0.00340 -0.00026 -0.01279 -0.01288 2.02970 R26 2.66083 -0.00324 0.00285 -0.01157 -0.00873 2.65209 A1 1.97303 -0.00174 0.00159 -0.00781 -0.00671 1.96631 A2 1.85320 0.00334 0.00654 0.04273 0.04916 1.90236 A3 1.90121 -0.00046 -0.00579 -0.00708 -0.01355 1.88766 A4 1.93904 -0.00019 0.01240 -0.00334 0.00785 1.94690 A5 1.91797 0.00053 -0.01113 -0.00965 -0.02081 1.89715 A6 1.87584 -0.00144 -0.00293 -0.01396 -0.01637 1.85947 A7 2.12960 0.00098 -0.00429 -0.00308 -0.00718 2.12242 A8 2.00957 -0.00046 0.00503 0.00026 0.00504 2.01461 A9 2.10668 -0.00053 0.00148 -0.00395 -0.00262 2.10406 A10 2.06711 0.00023 0.00137 0.00152 0.00266 2.06978 A11 2.12626 -0.00050 -0.00136 -0.00353 -0.00477 2.12150 A12 2.07059 0.00035 -0.00043 0.00331 0.00296 2.07355 A13 2.06571 -0.00023 -0.00010 -0.00375 -0.00414 2.06157 A14 2.07120 0.00065 0.00001 0.00495 0.00510 2.07630 A15 2.12754 -0.00038 0.00070 -0.00241 -0.00159 2.12595 A16 2.11204 -0.00005 -0.00495 -0.00685 -0.01197 2.10007 A17 2.10814 -0.00026 0.00217 -0.00024 0.00194 2.11008 A18 2.00592 0.00042 0.00542 0.00627 0.01176 2.01767 A19 1.97695 0.00135 -0.00034 0.00200 0.00137 1.97833 A20 1.92818 -0.00081 0.00715 0.00256 0.00956 1.93774 A21 1.90766 -0.00026 -0.00908 -0.00825 -0.01741 1.89025 A22 1.93922 0.00029 0.00401 0.00771 0.01152 1.95074 A23 1.87205 -0.00112 -0.00438 -0.00957 -0.01413 1.85792 A24 1.83305 0.00047 0.00242 0.00501 0.00763 1.84068 A25 1.86750 0.00342 -0.02224 -0.02120 -0.04339 1.82411 A26 2.03726 -0.00003 -0.00345 -0.00405 -0.00751 2.02975 A27 1.89222 -0.00013 -0.00007 -0.00047 -0.00049 1.89173 A28 1.89788 -0.00042 0.00211 -0.00136 0.00087 1.89875 A29 1.89049 -0.00034 0.00096 -0.00074 0.00035 1.89085 A30 1.88062 0.00013 0.00030 0.00200 0.00238 1.88300 A31 1.85753 0.00090 0.00047 0.00557 0.00556 1.86308 A32 2.35473 -0.00078 -0.00578 -0.01233 -0.01816 2.33657 A33 1.90769 0.00029 0.00019 0.00265 0.00254 1.91024 A34 1.93412 0.00087 0.00174 0.00313 0.00467 1.93879 A35 2.28957 -0.00060 -0.00089 -0.00273 -0.00372 2.28586 A36 1.92647 0.00044 0.00091 -0.00035 0.00031 1.92679 A37 2.01417 0.00041 0.00020 -0.00664 -0.00646 2.00771 A38 2.05004 -0.00636 -0.00459 -0.04086 -0.04594 2.00409 A39 1.86722 -0.00094 -0.00033 -0.00264 -0.00331 1.86391 A40 1.85913 -0.00071 -0.00024 0.00083 0.00002 1.85915 D1 0.45882 -0.00088 -0.00200 0.00822 0.00626 0.46508 D2 -2.97134 -0.00098 0.00643 -0.01791 -0.01143 -2.98277 D3 2.58913 0.00011 0.01839 0.02852 0.04680 2.63593 D4 -0.84103 0.00001 0.02682 0.00239 0.02912 -0.81191 D5 -1.67862 -0.00006 0.01564 0.03099 0.04638 -1.63224 D6 1.17440 -0.00016 0.02407 0.00486 0.02870 1.20310 D7 0.07286 0.00047 0.01104 0.01034 0.02150 0.09436 D8 2.26125 0.00123 0.02155 0.02414 0.04576 2.30701 D9 -2.01329 0.00119 0.02340 0.02687 0.05017 -1.96311 D10 -2.00858 -0.00250 -0.00649 -0.03678 -0.04322 -2.05180 D11 0.17981 -0.00174 0.00402 -0.02298 -0.01897 0.16085 D12 2.18846 -0.00177 0.00587 -0.02025 -0.01455 2.17391 D13 2.20093 -0.00094 -0.00377 -0.01120 -0.01473 2.18620 D14 -1.89387 -0.00017 0.00674 0.00261 0.00953 -1.88433 D15 0.11478 -0.00021 0.00859 0.00534 0.01395 0.12873 D16 -0.57940 -0.00070 0.00790 -0.01071 -0.00435 -0.58375 D17 1.57240 -0.00077 0.02072 0.00555 0.02609 1.59849 D18 -2.61196 -0.00114 0.01269 -0.01703 -0.00488 -2.61684 D19 -0.52763 0.00041 -0.00646 -0.01560 -0.02220 -0.54984 D20 2.82625 -0.00006 -0.00410 -0.02312 -0.02727 2.79898 D21 2.91826 0.00049 -0.01587 0.01127 -0.00481 2.91345 D22 -0.01104 0.00002 -0.01352 0.00375 -0.00987 -0.02092 D23 0.00812 -0.00017 0.00456 -0.00156 0.00297 0.01109 D24 -2.93074 -0.00029 0.00125 0.00524 0.00649 -2.92425 D25 2.94430 0.00018 0.00216 0.00488 0.00694 2.95124 D26 0.00544 0.00006 -0.00115 0.01168 0.01046 0.01590 D27 0.55364 -0.00066 0.00606 0.02174 0.02780 0.58144 D28 -2.96255 -0.00023 0.01532 0.02043 0.03570 -2.92684 D29 -2.79757 -0.00040 0.00939 0.01560 0.02497 -2.77260 D30 -0.03057 0.00002 0.01865 0.01430 0.03287 0.00230 D31 -0.57157 0.00010 -0.01382 -0.02679 -0.04076 -0.61233 D32 -2.75402 -0.00008 -0.02611 -0.03790 -0.06409 -2.81811 D33 1.53486 -0.00016 -0.02863 -0.04243 -0.07102 1.46384 D34 2.92400 -0.00017 -0.02205 -0.02444 -0.04660 2.87740 D35 0.74155 -0.00035 -0.03434 -0.03554 -0.06994 0.67161 D36 -1.25275 -0.00043 -0.03685 -0.04008 -0.07687 -1.32962 D37 -0.44209 -0.00450 -0.03048 0.04546 0.01489 -0.42719 D38 -1.95228 0.00007 -0.00809 -0.04502 -0.05300 -2.00529 D39 2.10464 0.00043 -0.00437 -0.03914 -0.04354 2.06110 D40 0.08664 -0.00001 -0.00542 -0.04393 -0.04932 0.03732 D41 1.92516 -0.00006 0.00853 0.05130 0.05983 1.98499 D42 -2.13463 -0.00029 0.00584 0.04669 0.05264 -2.08199 D43 -0.10998 -0.00018 0.00732 0.04960 0.05702 -0.05296 D44 -0.16604 0.00002 -0.00745 0.02881 0.02137 -0.14467 D45 2.60761 0.00100 -0.00658 -0.00499 -0.01137 2.59624 D46 -2.81474 -0.00130 0.00239 0.04428 0.04655 -2.76818 D47 -0.04109 -0.00032 0.00326 0.01048 0.01382 -0.02727 D48 -0.03044 0.00020 0.00149 0.02171 0.02309 -0.00735 D49 -2.80540 -0.00032 0.01087 0.03795 0.04905 -2.75635 D50 -1.08280 -0.00146 0.03532 -0.07115 -0.03531 -1.11811 D51 2.44134 -0.00247 0.03431 -0.03709 -0.00252 2.43882 D52 0.09496 0.00026 -0.00662 -0.03822 -0.04482 0.05014 D53 2.93219 0.00083 -0.00619 -0.06552 -0.07151 2.86068 Item Value Threshold Converged? Maximum Force 0.007412 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.125416 0.001800 NO RMS Displacement 0.030883 0.001200 NO Predicted change in Energy=-8.594934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581605 -0.539121 -1.515195 2 6 0 -0.089591 -0.310770 -1.651972 3 6 0 0.503966 0.838206 -1.204894 4 6 0 -0.246980 2.054127 -1.239111 5 6 0 -1.531940 2.005590 -1.706983 6 6 0 -2.383360 0.778628 -1.473456 7 1 0 -1.924408 -1.200317 -2.342727 8 1 0 0.504547 -1.203283 -1.840903 9 1 0 1.571573 0.887534 -1.008818 10 1 0 0.270697 2.997010 -1.083251 11 1 0 -2.076939 2.919152 -1.940735 12 1 0 -3.244404 0.740398 -2.163371 13 6 0 1.169315 1.764538 -4.414029 14 6 0 -1.024058 1.479701 -3.781953 15 6 0 -0.414901 0.246565 -3.752813 16 1 0 1.898084 2.126895 -3.678195 17 1 0 -2.029698 1.808469 -3.961587 18 1 0 -0.827929 -0.744075 -3.793670 19 1 0 1.444956 1.881539 -5.469139 20 8 0 -0.090056 2.455721 -4.190939 21 8 0 0.920741 0.350811 -4.170901 22 1 0 -1.761310 -1.095019 -0.571496 23 1 0 -2.822798 0.888631 -0.455900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515572 0.000000 3 C 2.518516 1.368332 0.000000 4 C 2.929571 2.405819 1.429530 0.000000 5 C 2.552412 2.729271 2.399957 1.368351 0.000000 6 C 1.543055 2.545591 2.900401 2.499187 1.511584 7 H 1.113330 2.152903 3.368566 3.824022 3.291814 8 H 2.213419 1.088703 2.138267 3.396715 3.802904 9 H 3.497756 2.146869 1.086583 2.172811 3.371836 10 H 4.015199 3.375597 2.174775 1.086880 2.149757 11 H 3.519388 3.803331 3.396008 2.142264 1.089155 12 H 2.195951 3.364421 3.870209 3.400690 2.177506 13 C 4.612770 3.677051 3.405779 3.488533 3.831838 14 C 3.086210 2.935274 3.063920 2.720269 2.200000 15 C 2.642997 2.197722 2.772408 3.100674 2.920165 16 H 4.888195 3.741476 3.117933 3.248958 3.957961 17 H 3.420059 3.686396 3.867845 3.263481 2.317295 18 H 2.408627 2.306462 3.313505 3.833172 3.522861 19 H 5.536546 4.661740 4.489743 4.559120 4.799074 20 O 4.284088 3.754974 3.447562 2.983152 2.907178 21 O 3.755861 2.793468 3.034543 3.586120 3.850303 22 H 1.109902 2.139420 3.044671 3.557531 3.309942 23 H 2.168212 3.215520 3.410410 2.933708 2.116393 6 7 8 9 10 6 C 0.000000 7 H 2.209637 0.000000 8 H 3.521789 2.480253 0.000000 9 H 3.983622 4.284894 2.490468 0.000000 10 H 3.481019 4.901257 4.274480 2.479456 0.000000 11 H 2.212257 4.141846 4.865029 4.278735 2.500547 12 H 1.104011 2.353918 4.235152 4.954621 4.314497 13 C 4.715982 4.759388 3.983824 3.539267 3.663412 14 C 2.769180 3.172459 3.647288 3.844247 3.355832 15 C 3.058331 2.521987 2.569600 3.447670 3.893784 16 H 5.000946 5.240731 4.050639 2.961114 3.184215 17 H 2.715960 3.418272 4.471057 4.747222 3.871597 18 H 3.181412 1.875009 2.408249 4.021835 4.748585 19 H 5.642508 5.533977 4.854337 4.571492 4.675380 20 O 3.931488 4.488580 4.389138 3.917411 3.175038 21 O 4.286761 3.720631 2.831486 3.272678 4.118071 22 H 2.170491 1.781838 2.599465 3.902547 4.597351 23 H 1.113834 2.954814 4.167201 4.429020 3.795858 11 12 13 14 15 11 H 0.000000 12 H 2.481836 0.000000 13 C 4.241283 5.059173 0.000000 14 C 2.563330 2.845401 2.300334 0.000000 15 C 3.631627 3.282725 2.291547 1.375698 0.000000 16 H 4.409903 5.537350 1.097205 2.994752 2.981796 17 H 2.306445 2.418650 3.231148 1.073158 2.256258 18 H 4.290993 3.271221 3.266031 2.232438 1.074070 19 H 5.092153 5.849820 1.096779 3.017301 3.012969 20 O 3.037415 4.123503 1.453794 1.411470 2.275489 21 O 4.533884 4.640085 1.455859 2.282087 1.403427 22 H 4.252999 2.846469 5.615219 4.180879 3.705866 23 H 2.623748 1.764987 5.689548 3.827199 4.132777 16 17 18 19 20 16 H 0.000000 17 H 3.950845 0.000000 18 H 3.960675 2.826292 0.000000 19 H 1.863600 3.788308 3.855781 0.000000 20 O 2.079358 2.057608 3.307714 2.078398 0.000000 21 O 2.086248 3.297526 2.097361 2.074452 2.335114 22 H 5.781303 4.471576 3.372946 6.567110 5.338652 23 H 5.848351 3.710114 4.217338 6.658239 4.886120 21 22 23 21 O 0.000000 22 H 4.715881 0.000000 23 H 5.301374 2.252773 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.969636 0.914803 -0.571642 2 6 0 0.957434 1.326561 0.478531 3 6 0 0.660167 0.519992 1.543149 4 6 0 0.730373 -0.897077 1.368385 5 6 0 1.105770 -1.378013 0.143574 6 6 0 2.100310 -0.617083 -0.703042 7 1 0 1.697023 1.386723 -1.542454 8 1 0 0.714819 2.387597 0.503318 9 1 0 0.195713 0.914180 2.442905 10 1 0 0.304681 -1.543247 2.131641 11 1 0 0.985530 -2.431731 -0.104376 12 1 0 2.060090 -0.928698 -1.761398 13 6 0 -2.466804 -0.001141 0.298238 14 6 0 -0.656644 -0.659001 -0.959568 15 6 0 -0.645954 0.715116 -0.894519 16 1 0 -2.403391 -0.039963 1.392921 17 1 0 -0.316406 -1.371916 -1.685971 18 1 0 -0.176964 1.446403 -1.526100 19 1 0 -3.476494 0.021782 -0.129459 20 8 0 -1.766950 -1.154796 -0.242872 21 8 0 -1.755439 1.179187 -0.171133 22 1 0 2.956608 1.332686 -0.283298 23 1 0 3.112172 -0.913881 -0.344330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9347728 1.0632414 0.9802407 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1919545734 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.010339 -0.004472 -0.001840 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581036592791E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9998 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 0.002876828 0.000541083 0.000962129 2 6 -0.000892645 -0.005127109 0.018644359 3 6 0.000634001 -0.000651877 -0.001466199 4 6 0.000893530 0.000547467 -0.001456329 5 6 -0.005300860 0.003843089 0.016355120 6 6 0.000915777 0.000092171 0.000426907 7 1 -0.002813167 0.001168721 0.004057269 8 1 -0.000000954 -0.000723946 0.000531272 9 1 0.000014939 -0.000143211 -0.000297141 10 1 -0.000183691 -0.000225679 -0.000405101 11 1 -0.000365110 -0.000014490 0.000599609 12 1 0.000777806 -0.000226993 -0.000677195 13 6 0.001033016 0.000873030 0.001183020 14 6 0.001349677 -0.000883743 -0.018923753 15 6 -0.004654533 0.003714666 -0.016177299 16 1 -0.000118073 -0.000439514 0.000400277 17 1 -0.000003402 -0.000157706 0.002077424 18 1 0.004406806 -0.001503724 -0.003863475 19 1 0.000306888 0.000284382 -0.000399972 20 8 0.000188773 0.000208881 0.000081666 21 8 0.001288895 -0.000502767 -0.000298356 22 1 0.000484348 -0.000907643 -0.000783064 23 1 -0.000838849 0.000234910 -0.000571168 ------------------------------------------------------------------- Cartesian Forces: Max 0.018923753 RMS 0.004564977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016259161 RMS 0.002341751 Search for a local minimum. Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.56D-04 DEPred=-8.59D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.9276D+00 1.0153D+00 Trust test= 8.79D-01 RLast= 3.38D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00581 0.01161 0.01511 0.02183 Eigenvalues --- 0.02236 0.02238 0.02316 0.02324 0.02548 Eigenvalues --- 0.02958 0.03199 0.04753 0.05943 0.06268 Eigenvalues --- 0.06901 0.07316 0.07894 0.08287 0.09479 Eigenvalues --- 0.10188 0.11164 0.11258 0.11549 0.12276 Eigenvalues --- 0.13618 0.14911 0.15131 0.15637 0.15722 Eigenvalues --- 0.17063 0.19535 0.20454 0.21842 0.22209 Eigenvalues --- 0.23938 0.25776 0.28619 0.29430 0.31815 Eigenvalues --- 0.31900 0.31932 0.33480 0.33706 0.33717 Eigenvalues --- 0.33773 0.34223 0.34679 0.36937 0.37231 Eigenvalues --- 0.37291 0.39625 0.41563 0.42557 0.44457 Eigenvalues --- 0.45665 0.46025 0.47960 0.52609 0.65548 Eigenvalues --- 2.019571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23613995D-03 EMin= 3.33187970D-03 Quartic linear search produced a step of -0.06567. Iteration 1 RMS(Cart)= 0.04505749 RMS(Int)= 0.00169901 Iteration 2 RMS(Cart)= 0.00337858 RMS(Int)= 0.00040532 Iteration 3 RMS(Cart)= 0.00002616 RMS(Int)= 0.00040527 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00040527 Iteration 1 RMS(Cart)= 0.00021831 RMS(Int)= 0.00003482 Iteration 2 RMS(Cart)= 0.00003100 RMS(Int)= 0.00003689 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00003751 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86402 -0.00359 -0.00014 -0.01048 -0.01068 2.85334 R2 2.91595 -0.00032 -0.00023 0.00515 0.00466 2.92061 R3 2.10389 -0.00005 0.00001 -0.01606 -0.01633 2.08756 R4 2.09741 -0.00029 -0.00067 0.00965 0.00899 2.10640 R5 2.58577 -0.00055 -0.00027 -0.00235 -0.00284 2.58294 R6 2.05735 0.00050 0.00028 -0.00213 -0.00185 2.05550 R7 4.15309 0.01626 0.00000 0.00000 0.00000 4.15309 R8 2.70142 0.00107 0.00041 -0.00072 -0.00037 2.70105 R9 2.05334 -0.00005 -0.00010 0.00130 0.00120 2.05454 R10 2.58581 0.00064 -0.00001 -0.00304 -0.00289 2.58292 R11 2.05391 -0.00034 -0.00001 -0.00086 -0.00087 2.05304 R12 2.85648 -0.00090 0.00002 -0.00257 -0.00239 2.85409 R13 2.05820 0.00004 0.00018 -0.00268 -0.00249 2.05571 R14 4.15740 0.01547 0.00000 0.00000 0.00000 4.15740 R15 2.08628 -0.00018 0.00054 -0.00463 -0.00409 2.08219 R16 2.10484 -0.00017 -0.00032 0.00568 0.00536 2.11020 R17 3.54325 0.00630 -0.01126 0.14727 0.13579 3.67905 R18 2.07342 0.00004 0.00008 -0.00087 -0.00079 2.07263 R19 2.07261 0.00049 -0.00001 0.00139 0.00138 2.07399 R20 2.74727 0.00069 0.00055 -0.00318 -0.00261 2.74466 R21 2.75117 0.00071 0.00045 -0.00174 -0.00130 2.74988 R22 2.59969 0.00307 0.00031 0.00870 0.00930 2.60899 R23 2.02798 -0.00039 -0.00001 -0.00068 -0.00070 2.02728 R24 2.66729 0.00061 0.00036 -0.00149 -0.00111 2.66618 R25 2.02970 0.00171 0.00085 0.01026 0.01143 2.04113 R26 2.65209 0.00149 0.00057 -0.00019 0.00037 2.65246 A1 1.96631 0.00088 0.00044 0.00398 0.00461 1.97092 A2 1.90236 -0.00075 -0.00323 0.02331 0.02051 1.92287 A3 1.88766 -0.00062 0.00089 -0.00949 -0.00903 1.87863 A4 1.94690 -0.00004 -0.00052 -0.00779 -0.00943 1.93747 A5 1.89715 0.00044 0.00137 -0.00531 -0.00342 1.89374 A6 1.85947 0.00002 0.00107 -0.00563 -0.00415 1.85532 A7 2.12242 0.00096 0.00047 0.00187 0.00241 2.12483 A8 2.01461 -0.00074 -0.00033 0.00142 0.00100 2.01561 A9 2.10406 0.00000 0.00017 -0.00284 -0.00260 2.10146 A10 2.06978 -0.00047 -0.00017 0.00174 0.00125 2.07103 A11 2.12150 0.00000 0.00031 -0.00556 -0.00511 2.11639 A12 2.07355 0.00051 -0.00019 0.00519 0.00511 2.07866 A13 2.06157 -0.00031 0.00027 0.00027 0.00063 2.06220 A14 2.07630 0.00039 -0.00033 0.00511 0.00471 2.08101 A15 2.12595 -0.00002 0.00010 -0.00504 -0.00497 2.12098 A16 2.10007 0.00031 0.00079 0.00191 0.00270 2.10277 A17 2.11008 0.00028 -0.00013 -0.00127 -0.00154 2.10854 A18 2.01767 -0.00032 -0.00077 0.00624 0.00534 2.02301 A19 1.97833 -0.00036 -0.00009 -0.00415 -0.00459 1.97373 A20 1.93774 0.00005 -0.00063 0.00332 0.00273 1.94047 A21 1.89025 0.00024 0.00114 -0.00392 -0.00260 1.88765 A22 1.95074 -0.00022 -0.00076 0.00361 0.00288 1.95361 A23 1.85792 0.00040 0.00093 -0.00218 -0.00103 1.85689 A24 1.84068 -0.00007 -0.00050 0.00329 0.00274 1.84342 A25 1.82411 0.00201 0.00285 -0.03828 -0.03730 1.78681 A26 2.02975 0.00011 0.00049 -0.00962 -0.00913 2.02062 A27 1.89173 0.00024 0.00003 0.00466 0.00468 1.89640 A28 1.89875 -0.00052 -0.00006 0.00107 0.00100 1.89975 A29 1.89085 -0.00017 -0.00002 0.00072 0.00075 1.89159 A30 1.88300 0.00022 -0.00016 0.00294 0.00284 1.88583 A31 1.86308 0.00013 -0.00036 0.00098 0.00051 1.86360 A32 2.33657 0.00033 0.00119 -0.00558 -0.00459 2.33198 A33 1.91024 -0.00039 -0.00017 0.00186 0.00147 1.91171 A34 1.93879 0.00085 -0.00031 0.01685 0.01652 1.95532 A35 2.28586 0.00065 0.00024 0.01276 0.01306 2.29892 A36 1.92679 -0.00060 -0.00002 -0.00604 -0.00601 1.92078 A37 2.00771 0.00033 0.00042 -0.00606 -0.00559 2.00212 A38 2.00409 -0.00168 0.00302 -0.03452 -0.03363 1.97046 A39 1.86391 0.00055 0.00022 -0.00092 -0.00081 1.86310 A40 1.85915 0.00027 0.00000 0.00249 0.00230 1.86145 D1 0.46508 -0.00082 -0.00041 -0.01707 -0.01738 0.44770 D2 -2.98277 -0.00006 0.00075 -0.01601 -0.01500 -2.99777 D3 2.63593 -0.00080 -0.00307 -0.00705 -0.01084 2.62509 D4 -0.81191 -0.00004 -0.00191 -0.00599 -0.00846 -0.82037 D5 -1.63224 -0.00150 -0.00305 -0.00651 -0.00989 -1.64213 D6 1.20310 -0.00075 -0.00188 -0.00545 -0.00751 1.19559 D7 0.09436 0.00022 -0.00141 0.01335 0.01217 0.10653 D8 2.30701 -0.00032 -0.00300 0.01765 0.01463 2.32163 D9 -1.96311 -0.00023 -0.00329 0.02116 0.01790 -1.94521 D10 -2.05180 0.00057 0.00284 -0.01434 -0.01110 -2.06290 D11 0.16085 0.00004 0.00125 -0.01004 -0.00864 0.15221 D12 2.17391 0.00012 0.00096 -0.00653 -0.00536 2.16855 D13 2.18620 0.00030 0.00097 0.00037 0.00144 2.18764 D14 -1.88433 -0.00024 -0.00063 0.00467 0.00390 -1.88044 D15 0.12873 -0.00015 -0.00092 0.00818 0.00717 0.13590 D16 -0.58375 -0.00135 0.00029 0.05827 0.05736 -0.52640 D17 1.59849 -0.00078 -0.00171 0.07481 0.07157 1.67006 D18 -2.61684 -0.00026 0.00032 0.06065 0.05986 -2.55699 D19 -0.54984 0.00097 0.00146 0.00802 0.00925 -0.54059 D20 2.79898 0.00070 0.00179 -0.00031 0.00151 2.80049 D21 2.91345 0.00029 0.00032 0.00612 0.00608 2.91953 D22 -0.02092 0.00002 0.00065 -0.00221 -0.00166 -0.02258 D23 0.01109 0.00004 -0.00019 0.00417 0.00411 0.01520 D24 -2.92425 -0.00024 -0.00043 0.00303 0.00277 -2.92148 D25 2.95124 0.00024 -0.00046 0.01097 0.01045 2.96169 D26 0.01590 -0.00003 -0.00069 0.00984 0.00912 0.02502 D27 0.58144 -0.00119 -0.00183 -0.00554 -0.00715 0.57428 D28 -2.92684 -0.00038 -0.00234 0.01768 0.01535 -2.91150 D29 -2.77260 -0.00085 -0.00164 -0.00309 -0.00456 -2.77716 D30 0.00230 -0.00004 -0.00216 0.02013 0.01794 0.02024 D31 -0.61233 0.00089 0.00268 -0.00354 -0.00115 -0.61348 D32 -2.81811 0.00129 0.00421 -0.00769 -0.00351 -2.82162 D33 1.46384 0.00125 0.00466 -0.01219 -0.00764 1.45620 D34 2.87740 0.00001 0.00306 -0.02413 -0.02123 2.85617 D35 0.67161 0.00041 0.00459 -0.02827 -0.02359 0.64802 D36 -1.32962 0.00037 0.00505 -0.03278 -0.02772 -1.35734 D37 -0.42719 -0.00506 -0.00098 -0.12327 -0.12333 -0.55052 D38 -2.00529 0.00049 0.00348 0.02700 0.03047 -1.97481 D39 2.06110 0.00031 0.00286 0.03542 0.03825 2.09935 D40 0.03732 0.00007 0.00324 0.03113 0.03430 0.07162 D41 1.98499 -0.00036 -0.00393 -0.02365 -0.02758 1.95741 D42 -2.08199 -0.00042 -0.00346 -0.03296 -0.03639 -2.11838 D43 -0.05296 -0.00045 -0.00374 -0.03018 -0.03385 -0.08682 D44 -0.14467 0.00035 -0.00140 0.04024 0.03852 -0.10615 D45 2.59624 0.00152 0.00075 0.03991 0.04074 2.63698 D46 -2.76818 -0.00180 -0.00306 0.00217 -0.00114 -2.76933 D47 -0.02727 -0.00063 -0.00091 0.00184 0.00108 -0.02620 D48 -0.00735 0.00034 -0.00152 -0.02080 -0.02234 -0.02969 D49 -2.75635 -0.00122 -0.00322 -0.04354 -0.04712 -2.80347 D50 -1.11811 -0.00154 0.00232 0.10500 0.10841 -1.00969 D51 2.43882 -0.00259 0.00017 0.10509 0.10594 2.54476 D52 0.05014 0.00066 0.00294 0.01790 0.02065 0.07079 D53 2.86068 0.00175 0.00470 0.02241 0.02723 2.88791 Item Value Threshold Converged? Maximum Force 0.005606 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.183512 0.001800 NO RMS Displacement 0.045508 0.001200 NO Predicted change in Energy=-6.743370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603497 -0.531947 -1.515793 2 6 0 -0.111945 -0.334313 -1.642589 3 6 0 0.501661 0.807307 -1.208518 4 6 0 -0.225831 2.036775 -1.254964 5 6 0 -1.512053 2.008065 -1.716489 6 6 0 -2.385957 0.800228 -1.474649 7 1 0 -1.972019 -1.182761 -2.328793 8 1 0 0.466981 -1.238756 -1.815699 9 1 0 1.569889 0.832296 -1.007752 10 1 0 0.305697 2.973493 -1.112310 11 1 0 -2.033024 2.928228 -1.971981 12 1 0 -3.251105 0.775007 -2.156519 13 6 0 1.151259 1.814287 -4.415908 14 6 0 -1.027451 1.442505 -3.786586 15 6 0 -0.367687 0.230248 -3.751108 16 1 0 1.853706 2.202218 -3.668228 17 1 0 -2.053145 1.722878 -3.928783 18 1 0 -0.730818 -0.786710 -3.775466 19 1 0 1.446007 1.951681 -5.464133 20 8 0 -0.138791 2.450831 -4.215710 21 8 0 0.957548 0.390691 -4.184883 22 1 0 -1.791642 -1.082219 -0.564865 23 1 0 -2.813883 0.920896 -0.450309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509921 0.000000 3 C 2.513903 1.366831 0.000000 4 C 2.926487 2.405262 1.429334 0.000000 5 C 2.549569 2.729927 2.398937 1.366820 0.000000 6 C 1.545519 2.546865 2.899865 2.498691 1.510320 7 H 1.104688 2.156528 3.366672 3.816765 3.281441 8 H 2.208258 1.087722 2.134536 3.394631 3.803718 9 H 3.491366 2.143026 1.087217 2.176349 3.373886 10 H 4.011974 3.375975 2.177159 1.086422 2.145064 11 H 3.516448 3.800423 3.392021 2.138866 1.087835 12 H 2.198470 3.368834 3.870788 3.399580 2.176777 13 C 4.637258 3.728735 3.423936 3.455061 3.797057 14 C 3.063787 2.931204 3.064000 2.721188 2.200000 15 C 2.665483 2.197722 2.748368 3.084541 2.934259 16 H 4.905190 3.794864 3.134323 3.189936 3.895551 17 H 3.333008 3.636891 3.842545 3.253754 2.295290 18 H 2.435692 2.266458 3.263299 3.818378 3.558157 19 H 5.572905 4.717751 4.506844 4.529833 4.774739 20 O 4.281574 3.791925 3.486339 2.990825 2.885826 21 O 3.812381 2.851789 3.039762 3.562921 3.848090 22 H 1.114658 2.131252 3.040368 3.557545 3.309723 23 H 2.170494 3.208979 3.403030 2.930984 2.116580 6 7 8 9 10 6 C 0.000000 7 H 2.198443 0.000000 8 H 3.523213 2.493015 0.000000 9 H 3.983433 4.283773 2.481620 0.000000 10 H 3.478416 4.893084 4.273618 2.488742 0.000000 11 H 2.213659 4.126895 4.861913 4.278276 2.492127 12 H 1.101845 2.344909 4.242118 4.956302 4.309821 13 C 4.710756 4.805539 4.068218 3.571426 3.601734 14 C 2.757374 3.147918 3.647860 3.852330 3.357523 15 C 3.095247 2.567772 2.569134 3.412134 3.865500 16 H 4.975150 5.280941 4.146706 3.005890 3.086084 17 H 2.642881 3.318024 4.425769 4.738347 3.880811 18 H 3.248325 1.946869 2.340888 3.946476 4.722911 19 H 5.650290 5.598034 4.944537 4.596487 4.613324 20 O 3.909944 4.485997 4.442979 3.978723 3.178338 21 O 4.323438 3.808304 2.916982 3.265599 4.066507 22 H 2.173597 1.775975 2.586594 3.893765 4.598623 23 H 1.116671 2.943265 4.158420 4.419960 3.792516 11 12 13 14 15 11 H 0.000000 12 H 2.480753 0.000000 13 C 4.165729 5.056259 0.000000 14 C 2.551733 2.836778 2.298053 0.000000 15 C 3.635619 3.339697 2.293106 1.380620 0.000000 16 H 4.302443 5.511923 1.096789 2.981986 2.971552 17 H 2.298336 2.339763 3.242507 1.072789 2.258380 18 H 4.330018 3.378135 3.273770 2.248891 1.080121 19 H 5.025178 5.864106 1.097510 3.031735 3.031051 20 O 2.974953 4.090862 1.452411 1.410881 2.280183 21 O 4.503281 4.687720 1.455171 2.281484 1.403620 22 H 4.256986 2.848277 5.646322 4.163857 3.728587 23 H 2.637159 1.767370 5.678598 3.820230 4.166070 16 17 18 19 20 16 H 0.000000 17 H 3.944761 0.000000 18 H 3.952842 2.840789 0.000000 19 H 1.858564 3.828017 3.884449 0.000000 20 O 2.081247 2.068089 3.320539 2.078291 0.000000 21 O 2.086064 3.302208 2.098684 2.076478 2.333899 22 H 5.805770 4.387813 3.394206 6.609822 5.342568 23 H 5.812330 3.649888 4.279222 6.659400 4.865702 21 22 23 21 O 0.000000 22 H 4.778288 0.000000 23 H 5.334027 2.251793 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.993764 0.855125 -0.613401 2 6 0 1.001767 1.344575 0.414336 3 6 0 0.675423 0.597679 1.511548 4 6 0 0.703865 -0.827319 1.403991 5 6 0 1.075230 -1.376610 0.208766 6 6 0 2.092529 -0.686250 -0.668487 7 1 0 1.750058 1.272125 -1.606907 8 1 0 0.794900 2.412247 0.393822 9 1 0 0.224575 1.052711 2.390026 10 1 0 0.254120 -1.427787 2.189791 11 1 0 0.911480 -2.432778 0.006085 12 1 0 2.054819 -1.050712 -1.707626 13 6 0 -2.468256 -0.015437 0.301293 14 6 0 -0.650256 -0.655695 -0.950104 15 6 0 -0.654003 0.723637 -0.890595 16 1 0 -2.389425 -0.048113 1.394758 17 1 0 -0.263179 -1.364875 -1.655874 18 1 0 -0.184319 1.471215 -1.512836 19 1 0 -3.488324 -0.007469 -0.103585 20 8 0 -1.765800 -1.161110 -0.249602 21 8 0 -1.781129 1.171825 -0.184289 22 1 0 2.993758 1.264094 -0.339141 23 1 0 3.096595 -0.984610 -0.281466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9404649 1.0593167 0.9754633 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0585335430 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.017807 0.000543 0.004007 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650411513010E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9998 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 -0.000769901 0.001782541 0.005191656 2 6 0.001309808 -0.004923146 0.017681729 3 6 0.002108368 0.000021179 0.000297689 4 6 0.001683991 0.001052803 -0.000711355 5 6 -0.005741225 0.004064805 0.015469619 6 6 0.002106890 -0.000455387 0.003369406 7 1 -0.002511380 -0.001067540 0.000773262 8 1 0.000361238 -0.001541011 0.000593397 9 1 -0.000180955 0.000478325 -0.000390427 10 1 0.000433328 -0.000262267 -0.000244507 11 1 -0.001176237 0.000705881 0.001086574 12 1 0.000087910 -0.000427694 -0.001052612 13 6 0.001803587 0.000854752 -0.000011285 14 6 0.003859328 -0.007034125 -0.018059316 15 6 -0.008452275 0.005718699 -0.017319031 16 1 -0.000198754 -0.000286723 0.000975294 17 1 0.000797845 0.000330645 0.000056730 18 1 0.004992477 0.002354952 -0.004828531 19 1 -0.000239227 -0.000153757 -0.000257763 20 8 -0.001010434 -0.000075860 0.000319468 21 8 0.001034479 -0.001185568 0.000957267 22 1 0.000293679 -0.000064636 -0.002067268 23 1 -0.000592540 0.000113132 -0.001829995 ------------------------------------------------------------------- Cartesian Forces: Max 0.018059316 RMS 0.004764044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017414980 RMS 0.002586559 Search for a local minimum. Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -6.94D-04 DEPred=-6.74D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.9276D+00 9.0964D-01 Trust test= 1.03D+00 RLast= 3.03D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00708 0.01076 0.01525 0.02097 Eigenvalues --- 0.02184 0.02235 0.02317 0.02377 0.02519 Eigenvalues --- 0.02671 0.02963 0.04873 0.05914 0.06277 Eigenvalues --- 0.06932 0.07299 0.07778 0.08542 0.09462 Eigenvalues --- 0.10136 0.11032 0.11194 0.11543 0.12061 Eigenvalues --- 0.13840 0.15016 0.15143 0.15652 0.15742 Eigenvalues --- 0.16829 0.18799 0.20371 0.21910 0.22165 Eigenvalues --- 0.23954 0.26835 0.28615 0.29378 0.31806 Eigenvalues --- 0.31900 0.31940 0.33558 0.33707 0.33735 Eigenvalues --- 0.33766 0.34373 0.34682 0.37112 0.37253 Eigenvalues --- 0.37480 0.39301 0.41557 0.44107 0.44423 Eigenvalues --- 0.45853 0.46298 0.47977 0.53586 0.66118 Eigenvalues --- 2.029001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.69969627D-04 EMin= 3.40532548D-03 Quartic linear search produced a step of 0.10665. Iteration 1 RMS(Cart)= 0.02492872 RMS(Int)= 0.00049397 Iteration 2 RMS(Cart)= 0.00108454 RMS(Int)= 0.00015746 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00015746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015746 Iteration 1 RMS(Cart)= 0.00009905 RMS(Int)= 0.00001635 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001762 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85334 0.00070 -0.00114 -0.00391 -0.00507 2.84827 R2 2.92061 -0.00116 0.00050 0.00058 0.00097 2.92157 R3 2.08756 0.00440 -0.00174 0.00652 0.00472 2.09228 R4 2.10640 -0.00178 0.00096 0.00221 0.00317 2.10957 R5 2.58294 0.00150 -0.00030 0.00462 0.00424 2.58717 R6 2.05550 0.00138 -0.00020 0.00258 0.00239 2.05788 R7 4.15309 0.01684 0.00000 0.00000 0.00000 4.15309 R8 2.70105 0.00113 -0.00004 0.00033 0.00026 2.70131 R9 2.05454 -0.00024 0.00013 0.00021 0.00034 2.05488 R10 2.58292 0.00251 -0.00031 0.00459 0.00433 2.58725 R11 2.05304 -0.00005 -0.00009 -0.00066 -0.00075 2.05229 R12 2.85409 0.00005 -0.00025 -0.00049 -0.00068 2.85342 R13 2.05571 0.00091 -0.00027 0.00092 0.00066 2.05637 R14 4.15740 0.01741 0.00000 0.00000 0.00000 4.15740 R15 2.08219 0.00059 -0.00044 -0.00311 -0.00355 2.07864 R16 2.11020 -0.00144 0.00057 -0.00058 -0.00001 2.11019 R17 3.67905 0.00477 0.01448 0.14535 0.15981 3.83886 R18 2.07263 0.00044 -0.00008 0.00083 0.00075 2.07338 R19 2.07399 0.00016 0.00015 0.00165 0.00180 2.07580 R20 2.74466 0.00081 -0.00028 0.00016 -0.00015 2.74451 R21 2.74988 0.00027 -0.00014 -0.00104 -0.00122 2.74866 R22 2.60899 -0.00228 0.00099 -0.00495 -0.00379 2.60520 R23 2.02728 -0.00068 -0.00007 -0.00256 -0.00263 2.02464 R24 2.66618 -0.00014 -0.00012 -0.00298 -0.00307 2.66311 R25 2.04113 -0.00304 0.00122 -0.01026 -0.00888 2.03225 R26 2.65246 0.00077 0.00004 0.00212 0.00216 2.65462 A1 1.97092 0.00024 0.00049 0.00035 0.00086 1.97178 A2 1.92287 -0.00037 0.00219 0.01972 0.02217 1.94505 A3 1.87863 -0.00049 -0.00096 -0.00437 -0.00551 1.87312 A4 1.93747 0.00028 -0.00101 -0.00557 -0.00713 1.93034 A5 1.89374 0.00055 -0.00036 0.00019 0.00002 1.89376 A6 1.85532 -0.00025 -0.00044 -0.01144 -0.01174 1.84358 A7 2.12483 0.00078 0.00026 0.00347 0.00373 2.12855 A8 2.01561 -0.00077 0.00011 -0.00286 -0.00278 2.01284 A9 2.10146 0.00013 -0.00028 -0.00185 -0.00210 2.09936 A10 2.07103 -0.00081 0.00013 0.00083 0.00082 2.07184 A11 2.11639 0.00076 -0.00054 -0.00213 -0.00260 2.11379 A12 2.07866 0.00005 0.00055 0.00132 0.00193 2.08059 A13 2.06220 -0.00023 0.00007 0.00042 0.00047 2.06267 A14 2.08101 -0.00023 0.00050 0.00174 0.00222 2.08323 A15 2.12098 0.00053 -0.00053 -0.00074 -0.00127 2.11971 A16 2.10277 0.00036 0.00029 0.00090 0.00117 2.10393 A17 2.10854 0.00042 -0.00016 0.00150 0.00131 2.10986 A18 2.02301 -0.00071 0.00057 -0.00043 0.00011 2.02312 A19 1.97373 0.00031 -0.00049 0.00228 0.00161 1.97535 A20 1.94047 -0.00043 0.00029 -0.00417 -0.00385 1.93662 A21 1.88765 0.00032 -0.00028 0.00081 0.00060 1.88825 A22 1.95361 -0.00038 0.00031 -0.00223 -0.00191 1.95170 A23 1.85689 0.00032 -0.00011 0.00201 0.00200 1.85889 A24 1.84342 -0.00010 0.00029 0.00171 0.00198 1.84540 A25 1.78681 0.00197 -0.00398 -0.01675 -0.02113 1.76569 A26 2.02062 0.00062 -0.00097 -0.00320 -0.00418 2.01644 A27 1.89640 0.00007 0.00050 0.00313 0.00366 1.90006 A28 1.89975 -0.00027 0.00011 -0.00175 -0.00160 1.89815 A29 1.89159 0.00005 0.00008 0.00016 0.00033 1.89192 A30 1.88583 0.00007 0.00030 0.00223 0.00260 1.88844 A31 1.86360 -0.00065 0.00005 -0.00040 -0.00060 1.86300 A32 2.33198 0.00049 -0.00049 -0.00629 -0.00682 2.32517 A33 1.91171 0.00009 0.00016 0.00222 0.00226 1.91396 A34 1.95532 -0.00030 0.00176 0.00785 0.00965 1.96496 A35 2.29892 0.00030 0.00139 0.00141 0.00277 2.30169 A36 1.92078 0.00066 -0.00064 -0.00055 -0.00135 1.91942 A37 2.00212 -0.00053 -0.00060 -0.00969 -0.01034 1.99178 A38 1.97046 -0.00437 -0.00359 -0.05302 -0.05728 1.91319 A39 1.86310 0.00023 -0.00009 0.00135 0.00104 1.86413 A40 1.86145 -0.00035 0.00025 0.00177 0.00172 1.86316 D1 0.44770 -0.00073 -0.00185 -0.01771 -0.01955 0.42814 D2 -2.99777 -0.00022 -0.00160 -0.02256 -0.02408 -3.02185 D3 2.62509 -0.00047 -0.00116 -0.00960 -0.01099 2.61410 D4 -0.82037 0.00003 -0.00090 -0.01444 -0.01552 -0.83589 D5 -1.64213 -0.00123 -0.00105 -0.01524 -0.01643 -1.65856 D6 1.19559 -0.00073 -0.00080 -0.02008 -0.02095 1.17464 D7 0.10653 0.00057 0.00130 0.01381 0.01522 0.12175 D8 2.32163 -0.00006 0.00156 0.00919 0.01076 2.33240 D9 -1.94521 -0.00022 0.00191 0.00944 0.01139 -1.93382 D10 -2.06290 0.00066 -0.00118 -0.00820 -0.00924 -2.07214 D11 0.15221 0.00003 -0.00092 -0.01282 -0.01370 0.13851 D12 2.16855 -0.00013 -0.00057 -0.01257 -0.01308 2.15547 D13 2.18764 0.00047 0.00015 0.00869 0.00888 2.19652 D14 -1.88044 -0.00015 0.00042 0.00407 0.00442 -1.87602 D15 0.13590 -0.00032 0.00077 0.00432 0.00505 0.14095 D16 -0.52640 -0.00182 0.00612 0.01349 0.01900 -0.50740 D17 1.67006 -0.00158 0.00763 0.02445 0.03138 1.70144 D18 -2.55699 -0.00092 0.00638 0.01497 0.02092 -2.53607 D19 -0.54059 0.00068 0.00099 0.00581 0.00673 -0.53386 D20 2.80049 0.00070 0.00016 0.00551 0.00569 2.80618 D21 2.91953 0.00030 0.00065 0.01099 0.01152 2.93105 D22 -0.02258 0.00032 -0.00018 0.01070 0.01048 -0.01209 D23 0.01520 0.00026 0.00044 0.00997 0.01047 0.02567 D24 -2.92148 -0.00019 0.00030 0.00249 0.00286 -2.91862 D25 2.96169 0.00033 0.00112 0.00986 0.01096 2.97266 D26 0.02502 -0.00012 0.00097 0.00239 0.00335 0.02837 D27 0.57428 -0.00088 -0.00076 -0.01444 -0.01513 0.55915 D28 -2.91150 -0.00078 0.00164 -0.00781 -0.00616 -2.91766 D29 -2.77716 -0.00052 -0.00049 -0.00648 -0.00691 -2.78407 D30 0.02024 -0.00042 0.00191 0.00015 0.00206 0.02230 D31 -0.61348 0.00026 -0.00012 0.00078 0.00054 -0.61294 D32 -2.82162 0.00091 -0.00037 0.00643 0.00604 -2.81558 D33 1.45620 0.00104 -0.00081 0.00436 0.00350 1.45970 D34 2.85617 -0.00004 -0.00226 -0.00590 -0.00822 2.84794 D35 0.64802 0.00061 -0.00252 -0.00025 -0.00272 0.64530 D36 -1.35734 0.00074 -0.00296 -0.00232 -0.00526 -1.36261 D37 -0.55052 -0.00607 -0.01315 -0.01159 -0.02450 -0.57502 D38 -1.97481 0.00073 0.00325 -0.04055 -0.03726 -2.01208 D39 2.09935 -0.00013 0.00408 -0.03874 -0.03470 2.06464 D40 0.07162 0.00010 0.00366 -0.04122 -0.03759 0.03403 D41 1.95741 -0.00060 -0.00294 0.04841 0.04546 2.00286 D42 -2.11838 0.00004 -0.00388 0.04476 0.04094 -2.07744 D43 -0.08682 -0.00020 -0.00361 0.04585 0.04230 -0.04451 D44 -0.10615 -0.00083 0.00411 0.05063 0.05464 -0.05151 D45 2.63698 0.00038 0.00434 0.02084 0.02518 2.66216 D46 -2.76933 -0.00147 -0.00012 0.03776 0.03760 -2.73173 D47 -0.02620 -0.00025 0.00011 0.00796 0.00814 -0.01805 D48 -0.02969 0.00007 -0.00238 0.02134 0.01896 -0.01074 D49 -2.80347 -0.00062 -0.00503 0.01531 0.01015 -2.79332 D50 -1.00969 -0.00366 0.01156 -0.02144 -0.00943 -1.01912 D51 2.54476 -0.00514 0.01130 0.00769 0.01925 2.56400 D52 0.07079 0.00032 0.00220 -0.03376 -0.03167 0.03912 D53 2.88791 0.00147 0.00290 -0.05564 -0.05257 2.83534 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.094217 0.001800 NO RMS Displacement 0.025270 0.001200 NO Predicted change in Energy=-4.648289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615706 -0.528201 -1.517849 2 6 0 -0.124452 -0.344483 -1.636898 3 6 0 0.501099 0.797279 -1.213311 4 6 0 -0.214017 2.033691 -1.270649 5 6 0 -1.507129 2.012517 -1.719964 6 6 0 -2.386795 0.810959 -1.470103 7 1 0 -2.009441 -1.175876 -2.324915 8 1 0 0.446728 -1.258761 -1.790966 9 1 0 1.569811 0.811185 -1.013088 10 1 0 0.325242 2.967273 -1.139972 11 1 0 -2.023777 2.934639 -1.978632 12 1 0 -3.253191 0.790505 -2.147504 13 6 0 1.144864 1.836605 -4.409975 14 6 0 -1.025673 1.418907 -3.782929 15 6 0 -0.344760 0.220658 -3.749257 16 1 0 1.855794 2.246987 -3.681980 17 1 0 -2.057143 1.673020 -3.922152 18 1 0 -0.681569 -0.798526 -3.815253 19 1 0 1.418623 1.968935 -5.465516 20 8 0 -0.154615 2.447907 -4.193322 21 8 0 0.985688 0.413127 -4.156956 22 1 0 -1.807604 -1.081607 -0.567520 23 1 0 -2.808076 0.934190 -0.443322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507237 0.000000 3 C 2.516049 1.369072 0.000000 4 C 2.930722 2.407877 1.429473 0.000000 5 C 2.551057 2.733889 2.401350 1.369113 0.000000 6 C 1.546030 2.545793 2.899321 2.501164 1.509962 7 H 1.107188 2.172042 3.381096 3.825748 3.283921 8 H 2.204981 1.088985 2.136339 3.398170 3.811019 9 H 3.492314 2.143650 1.087396 2.177821 3.377934 10 H 4.016020 3.378889 2.178343 1.086026 2.146051 11 H 3.517116 3.804847 3.395441 2.142003 1.088183 12 H 2.194723 3.367184 3.868779 3.398671 2.173669 13 C 4.645153 3.749435 3.422469 3.426481 3.781557 14 C 3.044661 2.920136 3.052931 2.710774 2.200000 15 C 2.674935 2.197722 2.734774 3.073708 2.946166 16 H 4.943323 3.849604 3.167203 3.184985 3.900479 17 H 3.289516 3.609433 3.827446 3.249256 2.295083 18 H 2.494745 2.293854 3.273438 3.836022 3.601909 19 H 5.570181 4.731945 4.505094 4.501846 4.753008 20 O 4.260301 3.785982 3.469149 2.952478 2.852431 21 O 3.823380 2.856059 3.007896 3.520836 3.835508 22 H 1.116337 2.126011 3.045877 3.569172 3.315421 23 H 2.171392 3.203352 3.400333 2.936412 2.117798 6 7 8 9 10 6 C 0.000000 7 H 2.195589 0.000000 8 H 3.523570 2.514902 0.000000 9 H 3.982913 4.298877 2.480139 0.000000 10 H 3.480493 4.901074 4.277607 2.492744 0.000000 11 H 2.213685 4.125101 4.870649 4.284298 2.494455 12 H 1.099969 2.333462 4.244527 4.954662 4.307972 13 C 4.708228 4.834475 4.114352 3.573642 3.555715 14 C 2.751621 3.134725 3.647710 3.844202 3.347780 15 C 3.116553 2.598118 2.578767 3.391303 3.847229 16 H 4.995412 5.338320 4.225124 3.044060 3.053392 17 H 2.619993 3.266443 4.405300 4.728659 3.884762 18 H 3.316318 2.031439 2.362755 3.938529 4.727794 19 H 5.637858 5.612916 4.986474 4.602974 4.571924 20 O 3.883060 4.479188 4.457838 3.970693 3.134159 21 O 4.330253 3.853842 2.946794 3.222353 4.007748 22 H 2.175298 1.771458 2.571034 3.897194 4.611959 23 H 1.116666 2.937787 4.149570 4.416522 3.799531 11 12 13 14 15 11 H 0.000000 12 H 2.477355 0.000000 13 C 4.142148 5.055292 0.000000 14 C 2.559130 2.833962 2.297583 0.000000 15 C 3.649644 3.368873 2.294953 1.378614 0.000000 16 H 4.292474 5.529709 1.097184 2.999793 2.992152 17 H 2.317341 2.314895 3.243082 1.071395 2.252000 18 H 4.371638 3.452484 3.260899 2.244205 1.075421 19 H 4.994103 5.850106 1.098464 3.017981 3.018532 20 O 2.938627 4.066144 1.452334 1.409257 2.279032 21 O 4.489989 4.706209 1.454526 2.279707 1.404762 22 H 4.262417 2.844446 5.656632 4.147631 3.736209 23 H 2.640852 1.767204 5.672250 3.816397 4.184048 16 17 18 19 20 16 H 0.000000 17 H 3.962095 0.000000 18 H 3.966247 2.830578 0.000000 19 H 1.857265 3.814510 3.846168 0.000000 20 O 2.084126 2.072100 3.310580 2.079175 0.000000 21 O 2.084641 3.301710 2.089165 2.078533 2.332797 22 H 5.848066 4.347850 3.449038 6.610954 5.323184 23 H 5.827866 3.634835 4.346752 6.645157 4.836806 21 22 23 21 O 0.000000 22 H 4.787563 0.000000 23 H 5.334344 2.253842 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.003243 0.835647 -0.616646 2 6 0 1.013925 1.349276 0.397849 3 6 0 0.661557 0.618628 1.500731 4 6 0 0.669979 -0.807981 1.410674 5 6 0 1.061278 -1.379010 0.229453 6 6 0 2.095336 -0.707426 -0.642146 7 1 0 1.786955 1.229764 -1.628455 8 1 0 0.831789 2.422533 0.368967 9 1 0 0.206886 1.092957 2.367169 10 1 0 0.199378 -1.393806 2.194764 11 1 0 0.891178 -2.436415 0.036828 12 1 0 2.068319 -1.086215 -1.674483 13 6 0 -2.470899 -0.029588 0.283837 14 6 0 -0.637270 -0.641169 -0.958202 15 6 0 -0.655488 0.735788 -0.893149 16 1 0 -2.427825 -0.068541 1.379483 17 1 0 -0.232932 -1.337012 -1.665452 18 1 0 -0.225185 1.490186 -1.527383 19 1 0 -3.479805 -0.028004 -0.150591 20 8 0 -1.741381 -1.163723 -0.255434 21 8 0 -1.779358 1.167168 -0.169143 22 1 0 3.004444 1.245834 -0.341782 23 1 0 3.092746 -1.003832 -0.236856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448337 1.0638191 0.9780243 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2615255589 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003693 0.003104 0.000835 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710694721249E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9998 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 -0.003004911 0.000958869 0.005632916 2 6 0.002679289 -0.003875524 0.016259317 3 6 0.000881621 -0.001364453 -0.000033527 4 6 -0.000899374 0.000332388 -0.000576399 5 6 -0.002982619 0.003703037 0.015663511 6 6 0.002726426 -0.000588755 0.004076901 7 1 -0.000116926 0.000057774 0.001126633 8 1 0.000165392 -0.000874613 0.000262940 9 1 -0.000399508 0.000575256 -0.000364386 10 1 0.000530968 -0.000275687 -0.000283738 11 1 -0.000814642 0.000468313 0.001129363 12 1 -0.000947407 -0.000291162 -0.001468720 13 6 0.002289389 0.000884395 0.000220770 14 6 0.002643726 -0.005716818 -0.017603594 15 6 -0.006347550 0.004692139 -0.017354479 16 1 -0.000721556 -0.000265917 0.001003053 17 1 0.000197874 0.001064096 -0.000460461 18 1 0.003987773 0.000469883 -0.002645095 19 1 -0.000422934 -0.000247574 0.000017373 20 8 -0.000579022 0.001083490 -0.000679480 21 8 0.001506757 -0.001332024 0.000163407 22 1 0.000150246 0.000381366 -0.002211130 23 1 -0.000523014 0.000161522 -0.001875172 ------------------------------------------------------------------- Cartesian Forces: Max 0.017603594 RMS 0.004493745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018166430 RMS 0.002564243 Search for a local minimum. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -6.03D-04 DEPred=-4.65D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.9276D+00 7.1261D-01 Trust test= 1.30D+00 RLast= 2.38D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00600 0.01095 0.01547 0.01754 Eigenvalues --- 0.02182 0.02236 0.02313 0.02322 0.02525 Eigenvalues --- 0.02624 0.02944 0.04884 0.05650 0.06297 Eigenvalues --- 0.06932 0.07269 0.07698 0.08775 0.09497 Eigenvalues --- 0.10128 0.10790 0.11202 0.11594 0.11852 Eigenvalues --- 0.14013 0.15049 0.15118 0.15661 0.15771 Eigenvalues --- 0.16660 0.18054 0.20475 0.21900 0.22127 Eigenvalues --- 0.23995 0.26668 0.28617 0.29378 0.31822 Eigenvalues --- 0.31917 0.31959 0.33602 0.33713 0.33735 Eigenvalues --- 0.33756 0.34356 0.34643 0.37159 0.37241 Eigenvalues --- 0.37908 0.39592 0.41147 0.43616 0.44416 Eigenvalues --- 0.45667 0.46322 0.48556 0.53996 0.69126 Eigenvalues --- 1.973411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.35982169D-04 EMin= 3.88907659D-03 Quartic linear search produced a step of 0.58346. Iteration 1 RMS(Cart)= 0.03046121 RMS(Int)= 0.00065801 Iteration 2 RMS(Cart)= 0.00155629 RMS(Int)= 0.00018400 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00018400 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018400 Iteration 1 RMS(Cart)= 0.00011212 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00002016 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84827 0.00102 -0.00296 -0.00150 -0.00448 2.84378 R2 2.92157 -0.00191 0.00056 -0.00101 -0.00056 2.92101 R3 2.09228 0.00166 0.00276 -0.00271 -0.00002 2.09226 R4 2.10957 -0.00210 0.00185 -0.00276 -0.00091 2.10866 R5 2.58717 -0.00089 0.00247 -0.00331 -0.00093 2.58624 R6 2.05788 0.00078 0.00139 0.00213 0.00352 2.06140 R7 4.15309 0.01638 0.00000 0.00000 0.00000 4.15309 R8 2.70131 0.00017 0.00015 0.00188 0.00200 2.70331 R9 2.05488 -0.00045 0.00020 -0.00123 -0.00103 2.05385 R10 2.58725 -0.00014 0.00253 -0.00319 -0.00060 2.58665 R11 2.05229 -0.00001 -0.00044 -0.00041 -0.00085 2.05145 R12 2.85342 -0.00016 -0.00039 -0.00110 -0.00142 2.85199 R13 2.05637 0.00052 0.00038 0.00101 0.00139 2.05776 R14 4.15740 0.01817 0.00000 0.00000 0.00000 4.15740 R15 2.07864 0.00166 -0.00207 0.00471 0.00264 2.08128 R16 2.11019 -0.00151 -0.00001 -0.00295 -0.00295 2.10724 R17 3.83886 0.00374 0.09325 0.08439 0.17761 4.01647 R18 2.07338 0.00010 0.00044 -0.00090 -0.00046 2.07291 R19 2.07580 -0.00015 0.00105 -0.00077 0.00028 2.07608 R20 2.74451 0.00094 -0.00008 -0.00129 -0.00141 2.74311 R21 2.74866 0.00060 -0.00071 -0.00084 -0.00156 2.74709 R22 2.60520 0.00125 -0.00221 0.00492 0.00288 2.60808 R23 2.02464 0.00012 -0.00154 -0.00067 -0.00220 2.02244 R24 2.66311 0.00083 -0.00179 -0.00083 -0.00263 2.66048 R25 2.03225 -0.00049 -0.00518 0.00226 -0.00273 2.02952 R26 2.65462 0.00125 0.00126 0.00291 0.00420 2.65881 A1 1.97178 0.00057 0.00050 0.00196 0.00255 1.97433 A2 1.94505 -0.00174 0.01294 -0.00220 0.01103 1.95608 A3 1.87312 -0.00027 -0.00321 0.00545 0.00198 1.87510 A4 1.93034 0.00094 -0.00416 -0.00705 -0.01179 1.91855 A5 1.89376 0.00046 0.00001 0.00741 0.00761 1.90136 A6 1.84358 0.00001 -0.00685 -0.00530 -0.01198 1.83161 A7 2.12855 0.00030 0.00217 0.00032 0.00250 2.13106 A8 2.01284 -0.00038 -0.00162 -0.00273 -0.00444 2.00839 A9 2.09936 0.00015 -0.00122 -0.00136 -0.00260 2.09676 A10 2.07184 -0.00077 0.00048 -0.00256 -0.00223 2.06961 A11 2.11379 0.00085 -0.00152 0.00230 0.00085 2.11464 A12 2.08059 -0.00012 0.00112 -0.00028 0.00091 2.08149 A13 2.06267 0.00008 0.00028 -0.00047 -0.00019 2.06249 A14 2.08323 -0.00056 0.00130 -0.00187 -0.00060 2.08263 A15 2.11971 0.00048 -0.00074 0.00082 0.00007 2.11978 A16 2.10393 0.00071 0.00068 0.00268 0.00336 2.10729 A17 2.10986 0.00010 0.00077 -0.00125 -0.00052 2.10933 A18 2.02312 -0.00083 0.00006 -0.00558 -0.00555 2.01757 A19 1.97535 -0.00070 0.00094 -0.00399 -0.00326 1.97209 A20 1.93662 0.00003 -0.00225 -0.00517 -0.00743 1.92919 A21 1.88825 0.00059 0.00035 0.00921 0.00965 1.89790 A22 1.95170 -0.00015 -0.00112 -0.00198 -0.00315 1.94855 A23 1.85889 0.00062 0.00117 0.00533 0.00659 1.86548 A24 1.84540 -0.00031 0.00116 -0.00227 -0.00111 1.84429 A25 1.76569 0.00118 -0.01233 -0.00637 -0.01915 1.74654 A26 2.01644 0.00086 -0.00244 0.00330 0.00086 2.01730 A27 1.90006 -0.00038 0.00213 -0.00183 0.00030 1.90036 A28 1.89815 -0.00023 -0.00093 0.00035 -0.00056 1.89759 A29 1.89192 -0.00025 0.00019 -0.00226 -0.00195 1.88996 A30 1.88844 -0.00023 0.00152 -0.00011 0.00149 1.88993 A31 1.86300 0.00020 -0.00035 0.00038 -0.00020 1.86279 A32 2.32517 0.00109 -0.00398 0.00379 -0.00020 2.32497 A33 1.91396 -0.00021 0.00132 0.00181 0.00292 1.91688 A34 1.96496 -0.00075 0.00563 -0.00269 0.00297 1.96794 A35 2.30169 0.00082 0.00162 0.01236 0.01389 2.31557 A36 1.91942 0.00005 -0.00079 -0.00433 -0.00528 1.91414 A37 1.99178 -0.00048 -0.00603 -0.01065 -0.01672 1.97505 A38 1.91319 -0.00215 -0.03342 -0.02554 -0.05971 1.85348 A39 1.86413 0.00009 0.00061 -0.00083 -0.00053 1.86360 A40 1.86316 -0.00015 0.00100 0.00101 0.00177 1.86493 D1 0.42814 -0.00025 -0.01141 0.00627 -0.00512 0.42303 D2 -3.02185 0.00004 -0.01405 -0.00731 -0.02126 -3.04311 D3 2.61410 0.00008 -0.00641 -0.00337 -0.01010 2.60400 D4 -0.83589 0.00037 -0.00906 -0.01695 -0.02624 -0.86213 D5 -1.65856 -0.00098 -0.00958 -0.00772 -0.01746 -1.67601 D6 1.17464 -0.00069 -0.01222 -0.02130 -0.03360 1.14104 D7 0.12175 0.00020 0.00888 -0.00528 0.00372 0.12547 D8 2.33240 -0.00053 0.00628 -0.01536 -0.00906 2.32334 D9 -1.93382 -0.00055 0.00664 -0.01556 -0.00890 -1.94272 D10 -2.07214 0.00131 -0.00539 0.00172 -0.00354 -2.07568 D11 0.13851 0.00059 -0.00799 -0.00837 -0.01631 0.12220 D12 2.15547 0.00057 -0.00763 -0.00857 -0.01615 2.13932 D13 2.19652 0.00052 0.00518 0.00769 0.01294 2.20946 D14 -1.87602 -0.00021 0.00258 -0.00239 0.00017 -1.87585 D15 0.14095 -0.00023 0.00295 -0.00259 0.00033 0.14128 D16 -0.50740 -0.00231 0.01108 0.01877 0.02914 -0.47826 D17 1.70144 -0.00214 0.01831 0.01428 0.03174 1.73318 D18 -2.53607 -0.00111 0.01220 0.01646 0.02819 -2.50788 D19 -0.53386 0.00034 0.00392 -0.00163 0.00219 -0.53167 D20 2.80618 0.00054 0.00332 0.00148 0.00481 2.81099 D21 2.93105 0.00012 0.00672 0.01282 0.01938 2.95043 D22 -0.01209 0.00033 0.00612 0.01593 0.02200 0.00991 D23 0.02567 0.00019 0.00611 -0.00281 0.00337 0.02904 D24 -2.91862 0.00014 0.00167 0.00557 0.00731 -2.91131 D25 2.97266 0.00010 0.00640 -0.00556 0.00081 2.97347 D26 0.02837 0.00005 0.00195 0.00282 0.00475 0.03312 D27 0.55915 -0.00008 -0.00883 0.00457 -0.00416 0.55499 D28 -2.91766 -0.00031 -0.00359 -0.01102 -0.01460 -2.93226 D29 -2.78407 -0.00015 -0.00403 -0.00431 -0.00827 -2.79234 D30 0.02230 -0.00038 0.00120 -0.01990 -0.01871 0.00359 D31 -0.61294 0.00002 0.00032 0.00040 0.00058 -0.61236 D32 -2.81558 0.00066 0.00352 0.01227 0.01577 -2.79981 D33 1.45970 0.00075 0.00204 0.01291 0.01490 1.47460 D34 2.84794 0.00009 -0.00480 0.01455 0.00968 2.85763 D35 0.64530 0.00073 -0.00159 0.02642 0.02487 0.67017 D36 -1.36261 0.00082 -0.00307 0.02706 0.02400 -1.33861 D37 -0.57502 -0.00760 -0.01429 -0.02975 -0.04370 -0.61872 D38 -2.01208 0.00071 -0.02174 0.05245 0.03074 -1.98134 D39 2.06464 0.00005 -0.02025 0.05107 0.03078 2.09542 D40 0.03403 0.00035 -0.02193 0.05213 0.03012 0.06416 D41 2.00286 -0.00088 0.02652 -0.04432 -0.01779 1.98508 D42 -2.07744 -0.00012 0.02389 -0.04007 -0.01610 -2.09354 D43 -0.04451 -0.00042 0.02468 -0.04256 -0.01774 -0.06225 D44 -0.05151 -0.00100 0.03188 0.03497 0.06680 0.01529 D45 2.66216 -0.00005 0.01469 0.02380 0.03848 2.70064 D46 -2.73173 -0.00109 0.02194 0.02777 0.04978 -2.68195 D47 -0.01805 -0.00014 0.00475 0.01661 0.02146 0.00341 D48 -0.01074 -0.00013 0.01106 -0.04303 -0.03203 -0.04277 D49 -2.79332 -0.00070 0.00592 -0.05022 -0.04438 -2.83770 D50 -1.01912 -0.00408 -0.00550 0.01204 0.00703 -1.01209 D51 2.56400 -0.00518 0.01123 0.02210 0.03365 2.59765 D52 0.03912 0.00035 -0.01848 0.01686 -0.00176 0.03735 D53 2.83534 0.00145 -0.03067 0.01375 -0.01645 2.81889 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.117471 0.001800 NO RMS Displacement 0.030872 0.001200 NO Predicted change in Energy=-4.249643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628350 -0.521949 -1.507020 2 6 0 -0.138110 -0.356677 -1.635424 3 6 0 0.505294 0.780449 -1.228016 4 6 0 -0.197333 2.024851 -1.292794 5 6 0 -1.495012 2.012373 -1.728078 6 6 0 -2.386651 0.824231 -1.461594 7 1 0 -2.046268 -1.163615 -2.306674 8 1 0 0.420224 -1.284485 -1.767262 9 1 0 1.575515 0.783888 -1.038647 10 1 0 0.354356 2.953298 -1.182771 11 1 0 -2.008633 2.939012 -1.979634 12 1 0 -3.251057 0.803924 -2.143793 13 6 0 1.134324 1.864918 -4.396547 14 6 0 -1.028133 1.394346 -3.787220 15 6 0 -0.321897 0.209144 -3.751092 16 1 0 1.814538 2.293559 -3.650324 17 1 0 -2.066495 1.625313 -3.904909 18 1 0 -0.619406 -0.818639 -3.843714 19 1 0 1.429730 2.007452 -5.445056 20 8 0 -0.186186 2.439181 -4.213284 21 8 0 1.008338 0.438155 -4.148115 22 1 0 -1.822579 -1.079188 -0.559975 23 1 0 -2.812306 0.961387 -0.440093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504864 0.000000 3 C 2.515257 1.368578 0.000000 4 C 2.929145 2.406777 1.430531 0.000000 5 C 2.547437 2.731697 2.401858 1.368794 0.000000 6 C 1.545731 2.545721 2.901693 2.502618 1.509211 7 H 1.107176 2.177795 3.384280 3.822673 3.274990 8 H 2.201328 1.090846 2.135877 3.399735 3.812996 9 H 3.491323 2.143255 1.086851 2.178891 3.378257 10 H 4.014175 3.376885 2.178555 1.085578 2.145428 11 H 3.513720 3.805115 3.397669 2.142020 1.088920 12 H 2.190114 3.360933 3.866442 3.397071 2.171834 13 C 4.656058 3.765419 3.407542 3.381150 3.749117 14 C 3.038381 2.913494 3.045946 2.703687 2.200000 15 C 2.697624 2.197722 2.715980 3.058683 2.953036 16 H 4.937035 3.859587 3.141846 3.110913 3.837606 17 H 3.248473 3.577361 3.807052 3.236749 2.283638 18 H 2.562447 2.306860 3.265564 3.843276 3.641048 19 H 5.590872 4.749792 4.488156 4.459699 4.729700 20 O 4.262862 3.803222 3.484445 2.949755 2.841028 21 O 3.853480 2.873973 2.982816 3.481968 3.821191 22 H 1.115856 2.125100 3.053444 3.579596 3.321071 23 H 2.177239 3.212076 3.414679 2.948921 2.121023 6 7 8 9 10 6 C 0.000000 7 H 2.186676 0.000000 8 H 3.524013 2.527678 0.000000 9 H 3.984880 4.303251 2.478657 0.000000 10 H 3.481923 4.896440 4.278407 2.493659 0.000000 11 H 2.209879 4.115814 4.876718 4.286739 2.493775 12 H 1.101365 2.312846 4.240464 4.951519 4.306086 13 C 4.700452 4.863717 4.164351 3.555104 3.481562 14 C 2.753024 3.125984 3.654326 3.834878 3.335380 15 C 3.143779 2.635197 2.591767 3.359741 3.818897 16 H 4.959784 5.353809 4.276965 3.026069 2.942143 17 H 2.591143 3.214480 4.384088 4.710381 3.877383 18 H 3.390675 2.125426 2.368438 3.905659 4.717662 19 H 5.642052 5.655764 5.038067 4.575456 4.496457 20 O 3.875810 4.480536 4.496270 3.990226 3.120979 21 O 4.346539 3.909883 2.996970 3.179624 3.942955 22 H 2.180389 1.762987 2.555358 3.904769 4.624702 23 H 1.115104 2.930285 4.153862 4.432014 3.814057 11 12 13 14 15 11 H 0.000000 12 H 2.475715 0.000000 13 C 4.107715 5.043033 0.000000 14 C 2.571914 2.826808 2.295417 0.000000 15 C 3.665423 3.393693 2.297560 1.380137 0.000000 16 H 4.221901 5.490801 1.096938 2.984644 2.986519 17 H 2.331488 2.275829 3.247208 1.070230 2.252291 18 H 4.418675 3.528177 3.253102 2.251122 1.073977 19 H 4.969838 5.852912 1.098613 3.027443 3.028469 20 O 2.925805 4.043549 1.451589 1.407865 2.281470 21 O 4.478694 4.721603 1.453700 2.278542 1.406982 22 H 4.265675 2.845196 5.668362 4.143021 3.754341 23 H 2.631935 1.766321 5.660900 3.817589 4.210786 16 17 18 19 20 16 H 0.000000 17 H 3.946363 0.000000 18 H 3.955661 2.840899 0.000000 19 H 1.857686 3.839488 3.840578 0.000000 20 O 2.083513 2.071964 3.307212 2.077219 0.000000 21 O 2.083333 3.305009 2.078880 2.079019 2.331359 22 H 5.844168 4.308411 3.506916 6.630903 5.329481 23 H 5.786877 3.605826 4.422888 6.643702 4.828804 21 22 23 21 O 0.000000 22 H 4.815721 0.000000 23 H 5.349815 2.271096 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.026209 0.794658 -0.628698 2 6 0 1.034662 1.357419 0.353520 3 6 0 0.651983 0.671668 1.474370 4 6 0 0.636789 -0.758095 1.430030 5 6 0 1.040281 -1.373163 0.275697 6 6 0 2.097754 -0.749183 -0.601866 7 1 0 1.834214 1.145587 -1.661086 8 1 0 0.887663 2.436729 0.294970 9 1 0 0.190522 1.182003 2.315712 10 1 0 0.137869 -1.309303 2.221060 11 1 0 0.866871 -2.436789 0.119574 12 1 0 2.067790 -1.155155 -1.625239 13 6 0 -2.462529 -0.036724 0.287218 14 6 0 -0.630399 -0.643175 -0.955542 15 6 0 -0.656612 0.735776 -0.904708 16 1 0 -2.398112 -0.076330 1.381546 17 1 0 -0.200206 -1.343114 -1.641408 18 1 0 -0.259292 1.495740 -1.551252 19 1 0 -3.479427 -0.039412 -0.128550 20 8 0 -1.740830 -1.167650 -0.267099 21 8 0 -1.783093 1.161591 -0.177165 22 1 0 3.028700 1.208310 -0.365944 23 1 0 3.085966 -1.054873 -0.185395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508331 1.0647245 0.9776271 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.3506019511 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012511 0.002449 0.002543 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764946843623E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 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 -0.004885341 0.000561043 0.004510146 2 6 0.003842804 -0.005394789 0.016283229 3 6 0.000425841 -0.000158534 0.000259365 4 6 -0.000403968 -0.000367695 -0.000660045 5 6 -0.003233604 0.004934991 0.016899382 6 6 0.002558889 -0.001117071 0.002845360 7 1 0.001152389 -0.000197048 0.000409236 8 1 -0.000109064 -0.000141764 -0.000390683 9 1 -0.000240004 0.000584223 -0.000139850 10 1 0.000536184 -0.000091277 0.000042672 11 1 -0.000353047 0.000373170 0.000562114 12 1 -0.001017602 -0.000004767 -0.001003105 13 6 0.002633607 0.000805480 -0.000303448 14 6 0.002557117 -0.007954734 -0.017333381 15 6 -0.005615750 0.006097618 -0.017848368 16 1 -0.000410224 -0.000199304 0.001020666 17 1 -0.000323716 0.001131358 -0.001568342 18 1 0.002674376 0.000497974 -0.000982284 19 1 -0.000426849 -0.000310083 0.000099998 20 8 -0.000738091 0.001367280 -0.000042111 21 8 0.001262010 -0.001402552 0.000190874 22 1 0.000222412 0.000997519 -0.001477901 23 1 -0.000108368 -0.000011036 -0.001373526 ------------------------------------------------------------------- Cartesian Forces: Max 0.017848368 RMS 0.004640717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018934345 RMS 0.002663883 Search for a local minimum. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -5.43D-04 DEPred=-4.25D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 2.9276D+00 7.6741D-01 Trust test= 1.28D+00 RLast= 2.56D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00680 0.01027 0.01533 0.01615 Eigenvalues --- 0.02182 0.02239 0.02318 0.02322 0.02517 Eigenvalues --- 0.02613 0.02941 0.04902 0.05317 0.06351 Eigenvalues --- 0.06914 0.07258 0.07700 0.08714 0.09505 Eigenvalues --- 0.10092 0.10622 0.11198 0.11592 0.11726 Eigenvalues --- 0.14047 0.15012 0.15066 0.15628 0.15756 Eigenvalues --- 0.16259 0.17714 0.20518 0.21888 0.22140 Eigenvalues --- 0.23993 0.26060 0.28636 0.29392 0.31814 Eigenvalues --- 0.31924 0.31960 0.33689 0.33716 0.33753 Eigenvalues --- 0.33770 0.34255 0.34735 0.36758 0.37241 Eigenvalues --- 0.37459 0.40103 0.40982 0.43451 0.44413 Eigenvalues --- 0.45640 0.46247 0.48563 0.54050 0.69595 Eigenvalues --- 1.933891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.39054099D-04 EMin= 3.96731083D-03 Quartic linear search produced a step of 0.48359. Iteration 1 RMS(Cart)= 0.01760045 RMS(Int)= 0.00016675 Iteration 2 RMS(Cart)= 0.00037964 RMS(Int)= 0.00007848 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007848 Iteration 1 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84378 0.00234 -0.00217 0.00315 0.00097 2.84475 R2 2.92101 -0.00181 -0.00027 -0.00330 -0.00361 2.91739 R3 2.09226 0.00165 -0.00001 0.00475 0.00471 2.09697 R4 2.10866 -0.00179 -0.00044 -0.00416 -0.00460 2.10407 R5 2.58624 -0.00011 -0.00045 0.00138 0.00089 2.58712 R6 2.06140 0.00011 0.00170 0.00010 0.00180 2.06320 R7 4.15309 0.01610 0.00000 0.00000 0.00000 4.15309 R8 2.70331 -0.00057 0.00097 -0.00012 0.00082 2.70413 R9 2.05385 -0.00026 -0.00050 -0.00047 -0.00097 2.05288 R10 2.58665 -0.00003 -0.00029 -0.00041 -0.00068 2.58596 R11 2.05145 0.00020 -0.00041 0.00042 0.00001 2.05146 R12 2.85199 0.00061 -0.00069 0.00024 -0.00041 2.85158 R13 2.05776 0.00035 0.00067 0.00096 0.00164 2.05940 R14 4.15740 0.01893 0.00000 0.00000 0.00000 4.15740 R15 2.08128 0.00142 0.00128 0.00301 0.00428 2.08556 R16 2.10724 -0.00122 -0.00143 -0.00334 -0.00477 2.10247 R17 4.01647 0.00205 0.08589 0.02708 0.11296 4.12943 R18 2.07291 0.00036 -0.00022 0.00116 0.00094 2.07385 R19 2.07608 -0.00025 0.00014 -0.00052 -0.00039 2.07569 R20 2.74311 0.00153 -0.00068 0.00421 0.00351 2.74662 R21 2.74709 0.00059 -0.00075 0.00122 0.00047 2.74756 R22 2.60808 0.00008 0.00139 -0.00211 -0.00065 2.60743 R23 2.02244 0.00073 -0.00106 0.00171 0.00065 2.02309 R24 2.66048 0.00116 -0.00127 0.00237 0.00109 2.66157 R25 2.02952 -0.00058 -0.00132 -0.00141 -0.00265 2.02687 R26 2.65881 0.00109 0.00203 0.00379 0.00584 2.66465 A1 1.97433 0.00026 0.00123 -0.00034 0.00094 1.97527 A2 1.95608 -0.00196 0.00533 -0.00819 -0.00276 1.95332 A3 1.87510 -0.00038 0.00096 0.00303 0.00385 1.87896 A4 1.91855 0.00176 -0.00570 0.00209 -0.00383 1.91472 A5 1.90136 0.00029 0.00368 0.00238 0.00611 1.90747 A6 1.83161 0.00001 -0.00579 0.00150 -0.00420 1.82740 A7 2.13106 -0.00004 0.00121 -0.00157 -0.00035 2.13071 A8 2.00839 -0.00008 -0.00215 0.00022 -0.00197 2.00642 A9 2.09676 0.00020 -0.00126 0.00203 0.00075 2.09751 A10 2.06961 -0.00043 -0.00108 -0.00055 -0.00168 2.06793 A11 2.11464 0.00075 0.00041 0.00229 0.00272 2.11736 A12 2.08149 -0.00033 0.00044 -0.00249 -0.00204 2.07946 A13 2.06249 0.00026 -0.00009 0.00058 0.00051 2.06299 A14 2.08263 -0.00063 -0.00029 -0.00184 -0.00214 2.08049 A15 2.11978 0.00039 0.00003 0.00202 0.00205 2.12183 A16 2.10729 0.00052 0.00163 0.00003 0.00166 2.10896 A17 2.10933 -0.00014 -0.00025 -0.00043 -0.00073 2.10860 A18 2.01757 -0.00040 -0.00268 -0.00163 -0.00435 2.01322 A19 1.97209 -0.00041 -0.00158 0.00152 -0.00014 1.97194 A20 1.92919 0.00019 -0.00360 -0.00184 -0.00547 1.92372 A21 1.89790 0.00026 0.00467 0.00298 0.00766 1.90556 A22 1.94855 -0.00020 -0.00152 -0.00284 -0.00442 1.94413 A23 1.86548 0.00041 0.00319 0.00252 0.00570 1.87118 A24 1.84429 -0.00022 -0.00054 -0.00224 -0.00274 1.84155 A25 1.74654 0.00064 -0.00926 0.00802 -0.00140 1.74514 A26 2.01730 0.00076 0.00041 0.00387 0.00428 2.02159 A27 1.90036 -0.00011 0.00015 0.00026 0.00039 1.90075 A28 1.89759 -0.00020 -0.00027 -0.00129 -0.00156 1.89603 A29 1.88996 -0.00018 -0.00095 -0.00092 -0.00182 1.88814 A30 1.88993 -0.00016 0.00072 -0.00019 0.00056 1.89048 A31 1.86279 -0.00018 -0.00010 -0.00220 -0.00236 1.86043 A32 2.32497 0.00115 -0.00010 0.00446 0.00435 2.32932 A33 1.91688 -0.00042 0.00141 0.00040 0.00174 1.91862 A34 1.96794 -0.00070 0.00144 -0.00393 -0.00253 1.96541 A35 2.31557 -0.00052 0.00672 0.00025 0.00682 2.32240 A36 1.91414 0.00064 -0.00256 -0.00006 -0.00268 1.91146 A37 1.97505 0.00019 -0.00809 -0.00451 -0.01264 1.96241 A38 1.85348 -0.00300 -0.02888 -0.01219 -0.04134 1.81214 A39 1.86360 0.00014 -0.00026 0.00165 0.00130 1.86490 A40 1.86493 -0.00021 0.00086 0.00183 0.00266 1.86759 D1 0.42303 -0.00029 -0.00247 0.00440 0.00194 0.42497 D2 -3.04311 0.00002 -0.01028 0.00708 -0.00315 -3.04625 D3 2.60400 0.00070 -0.00488 0.00035 -0.00467 2.59933 D4 -0.86213 0.00101 -0.01269 0.00303 -0.00976 -0.87189 D5 -1.67601 -0.00055 -0.00844 -0.00041 -0.00892 -1.68494 D6 1.14104 -0.00024 -0.01625 0.00227 -0.01401 1.12703 D7 0.12547 0.00013 0.00180 -0.00375 -0.00191 0.12356 D8 2.32334 -0.00030 -0.00438 -0.00783 -0.01219 2.31115 D9 -1.94272 -0.00031 -0.00430 -0.00982 -0.01413 -1.95685 D10 -2.07568 0.00114 -0.00171 0.00572 0.00405 -2.07162 D11 0.12220 0.00071 -0.00789 0.00164 -0.00623 0.11597 D12 2.13932 0.00070 -0.00781 -0.00035 -0.00817 2.13115 D13 2.20946 0.00001 0.00626 0.00148 0.00777 2.21724 D14 -1.87585 -0.00042 0.00008 -0.00260 -0.00251 -1.87836 D15 0.14128 -0.00043 0.00016 -0.00460 -0.00445 0.13683 D16 -0.47826 -0.00305 0.01409 -0.00743 0.00637 -0.47189 D17 1.73318 -0.00282 0.01535 -0.01244 0.00259 1.73578 D18 -2.50788 -0.00162 0.01363 -0.00783 0.00561 -2.50226 D19 -0.53167 0.00027 0.00106 -0.00368 -0.00266 -0.53432 D20 2.81099 0.00041 0.00233 0.00089 0.00322 2.81421 D21 2.95043 0.00000 0.00937 -0.00612 0.00319 2.95363 D22 0.00991 0.00013 0.01064 -0.00155 0.00907 0.01898 D23 0.02904 0.00019 0.00163 0.00263 0.00429 0.03333 D24 -2.91131 0.00001 0.00354 -0.00179 0.00178 -2.90953 D25 2.97347 0.00018 0.00039 -0.00129 -0.00091 2.97256 D26 0.03312 0.00000 0.00230 -0.00571 -0.00342 0.02970 D27 0.55499 -0.00005 -0.00201 -0.00238 -0.00436 0.55064 D28 -2.93226 -0.00018 -0.00706 -0.00962 -0.01669 -2.94895 D29 -2.79234 0.00001 -0.00400 0.00167 -0.00230 -2.79463 D30 0.00359 -0.00012 -0.00905 -0.00557 -0.01463 -0.01104 D31 -0.61236 0.00002 0.00028 0.00286 0.00309 -0.60926 D32 -2.79981 0.00024 0.00763 0.00642 0.01402 -2.78579 D33 1.47460 0.00037 0.00720 0.00911 0.01631 1.49091 D34 2.85763 0.00010 0.00468 0.00953 0.01418 2.87181 D35 0.67017 0.00032 0.01203 0.01309 0.02511 0.69529 D36 -1.33861 0.00045 0.01161 0.01578 0.02740 -1.31121 D37 -0.61872 -0.00931 -0.02113 0.02146 0.00045 -0.61826 D38 -1.98134 0.00062 0.01487 -0.02167 -0.00680 -1.98813 D39 2.09542 -0.00013 0.01488 -0.02605 -0.01118 2.08425 D40 0.06416 0.00024 0.01457 -0.02423 -0.00970 0.05446 D41 1.98508 -0.00080 -0.00860 0.01565 0.00706 1.99214 D42 -2.09354 -0.00009 -0.00779 0.01949 0.01174 -2.08181 D43 -0.06225 -0.00047 -0.00858 0.01718 0.00867 -0.05358 D44 0.01529 -0.00161 0.03230 0.00236 0.03470 0.04998 D45 2.70064 -0.00063 0.01861 -0.01073 0.00788 2.70852 D46 -2.68195 -0.00142 0.02407 0.00091 0.02508 -2.65686 D47 0.00341 -0.00044 0.01038 -0.01217 -0.00173 0.00168 D48 -0.04277 0.00012 -0.01549 0.02267 0.00716 -0.03561 D49 -2.83770 -0.00023 -0.02146 0.01947 -0.00196 -2.83966 D50 -1.01209 -0.00463 0.00340 -0.03527 -0.03166 -1.04375 D51 2.59765 -0.00572 0.01627 -0.02275 -0.00638 2.59127 D52 0.03735 0.00058 -0.00085 -0.00344 -0.00438 0.03298 D53 2.81889 0.00112 -0.00796 -0.01267 -0.02026 2.79863 Item Value Threshold Converged? Maximum Force 0.008033 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.068628 0.001800 NO RMS Displacement 0.017585 0.001200 NO Predicted change in Energy=-2.349655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633774 -0.519569 -1.492850 2 6 0 -0.143646 -0.362180 -1.637434 3 6 0 0.508889 0.775386 -1.244459 4 6 0 -0.190030 2.022049 -1.315219 5 6 0 -1.492234 2.010404 -1.735619 6 6 0 -2.385934 0.828015 -1.452222 7 1 0 -2.061536 -1.162956 -2.289366 8 1 0 0.408193 -1.295824 -1.763162 9 1 0 1.580787 0.779077 -1.067969 10 1 0 0.367938 2.948291 -1.219088 11 1 0 -2.009327 2.938901 -1.976743 12 1 0 -3.250285 0.803254 -2.137997 13 6 0 1.134764 1.876237 -4.376213 14 6 0 -1.033334 1.383152 -3.793765 15 6 0 -0.319441 0.203068 -3.753934 16 1 0 1.806271 2.306817 -3.622527 17 1 0 -2.071697 1.611783 -3.918880 18 1 0 -0.597528 -0.825591 -3.876178 19 1 0 1.433005 2.023739 -5.423015 20 8 0 -0.193755 2.438679 -4.199564 21 8 0 1.016873 0.447870 -4.131611 22 1 0 -1.824443 -1.075881 -0.547401 23 1 0 -2.815855 0.976207 -0.436820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505377 0.000000 3 C 2.515872 1.369047 0.000000 4 C 2.928441 2.406350 1.430965 0.000000 5 C 2.545532 2.730840 2.402291 1.368432 0.000000 6 C 1.543818 2.545333 2.902746 2.503294 1.508992 7 H 1.109669 2.178201 3.384684 3.820439 3.271231 8 H 2.201197 1.091798 2.137546 3.401000 3.813597 9 H 3.492908 2.144860 1.086336 2.177591 3.377185 10 H 4.013458 3.375789 2.177619 1.085585 2.146317 11 H 3.512293 3.806972 3.399772 2.141979 1.089786 12 H 2.186134 3.355594 3.864011 3.395230 2.170222 13 C 4.660307 3.761083 3.378087 3.338566 3.727178 14 C 3.045502 2.913330 3.040854 2.694911 2.200000 15 C 2.713334 2.197722 2.703913 3.045123 2.952203 16 H 4.935371 3.855686 3.111862 3.064308 3.811616 17 H 3.258843 3.580350 3.809398 3.238525 2.293754 18 H 2.616813 2.330823 3.273108 3.851444 3.664064 19 H 5.596405 4.744371 4.457881 4.416813 4.706814 20 O 4.260420 3.796292 3.463076 2.914283 2.817888 21 O 3.863279 2.867734 2.949739 3.444811 3.804985 22 H 1.113423 2.126646 3.059007 3.585808 3.323760 23 H 2.179417 3.220785 3.427322 2.959785 2.123303 6 7 8 9 10 6 C 0.000000 7 H 2.184034 0.000000 8 H 3.523423 2.528656 0.000000 9 H 3.985589 4.304627 2.482636 0.000000 10 H 3.483351 4.893893 4.279036 2.489846 0.000000 11 H 2.207441 4.114084 4.880872 4.287147 2.495099 12 H 1.103632 2.302612 4.234512 4.948212 4.305475 13 C 4.695082 4.879339 4.173477 3.513854 3.421222 14 C 2.760530 3.130987 3.657630 3.824722 3.322979 15 C 3.155761 2.654407 2.596017 3.340219 3.799235 16 H 4.946884 5.364380 4.288459 2.985063 2.873467 17 H 2.607190 3.217856 4.387614 4.707625 3.876461 18 H 3.436331 2.185202 2.386930 3.899494 4.715341 19 H 5.637486 5.673323 5.046213 4.531827 4.434205 20 O 3.866235 4.484332 4.499434 3.963605 3.075458 21 O 4.347726 3.932585 3.003416 3.132666 3.893073 22 H 2.181465 1.760181 2.551688 3.912474 4.631594 23 H 1.112581 2.928642 4.161224 4.446085 3.825912 11 12 13 14 15 11 H 0.000000 12 H 2.475271 0.000000 13 C 4.095365 5.038805 0.000000 14 C 2.583503 2.827140 2.298484 0.000000 15 C 3.674086 3.400195 2.302484 1.379792 0.000000 16 H 4.203204 5.480264 1.097435 2.990960 2.993606 17 H 2.353089 2.283492 3.249689 1.070572 2.254348 18 H 4.446620 3.565324 3.248190 2.252834 1.072575 19 H 4.956205 5.849285 1.098408 3.024506 3.028488 20 O 2.913324 4.033243 1.453447 1.408440 2.283054 21 O 4.472872 4.723286 1.453947 2.278649 1.410071 22 H 4.265639 2.845026 5.668483 4.148683 3.765979 23 H 2.621835 1.764269 5.651217 3.822573 4.222923 16 17 18 19 20 16 H 0.000000 17 H 3.950890 0.000000 18 H 3.956586 2.848823 0.000000 19 H 1.860436 3.836022 3.825500 0.000000 20 O 2.085777 2.071039 3.305006 2.077344 0.000000 21 O 2.082787 3.307448 2.072013 2.079484 2.331000 22 H 5.837905 4.318744 3.556504 6.632513 5.324431 23 H 5.769168 3.616970 4.471760 6.634175 4.813780 21 22 23 21 O 0.000000 22 H 4.820939 0.000000 23 H 5.349806 2.281708 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.044515 0.780368 -0.615033 2 6 0 1.036896 1.360091 0.341410 3 6 0 0.627992 0.688483 1.462137 4 6 0 0.602675 -0.741884 1.429378 5 6 0 1.027172 -1.370252 0.290273 6 6 0 2.104929 -0.761694 -0.572951 7 1 0 1.869518 1.119664 -1.656963 8 1 0 0.902787 2.441261 0.269930 9 1 0 0.150475 1.207283 2.288545 10 1 0 0.083111 -1.280586 2.215729 11 1 0 0.862054 -2.437894 0.147058 12 1 0 2.080279 -1.172497 -1.596980 13 6 0 -2.453994 -0.038594 0.285622 14 6 0 -0.624641 -0.643093 -0.967803 15 6 0 -0.651307 0.735597 -0.919526 16 1 0 -2.387723 -0.074719 1.380458 17 1 0 -0.195848 -1.347889 -1.650096 18 1 0 -0.281038 1.498696 -1.576029 19 1 0 -3.469550 -0.045649 -0.132825 20 8 0 -1.727611 -1.169401 -0.267689 21 8 0 -1.775602 1.159514 -0.181585 22 1 0 3.042380 1.195028 -0.346638 23 1 0 3.083833 -1.077729 -0.149036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559169 1.0696978 0.9807224 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5898829675 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003976 0.003524 0.000878 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.795457107694E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 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 -0.004264557 -0.000397288 0.001822357 2 6 0.003854812 -0.005591098 0.016216122 3 6 -0.000138051 0.000061057 -0.000086935 4 6 0.000140174 -0.000812837 0.000247673 5 6 -0.003909921 0.005640652 0.017533136 6 6 0.001605296 -0.000904699 0.000456624 7 1 0.001727681 0.000314564 0.000958394 8 1 -0.000293784 0.000388696 -0.000524094 9 1 -0.000071306 0.000273758 0.000016792 10 1 0.000330991 0.000031272 0.000042833 11 1 0.000073318 0.000046648 -0.000033203 12 1 -0.000654395 0.000184082 -0.000454492 13 6 0.001077107 0.000171212 0.000368198 14 6 0.002554088 -0.006937269 -0.016629666 15 6 -0.003631266 0.006463111 -0.018679980 16 1 -0.000660491 -0.000168056 0.000602591 17 1 -0.000189220 0.000766558 -0.001250617 18 1 0.001676165 0.000069953 0.000470048 19 1 -0.000231756 -0.000247946 0.000180910 20 8 0.000066196 0.000777861 -0.000563457 21 8 0.000657770 -0.001027739 0.000093490 22 1 0.000242958 0.000892652 -0.000432477 23 1 0.000038191 0.000004855 -0.000354248 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679980 RMS 0.004570282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018898036 RMS 0.002542114 Search for a local minimum. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.05D-04 DEPred=-2.35D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.9276D+00 4.5421D-01 Trust test= 1.30D+00 RLast= 1.51D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00652 0.01051 0.01452 0.01839 Eigenvalues --- 0.02182 0.02241 0.02307 0.02324 0.02551 Eigenvalues --- 0.02690 0.02950 0.04960 0.05078 0.06377 Eigenvalues --- 0.06904 0.07260 0.07714 0.08397 0.09521 Eigenvalues --- 0.10075 0.10632 0.11176 0.11583 0.11731 Eigenvalues --- 0.14015 0.14915 0.15041 0.15443 0.15704 Eigenvalues --- 0.15820 0.17588 0.20522 0.21945 0.22093 Eigenvalues --- 0.24037 0.25648 0.28639 0.29395 0.31838 Eigenvalues --- 0.31916 0.31967 0.33695 0.33700 0.33757 Eigenvalues --- 0.33877 0.34021 0.34718 0.36173 0.37246 Eigenvalues --- 0.37334 0.40042 0.41024 0.43142 0.44416 Eigenvalues --- 0.45630 0.46296 0.48925 0.53976 0.68903 Eigenvalues --- 1.747251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08637810D-04 EMin= 4.04466733D-03 Quartic linear search produced a step of 0.43301. Iteration 1 RMS(Cart)= 0.01600821 RMS(Int)= 0.00017869 Iteration 2 RMS(Cart)= 0.00023207 RMS(Int)= 0.00003428 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003428 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84475 0.00196 0.00042 0.00280 0.00322 2.84797 R2 2.91739 -0.00106 -0.00157 -0.00066 -0.00222 2.91517 R3 2.09697 -0.00009 0.00204 -0.00254 -0.00050 2.09647 R4 2.10407 -0.00085 -0.00199 -0.00166 -0.00365 2.10041 R5 2.58712 -0.00038 0.00038 0.00003 0.00041 2.58753 R6 2.06320 -0.00042 0.00078 -0.00074 0.00004 2.06324 R7 4.15309 0.01613 0.00000 0.00000 0.00000 4.15309 R8 2.70413 -0.00077 0.00036 0.00075 0.00110 2.70523 R9 2.05288 -0.00007 -0.00042 -0.00007 -0.00049 2.05239 R10 2.58596 0.00034 -0.00030 0.00145 0.00116 2.58712 R11 2.05146 0.00020 0.00001 0.00052 0.00052 2.05198 R12 2.85158 0.00056 -0.00018 0.00027 0.00010 2.85168 R13 2.05940 0.00001 0.00071 0.00039 0.00110 2.06049 R14 4.15740 0.01890 0.00000 0.00000 0.00000 4.15740 R15 2.08556 0.00079 0.00185 0.00229 0.00414 2.08970 R16 2.10247 -0.00034 -0.00207 -0.00071 -0.00277 2.09970 R17 4.12943 0.00087 0.04891 0.02028 0.06919 4.19862 R18 2.07385 -0.00006 0.00041 -0.00047 -0.00006 2.07379 R19 2.07569 -0.00027 -0.00017 -0.00085 -0.00102 2.07468 R20 2.74662 0.00044 0.00152 -0.00067 0.00082 2.74744 R21 2.74756 -0.00006 0.00020 -0.00169 -0.00148 2.74608 R22 2.60743 0.00030 -0.00028 -0.00003 -0.00029 2.60714 R23 2.02309 0.00049 0.00028 0.00030 0.00058 2.02367 R24 2.66157 0.00066 0.00047 0.00009 0.00054 2.66211 R25 2.02687 -0.00009 -0.00115 0.00186 0.00072 2.02759 R26 2.66465 0.00003 0.00253 -0.00044 0.00212 2.66677 A1 1.97527 0.00021 0.00041 0.00082 0.00119 1.97647 A2 1.95332 -0.00151 -0.00119 -0.00720 -0.00839 1.94493 A3 1.87896 -0.00050 0.00167 0.00183 0.00348 1.88243 A4 1.91472 0.00157 -0.00166 0.00114 -0.00053 1.91418 A5 1.90747 0.00024 0.00265 0.00136 0.00400 1.91147 A6 1.82740 -0.00005 -0.00182 0.00237 0.00056 1.82796 A7 2.13071 -0.00018 -0.00015 -0.00265 -0.00282 2.12789 A8 2.00642 0.00010 -0.00085 0.00051 -0.00034 2.00608 A9 2.09751 0.00011 0.00033 0.00130 0.00162 2.09914 A10 2.06793 -0.00008 -0.00073 -0.00057 -0.00131 2.06662 A11 2.11736 0.00031 0.00118 0.00132 0.00250 2.11986 A12 2.07946 -0.00021 -0.00088 -0.00070 -0.00158 2.07788 A13 2.06299 0.00027 0.00022 0.00014 0.00035 2.06335 A14 2.08049 -0.00043 -0.00093 -0.00163 -0.00256 2.07793 A15 2.12183 0.00014 0.00089 0.00062 0.00151 2.12334 A16 2.10896 0.00015 0.00072 -0.00084 -0.00013 2.10883 A17 2.10860 -0.00012 -0.00032 0.00017 -0.00017 2.10843 A18 2.01322 -0.00002 -0.00188 -0.00025 -0.00215 2.01107 A19 1.97194 -0.00032 -0.00006 -0.00026 -0.00034 1.97160 A20 1.92372 0.00031 -0.00237 0.00086 -0.00151 1.92220 A21 1.90556 0.00007 0.00332 0.00121 0.00452 1.91008 A22 1.94413 -0.00004 -0.00191 0.00027 -0.00165 1.94248 A23 1.87118 0.00010 0.00247 -0.00051 0.00195 1.87313 A24 1.84155 -0.00011 -0.00119 -0.00169 -0.00286 1.83869 A25 1.74514 0.00075 -0.00060 -0.00031 -0.00092 1.74422 A26 2.02159 0.00058 0.00185 0.00300 0.00485 2.02644 A27 1.90075 -0.00038 0.00017 -0.00248 -0.00230 1.89844 A28 1.89603 -0.00009 -0.00068 0.00049 -0.00016 1.89586 A29 1.88814 -0.00019 -0.00079 -0.00003 -0.00078 1.88737 A30 1.89048 -0.00034 0.00024 -0.00106 -0.00079 1.88970 A31 1.86043 0.00044 -0.00102 -0.00012 -0.00129 1.85914 A32 2.32932 0.00087 0.00188 0.00125 0.00315 2.33246 A33 1.91862 -0.00062 0.00075 -0.00215 -0.00153 1.91709 A34 1.96541 -0.00032 -0.00109 -0.00510 -0.00617 1.95924 A35 2.32240 -0.00071 0.00295 0.00608 0.00901 2.33140 A36 1.91146 0.00082 -0.00116 0.00135 0.00011 1.91158 A37 1.96241 0.00016 -0.00547 -0.00517 -0.01062 1.95179 A38 1.81214 -0.00168 -0.01790 -0.00374 -0.02165 1.79049 A39 1.86490 -0.00011 0.00056 -0.00002 0.00032 1.86521 A40 1.86759 -0.00055 0.00115 -0.00119 -0.00013 1.86746 D1 0.42497 -0.00004 0.00084 0.01170 0.01255 0.43752 D2 -3.04625 0.00006 -0.00136 0.00925 0.00790 -3.03835 D3 2.59933 0.00103 -0.00202 0.00814 0.00612 2.60545 D4 -0.87189 0.00114 -0.00422 0.00569 0.00147 -0.87042 D5 -1.68494 -0.00013 -0.00386 0.00822 0.00435 -1.68059 D6 1.12703 -0.00002 -0.00607 0.00577 -0.00030 1.12673 D7 0.12356 -0.00008 -0.00083 -0.01031 -0.01114 0.11242 D8 2.31115 -0.00013 -0.00528 -0.00948 -0.01476 2.29639 D9 -1.95685 -0.00005 -0.00612 -0.01033 -0.01646 -1.97332 D10 -2.07162 0.00052 0.00176 -0.00231 -0.00055 -2.07217 D11 0.11597 0.00047 -0.00270 -0.00148 -0.00417 0.11180 D12 2.13115 0.00055 -0.00354 -0.00233 -0.00587 2.12528 D13 2.21724 -0.00041 0.00337 -0.00651 -0.00313 2.21411 D14 -1.87836 -0.00046 -0.00109 -0.00568 -0.00675 -1.88510 D15 0.13683 -0.00038 -0.00193 -0.00653 -0.00846 0.12837 D16 -0.47189 -0.00299 0.00276 -0.00071 0.00203 -0.46985 D17 1.73578 -0.00263 0.00112 -0.00412 -0.00299 1.73278 D18 -2.50226 -0.00162 0.00243 -0.00071 0.00171 -2.50055 D19 -0.53432 0.00019 -0.00115 -0.00347 -0.00462 -0.53894 D20 2.81421 0.00015 0.00140 -0.00368 -0.00228 2.81194 D21 2.95363 0.00009 0.00138 -0.00070 0.00069 2.95431 D22 0.01898 0.00004 0.00393 -0.00091 0.00303 0.02201 D23 0.03333 -0.00004 0.00186 -0.00516 -0.00330 0.03003 D24 -2.90953 0.00000 0.00077 -0.00046 0.00030 -2.90923 D25 2.97256 0.00006 -0.00039 -0.00472 -0.00510 2.96747 D26 0.02970 0.00011 -0.00148 -0.00001 -0.00149 0.02821 D27 0.55064 0.00014 -0.00189 0.00612 0.00423 0.55487 D28 -2.94895 0.00017 -0.00723 0.00306 -0.00417 -2.95312 D29 -2.79463 0.00002 -0.00099 0.00102 0.00004 -2.79460 D30 -0.01104 0.00006 -0.00633 -0.00203 -0.00836 -0.01940 D31 -0.60926 0.00011 0.00134 0.00261 0.00395 -0.60531 D32 -2.78579 -0.00002 0.00607 0.00145 0.00753 -2.77826 D33 1.49091 0.00008 0.00706 0.00362 0.01069 1.50160 D34 2.87181 0.00011 0.00614 0.00542 0.01155 2.88336 D35 0.69529 -0.00003 0.01087 0.00426 0.01512 0.71041 D36 -1.31121 0.00007 0.01186 0.00642 0.01829 -1.29292 D37 -0.61826 -0.00853 0.00020 -0.00357 -0.00337 -0.62164 D38 -1.98813 0.00045 -0.00294 0.03847 0.03555 -1.95258 D39 2.08425 0.00012 -0.00484 0.03640 0.03155 2.11579 D40 0.05446 0.00038 -0.00420 0.03771 0.03351 0.08796 D41 1.99214 -0.00068 0.00306 -0.02882 -0.02576 1.96638 D42 -2.08181 -0.00025 0.00508 -0.02546 -0.02034 -2.10215 D43 -0.05358 -0.00042 0.00376 -0.02609 -0.02230 -0.07588 D44 0.04998 -0.00137 0.01502 -0.00348 0.01156 0.06154 D45 2.70852 -0.00050 0.00341 0.00069 0.00407 2.71259 D46 -2.65686 -0.00096 0.01086 0.01580 0.02670 -2.63016 D47 0.00168 -0.00010 -0.00075 0.01997 0.01922 0.02090 D48 -0.03561 -0.00017 0.00310 -0.03602 -0.03291 -0.06851 D49 -2.83966 -0.00020 -0.00085 -0.02261 -0.02348 -2.86314 D50 -1.04375 -0.00330 -0.01371 0.00197 -0.01175 -1.05551 D51 2.59127 -0.00430 -0.00276 -0.00372 -0.00646 2.58481 D52 0.03298 0.00032 -0.00190 0.00451 0.00258 0.03556 D53 2.79863 0.00068 -0.00877 0.01073 0.00206 2.80069 Item Value Threshold Converged? Maximum Force 0.007251 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.072486 0.001800 NO RMS Displacement 0.016010 0.001200 NO Predicted change in Energy=-1.361402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636120 -0.517412 -1.480095 2 6 0 -0.145437 -0.366933 -1.642908 3 6 0 0.513974 0.769248 -1.256712 4 6 0 -0.182879 2.017845 -1.325485 5 6 0 -1.487432 2.009146 -1.740635 6 6 0 -2.384239 0.831305 -1.447986 7 1 0 -2.067076 -1.164842 -2.271222 8 1 0 0.400620 -1.303719 -1.770664 9 1 0 1.587082 0.772662 -1.089408 10 1 0 0.380381 2.941812 -1.235387 11 1 0 -2.004557 2.939647 -1.976529 12 1 0 -3.248592 0.803639 -2.137168 13 6 0 1.131229 1.883473 -4.360909 14 6 0 -1.040578 1.377751 -3.800164 15 6 0 -0.321182 0.201256 -3.758625 16 1 0 1.774077 2.316734 -3.584169 17 1 0 -2.079120 1.604806 -3.929234 18 1 0 -0.582991 -0.830861 -3.890607 19 1 0 1.456590 2.036706 -5.398203 20 8 0 -0.207445 2.433047 -4.220580 21 8 0 1.017863 0.454006 -4.125429 22 1 0 -1.821611 -1.067641 -0.532333 23 1 0 -2.818654 0.989253 -0.437585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507079 0.000000 3 C 2.515610 1.369261 0.000000 4 C 2.926319 2.406102 1.431548 0.000000 5 C 2.544304 2.730614 2.403571 1.369045 0.000000 6 C 1.542644 2.546764 2.905180 2.503771 1.509044 7 H 1.109402 2.173507 3.381087 3.817606 3.269817 8 H 2.202503 1.091818 2.138735 3.401683 3.813229 9 H 3.493703 2.146314 1.086078 2.176919 3.377222 10 H 4.011532 3.374960 2.176773 1.085861 2.147992 11 H 3.511901 3.808031 3.401730 2.142916 1.090365 12 H 2.185632 3.353223 3.864361 3.395839 2.170753 13 C 4.660639 3.752564 3.355375 3.310398 3.706618 14 C 3.054347 2.915297 3.042377 2.696184 2.200000 15 C 2.727131 2.197722 2.698086 3.039621 2.949727 16 H 4.908049 3.828197 3.065881 3.003442 3.759078 17 H 3.270832 3.585272 3.816368 3.247436 2.302944 18 H 2.649132 2.336415 3.271251 3.854228 3.675056 19 H 5.607134 4.737744 4.432485 4.390359 4.695299 20 O 4.272771 3.806327 3.474649 2.924820 2.822798 21 O 3.871056 2.861838 2.929645 3.424480 3.792388 22 H 1.111491 2.129303 3.058405 3.582563 3.322391 23 H 2.180654 3.230810 3.438863 2.965413 2.123739 6 7 8 9 10 6 C 0.000000 7 H 2.182410 0.000000 8 H 3.523902 2.521779 0.000000 9 H 3.987908 4.301567 2.486597 0.000000 10 H 3.484618 4.891586 4.279190 2.486494 0.000000 11 H 2.206495 4.115529 4.881947 4.287503 2.497444 12 H 1.105823 2.299754 4.229898 4.947981 4.307487 13 C 4.685157 4.887553 4.171493 3.484885 3.384190 14 C 2.763471 3.139449 3.658716 3.823471 3.323176 15 C 3.161047 2.669595 2.595754 3.330570 3.790722 16 H 4.905239 5.347864 4.275847 2.939891 2.801765 17 H 2.616867 3.228017 4.389539 4.711488 3.885041 18 H 3.460302 2.221814 2.384375 3.889373 4.712892 19 H 5.639963 5.695976 5.043070 4.492277 4.393914 20 O 3.871858 4.494778 4.509463 3.972587 3.084762 21 O 4.345729 3.946594 3.002583 3.105314 3.866252 22 H 2.181964 1.758817 2.554899 3.913597 4.628042 23 H 1.111114 2.926981 4.171156 4.458957 3.831814 11 12 13 14 15 11 H 0.000000 12 H 2.477087 0.000000 13 C 4.078471 5.029304 0.000000 14 C 2.587357 2.823205 2.299334 0.000000 15 C 3.675378 3.400253 2.302629 1.379637 0.000000 16 H 4.153384 5.441551 1.097403 2.975000 2.982581 17 H 2.366520 2.284958 3.251206 1.070879 2.255971 18 H 4.461084 3.584909 3.244587 2.257329 1.072953 19 H 4.950020 5.856069 1.097871 3.037071 3.036045 20 O 2.919249 4.030403 1.453882 1.408726 2.281936 21 O 4.464438 4.719965 1.453162 2.279536 1.411195 22 H 4.263511 2.848414 5.664480 4.155560 3.777612 23 H 2.614410 1.762919 5.638588 3.823535 4.229375 16 17 18 19 20 16 H 0.000000 17 H 3.933578 0.000000 18 H 3.944240 2.858735 0.000000 19 H 1.862776 3.853006 3.828274 0.000000 20 O 2.084461 2.067373 3.301971 2.076752 0.000000 21 O 2.081964 3.309704 2.066098 2.077829 2.329601 22 H 5.804883 4.329806 3.587235 6.637791 5.335121 23 H 5.723318 3.621799 4.498263 6.631938 4.818091 21 22 23 21 O 0.000000 22 H 4.825802 0.000000 23 H 5.348415 2.287768 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.058740 0.759769 -0.617817 2 6 0 1.040421 1.365400 0.313593 3 6 0 0.619948 0.719439 1.445322 4 6 0 0.589507 -0.711779 1.441125 5 6 0 1.016910 -1.365111 0.316505 6 6 0 2.104682 -0.780740 -0.550950 7 1 0 1.892603 1.083350 -1.665894 8 1 0 0.912738 2.445388 0.216681 9 1 0 0.136146 1.254900 2.256976 10 1 0 0.060742 -1.230355 2.235216 11 1 0 0.851626 -2.436134 0.196142 12 1 0 2.077417 -1.206999 -1.570952 13 6 0 -2.441914 -0.032747 0.297385 14 6 0 -0.624707 -0.656998 -0.965552 15 6 0 -0.649571 0.722086 -0.935430 16 1 0 -2.343175 -0.065706 1.389840 17 1 0 -0.200433 -1.373994 -1.638373 18 1 0 -0.292031 1.483042 -1.602019 19 1 0 -3.467148 -0.034897 -0.095310 20 8 0 -1.737289 -1.170568 -0.270630 21 8 0 -1.768404 1.157557 -0.193777 22 1 0 3.054880 1.173040 -0.348888 23 1 0 3.078079 -1.103455 -0.123252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566592 1.0709469 0.9817640 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6541847709 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008432 0.000954 0.001582 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813164307840E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 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 -0.002754470 -0.000521902 -0.000174772 2 6 0.003203336 -0.005358504 0.016873158 3 6 -0.000742782 0.000653803 -0.000108276 4 6 0.000240423 -0.001219924 -0.000123604 5 6 -0.003514841 0.005945934 0.017788760 6 6 0.000950518 -0.000626078 -0.000996813 7 1 0.001237545 0.000115019 0.000833994 8 1 -0.000343738 0.000532549 -0.000524829 9 1 -0.000000103 0.000066668 0.000042592 10 1 0.000001868 0.000012986 0.000142447 11 1 0.000356786 -0.000180193 -0.000274724 12 1 0.000020511 0.000232701 0.000048784 13 6 0.000540304 0.000374288 0.000244232 14 6 0.002238739 -0.006736807 -0.017108976 15 6 -0.002671732 0.005300361 -0.018114188 16 1 -0.000233185 -0.000110520 0.000368856 17 1 -0.000199277 0.000407234 -0.000924562 18 1 0.000802897 0.000440032 0.001136226 19 1 -0.000141553 -0.000020432 0.000103117 20 8 0.000364731 0.001005360 0.000228914 21 8 0.000242789 -0.001020232 -0.000010087 22 1 0.000321484 0.000760696 0.000258011 23 1 0.000079749 -0.000053041 0.000291741 ------------------------------------------------------------------- Cartesian Forces: Max 0.018114188 RMS 0.004532200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018166296 RMS 0.002421017 Search for a local minimum. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.77D-04 DEPred=-1.36D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.9276D+00 3.7887D-01 Trust test= 1.30D+00 RLast= 1.26D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00756 0.00973 0.01636 0.01761 Eigenvalues --- 0.02184 0.02246 0.02272 0.02348 0.02511 Eigenvalues --- 0.02718 0.02961 0.04886 0.05214 0.06347 Eigenvalues --- 0.06904 0.07210 0.07690 0.08030 0.09550 Eigenvalues --- 0.10038 0.10570 0.11165 0.11535 0.11725 Eigenvalues --- 0.13920 0.14421 0.15042 0.15105 0.15664 Eigenvalues --- 0.15830 0.17548 0.20449 0.21644 0.22180 Eigenvalues --- 0.23997 0.25729 0.28679 0.29413 0.31862 Eigenvalues --- 0.31917 0.31973 0.33378 0.33706 0.33742 Eigenvalues --- 0.33775 0.34159 0.34709 0.36185 0.37252 Eigenvalues --- 0.37420 0.39594 0.41120 0.42966 0.44476 Eigenvalues --- 0.45612 0.46275 0.48479 0.54149 0.66709 Eigenvalues --- 1.475871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42964927D-04 EMin= 4.25968565D-03 Quartic linear search produced a step of 0.44908. Iteration 1 RMS(Cart)= 0.01290422 RMS(Int)= 0.00008106 Iteration 2 RMS(Cart)= 0.00014393 RMS(Int)= 0.00002242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002242 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84797 0.00113 0.00144 0.00170 0.00314 2.85110 R2 2.91517 -0.00062 -0.00100 -0.00181 -0.00280 2.91237 R3 2.09647 0.00012 -0.00023 -0.00138 -0.00161 2.09485 R4 2.10041 -0.00021 -0.00164 -0.00158 -0.00322 2.09720 R5 2.58753 -0.00041 0.00018 -0.00078 -0.00060 2.58693 R6 2.06324 -0.00057 0.00002 -0.00125 -0.00123 2.06200 R7 4.15309 0.01614 0.00000 0.00000 0.00000 4.15309 R8 2.70523 -0.00124 0.00049 -0.00124 -0.00074 2.70450 R9 2.05239 0.00001 -0.00022 -0.00011 -0.00033 2.05206 R10 2.58712 -0.00031 0.00052 -0.00108 -0.00056 2.58656 R11 2.05198 0.00002 0.00023 0.00006 0.00029 2.05227 R12 2.85168 0.00045 0.00004 -0.00055 -0.00050 2.85118 R13 2.06049 -0.00026 0.00049 -0.00042 0.00007 2.06056 R14 4.15740 0.01817 0.00000 0.00000 0.00000 4.15740 R15 2.08970 -0.00005 0.00186 0.00067 0.00253 2.09223 R16 2.09970 0.00023 -0.00124 -0.00012 -0.00137 2.09833 R17 4.19862 0.00024 0.03107 0.00122 0.03228 4.23090 R18 2.07379 0.00008 -0.00003 0.00043 0.00041 2.07420 R19 2.07468 -0.00014 -0.00046 -0.00055 -0.00100 2.07367 R20 2.74744 0.00033 0.00037 0.00080 0.00116 2.74860 R21 2.74608 0.00045 -0.00067 0.00222 0.00155 2.74763 R22 2.60714 0.00021 -0.00013 0.00059 0.00046 2.60759 R23 2.02367 0.00039 0.00026 0.00089 0.00115 2.02482 R24 2.66211 0.00076 0.00024 0.00254 0.00278 2.66488 R25 2.02759 -0.00065 0.00032 0.00066 0.00097 2.02856 R26 2.66677 -0.00007 0.00095 0.00080 0.00176 2.66853 A1 1.97647 -0.00020 0.00054 -0.00070 -0.00022 1.97625 A2 1.94493 -0.00057 -0.00377 -0.00597 -0.00973 1.93519 A3 1.88243 -0.00058 0.00156 0.00007 0.00166 1.88409 A4 1.91418 0.00133 -0.00024 0.00284 0.00261 1.91679 A5 1.91147 0.00022 0.00180 0.00001 0.00179 1.91326 A6 1.82796 -0.00022 0.00025 0.00414 0.00438 1.83234 A7 2.12789 -0.00009 -0.00126 -0.00268 -0.00399 2.12391 A8 2.00608 0.00006 -0.00015 0.00074 0.00061 2.00669 A9 2.09914 0.00005 0.00073 0.00165 0.00238 2.10152 A10 2.06662 0.00017 -0.00059 -0.00030 -0.00090 2.06572 A11 2.11986 -0.00001 0.00112 0.00054 0.00166 2.12152 A12 2.07788 -0.00015 -0.00071 -0.00067 -0.00137 2.07651 A13 2.06335 0.00028 0.00016 0.00014 0.00028 2.06363 A14 2.07793 -0.00017 -0.00115 -0.00024 -0.00139 2.07654 A15 2.12334 -0.00010 0.00068 0.00029 0.00097 2.12431 A16 2.10883 -0.00005 -0.00006 -0.00108 -0.00116 2.10766 A17 2.10843 -0.00017 -0.00007 -0.00027 -0.00035 2.10808 A18 2.01107 0.00025 -0.00096 0.00082 -0.00015 2.01092 A19 1.97160 -0.00001 -0.00015 0.00072 0.00055 1.97215 A20 1.92220 0.00020 -0.00068 0.00099 0.00032 1.92252 A21 1.91008 -0.00013 0.00203 -0.00026 0.00177 1.91186 A22 1.94248 0.00002 -0.00074 0.00007 -0.00067 1.94181 A23 1.87313 -0.00013 0.00087 -0.00062 0.00026 1.87339 A24 1.83869 0.00004 -0.00128 -0.00109 -0.00238 1.83631 A25 1.74422 0.00123 -0.00041 0.00391 0.00347 1.74769 A26 2.02644 0.00027 0.00218 0.00182 0.00399 2.03043 A27 1.89844 -0.00006 -0.00103 -0.00041 -0.00144 1.89701 A28 1.89586 -0.00018 -0.00007 -0.00020 -0.00026 1.89560 A29 1.88737 -0.00027 -0.00035 -0.00147 -0.00180 1.88557 A30 1.88970 -0.00004 -0.00035 0.00033 -0.00001 1.88969 A31 1.85914 0.00030 -0.00058 -0.00021 -0.00087 1.85828 A32 2.33246 0.00047 0.00141 0.00406 0.00549 2.33796 A33 1.91709 -0.00026 -0.00069 0.00125 0.00048 1.91758 A34 1.95924 -0.00009 -0.00277 -0.00198 -0.00473 1.95451 A35 2.33140 -0.00113 0.00405 0.00220 0.00625 2.33766 A36 1.91158 0.00053 0.00005 -0.00088 -0.00088 1.91069 A37 1.95179 0.00078 -0.00477 -0.00243 -0.00716 1.94463 A38 1.79049 -0.00191 -0.00972 0.00056 -0.00916 1.78133 A39 1.86521 -0.00021 0.00014 -0.00025 -0.00022 1.86499 A40 1.86746 -0.00037 -0.00006 0.00079 0.00064 1.86810 D1 0.43752 -0.00019 0.00564 0.01118 0.01681 0.45433 D2 -3.03835 -0.00011 0.00355 0.01060 0.01414 -3.02421 D3 2.60545 0.00097 0.00275 0.00973 0.01250 2.61796 D4 -0.87042 0.00105 0.00066 0.00915 0.00984 -0.86058 D5 -1.68059 0.00007 0.00195 0.01156 0.01352 -1.66707 D6 1.12673 0.00015 -0.00013 0.01098 0.01086 1.13758 D7 0.11242 0.00001 -0.00500 -0.00830 -0.01331 0.09911 D8 2.29639 0.00018 -0.00663 -0.00690 -0.01353 2.28286 D9 -1.97332 0.00027 -0.00739 -0.00780 -0.01520 -1.98852 D10 -2.07217 -0.00012 -0.00025 -0.00214 -0.00237 -2.07454 D11 0.11180 0.00005 -0.00187 -0.00074 -0.00260 0.10921 D12 2.12528 0.00014 -0.00264 -0.00164 -0.00427 2.12101 D13 2.21411 -0.00071 -0.00141 -0.00866 -0.01007 2.20404 D14 -1.88510 -0.00053 -0.00303 -0.00726 -0.01029 -1.89540 D15 0.12837 -0.00045 -0.00380 -0.00816 -0.01196 0.11641 D16 -0.46985 -0.00265 0.00091 -0.00759 -0.00663 -0.47649 D17 1.73278 -0.00234 -0.00134 -0.01073 -0.01205 1.72073 D18 -2.50055 -0.00157 0.00077 -0.00712 -0.00631 -2.50686 D19 -0.53894 0.00013 -0.00207 -0.00648 -0.00853 -0.54748 D20 2.81194 0.00005 -0.00102 -0.00403 -0.00504 2.80690 D21 2.95431 0.00004 0.00031 -0.00564 -0.00531 2.94901 D22 0.02201 -0.00004 0.00136 -0.00319 -0.00181 0.02020 D23 0.03003 -0.00003 -0.00148 -0.00107 -0.00254 0.02748 D24 -2.90923 -0.00008 0.00014 -0.00208 -0.00194 -2.91117 D25 2.96747 0.00006 -0.00229 -0.00331 -0.00557 2.96189 D26 0.02821 0.00001 -0.00067 -0.00432 -0.00497 0.02324 D27 0.55487 -0.00003 0.00190 0.00348 0.00538 0.56025 D28 -2.95312 0.00013 -0.00187 0.00190 0.00003 -2.95309 D29 -2.79460 0.00002 0.00002 0.00445 0.00447 -2.79013 D30 -0.01940 0.00018 -0.00376 0.00287 -0.00088 -0.02028 D31 -0.60531 0.00014 0.00177 0.00178 0.00357 -0.60175 D32 -2.77826 -0.00014 0.00338 -0.00013 0.00325 -2.77501 D33 1.50160 -0.00012 0.00480 0.00148 0.00629 1.50789 D34 2.88336 0.00007 0.00519 0.00347 0.00866 2.89201 D35 0.71041 -0.00021 0.00679 0.00155 0.00834 0.71875 D36 -1.29292 -0.00019 0.00821 0.00317 0.01138 -1.28154 D37 -0.62164 -0.00715 -0.00152 0.01275 0.01124 -0.61040 D38 -1.95258 0.00018 0.01597 -0.00803 0.00794 -1.94464 D39 2.11579 0.00006 0.01417 -0.00904 0.00512 2.12091 D40 0.08796 0.00009 0.01505 -0.00859 0.00645 0.09441 D41 1.96638 -0.00041 -0.01157 -0.00338 -0.01495 1.95143 D42 -2.10215 -0.00022 -0.00914 -0.00103 -0.01015 -2.11229 D43 -0.07588 -0.00040 -0.01001 -0.00269 -0.01269 -0.08856 D44 0.06154 -0.00109 0.00519 -0.00651 -0.00131 0.06023 D45 2.71259 -0.00028 0.00183 -0.01030 -0.00849 2.70410 D46 -2.63016 -0.00135 0.01199 -0.01540 -0.00338 -2.63354 D47 0.02090 -0.00054 0.00863 -0.01920 -0.01057 0.01033 D48 -0.06851 0.00028 -0.01478 0.01704 0.00227 -0.06625 D49 -2.86314 -0.00009 -0.01055 0.00868 -0.00186 -2.86500 D50 -1.05551 -0.00242 -0.00528 -0.01487 -0.02018 -1.07569 D51 2.58481 -0.00318 -0.00290 -0.01135 -0.01425 2.57056 D52 0.03556 0.00057 0.00116 0.01328 0.01443 0.04999 D53 2.80069 0.00062 0.00092 0.01168 0.01265 2.81333 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.061619 0.001800 NO RMS Displacement 0.012934 0.001200 NO Predicted change in Energy=-9.037848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634099 -0.516776 -1.468591 2 6 0 -0.143729 -0.367324 -1.649577 3 6 0 0.516847 0.768920 -1.266692 4 6 0 -0.181235 2.016455 -1.334153 5 6 0 -1.486084 2.006863 -1.747378 6 6 0 -2.381981 0.830587 -1.447104 7 1 0 -2.063458 -1.172619 -2.252429 8 1 0 0.400213 -1.303632 -1.784098 9 1 0 1.590789 0.775075 -1.106078 10 1 0 0.382594 2.940347 -1.244986 11 1 0 -2.003975 2.937261 -1.982166 12 1 0 -3.246651 0.797944 -2.137820 13 6 0 1.131621 1.883311 -4.343721 14 6 0 -1.048400 1.377496 -3.809495 15 6 0 -0.331347 0.199409 -3.764666 16 1 0 1.763627 2.304992 -3.551561 17 1 0 -2.084457 1.612699 -3.948602 18 1 0 -0.587373 -0.834069 -3.901434 19 1 0 1.468814 2.047966 -5.374907 20 8 0 -0.207966 2.435001 -4.214471 21 8 0 1.010139 0.450694 -4.127110 22 1 0 -1.810442 -1.056154 -0.514859 23 1 0 -2.819543 0.996482 -0.440138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508739 0.000000 3 C 2.514030 1.368946 0.000000 4 C 2.923379 2.404849 1.431158 0.000000 5 C 2.543302 2.729147 2.403184 1.368750 0.000000 6 C 1.541160 2.546714 2.905090 2.502463 1.508781 7 H 1.108549 2.167323 3.376273 3.815256 3.270709 8 H 2.203886 1.091166 2.139343 3.400517 3.810360 9 H 3.492877 2.146863 1.085903 2.175572 3.375754 10 H 4.008584 3.373633 2.175682 1.086016 2.148429 11 H 3.511544 3.806759 3.401198 2.142472 1.090402 12 H 2.185562 3.350276 3.863110 3.395205 2.171065 13 C 4.655749 3.735008 3.329853 3.286156 3.688990 14 C 3.067758 2.920286 3.047328 2.699549 2.200000 15 C 2.735332 2.197723 2.698823 3.038352 2.944445 16 H 4.883204 3.794315 3.022351 2.963552 3.728885 17 H 3.299688 3.601726 3.830325 3.258929 2.314909 18 H 2.667402 2.342121 3.275781 3.857638 3.676756 19 H 5.609392 4.723558 4.406771 4.364786 4.678897 20 O 4.276295 3.799451 3.462742 2.910692 2.811305 21 O 3.872430 2.852847 2.920034 3.416371 3.783638 22 H 1.109788 2.130728 3.051626 3.573021 3.317587 23 H 2.180125 3.237698 3.444775 2.966526 2.123172 6 7 8 9 10 6 C 0.000000 7 H 2.182392 0.000000 8 H 3.522649 2.511209 0.000000 9 H 3.987766 4.296644 2.489620 0.000000 10 H 3.483506 4.890255 4.278121 2.483432 0.000000 11 H 2.206186 4.119186 4.878989 4.285429 2.497830 12 H 1.107163 2.301347 4.223903 4.946295 4.307953 13 C 4.673758 4.890883 4.152497 3.452732 3.358650 14 C 2.767389 3.155611 3.659120 3.825793 3.326703 15 C 3.158255 2.677598 2.591710 3.330779 3.790942 16 H 4.877363 5.331801 4.243229 2.889794 2.762466 17 H 2.637748 3.261202 4.400415 4.721122 3.893396 18 H 3.466328 2.238897 2.383050 3.892011 4.716330 19 H 5.633673 5.709552 5.026831 4.456236 4.362622 20 O 3.867661 4.506371 4.500441 3.956385 3.069524 21 O 4.339727 3.949250 2.989879 3.093382 3.859900 22 H 2.180717 1.759752 2.561095 3.907852 4.616764 23 H 1.110389 2.925929 4.178945 4.465817 3.831458 11 12 13 14 15 11 H 0.000000 12 H 2.478941 0.000000 13 C 4.064446 5.021283 0.000000 14 C 2.585561 2.821823 2.300812 0.000000 15 C 3.670262 3.391735 2.304584 1.379878 0.000000 16 H 4.130084 5.419662 1.097617 2.972251 2.977887 17 H 2.372302 2.300750 3.251540 1.071488 2.259340 18 H 4.462431 3.584070 3.245723 2.260977 1.073468 19 H 4.935768 5.854647 1.097340 3.039146 3.041483 20 O 2.908797 4.028155 1.454498 1.410195 2.283729 21 O 4.457430 4.711487 1.453984 2.279785 1.412124 22 H 4.258851 2.852083 5.652997 4.166292 3.784891 23 H 2.609526 1.761807 5.624600 3.825531 4.228348 16 17 18 19 20 16 H 0.000000 17 H 3.929970 0.000000 18 H 3.937426 2.868825 0.000000 19 H 1.864824 3.853510 3.834730 0.000000 20 O 2.084114 2.065935 3.305868 2.075572 0.000000 21 O 2.082648 3.310384 2.062424 2.078138 2.329997 22 H 5.769994 4.357574 3.607507 6.633939 5.333218 23 H 5.691977 3.637224 4.507113 6.621750 4.809913 21 22 23 21 O 0.000000 22 H 4.824378 0.000000 23 H 5.343979 2.288489 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.067871 0.756918 -0.605760 2 6 0 1.035674 1.365540 0.310996 3 6 0 0.609529 0.722298 1.441772 4 6 0 0.579167 -0.708535 1.439320 5 6 0 1.009155 -1.363472 0.316981 6 6 0 2.103771 -0.782574 -0.543713 7 1 0 1.910838 1.087433 -1.652173 8 1 0 0.905486 2.443881 0.206721 9 1 0 0.118911 1.257493 2.249265 10 1 0 0.047576 -1.224863 2.233202 11 1 0 0.843893 -2.434711 0.198183 12 1 0 2.077855 -1.206237 -1.566282 13 6 0 -2.429615 -0.028032 0.306638 14 6 0 -0.627076 -0.661481 -0.975287 15 6 0 -0.645770 0.717987 -0.947339 16 1 0 -2.310986 -0.054385 1.397508 17 1 0 -0.214390 -1.386193 -1.648019 18 1 0 -0.292807 1.481364 -1.614427 19 1 0 -3.459816 -0.033192 -0.071270 20 8 0 -1.734342 -1.170291 -0.265551 21 8 0 -1.762655 1.158723 -0.204093 22 1 0 3.060280 1.164584 -0.321925 23 1 0 3.072899 -1.114520 -0.115269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563052 1.0743882 0.9848426 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8159595316 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001183 0.001000 0.000553 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824838969271E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9998 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 -0.000969161 -0.000633303 -0.001717036 2 6 0.002285506 -0.005471455 0.017260030 3 6 -0.000366112 0.000985512 -0.000254100 4 6 0.000809360 -0.000900306 0.000157508 5 6 -0.004144641 0.006127158 0.017696345 6 6 -0.000023006 -0.000244609 -0.001891502 7 1 0.000373033 -0.000169593 0.000737666 8 1 -0.000232841 0.000359665 -0.000411152 9 1 0.000129606 -0.000090470 0.000072518 10 1 -0.000131346 0.000065144 0.000095250 11 1 0.000351511 -0.000190988 -0.000384362 12 1 0.000489389 0.000215966 0.000295158 13 6 -0.000292577 -0.000077622 0.000422929 14 6 0.002758802 -0.006024429 -0.016267696 15 6 -0.002112798 0.005470129 -0.018491821 16 1 -0.000136441 -0.000106725 0.000084657 17 1 0.000085643 -0.000081836 -0.000422080 18 1 0.000202450 0.000842899 0.001372968 19 1 0.000130503 -0.000077675 0.000031710 20 8 0.000330642 -0.000093702 0.000076005 21 8 0.000143145 -0.000244561 0.000105148 22 1 0.000282584 0.000404573 0.000749788 23 1 0.000036748 -0.000063773 0.000682071 ------------------------------------------------------------------- Cartesian Forces: Max 0.018491821 RMS 0.004509043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017819226 RMS 0.002298746 Search for a local minimum. Step number 17 out of a maximum of 129 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 13 14 15 16 17 DE= -1.17D-04 DEPred=-9.04D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 2.9276D+00 2.3778D-01 Trust test= 1.29D+00 RLast= 7.93D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Eigenvalues --- 0.00407 0.00735 0.00946 0.01538 0.01909 Eigenvalues --- 0.02014 0.02187 0.02249 0.02352 0.02433 Eigenvalues --- 0.02681 0.02974 0.04879 0.05875 0.06297 Eigenvalues --- 0.06890 0.07296 0.07710 0.08121 0.09569 Eigenvalues --- 0.10042 0.10556 0.11184 0.11460 0.11764 Eigenvalues --- 0.14097 0.14338 0.15005 0.15071 0.15653 Eigenvalues --- 0.15881 0.17540 0.20328 0.21279 0.22309 Eigenvalues --- 0.24000 0.25872 0.28717 0.29402 0.31823 Eigenvalues --- 0.31921 0.31972 0.33294 0.33709 0.33731 Eigenvalues --- 0.33778 0.34305 0.34702 0.36811 0.37206 Eigenvalues --- 0.37909 0.39197 0.41031 0.42952 0.44503 Eigenvalues --- 0.45605 0.46484 0.48195 0.54418 0.66504 Eigenvalues --- 1.185441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.49823831D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41153 -0.41153 Iteration 1 RMS(Cart)= 0.00983336 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00008923 RMS(Int)= 0.00001430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001430 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85110 0.00052 0.00129 0.00185 0.00313 2.85424 R2 2.91237 0.00016 -0.00115 0.00064 -0.00051 2.91186 R3 2.09485 0.00013 -0.00066 -0.00182 -0.00249 2.09236 R4 2.09720 0.00040 -0.00132 0.00067 -0.00065 2.09654 R5 2.58693 0.00026 -0.00025 0.00069 0.00044 2.58738 R6 2.06200 -0.00037 -0.00051 -0.00105 -0.00156 2.06044 R7 4.15309 0.01613 0.00000 0.00000 0.00000 4.15309 R8 2.70450 -0.00070 -0.00030 -0.00053 -0.00083 2.70367 R9 2.05206 0.00014 -0.00014 0.00038 0.00025 2.05231 R10 2.58656 0.00037 -0.00023 0.00066 0.00043 2.58699 R11 2.05227 0.00000 0.00012 0.00016 0.00028 2.05255 R12 2.85118 0.00042 -0.00020 0.00054 0.00034 2.85152 R13 2.06056 -0.00025 0.00003 -0.00054 -0.00051 2.06005 R14 4.15740 0.01782 0.00000 0.00000 0.00000 4.15740 R15 2.09223 -0.00057 0.00104 -0.00075 0.00029 2.09253 R16 2.09833 0.00059 -0.00056 0.00153 0.00097 2.09930 R17 4.23090 0.00002 0.01328 -0.01722 -0.00395 4.22695 R18 2.07420 -0.00006 0.00017 -0.00007 0.00010 2.07429 R19 2.07367 0.00000 -0.00041 -0.00018 -0.00059 2.07308 R20 2.74860 -0.00006 0.00048 0.00001 0.00048 2.74908 R21 2.74763 -0.00033 0.00064 -0.00109 -0.00046 2.74717 R22 2.60759 -0.00073 0.00019 -0.00124 -0.00104 2.60655 R23 2.02482 -0.00005 0.00047 -0.00002 0.00045 2.02527 R24 2.66488 0.00002 0.00114 0.00038 0.00153 2.66641 R25 2.02856 -0.00087 0.00040 0.00046 0.00085 2.02941 R26 2.66853 -0.00031 0.00072 -0.00068 0.00004 2.66857 A1 1.97625 -0.00021 -0.00009 -0.00016 -0.00029 1.97596 A2 1.93519 0.00029 -0.00401 -0.00299 -0.00700 1.92820 A3 1.88409 -0.00064 0.00068 -0.00168 -0.00097 1.88313 A4 1.91679 0.00061 0.00107 0.00341 0.00450 1.92129 A5 1.91326 0.00019 0.00074 -0.00241 -0.00168 1.91158 A6 1.83234 -0.00027 0.00180 0.00401 0.00580 1.83814 A7 2.12391 0.00000 -0.00164 -0.00142 -0.00310 2.12081 A8 2.00669 0.00003 0.00025 0.00129 0.00156 2.00824 A9 2.10152 0.00001 0.00098 0.00142 0.00241 2.10393 A10 2.06572 0.00021 -0.00037 0.00080 0.00042 2.06614 A11 2.12152 -0.00017 0.00068 -0.00036 0.00033 2.12185 A12 2.07651 -0.00001 -0.00056 0.00003 -0.00052 2.07599 A13 2.06363 0.00020 0.00012 0.00059 0.00069 2.06432 A14 2.07654 0.00004 -0.00057 0.00022 -0.00034 2.07620 A15 2.12431 -0.00022 0.00040 -0.00083 -0.00042 2.12389 A16 2.10766 -0.00023 -0.00048 -0.00059 -0.00109 2.10658 A17 2.10808 -0.00008 -0.00014 0.00004 -0.00010 2.10798 A18 2.01092 0.00037 -0.00006 0.00205 0.00199 2.01291 A19 1.97215 0.00021 0.00022 0.00115 0.00134 1.97349 A20 1.92252 0.00009 0.00013 0.00249 0.00263 1.92515 A21 1.91186 -0.00024 0.00073 -0.00306 -0.00232 1.90953 A22 1.94181 0.00006 -0.00027 0.00103 0.00076 1.94257 A23 1.87339 -0.00027 0.00011 -0.00204 -0.00192 1.87146 A24 1.83631 0.00014 -0.00098 0.00011 -0.00087 1.83544 A25 1.74769 0.00161 0.00143 -0.00094 0.00043 1.74811 A26 2.03043 0.00006 0.00164 0.00035 0.00199 2.03242 A27 1.89701 -0.00002 -0.00059 -0.00024 -0.00083 1.89618 A28 1.89560 -0.00007 -0.00011 0.00001 -0.00009 1.89552 A29 1.88557 0.00005 -0.00074 0.00158 0.00085 1.88642 A30 1.88969 -0.00017 0.00000 -0.00133 -0.00133 1.88836 A31 1.85828 0.00017 -0.00036 -0.00043 -0.00083 1.85745 A32 2.33796 0.00007 0.00226 -0.00061 0.00163 2.33959 A33 1.91758 -0.00040 0.00020 -0.00258 -0.00241 1.91516 A34 1.95451 0.00033 -0.00195 -0.00147 -0.00342 1.95109 A35 2.33766 -0.00103 0.00257 0.00115 0.00372 2.34138 A36 1.91069 0.00071 -0.00036 0.00243 0.00204 1.91274 A37 1.94463 0.00049 -0.00295 0.00088 -0.00208 1.94255 A38 1.78133 -0.00054 -0.00377 0.00998 0.00620 1.78753 A39 1.86499 -0.00003 -0.00009 0.00067 0.00054 1.86553 A40 1.86810 -0.00048 0.00026 -0.00122 -0.00099 1.86711 D1 0.45433 -0.00026 0.00692 0.00540 0.01231 0.46664 D2 -3.02421 -0.00013 0.00582 0.00982 0.01564 -3.00857 D3 2.61796 0.00061 0.00515 0.00747 0.01262 2.63058 D4 -0.86058 0.00074 0.00405 0.01190 0.01595 -0.84462 D5 -1.66707 0.00007 0.00556 0.00972 0.01529 -1.65177 D6 1.13758 0.00021 0.00447 0.01415 0.01863 1.15621 D7 0.09911 0.00006 -0.00548 -0.00775 -0.01324 0.08587 D8 2.28286 0.00036 -0.00557 -0.00360 -0.00918 2.27368 D9 -1.98852 0.00044 -0.00626 -0.00381 -0.01007 -1.99859 D10 -2.07454 -0.00063 -0.00098 -0.00633 -0.00730 -2.08184 D11 0.10921 -0.00034 -0.00107 -0.00218 -0.00324 0.10597 D12 2.12101 -0.00026 -0.00176 -0.00239 -0.00414 2.11688 D13 2.20404 -0.00075 -0.00414 -0.01171 -0.01586 2.18819 D14 -1.89540 -0.00046 -0.00424 -0.00756 -0.01179 -1.90719 D15 0.11641 -0.00038 -0.00492 -0.00777 -0.01269 0.10372 D16 -0.47649 -0.00212 -0.00273 -0.00769 -0.01038 -0.48687 D17 1.72073 -0.00173 -0.00496 -0.00755 -0.01252 1.70821 D18 -2.50686 -0.00135 -0.00260 -0.00649 -0.00904 -2.51590 D19 -0.54748 0.00021 -0.00351 0.00087 -0.00263 -0.55011 D20 2.80690 0.00003 -0.00207 -0.00172 -0.00379 2.80311 D21 2.94901 0.00007 -0.00218 -0.00373 -0.00590 2.94310 D22 0.02020 -0.00011 -0.00075 -0.00632 -0.00706 0.01314 D23 0.02748 -0.00011 -0.00105 -0.00440 -0.00544 0.02204 D24 -2.91117 -0.00015 -0.00080 -0.00421 -0.00501 -2.91618 D25 2.96189 0.00005 -0.00229 -0.00193 -0.00422 2.95768 D26 0.02324 0.00001 -0.00205 -0.00174 -0.00378 0.01946 D27 0.56025 -0.00015 0.00221 0.00146 0.00368 0.56393 D28 -2.95309 0.00009 0.00001 0.00662 0.00664 -2.94645 D29 -2.79013 -0.00007 0.00184 0.00140 0.00325 -2.78688 D30 -0.02028 0.00017 -0.00036 0.00656 0.00620 -0.01408 D31 -0.60175 0.00019 0.00147 0.00507 0.00655 -0.59520 D32 -2.77501 -0.00013 0.00134 0.00008 0.00142 -2.77359 D33 1.50789 -0.00017 0.00259 0.00057 0.00316 1.51105 D34 2.89201 0.00004 0.00356 0.00055 0.00412 2.89614 D35 0.71875 -0.00027 0.00343 -0.00444 -0.00100 0.71775 D36 -1.28154 -0.00032 0.00468 -0.00394 0.00074 -1.28080 D37 -0.61040 -0.00478 0.00463 0.00597 0.01063 -0.59977 D38 -1.94464 0.00016 0.00327 0.01232 0.01559 -1.92904 D39 2.12091 0.00007 0.00211 0.01099 0.01309 2.13400 D40 0.09441 0.00015 0.00266 0.01198 0.01464 0.10906 D41 1.95143 -0.00015 -0.00615 -0.00730 -0.01346 1.93797 D42 -2.11229 -0.00024 -0.00418 -0.00776 -0.01192 -2.12422 D43 -0.08856 -0.00018 -0.00522 -0.00680 -0.01201 -0.10057 D44 0.06023 -0.00074 -0.00054 -0.01727 -0.01782 0.04241 D45 2.70410 -0.00002 -0.00349 -0.00537 -0.00887 2.69523 D46 -2.63354 -0.00081 -0.00139 -0.00321 -0.00461 -2.63815 D47 0.01033 -0.00010 -0.00435 0.00870 0.00434 0.01467 D48 -0.06625 -0.00002 0.00093 -0.01285 -0.01191 -0.07815 D49 -2.86500 -0.00006 -0.00077 -0.00240 -0.00319 -2.86819 D50 -1.07569 -0.00092 -0.00830 0.00207 -0.00625 -1.08194 D51 2.57056 -0.00168 -0.00586 -0.01032 -0.01618 2.55438 D52 0.04999 0.00018 0.00594 -0.00091 0.00503 0.05503 D53 2.81333 0.00023 0.00520 0.00811 0.01330 2.82664 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.040469 0.001800 NO RMS Displacement 0.009840 0.001200 NO Predicted change in Energy=-5.685160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630990 -0.517544 -1.463558 2 6 0 -0.140373 -0.367348 -1.655400 3 6 0 0.519451 0.769737 -1.272875 4 6 0 -0.180829 2.015819 -1.334856 5 6 0 -1.485640 2.006567 -1.748962 6 6 0 -2.380350 0.828790 -1.450141 7 1 0 -2.056547 -1.181779 -2.240507 8 1 0 0.403190 -1.301438 -1.799819 9 1 0 1.593980 0.777943 -1.115432 10 1 0 0.381565 2.940323 -1.241281 11 1 0 -2.002521 2.936828 -1.985266 12 1 0 -3.244505 0.794438 -2.141669 13 6 0 1.131423 1.879995 -4.334133 14 6 0 -1.055073 1.381609 -3.813917 15 6 0 -0.341819 0.201885 -3.768545 16 1 0 1.752356 2.295836 -3.530146 17 1 0 -2.088859 1.622086 -3.962428 18 1 0 -0.598046 -0.832690 -3.900091 19 1 0 1.483581 2.046990 -5.359592 20 8 0 -0.208673 2.434638 -4.220942 21 8 0 1.002088 0.447012 -4.126297 22 1 0 -1.799533 -1.045326 -0.502359 23 1 0 -2.819975 0.996560 -0.443820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510397 0.000000 3 C 2.513533 1.369181 0.000000 4 C 2.921893 2.404968 1.430719 0.000000 5 C 2.544350 2.730196 2.403497 1.368979 0.000000 6 C 1.540888 2.547621 2.905814 2.502044 1.508960 7 H 1.107230 2.162723 3.373499 3.816171 3.276142 8 H 2.205776 1.090340 2.140316 3.400216 3.809615 9 H 3.492836 2.147379 1.086033 2.174956 3.375639 10 H 4.007072 3.374107 2.175191 1.086162 2.148509 11 H 3.513247 3.807097 3.400607 2.142394 1.090134 12 H 2.187365 3.349901 3.863001 3.395414 2.171884 13 C 4.649658 3.720703 3.313380 3.276602 3.680781 14 C 3.076142 2.924845 3.051297 2.704121 2.200000 15 C 2.737243 2.197723 2.700483 3.039592 2.940054 16 H 4.861370 3.766914 2.990703 2.938522 3.706873 17 H 3.321448 3.616189 3.842328 3.271046 2.326184 18 H 2.665143 2.337658 3.273964 3.855971 3.671044 19 H 5.608606 4.710339 4.388870 4.355425 4.674886 20 O 4.282702 3.799710 3.463115 2.916450 2.815063 21 O 3.866994 2.841431 2.911891 3.413589 3.777926 22 H 1.109443 2.131190 3.043983 3.561442 3.311586 23 H 2.178546 3.241671 3.448267 2.966130 2.122253 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.522533 2.501765 0.000000 9 H 3.988723 4.293326 2.492026 0.000000 10 H 3.482868 4.892297 4.278431 2.482273 0.000000 11 H 2.207474 4.126863 4.876960 4.283949 2.497476 12 H 1.107318 2.307910 4.220810 4.946147 4.308584 13 C 4.664225 4.890898 4.132141 3.433440 3.354447 14 C 2.765755 3.170099 3.658123 3.829323 3.333462 15 C 3.150176 2.681365 2.586677 3.334391 3.795970 16 H 4.853648 5.316457 4.213628 2.856558 2.744692 17 H 2.650636 3.290550 4.408422 4.730885 3.904534 18 H 3.455340 2.236808 2.373467 3.892742 4.718531 19 H 5.630078 5.717180 5.005118 4.431203 4.355797 20 O 3.869402 4.518323 4.493827 3.954540 3.079363 21 O 4.329948 3.945176 2.971239 3.086285 3.863284 22 H 2.178979 1.762338 2.569238 3.900782 4.603107 23 H 1.110900 2.925076 4.184294 4.470107 3.829362 11 12 13 14 15 11 H 0.000000 12 H 2.481295 0.000000 13 C 4.056560 5.013390 0.000000 14 C 2.580762 2.816877 2.302125 0.000000 15 C 3.663049 3.379857 2.303560 1.379326 0.000000 16 H 4.110550 5.399137 1.097668 2.966141 2.971032 17 H 2.375957 2.309910 3.251908 1.071727 2.259804 18 H 4.455152 3.569782 3.246247 2.262613 1.073919 19 H 4.932626 5.854803 1.097027 3.045752 3.044328 20 O 2.910041 4.028637 1.454750 1.411004 2.282012 21 O 4.450941 4.700320 1.453741 2.281001 1.412147 22 H 4.254148 2.856574 5.641853 4.172607 3.787933 23 H 2.609392 1.761751 5.615028 3.823701 4.222151 16 17 18 19 20 16 H 0.000000 17 H 3.923741 0.000000 18 H 3.930512 2.872688 0.000000 19 H 1.865753 3.859397 3.841337 0.000000 20 O 2.083770 2.064503 3.306053 2.076178 0.000000 21 O 2.082414 3.310832 2.061367 2.076723 2.329282 22 H 5.739928 4.378456 3.610176 6.628270 5.335621 23 H 5.667427 3.647796 4.497658 6.617311 4.811821 21 22 23 21 O 0.000000 22 H 4.817580 0.000000 23 H 5.335804 2.283424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.070922 0.754108 -0.604123 2 6 0 1.031439 1.367496 0.303913 3 6 0 0.605112 0.729010 1.437596 4 6 0 0.578791 -0.701455 1.443398 5 6 0 1.006400 -1.362515 0.323464 6 6 0 2.099862 -0.785232 -0.541432 7 1 0 1.919273 1.089285 -1.648449 8 1 0 0.894539 2.443080 0.188937 9 1 0 0.112331 1.267046 2.242054 10 1 0 0.051065 -1.214470 2.242190 11 1 0 0.837992 -2.433509 0.209439 12 1 0 2.072332 -1.211953 -1.562855 13 6 0 -2.420831 -0.020071 0.314638 14 6 0 -0.629237 -0.671976 -0.975707 15 6 0 -0.643072 0.707154 -0.957017 16 1 0 -2.284407 -0.041593 1.403583 17 1 0 -0.228007 -1.404087 -1.647739 18 1 0 -0.285128 1.467944 -1.625130 19 1 0 -3.456118 -0.019997 -0.048196 20 8 0 -1.740294 -1.169219 -0.262099 21 8 0 -1.754824 1.159501 -0.213007 22 1 0 3.061812 1.155967 -0.308303 23 1 0 3.068957 -1.119085 -0.113068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541647 1.0762585 0.9869550 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9002850833 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002621 0.000031 0.000604 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832608799789E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9998 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 0.000633546 -0.000262078 -0.001996165 2 6 0.001486216 -0.004712055 0.017544383 3 6 -0.000312832 0.000573233 -0.000117437 4 6 0.000726345 -0.000562752 0.000035712 5 6 -0.003993275 0.005615810 0.017136009 6 6 -0.000313561 0.000093921 -0.001602241 7 1 -0.000480607 -0.000409484 0.000611584 8 1 -0.000106571 0.000131029 -0.000153389 9 1 0.000101273 -0.000142483 -0.000002562 10 1 -0.000162762 0.000038936 0.000042332 11 1 0.000183673 -0.000155332 -0.000212925 12 1 0.000730674 0.000101739 0.000274665 13 6 -0.000577234 -0.000002062 0.000336434 14 6 0.003094554 -0.005458652 -0.016607377 15 6 -0.001679160 0.004257266 -0.017964702 16 1 0.000009684 -0.000039334 -0.000031361 17 1 0.000144575 -0.000221786 0.000060555 18 1 -0.000053504 0.001123122 0.001135360 19 1 0.000112218 0.000099781 -0.000030418 20 8 0.000389206 0.000041982 0.000315112 21 8 -0.000120124 -0.000171094 0.000023291 22 1 0.000214959 0.000117865 0.000667364 23 1 -0.000027292 -0.000057573 0.000535778 ------------------------------------------------------------------- Cartesian Forces: Max 0.017964702 RMS 0.004417377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017333410 RMS 0.002240919 Search for a local minimum. Step number 18 out of a maximum of 129 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 13 14 15 16 17 18 DE= -7.77D-05 DEPred=-5.69D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 2.9276D+00 2.2623D-01 Trust test= 1.37D+00 RLast= 7.54D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Eigenvalues --- 0.00385 0.00683 0.00861 0.01532 0.01609 Eigenvalues --- 0.01970 0.02187 0.02249 0.02358 0.02403 Eigenvalues --- 0.02691 0.03035 0.04891 0.05487 0.06481 Eigenvalues --- 0.06876 0.07340 0.07708 0.08526 0.09577 Eigenvalues --- 0.10035 0.10542 0.11184 0.11560 0.11795 Eigenvalues --- 0.14006 0.14870 0.14963 0.15234 0.15653 Eigenvalues --- 0.16034 0.17478 0.20426 0.21192 0.22447 Eigenvalues --- 0.24013 0.25954 0.28867 0.29393 0.31769 Eigenvalues --- 0.31932 0.31976 0.33551 0.33718 0.33729 Eigenvalues --- 0.33781 0.34400 0.34766 0.36895 0.37144 Eigenvalues --- 0.37632 0.40716 0.41132 0.43167 0.44370 Eigenvalues --- 0.45609 0.46509 0.49459 0.54417 0.69077 Eigenvalues --- 1.012801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.94303177D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58237 -0.61015 0.02778 Iteration 1 RMS(Cart)= 0.00932516 RMS(Int)= 0.00005392 Iteration 2 RMS(Cart)= 0.00008791 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001352 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85424 -0.00030 0.00174 -0.00076 0.00097 2.85521 R2 2.91186 0.00028 -0.00022 0.00049 0.00026 2.91212 R3 2.09236 0.00055 -0.00141 -0.00157 -0.00299 2.08938 R4 2.09654 0.00049 -0.00029 0.00112 0.00083 2.09737 R5 2.58738 0.00007 0.00027 -0.00051 -0.00024 2.58714 R6 2.06044 -0.00015 -0.00087 -0.00042 -0.00129 2.05915 R7 4.15309 0.01639 0.00000 0.00000 0.00000 4.15309 R8 2.70367 -0.00040 -0.00046 -0.00038 -0.00083 2.70283 R9 2.05231 0.00010 0.00015 0.00023 0.00039 2.05269 R10 2.58699 0.00033 0.00027 0.00042 0.00070 2.58769 R11 2.05255 -0.00005 0.00015 0.00001 0.00016 2.05271 R12 2.85152 0.00005 0.00021 -0.00036 -0.00014 2.85138 R13 2.06005 -0.00017 -0.00030 -0.00044 -0.00074 2.05932 R14 4.15740 0.01733 0.00000 0.00000 0.00000 4.15740 R15 2.09253 -0.00074 0.00010 -0.00158 -0.00148 2.09105 R16 2.09930 0.00049 0.00060 0.00125 0.00185 2.10115 R17 4.22695 0.00022 -0.00320 -0.01447 -0.01768 4.20928 R18 2.07429 -0.00003 0.00004 -0.00005 -0.00001 2.07429 R19 2.07308 0.00008 -0.00032 0.00014 -0.00018 2.07290 R20 2.74908 -0.00030 0.00025 -0.00113 -0.00089 2.74819 R21 2.74717 0.00003 -0.00031 0.00097 0.00065 2.74783 R22 2.60655 -0.00058 -0.00062 0.00018 -0.00043 2.60611 R23 2.02527 -0.00020 0.00023 -0.00036 -0.00013 2.02514 R24 2.66641 -0.00005 0.00081 0.00038 0.00120 2.66761 R25 2.02941 -0.00114 0.00047 -0.00100 -0.00053 2.02889 R26 2.66857 -0.00031 -0.00002 -0.00102 -0.00104 2.66753 A1 1.97596 -0.00026 -0.00016 -0.00058 -0.00078 1.97518 A2 1.92820 0.00100 -0.00380 0.00204 -0.00176 1.92644 A3 1.88313 -0.00061 -0.00061 -0.00195 -0.00255 1.88058 A4 1.92129 -0.00004 0.00255 0.00134 0.00389 1.92518 A5 1.91158 0.00025 -0.00103 -0.00162 -0.00266 1.90892 A6 1.83814 -0.00036 0.00325 0.00075 0.00401 1.84215 A7 2.12081 0.00019 -0.00169 -0.00017 -0.00188 2.11893 A8 2.00824 -0.00010 0.00089 0.00001 0.00091 2.00916 A9 2.10393 -0.00006 0.00134 -0.00002 0.00133 2.10526 A10 2.06614 0.00014 0.00027 0.00013 0.00038 2.06652 A11 2.12185 -0.00021 0.00015 -0.00085 -0.00070 2.12115 A12 2.07599 0.00008 -0.00027 0.00071 0.00045 2.07644 A13 2.06432 0.00006 0.00040 -0.00017 0.00022 2.06454 A14 2.07620 0.00014 -0.00016 0.00084 0.00068 2.07688 A15 2.12389 -0.00018 -0.00027 -0.00060 -0.00087 2.12302 A16 2.10658 -0.00027 -0.00060 -0.00009 -0.00070 2.10587 A17 2.10798 0.00003 -0.00005 0.00040 0.00036 2.10834 A18 2.01291 0.00026 0.00116 0.00069 0.00185 2.01476 A19 1.97349 0.00027 0.00077 0.00055 0.00128 1.97477 A20 1.92515 -0.00009 0.00152 0.00096 0.00249 1.92764 A21 1.90953 -0.00016 -0.00140 -0.00202 -0.00342 1.90611 A22 1.94257 0.00009 0.00046 0.00089 0.00135 1.94392 A23 1.87146 -0.00030 -0.00113 -0.00148 -0.00260 1.86887 A24 1.83544 0.00017 -0.00044 0.00097 0.00053 1.83597 A25 1.74811 0.00228 0.00015 -0.00219 -0.00211 1.74600 A26 2.03242 -0.00007 0.00105 -0.00084 0.00021 2.03264 A27 1.89618 0.00003 -0.00044 -0.00001 -0.00045 1.89573 A28 1.89552 -0.00009 -0.00004 0.00020 0.00016 1.89568 A29 1.88642 -0.00006 0.00054 -0.00039 0.00016 1.88658 A30 1.88836 0.00004 -0.00077 0.00059 -0.00018 1.88818 A31 1.85745 0.00016 -0.00046 0.00058 0.00009 1.85753 A32 2.33959 -0.00018 0.00080 0.00013 0.00092 2.34051 A33 1.91516 0.00005 -0.00142 0.00092 -0.00052 1.91464 A34 1.95109 0.00026 -0.00186 0.00102 -0.00085 1.95024 A35 2.34138 -0.00073 0.00199 -0.00094 0.00104 2.34242 A36 1.91274 0.00025 0.00121 -0.00049 0.00070 1.91344 A37 1.94255 0.00058 -0.00101 0.00199 0.00096 1.94352 A38 1.78753 0.00007 0.00386 0.00887 0.01268 1.80021 A39 1.86553 -0.00018 0.00032 -0.00079 -0.00050 1.86504 A40 1.86711 -0.00029 -0.00060 -0.00031 -0.00094 1.86617 D1 0.46664 -0.00025 0.00670 0.00417 0.01087 0.47751 D2 -3.00857 -0.00016 0.00872 0.00361 0.01232 -2.99625 D3 2.63058 0.00027 0.00700 0.00708 0.01407 2.64464 D4 -0.84462 0.00036 0.00902 0.00651 0.01552 -0.82911 D5 -1.65177 0.00003 0.00853 0.00796 0.01649 -1.63529 D6 1.15621 0.00011 0.01055 0.00739 0.01794 1.17415 D7 0.08587 0.00018 -0.00734 -0.00442 -0.01177 0.07411 D8 2.27368 0.00043 -0.00497 -0.00207 -0.00704 2.26664 D9 -1.99859 0.00049 -0.00544 -0.00152 -0.00697 -2.00556 D10 -2.08184 -0.00091 -0.00419 -0.00770 -0.01188 -2.09372 D11 0.10597 -0.00066 -0.00181 -0.00535 -0.00715 0.09882 D12 2.11688 -0.00059 -0.00229 -0.00480 -0.00708 2.10980 D13 2.18819 -0.00059 -0.00895 -0.00843 -0.01739 2.17080 D14 -1.90719 -0.00034 -0.00658 -0.00608 -0.01266 -1.91985 D15 0.10372 -0.00028 -0.00706 -0.00553 -0.01259 0.09113 D16 -0.48687 -0.00153 -0.00586 -0.00656 -0.01241 -0.49928 D17 1.70821 -0.00117 -0.00696 -0.00487 -0.01186 1.69635 D18 -2.51590 -0.00110 -0.00509 -0.00569 -0.01076 -2.52667 D19 -0.55011 0.00012 -0.00129 -0.00144 -0.00273 -0.55284 D20 2.80311 0.00001 -0.00206 -0.00145 -0.00351 2.79960 D21 2.94310 0.00003 -0.00329 -0.00084 -0.00413 2.93897 D22 0.01314 -0.00007 -0.00406 -0.00085 -0.00491 0.00822 D23 0.02204 -0.00005 -0.00310 -0.00097 -0.00407 0.01797 D24 -2.91618 -0.00012 -0.00286 -0.00128 -0.00414 -2.92031 D25 2.95768 0.00001 -0.00230 -0.00115 -0.00345 2.95423 D26 0.01946 -0.00006 -0.00206 -0.00146 -0.00352 0.01594 D27 0.56393 -0.00021 0.00199 0.00005 0.00205 0.56598 D28 -2.94645 -0.00005 0.00386 0.00341 0.00728 -2.93917 D29 -2.78688 -0.00009 0.00177 0.00055 0.00231 -2.78457 D30 -0.01408 0.00006 0.00364 0.00391 0.00754 -0.00653 D31 -0.59520 0.00010 0.00371 0.00280 0.00652 -0.58868 D32 -2.77359 -0.00006 0.00074 0.00039 0.00113 -2.77246 D33 1.51105 -0.00014 0.00167 -0.00039 0.00128 1.51233 D34 2.89614 -0.00001 0.00216 -0.00034 0.00182 2.89796 D35 0.71775 -0.00017 -0.00081 -0.00275 -0.00357 0.71418 D36 -1.28080 -0.00025 0.00011 -0.00353 -0.00342 -1.28422 D37 -0.59977 -0.00261 0.00588 0.00828 0.01419 -0.58558 D38 -1.92904 -0.00002 0.00886 -0.00169 0.00717 -1.92187 D39 2.13400 0.00009 0.00748 -0.00038 0.00710 2.14110 D40 0.10906 -0.00001 0.00835 -0.00116 0.00719 0.11624 D41 1.93797 -0.00003 -0.00742 -0.00458 -0.01200 1.92597 D42 -2.12422 -0.00014 -0.00666 -0.00510 -0.01175 -2.13597 D43 -0.10057 -0.00011 -0.00664 -0.00497 -0.01160 -0.11218 D44 0.04241 -0.00030 -0.01034 -0.00632 -0.01667 0.02574 D45 2.69523 0.00023 -0.00493 -0.00424 -0.00917 2.68606 D46 -2.63815 -0.00075 -0.00259 -0.01248 -0.01508 -2.65323 D47 0.01467 -0.00022 0.00282 -0.01040 -0.00758 0.00709 D48 -0.07815 0.00014 -0.00700 0.00702 0.00003 -0.07813 D49 -2.86819 -0.00009 -0.00181 0.00258 0.00075 -2.86745 D50 -1.08194 -0.00001 -0.00308 -0.00132 -0.00439 -1.08633 D51 2.55438 -0.00048 -0.00903 -0.00292 -0.01194 2.54245 D52 0.05503 0.00019 0.00253 0.00939 0.01192 0.06694 D53 2.82664 0.00022 0.00740 0.01025 0.01764 2.84427 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.032362 0.001800 NO RMS Displacement 0.009319 0.001200 NO Predicted change in Energy=-3.575659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626190 -0.518603 -1.462065 2 6 0 -0.136224 -0.364937 -1.660148 3 6 0 0.520973 0.772866 -1.275693 4 6 0 -0.182176 2.017039 -1.333191 5 6 0 -1.486499 2.006677 -1.750024 6 6 0 -2.378890 0.826079 -1.455820 7 1 0 -2.049334 -1.191590 -2.230504 8 1 0 0.408684 -1.296298 -1.811786 9 1 0 1.595846 0.782724 -1.119294 10 1 0 0.377050 2.942993 -1.234140 11 1 0 -2.003186 2.935807 -1.989382 12 1 0 -3.241064 0.789654 -2.148463 13 6 0 1.131710 1.873961 -4.327608 14 6 0 -1.059302 1.386774 -3.817201 15 6 0 -0.352457 0.203458 -3.772056 16 1 0 1.749524 2.278711 -3.515604 17 1 0 -2.090776 1.633986 -3.970183 18 1 0 -0.614572 -0.830341 -3.895589 19 1 0 1.492050 2.047518 -5.349026 20 8 0 -0.204963 2.436411 -4.218562 21 8 0 0.991485 0.439735 -4.133438 22 1 0 -1.787185 -1.035155 -0.492997 23 1 0 -2.820602 0.993460 -0.449266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510910 0.000000 3 C 2.512555 1.369053 0.000000 4 C 2.920833 2.404750 1.430277 0.000000 5 C 2.545481 2.730544 2.403586 1.369348 0.000000 6 C 1.541028 2.547512 2.905939 2.501795 1.508884 7 H 1.105650 2.160707 3.373015 3.819261 3.282767 8 H 2.206314 1.089657 2.140430 3.399466 3.808566 9 H 3.491770 2.147025 1.086237 2.175006 3.375905 10 H 4.005941 3.374512 2.175291 1.086248 2.148404 11 H 3.514704 3.806423 3.399860 2.142615 1.089744 12 H 2.188721 3.348368 3.861986 3.395282 2.172188 13 C 4.641305 3.706165 3.301454 3.273118 3.676489 14 C 3.081962 2.928044 3.055065 2.708669 2.200000 15 C 2.734927 2.197723 2.705353 3.044033 2.937050 16 H 4.841222 3.740005 2.965487 2.926237 3.696366 17 H 3.337684 3.626600 3.850070 3.277683 2.330913 18 H 2.653787 2.332941 3.274689 3.854922 3.662291 19 H 5.605075 4.698833 4.377188 4.350964 4.671856 20 O 4.283721 3.794437 3.457578 2.915777 2.814372 21 O 3.860941 2.834852 2.915316 3.421513 3.778409 22 H 1.109882 2.130049 3.034657 3.549348 3.305037 23 H 2.176859 3.243048 3.449313 2.964849 2.120945 6 7 8 9 10 6 C 0.000000 7 H 2.186259 0.000000 8 H 3.521613 2.495624 0.000000 9 H 3.989193 4.291858 2.492234 0.000000 10 H 3.482194 4.896413 4.278582 2.483025 0.000000 11 H 2.208347 4.134692 4.874358 4.283206 2.497191 12 H 1.106538 2.313499 4.217251 4.945194 4.308551 13 C 4.655055 4.890245 4.111285 3.420454 3.358852 14 C 2.762574 3.185237 3.657260 3.833197 3.340229 15 C 3.139910 2.683642 2.582878 3.341943 3.805030 16 H 4.837009 5.303376 4.181092 2.829116 2.744091 17 H 2.656642 3.318446 4.415035 4.737446 3.910191 18 H 3.436425 2.227454 2.367784 3.898172 4.722782 19 H 5.624335 5.723496 4.986667 4.416006 4.356304 20 O 3.866765 4.529511 4.483552 3.947538 3.082553 21 O 4.321843 3.940680 2.956947 3.093212 3.879401 22 H 2.177460 1.764121 2.574732 3.891251 4.588994 23 H 1.111879 2.922688 4.186614 4.471952 3.826445 11 12 13 14 15 11 H 0.000000 12 H 2.482665 0.000000 13 C 4.052455 5.004553 0.000000 14 C 2.575140 2.810930 2.301825 0.000000 15 C 3.656305 3.365075 2.302601 1.379096 0.000000 16 H 4.104140 5.384454 1.097665 2.962434 2.964923 17 H 2.371915 2.314028 3.251116 1.071660 2.259959 18 H 4.443618 3.546166 3.247983 2.262637 1.073641 19 H 4.928787 5.850487 1.096932 3.048355 3.047884 20 O 2.907275 4.026790 1.454281 1.411638 2.281929 21 O 4.449203 4.687968 1.454087 2.280924 1.411597 22 H 4.249043 2.860814 5.629134 4.176828 3.787457 23 H 2.610141 1.762269 5.606923 3.820976 4.213878 16 17 18 19 20 16 H 0.000000 17 H 3.920486 0.000000 18 H 3.924225 2.873612 0.000000 19 H 1.865792 3.861199 3.851286 0.000000 20 O 2.083035 2.064429 3.308135 2.075822 0.000000 21 O 2.082828 3.309565 2.061331 2.076821 2.329258 22 H 5.711933 4.394007 3.604802 6.620972 5.332451 23 H 5.651579 3.652365 4.479950 6.611932 4.809497 21 22 23 21 O 0.000000 22 H 4.811353 0.000000 23 H 5.330266 2.277090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.069221 0.760056 -0.598602 2 6 0 1.025311 1.366485 0.309883 3 6 0 0.603051 0.721848 1.441451 4 6 0 0.582404 -0.708280 1.442140 5 6 0 1.006709 -1.363986 0.317361 6 6 0 2.095166 -0.779960 -0.549188 7 1 0 1.924158 1.108189 -1.637939 8 1 0 0.881142 2.440589 0.196446 9 1 0 0.109690 1.255553 2.248709 10 1 0 0.061158 -1.226988 2.241628 11 1 0 0.836083 -2.433561 0.197212 12 1 0 2.065119 -1.200083 -1.572429 13 6 0 -2.413541 -0.015486 0.320687 14 6 0 -0.631748 -0.674728 -0.978934 15 6 0 -0.641039 0.704218 -0.960811 16 1 0 -2.264607 -0.032827 1.408063 17 1 0 -0.238046 -1.409098 -1.652843 18 1 0 -0.274631 1.464145 -1.624859 19 1 0 -3.452775 -0.015539 -0.030386 20 8 0 -1.741119 -1.167605 -0.258454 21 8 0 -1.752072 1.161305 -0.219674 22 1 0 3.058793 1.155110 -0.287930 23 1 0 3.066239 -1.116100 -0.124568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512917 1.0780611 0.9891690 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9850973066 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001351 -0.000311 -0.000044 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.837459024729E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9998 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 0.001378568 0.000220786 -0.001380710 2 6 0.001074683 -0.004540976 0.017573983 3 6 0.000006537 0.000398865 -0.000091665 4 6 0.000298862 -0.000167977 -0.000120737 5 6 -0.003583961 0.005181979 0.016760159 6 6 -0.000368527 0.000239584 -0.000707256 7 1 -0.001047224 -0.000683943 0.000308916 8 1 0.000059976 -0.000123009 -0.000030822 9 1 0.000040954 -0.000076126 -0.000032746 10 1 -0.000124945 -0.000020730 -0.000017975 11 1 0.000024238 -0.000024222 0.000032557 12 1 0.000616446 0.000006613 0.000050913 13 6 -0.000340393 -0.000059311 0.000133056 14 6 0.003367236 -0.005066337 -0.016394011 15 6 -0.001737373 0.004143976 -0.017851459 16 1 0.000100552 -0.000011818 -0.000040282 17 1 0.000121623 -0.000257600 0.000246495 18 1 -0.000131182 0.001017600 0.000700336 19 1 0.000133248 0.000032526 -0.000052475 20 8 0.000013832 -0.000188919 0.000240748 21 8 0.000108506 0.000120543 0.000093155 22 1 0.000107008 -0.000071779 0.000399534 23 1 -0.000118664 -0.000069724 0.000180286 ------------------------------------------------------------------- Cartesian Forces: Max 0.017851459 RMS 0.004348923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017313651 RMS 0.002231888 Search for a local minimum. Step number 19 out of a maximum of 129 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 13 14 15 16 17 18 19 DE= -4.85D-05 DEPred=-3.58D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.9276D+00 2.2759D-01 Trust test= 1.36D+00 RLast= 7.59D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Eigenvalues --- 0.00397 0.00625 0.00816 0.01356 0.01651 Eigenvalues --- 0.02020 0.02187 0.02249 0.02346 0.02406 Eigenvalues --- 0.02710 0.03048 0.04861 0.05086 0.06544 Eigenvalues --- 0.06904 0.07319 0.07700 0.08425 0.09511 Eigenvalues --- 0.10032 0.10559 0.11205 0.11539 0.11811 Eigenvalues --- 0.13958 0.14930 0.14995 0.15591 0.15771 Eigenvalues --- 0.15921 0.17402 0.20446 0.21325 0.22512 Eigenvalues --- 0.24060 0.25760 0.28895 0.29390 0.31921 Eigenvalues --- 0.31967 0.32000 0.33681 0.33717 0.33773 Eigenvalues --- 0.33836 0.34152 0.34768 0.36277 0.37214 Eigenvalues --- 0.37363 0.40418 0.41349 0.43098 0.44238 Eigenvalues --- 0.45676 0.46518 0.50223 0.54536 0.70787 Eigenvalues --- 0.981951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.93024407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58468 -0.54086 -0.26294 0.21912 Iteration 1 RMS(Cart)= 0.00548840 RMS(Int)= 0.00002077 Iteration 2 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00056 0.00002 -0.00050 -0.00047 2.85473 R2 2.91212 0.00027 0.00075 0.00024 0.00099 2.91311 R3 2.08938 0.00099 -0.00150 0.00031 -0.00120 2.08818 R4 2.09737 0.00037 0.00116 0.00047 0.00163 2.09900 R5 2.58714 0.00020 0.00001 -0.00007 -0.00006 2.58708 R6 2.05915 0.00014 -0.00055 0.00029 -0.00027 2.05888 R7 4.15309 0.01649 0.00000 0.00000 0.00000 4.15309 R8 2.70283 -0.00008 -0.00036 -0.00030 -0.00066 2.70217 R9 2.05269 0.00004 0.00031 -0.00008 0.00023 2.05292 R10 2.58769 0.00010 0.00055 -0.00085 -0.00030 2.58740 R11 2.05271 -0.00008 0.00004 -0.00021 -0.00017 2.05254 R12 2.85138 -0.00005 0.00004 -0.00007 -0.00004 2.85134 R13 2.05932 -0.00004 -0.00047 -0.00010 -0.00057 2.05875 R14 4.15740 0.01731 0.00000 0.00000 0.00000 4.15740 R15 2.09105 -0.00051 -0.00140 -0.00035 -0.00176 2.08930 R16 2.10115 0.00020 0.00142 0.00016 0.00158 2.10273 R17 4.20928 0.00059 -0.01758 0.00895 -0.00863 4.20065 R18 2.07429 0.00002 -0.00009 0.00019 0.00010 2.07439 R19 2.07290 0.00010 0.00009 0.00003 0.00012 2.07302 R20 2.74819 -0.00004 -0.00075 0.00056 -0.00020 2.74799 R21 2.74783 -0.00009 0.00002 0.00010 0.00012 2.74795 R22 2.60611 -0.00058 -0.00040 -0.00003 -0.00042 2.60569 R23 2.02514 -0.00021 -0.00031 -0.00013 -0.00044 2.02470 R24 2.66761 -0.00019 0.00016 0.00009 0.00025 2.66786 R25 2.02889 -0.00082 -0.00048 -0.00079 -0.00127 2.02762 R26 2.66753 0.00001 -0.00099 0.00064 -0.00035 2.66718 A1 1.97518 -0.00014 -0.00042 0.00001 -0.00040 1.97479 A2 1.92644 0.00118 0.00080 0.00202 0.00282 1.92926 A3 1.88058 -0.00053 -0.00190 -0.00081 -0.00274 1.87784 A4 1.92518 -0.00048 0.00190 -0.00030 0.00159 1.92677 A5 1.90892 0.00026 -0.00202 -0.00042 -0.00245 1.90648 A6 1.84215 -0.00032 0.00164 -0.00058 0.00108 1.84322 A7 2.11893 0.00020 -0.00036 0.00015 -0.00021 2.11872 A8 2.00916 -0.00010 0.00047 0.00009 0.00054 2.00970 A9 2.10526 -0.00004 0.00036 0.00002 0.00038 2.10564 A10 2.06652 0.00000 0.00044 0.00016 0.00060 2.06712 A11 2.12115 -0.00008 -0.00076 -0.00008 -0.00083 2.12032 A12 2.07644 0.00008 0.00054 0.00003 0.00057 2.07700 A13 2.06454 0.00004 0.00010 0.00032 0.00042 2.06496 A14 2.07688 0.00010 0.00069 0.00017 0.00086 2.07774 A15 2.12302 -0.00013 -0.00074 -0.00042 -0.00117 2.12186 A16 2.10587 -0.00016 -0.00020 0.00087 0.00066 2.10654 A17 2.10834 0.00004 0.00028 -0.00034 -0.00007 2.10827 A18 2.01476 0.00013 0.00120 -0.00023 0.00097 2.01573 A19 1.97477 0.00018 0.00069 0.00027 0.00095 1.97572 A20 1.92764 -0.00016 0.00150 -0.00038 0.00111 1.92875 A21 1.90611 -0.00005 -0.00249 -0.00015 -0.00264 1.90347 A22 1.94392 0.00008 0.00097 -0.00048 0.00048 1.94440 A23 1.86887 -0.00019 -0.00166 0.00043 -0.00123 1.86764 A24 1.83597 0.00012 0.00079 0.00036 0.00116 1.83713 A25 1.74600 0.00254 -0.00198 -0.00464 -0.00662 1.73938 A26 2.03264 -0.00010 -0.00066 -0.00018 -0.00085 2.03179 A27 1.89573 0.00007 0.00002 0.00029 0.00031 1.89604 A28 1.89568 -0.00003 0.00015 -0.00018 -0.00003 1.89564 A29 1.88658 0.00008 0.00053 0.00027 0.00080 1.88738 A30 1.88818 0.00001 -0.00016 -0.00024 -0.00040 1.88778 A31 1.85753 -0.00002 0.00020 0.00005 0.00026 1.85780 A32 2.34051 -0.00022 -0.00059 0.00011 -0.00050 2.34001 A33 1.91464 0.00004 -0.00052 -0.00015 -0.00066 1.91399 A34 1.95024 0.00026 0.00039 0.00067 0.00105 1.95129 A35 2.34242 -0.00043 -0.00060 0.00071 0.00008 2.34250 A36 1.91344 0.00016 0.00069 0.00030 0.00099 1.91443 A37 1.94352 0.00036 0.00204 0.00089 0.00290 1.94642 A38 1.80021 0.00095 0.00969 0.00151 0.01119 1.81140 A39 1.86504 -0.00002 -0.00022 0.00029 0.00007 1.86511 A40 1.86617 -0.00017 -0.00073 -0.00005 -0.00076 1.86541 D1 0.47751 -0.00027 0.00321 0.00161 0.00482 0.48233 D2 -2.99625 -0.00013 0.00479 0.00242 0.00722 -2.98903 D3 2.64464 -0.00009 0.00604 0.00277 0.00880 2.65344 D4 -0.82911 0.00005 0.00761 0.00359 0.01120 -0.81791 D5 -1.63529 -0.00014 0.00735 0.00269 0.01003 -1.62525 D6 1.17415 0.00000 0.00893 0.00351 0.01243 1.18657 D7 0.07411 0.00024 -0.00454 -0.00425 -0.00879 0.06531 D8 2.26664 0.00036 -0.00155 -0.00498 -0.00653 2.26011 D9 -2.00556 0.00039 -0.00118 -0.00486 -0.00604 -2.01160 D10 -2.09372 -0.00085 -0.00675 -0.00669 -0.01344 -2.10715 D11 0.09882 -0.00073 -0.00375 -0.00742 -0.01118 0.08764 D12 2.10980 -0.00070 -0.00338 -0.00729 -0.01069 2.09911 D13 2.17080 -0.00035 -0.00866 -0.00557 -0.01422 2.15658 D14 -1.91985 -0.00023 -0.00566 -0.00631 -0.01196 -1.93182 D15 0.09113 -0.00019 -0.00530 -0.00618 -0.01147 0.07966 D16 -0.49928 -0.00115 -0.00626 -0.00231 -0.00859 -0.50787 D17 1.69635 -0.00082 -0.00484 -0.00104 -0.00589 1.69046 D18 -2.52667 -0.00093 -0.00531 -0.00203 -0.00736 -2.53402 D19 -0.55284 0.00010 0.00016 0.00135 0.00150 -0.55134 D20 2.79960 0.00007 -0.00111 0.00073 -0.00039 2.79921 D21 2.93897 -0.00004 -0.00151 0.00048 -0.00105 2.93792 D22 0.00822 -0.00007 -0.00278 -0.00015 -0.00294 0.00528 D23 0.01797 0.00001 -0.00206 -0.00138 -0.00345 0.01452 D24 -2.92031 -0.00008 -0.00221 -0.00169 -0.00390 -2.92422 D25 2.95423 0.00002 -0.00098 -0.00079 -0.00178 2.95245 D26 0.01594 -0.00007 -0.00113 -0.00109 -0.00223 0.01371 D27 0.56598 -0.00020 0.00018 -0.00159 -0.00141 0.56457 D28 -2.93917 -0.00016 0.00454 -0.00068 0.00386 -2.93531 D29 -2.78457 -0.00008 0.00052 -0.00120 -0.00069 -2.78526 D30 -0.00653 -0.00004 0.00487 -0.00029 0.00458 -0.00195 D31 -0.58868 0.00000 0.00332 0.00451 0.00782 -0.58086 D32 -2.77246 0.00001 0.00001 0.00520 0.00520 -2.76726 D33 1.51233 -0.00007 -0.00049 0.00477 0.00428 1.51660 D34 2.89796 -0.00002 -0.00065 0.00368 0.00302 2.90098 D35 0.71418 -0.00002 -0.00396 0.00437 0.00040 0.71459 D36 -1.28422 -0.00010 -0.00446 0.00394 -0.00052 -1.28474 D37 -0.58558 -0.00123 0.00630 0.00149 0.00780 -0.57778 D38 -1.92187 0.00000 0.00314 -0.00287 0.00027 -1.92160 D39 2.14110 0.00002 0.00360 -0.00303 0.00058 2.14168 D40 0.11624 -0.00002 0.00343 -0.00291 0.00052 0.11676 D41 1.92597 0.00008 -0.00433 0.00393 -0.00039 1.92557 D42 -2.13597 -0.00006 -0.00517 0.00343 -0.00174 -2.13771 D43 -0.11218 0.00002 -0.00453 0.00365 -0.00088 -0.11305 D44 0.02574 -0.00011 -0.01024 -0.00225 -0.01249 0.01325 D45 2.68606 0.00030 -0.00389 0.00313 -0.00075 2.68531 D46 -2.65323 -0.00042 -0.00828 -0.00417 -0.01245 -2.66568 D47 0.00709 -0.00001 -0.00193 0.00121 -0.00071 0.00638 D48 -0.07813 0.00002 -0.00100 0.00112 0.00012 -0.07801 D49 -2.86745 -0.00010 0.00071 -0.00023 0.00048 -2.86697 D50 -1.08633 0.00050 0.00158 0.00050 0.00210 -1.08423 D51 2.54245 0.00013 -0.00457 -0.00484 -0.00940 2.53304 D52 0.06694 0.00000 0.00403 -0.00304 0.00098 0.06792 D53 2.84427 0.00008 0.00812 0.00103 0.00917 2.85345 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.019168 0.001800 NO RMS Displacement 0.005489 0.001200 NO Predicted change in Energy=-1.843622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623219 -0.519576 -1.462527 2 6 0 -0.134035 -0.363791 -1.662905 3 6 0 0.521989 0.774736 -1.278706 4 6 0 -0.182884 2.017709 -1.332199 5 6 0 -1.487016 2.007285 -1.749110 6 6 0 -2.378317 0.824376 -1.461043 7 1 0 -2.047812 -1.199016 -2.223542 8 1 0 0.411986 -1.293699 -1.818387 9 1 0 1.597198 0.785178 -1.123816 10 1 0 0.374017 2.944584 -1.229710 11 1 0 -2.003435 2.936157 -1.988686 12 1 0 -3.236808 0.787109 -2.156726 13 6 0 1.131969 1.870648 -4.324350 14 6 0 -1.061421 1.390159 -3.817449 15 6 0 -0.358240 0.204860 -3.773912 16 1 0 1.750473 2.271226 -3.510733 17 1 0 -2.091869 1.640162 -3.971172 18 1 0 -0.624716 -0.827946 -3.890374 19 1 0 1.495139 2.045073 -5.344686 20 8 0 -0.202731 2.437580 -4.215765 21 8 0 0.986707 0.436355 -4.133932 22 1 0 -1.779376 -1.028079 -0.487442 23 1 0 -2.823699 0.989839 -0.454866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510659 0.000000 3 C 2.512161 1.369021 0.000000 4 C 2.920507 2.404848 1.429926 0.000000 5 C 2.546705 2.731298 2.403447 1.369191 0.000000 6 C 1.541551 2.547409 2.906455 2.502112 1.508865 7 H 1.105017 2.162049 3.375246 3.823580 3.289368 8 H 2.206346 1.089515 2.140510 3.399364 3.808872 9 H 3.491160 2.146606 1.086359 2.175144 3.375932 10 H 4.005441 3.375073 2.175439 1.086159 2.147499 11 H 3.516176 3.806632 3.399055 2.142178 1.089444 12 H 2.189293 3.345987 3.860003 3.394211 2.171808 13 C 4.636191 3.698483 3.293789 3.271611 3.675543 14 C 3.083563 2.928898 3.054692 2.709633 2.200000 15 C 2.732670 2.197722 2.706587 3.046167 2.936442 16 H 4.833790 3.729498 2.954759 2.923723 3.695175 17 H 3.343262 3.630019 3.851050 3.278863 2.331991 18 H 2.643207 2.327623 3.271747 3.851912 3.656106 19 H 5.601138 4.691732 4.369550 4.349318 4.671492 20 O 4.282859 3.790712 3.452040 2.914042 2.814059 21 O 3.855116 2.828828 2.912521 3.423204 3.778160 22 H 1.110743 2.128412 3.028617 3.541076 3.300108 23 H 2.175974 3.244374 3.452333 2.966501 2.120609 6 7 8 9 10 6 C 0.000000 7 H 2.187408 0.000000 8 H 3.521325 2.494738 0.000000 9 H 3.989985 4.293311 2.491764 0.000000 10 H 3.481973 4.901262 4.279138 2.484033 0.000000 11 H 2.208747 4.142075 4.873905 4.282438 2.495675 12 H 1.105609 2.315786 4.214016 4.943129 4.307216 13 C 4.649228 4.893591 4.100161 3.411466 3.362236 14 C 2.758074 3.196456 3.656538 3.832743 3.342620 15 C 3.132711 2.688711 2.581280 3.344177 3.809888 16 H 4.831305 5.303433 4.167046 2.815884 2.747928 17 H 2.654865 3.334229 4.417161 4.737895 3.911230 18 H 3.421540 2.222886 2.363219 3.897809 4.723196 19 H 5.619292 5.728713 4.975481 4.406075 4.358791 20 O 3.863172 4.538513 4.477471 3.940854 3.083215 21 O 4.314890 3.941108 2.947057 3.091145 3.886014 22 H 2.176745 1.765027 2.577602 3.885116 4.579313 23 H 1.112715 2.919127 4.188483 4.475903 3.827113 11 12 13 14 15 11 H 0.000000 12 H 2.483516 0.000000 13 C 4.052333 4.995884 0.000000 14 C 2.573301 2.802495 2.301907 0.000000 15 C 3.654270 3.352679 2.301859 1.378874 0.000000 16 H 4.104947 5.376701 1.097717 2.962618 2.964085 17 H 2.370164 2.308852 3.251306 1.071427 2.259308 18 H 4.436864 3.526608 3.249106 2.261862 1.072969 19 H 4.929178 5.842677 1.096997 3.049158 3.047741 20 O 2.907060 4.021109 1.454175 1.411770 2.281327 21 O 4.448825 4.676585 1.454151 2.281388 1.411412 22 H 4.244892 2.864529 5.621424 4.177593 3.786905 23 H 2.610285 1.762977 5.603217 3.817439 4.208414 16 17 18 19 20 16 H 0.000000 17 H 3.920949 0.000000 18 H 3.923075 2.872391 0.000000 19 H 1.865402 3.862268 3.855262 0.000000 20 O 2.083207 2.065077 3.308718 2.076363 0.000000 21 O 2.082898 3.309572 2.062635 2.076632 2.329454 22 H 5.699608 4.399265 3.599061 6.615099 5.328883 23 H 5.648303 3.650055 4.465712 6.608798 4.807264 21 22 23 21 O 0.000000 22 H 4.805483 0.000000 23 H 5.325510 2.272370 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.067611 0.763878 -0.594901 2 6 0 1.021495 1.366131 0.313407 3 6 0 0.599260 0.717983 1.442939 4 6 0 0.583114 -0.711852 1.441726 5 6 0 1.007576 -1.365131 0.315787 6 6 0 2.091579 -0.776931 -0.553484 7 1 0 1.931226 1.119159 -1.632319 8 1 0 0.873269 2.439639 0.200923 9 1 0 0.104152 1.249658 2.250630 10 1 0 0.065388 -1.234054 2.241105 11 1 0 0.836807 -2.434124 0.193389 12 1 0 2.057636 -1.192524 -1.577447 13 6 0 -2.410222 -0.013009 0.321461 14 6 0 -0.631438 -0.676621 -0.980202 15 6 0 -0.639375 0.702129 -0.963541 16 1 0 -2.259440 -0.028514 1.408663 17 1 0 -0.239523 -1.411543 -1.654181 18 1 0 -0.265268 1.460573 -1.623897 19 1 0 -3.450415 -0.011736 -0.026964 20 8 0 -1.740417 -1.166835 -0.257048 21 8 0 -1.748694 1.162342 -0.222124 22 1 0 3.056513 1.153985 -0.272967 23 1 0 3.064949 -1.114038 -0.132716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9498405 1.0797913 0.9908698 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0708432717 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000717 0.000134 -0.000069 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.840491860146E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 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 0.001309104 0.000538136 -0.000491003 2 6 0.001105695 -0.004476275 0.017470704 3 6 0.000189320 -0.000055625 0.000105231 4 6 0.000135986 0.000164444 -0.000091305 5 6 -0.003581315 0.004823322 0.016523319 6 6 -0.000180375 0.000188707 0.000134429 7 1 -0.001031688 -0.000698347 0.000161489 8 1 0.000111171 -0.000186144 0.000050845 9 1 0.000005933 -0.000010408 -0.000055689 10 1 0.000008553 -0.000002902 -0.000032274 11 1 -0.000125879 0.000087109 0.000155773 12 1 0.000332594 -0.000047587 -0.000158577 13 6 -0.000166323 -0.000043089 0.000027577 14 6 0.003723357 -0.005077648 -0.016612432 15 6 -0.001715608 0.004308769 -0.017578389 16 1 0.000053442 -0.000000779 -0.000027868 17 1 0.000057029 -0.000150481 0.000215354 18 1 -0.000092403 0.000734567 0.000255887 19 1 0.000049049 0.000052008 -0.000049051 20 8 -0.000045408 -0.000113918 0.000122980 21 8 -0.000032633 0.000139942 -0.000016470 22 1 0.000030272 -0.000110748 0.000067385 23 1 -0.000139872 -0.000063053 -0.000177916 ------------------------------------------------------------------- Cartesian Forces: Max 0.017578389 RMS 0.004318525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017602056 RMS 0.002271501 Search for a local minimum. Step number 20 out of a maximum of 129 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 13 14 15 16 17 18 19 20 DE= -3.03D-05 DEPred=-1.84D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 2.9276D+00 1.5933D-01 Trust test= 1.65D+00 RLast= 5.31D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 Eigenvalues --- 0.00310 0.00570 0.00848 0.01315 0.01813 Eigenvalues --- 0.02152 0.02187 0.02255 0.02313 0.02437 Eigenvalues --- 0.02715 0.03050 0.04188 0.04946 0.06437 Eigenvalues --- 0.06948 0.07204 0.07690 0.08012 0.09522 Eigenvalues --- 0.10066 0.10610 0.11215 0.11611 0.11786 Eigenvalues --- 0.13821 0.14713 0.15037 0.15146 0.15667 Eigenvalues --- 0.15981 0.17555 0.20395 0.21621 0.22542 Eigenvalues --- 0.24037 0.26140 0.28913 0.29381 0.31904 Eigenvalues --- 0.31963 0.32013 0.33557 0.33703 0.33737 Eigenvalues --- 0.33819 0.34393 0.34730 0.36219 0.37263 Eigenvalues --- 0.37582 0.39995 0.41427 0.43000 0.44269 Eigenvalues --- 0.45655 0.46477 0.48941 0.54566 0.67212 Eigenvalues --- 1.092371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.70150182D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80159 -0.65065 -0.37836 0.24219 -0.01477 Iteration 1 RMS(Cart)= 0.00705065 RMS(Int)= 0.00003513 Iteration 2 RMS(Cart)= 0.00007666 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.00056 -0.00090 -0.00044 -0.00134 2.85340 R2 2.91311 0.00005 0.00091 0.00005 0.00096 2.91407 R3 2.08818 0.00103 -0.00087 0.00038 -0.00049 2.08769 R4 2.09900 0.00011 0.00153 0.00009 0.00162 2.10062 R5 2.58708 0.00010 -0.00019 0.00025 0.00006 2.58714 R6 2.05888 0.00021 -0.00007 0.00031 0.00024 2.05912 R7 4.15309 0.01686 0.00000 0.00000 0.00000 4.15309 R8 2.70217 0.00022 -0.00048 0.00052 0.00004 2.70221 R9 2.05292 0.00000 0.00018 -0.00001 0.00018 2.05310 R10 2.58740 0.00026 -0.00024 0.00063 0.00038 2.58778 R11 2.05254 0.00000 -0.00017 0.00013 -0.00004 2.05250 R12 2.85134 -0.00013 -0.00013 -0.00001 -0.00015 2.85119 R13 2.05875 0.00010 -0.00045 0.00030 -0.00014 2.05861 R14 4.15740 0.01760 0.00000 0.00000 0.00000 4.15740 R15 2.08930 -0.00016 -0.00166 0.00005 -0.00161 2.08769 R16 2.10273 -0.00011 0.00131 -0.00036 0.00095 2.10367 R17 4.20065 0.00085 -0.00821 0.01360 0.00538 4.20603 R18 2.07439 0.00001 0.00006 -0.00001 0.00005 2.07444 R19 2.07302 0.00007 0.00019 0.00002 0.00021 2.07323 R20 2.74799 -0.00008 -0.00039 -0.00030 -0.00069 2.74731 R21 2.74795 -0.00003 0.00032 -0.00038 -0.00005 2.74789 R22 2.60569 -0.00046 -0.00016 -0.00068 -0.00084 2.60485 R23 2.02470 -0.00012 -0.00046 -0.00015 -0.00061 2.02409 R24 2.66786 -0.00016 0.00007 -0.00026 -0.00018 2.66768 R25 2.02762 -0.00037 -0.00128 -0.00118 -0.00246 2.02516 R26 2.66718 0.00001 -0.00042 -0.00008 -0.00050 2.66668 A1 1.97479 0.00007 -0.00037 0.00028 -0.00012 1.97466 A2 1.92926 0.00107 0.00344 0.00158 0.00501 1.93427 A3 1.87784 -0.00049 -0.00233 -0.00041 -0.00274 1.87510 A4 1.92677 -0.00072 0.00088 0.00005 0.00094 1.92771 A5 1.90648 0.00029 -0.00195 -0.00008 -0.00205 1.90443 A6 1.84322 -0.00024 0.00022 -0.00158 -0.00136 1.84187 A7 2.11872 0.00016 0.00020 -0.00042 -0.00023 2.11849 A8 2.00970 -0.00009 0.00023 -0.00007 0.00016 2.00986 A9 2.10564 -0.00004 -0.00001 0.00003 0.00002 2.10566 A10 2.06712 -0.00012 0.00043 -0.00012 0.00031 2.06742 A11 2.12032 0.00004 -0.00082 0.00015 -0.00067 2.11965 A12 2.07700 0.00007 0.00062 -0.00009 0.00053 2.07753 A13 2.06496 -0.00002 0.00021 0.00009 0.00030 2.06526 A14 2.07774 0.00002 0.00085 -0.00027 0.00059 2.07833 A15 2.12186 0.00001 -0.00096 0.00014 -0.00081 2.12105 A16 2.10654 -0.00010 0.00065 0.00061 0.00124 2.10778 A17 2.10827 0.00007 0.00001 0.00022 0.00023 2.10850 A18 2.01573 0.00000 0.00060 -0.00063 -0.00003 2.01570 A19 1.97572 0.00003 0.00066 0.00031 0.00096 1.97668 A20 1.92875 -0.00017 0.00067 -0.00053 0.00015 1.92890 A21 1.90347 0.00009 -0.00208 0.00014 -0.00194 1.90153 A22 1.94440 0.00008 0.00041 -0.00039 0.00003 1.94443 A23 1.86764 -0.00008 -0.00094 0.00031 -0.00063 1.86700 A24 1.83713 0.00005 0.00117 0.00020 0.00137 1.83850 A25 1.73938 0.00274 -0.00568 -0.00587 -0.01154 1.72784 A26 2.03179 -0.00005 -0.00104 0.00051 -0.00053 2.03126 A27 1.89604 0.00003 0.00035 -0.00009 0.00026 1.89630 A28 1.89564 -0.00001 0.00001 -0.00026 -0.00025 1.89540 A29 1.88738 0.00002 0.00045 0.00000 0.00044 1.88782 A30 1.88778 0.00006 -0.00005 0.00019 0.00015 1.88793 A31 1.85780 -0.00006 0.00040 -0.00043 -0.00003 1.85777 A32 2.34001 -0.00018 -0.00055 -0.00013 -0.00067 2.33934 A33 1.91399 0.00015 -0.00005 0.00006 0.00001 1.91400 A34 1.95129 0.00008 0.00142 -0.00007 0.00135 1.95264 A35 2.34250 -0.00011 -0.00053 0.00009 -0.00045 2.34205 A36 1.91443 -0.00002 0.00042 -0.00024 0.00017 1.91460 A37 1.94642 0.00016 0.00284 -0.00060 0.00224 1.94865 A38 1.81140 0.00154 0.00934 0.00258 0.01193 1.82334 A39 1.86511 -0.00004 -0.00014 -0.00023 -0.00037 1.86474 A40 1.86541 -0.00003 -0.00051 -0.00014 -0.00066 1.86475 D1 0.48233 -0.00014 0.00296 0.00453 0.00749 0.48982 D2 -2.98903 -0.00004 0.00430 0.00306 0.00736 -2.98167 D3 2.65344 -0.00020 0.00649 0.00602 0.01253 2.66598 D4 -0.81791 -0.00011 0.00783 0.00455 0.01240 -0.80551 D5 -1.62525 -0.00020 0.00725 0.00474 0.01200 -1.61326 D6 1.18657 -0.00011 0.00859 0.00328 0.01186 1.19844 D7 0.06531 0.00025 -0.00601 -0.00629 -0.01230 0.05301 D8 2.26011 0.00025 -0.00441 -0.00699 -0.01141 2.24870 D9 -2.01160 0.00026 -0.00383 -0.00696 -0.01079 -2.02240 D10 -2.10715 -0.00066 -0.01094 -0.00861 -0.01955 -2.12671 D11 0.08764 -0.00066 -0.00934 -0.00931 -0.01866 0.06898 D12 2.09911 -0.00064 -0.00876 -0.00929 -0.01804 2.08107 D13 2.15658 -0.00013 -0.01057 -0.00669 -0.01726 2.13932 D14 -1.93182 -0.00013 -0.00897 -0.00739 -0.01636 -1.94818 D15 0.07966 -0.00012 -0.00839 -0.00736 -0.01575 0.06391 D16 -0.50787 -0.00103 -0.00649 -0.00493 -0.01140 -0.51927 D17 1.69046 -0.00069 -0.00384 -0.00338 -0.00718 1.68327 D18 -2.53402 -0.00085 -0.00556 -0.00435 -0.00989 -2.54392 D19 -0.55134 0.00000 0.00126 -0.00046 0.00081 -0.55053 D20 2.79921 0.00007 -0.00006 -0.00011 -0.00017 2.79904 D21 2.93792 -0.00009 -0.00020 0.00112 0.00093 2.93885 D22 0.00528 -0.00002 -0.00152 0.00147 -0.00005 0.00523 D23 0.01452 0.00008 -0.00218 -0.00119 -0.00338 0.01114 D24 -2.92422 0.00000 -0.00264 -0.00105 -0.00370 -2.92791 D25 2.95245 0.00001 -0.00107 -0.00150 -0.00257 2.94988 D26 0.01371 -0.00007 -0.00153 -0.00135 -0.00289 0.01082 D27 0.56457 -0.00011 -0.00158 -0.00124 -0.00282 0.56175 D28 -2.93531 -0.00018 0.00268 -0.00072 0.00195 -2.93336 D29 -2.78526 -0.00002 -0.00088 -0.00144 -0.00232 -2.78758 D30 -0.00195 -0.00010 0.00338 -0.00092 0.00246 0.00050 D31 -0.58086 -0.00011 0.00581 0.00519 0.01101 -0.56985 D32 -2.76726 0.00003 0.00406 0.00597 0.01004 -2.75722 D33 1.51660 -0.00003 0.00300 0.00575 0.00875 1.52535 D34 2.90098 -0.00005 0.00189 0.00456 0.00644 2.90742 D35 0.71459 0.00008 0.00014 0.00533 0.00547 0.72005 D36 -1.28474 0.00003 -0.00093 0.00512 0.00418 -1.28056 D37 -0.57778 -0.00060 0.00614 0.00553 0.01166 -0.56612 D38 -1.92160 -0.00001 -0.00213 0.00730 0.00517 -1.91644 D39 2.14168 0.00001 -0.00137 0.00673 0.00537 2.14705 D40 0.11676 -0.00004 -0.00173 0.00673 0.00499 0.12175 D41 1.92557 0.00004 0.00071 -0.00791 -0.00720 1.91838 D42 -2.13771 0.00001 -0.00061 -0.00732 -0.00793 -2.14564 D43 -0.11305 0.00004 0.00009 -0.00745 -0.00736 -0.12041 D44 0.01325 0.00006 -0.00850 0.00065 -0.00783 0.00541 D45 2.68531 0.00019 -0.00010 -0.00162 -0.00172 2.68359 D46 -2.66568 -0.00013 -0.01126 0.00106 -0.01019 -2.67587 D47 0.00638 0.00001 -0.00286 -0.00122 -0.00408 0.00231 D48 -0.07801 0.00001 0.00284 -0.00354 -0.00070 -0.07871 D49 -2.86697 -0.00005 0.00120 -0.00321 -0.00200 -2.86897 D50 -1.08423 0.00061 0.00215 -0.00355 -0.00142 -1.08564 D51 2.53304 0.00051 -0.00587 -0.00132 -0.00720 2.52584 D52 0.06792 -0.00002 0.00165 0.00547 0.00712 0.07505 D53 2.85345 0.00001 0.00718 0.00392 0.01112 2.86456 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.024259 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-1.740768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619877 -0.520633 -1.460920 2 6 0 -0.132220 -0.362982 -1.665798 3 6 0 0.523370 0.776267 -1.282878 4 6 0 -0.183401 2.018354 -1.332323 5 6 0 -1.488079 2.007559 -1.748179 6 6 0 -2.378059 0.822152 -1.466783 7 1 0 -2.048802 -1.209355 -2.210705 8 1 0 0.414675 -1.292157 -1.823457 9 1 0 1.599137 0.787400 -1.131285 10 1 0 0.371618 2.946071 -1.227482 11 1 0 -2.005437 2.936165 -1.986409 12 1 0 -3.230556 0.782416 -2.168325 13 6 0 1.132754 1.867618 -4.321068 14 6 0 -1.062334 1.394512 -3.817700 15 6 0 -0.363775 0.206947 -3.775667 16 1 0 1.750429 2.260614 -3.503098 17 1 0 -2.091886 1.647679 -3.969984 18 1 0 -0.635423 -0.823800 -3.886295 19 1 0 1.500615 2.046525 -5.339062 20 8 0 -0.199580 2.439377 -4.213600 21 8 0 0.980829 0.432907 -4.139417 22 1 0 -1.769846 -1.019074 -0.478718 23 1 0 -2.830249 0.986369 -0.462887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509952 0.000000 3 C 2.511405 1.369055 0.000000 4 C 2.920010 2.405117 1.429948 0.000000 5 C 2.547870 2.732143 2.403853 1.369393 0.000000 6 C 1.542059 2.547145 2.907614 2.503099 1.508787 7 H 1.104759 2.164847 3.379294 3.830063 3.298011 8 H 2.205920 1.089640 2.140658 3.399763 3.809759 9 H 3.490224 2.146317 1.086453 2.175570 3.376425 10 H 4.004819 3.375767 2.175809 1.086138 2.147185 11 H 3.517705 3.807375 3.399262 2.142433 1.089368 12 H 2.189211 3.341281 3.856943 3.392874 2.171111 13 C 4.632620 3.691367 3.285269 3.269187 3.675337 14 C 3.087563 2.929945 3.053195 2.709022 2.200000 15 C 2.732256 2.197723 2.706501 3.046911 2.935467 16 H 4.823359 3.715278 2.939105 2.917302 3.692114 17 H 3.349593 3.632124 3.849605 3.276732 2.330346 18 H 2.635053 2.322966 3.268148 3.847718 3.648993 19 H 5.600692 4.686655 4.361329 4.346339 4.672071 20 O 4.284408 3.788014 3.446407 2.911921 2.815137 21 O 3.853214 2.826855 2.913242 3.427660 3.780615 22 H 1.111600 2.126367 3.021384 3.531489 3.294151 23 H 2.175345 3.247631 3.458799 2.970979 2.120430 6 7 8 9 10 6 C 0.000000 7 H 2.188345 0.000000 8 H 3.520921 2.495102 0.000000 9 H 3.991473 4.296468 2.491307 0.000000 10 H 3.482674 4.908434 4.280142 2.485139 0.000000 11 H 2.208599 4.151811 4.874649 4.282684 2.495287 12 H 1.104758 2.316353 4.208383 4.939778 4.306070 13 C 4.643894 4.903437 4.091194 3.399867 3.363430 14 C 2.754186 3.214915 3.657423 3.829991 3.342571 15 C 3.125183 2.700803 2.581554 3.344056 3.812722 16 H 4.822879 5.305198 4.150616 2.796202 2.747617 17 H 2.651303 3.355527 4.419622 4.735181 3.908451 18 H 3.405874 2.225735 2.361644 3.896063 4.721794 19 H 5.615848 5.743321 4.968454 4.393232 4.357626 20 O 3.860854 4.554608 4.473749 3.932566 3.082192 21 O 4.310060 3.949129 2.942795 3.091412 3.894418 22 H 2.176306 1.764597 2.579735 3.878045 4.568247 23 H 1.113216 2.913200 4.191940 4.483950 3.831056 11 12 13 14 15 11 H 0.000000 12 H 2.484481 0.000000 13 C 4.054709 4.985021 0.000000 14 C 2.572890 2.792183 2.301221 0.000000 15 C 3.653099 3.336636 2.301063 1.378427 0.000000 16 H 4.106487 5.364410 1.097745 2.959855 2.960017 17 H 2.366905 2.300266 3.251144 1.071103 2.258281 18 H 4.429880 3.502293 3.249493 2.260058 1.071667 19 H 4.931951 5.833996 1.097106 3.050962 3.050279 20 O 2.910034 4.014409 1.453813 1.411674 2.280896 21 O 4.451912 4.662951 1.454123 2.280942 1.411145 22 H 4.239405 2.869462 5.614421 4.180283 3.788144 23 H 2.608283 1.763622 5.600674 3.814036 4.203035 16 17 18 19 20 16 H 0.000000 17 H 3.918808 0.000000 18 H 3.918257 2.869929 0.000000 19 H 1.865209 3.865167 3.861600 0.000000 20 O 2.083099 2.065661 3.308384 2.076453 0.000000 21 O 2.082714 3.308467 2.062923 2.076797 2.329117 22 H 5.682918 4.405022 3.596752 6.611865 5.326909 23 H 5.643509 3.644480 4.451257 6.607374 4.806194 21 22 23 21 O 0.000000 22 H 4.803663 0.000000 23 H 5.324238 2.268591 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.068005 0.768006 -0.588944 2 6 0 1.018645 1.365478 0.317602 3 6 0 0.595139 0.713496 1.444489 4 6 0 0.583239 -0.716397 1.440458 5 6 0 1.009070 -1.366644 0.313034 6 6 0 2.088230 -0.773626 -0.558849 7 1 0 1.945745 1.132271 -1.624732 8 1 0 0.868206 2.439044 0.207422 9 1 0 0.096891 1.242670 2.252018 10 1 0 0.067893 -1.242266 2.238941 11 1 0 0.839821 -2.435483 0.187889 12 1 0 2.047294 -1.181509 -1.584738 13 6 0 -2.406792 -0.010219 0.323044 14 6 0 -0.631807 -0.677937 -0.980489 15 6 0 -0.637397 0.700392 -0.965040 16 1 0 -2.250139 -0.022375 1.409486 17 1 0 -0.240220 -1.413369 -1.653587 18 1 0 -0.256269 1.456342 -1.622117 19 1 0 -3.449139 -0.009362 -0.019232 20 8 0 -1.740687 -1.165627 -0.255668 21 8 0 -1.747791 1.163308 -0.227433 22 1 0 3.055789 1.151650 -0.253152 23 1 0 3.063964 -1.114357 -0.145212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9491485 1.0809105 0.9919007 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1354396104 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000934 0.000185 -0.000017 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.843017191102E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9998 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 0.000865088 0.000697178 0.000341007 2 6 0.001432304 -0.004484358 0.017371467 3 6 0.000167350 -0.000250932 0.000174333 4 6 -0.000291918 0.000254250 -0.000122691 5 6 -0.003141998 0.004608022 0.016519177 6 6 0.000061191 0.000067141 0.000779991 7 1 -0.000760479 -0.000557969 -0.000011297 8 1 0.000122427 -0.000138068 0.000036003 9 1 -0.000049514 0.000050708 -0.000037863 10 1 0.000061234 -0.000027296 -0.000029690 11 1 -0.000139441 0.000134169 0.000262841 12 1 0.000000391 -0.000059401 -0.000339059 13 6 0.000154058 -0.000019804 -0.000167965 14 6 0.003626153 -0.004886233 -0.016658212 15 6 -0.001670032 0.004478169 -0.017550395 16 1 0.000073267 0.000061568 -0.000023127 17 1 -0.000066254 -0.000005008 0.000091419 18 1 -0.000149749 0.000099711 -0.000114973 19 1 -0.000014757 -0.000003278 -0.000009752 20 8 -0.000222752 0.000053239 0.000029772 21 8 0.000140379 0.000076543 0.000030381 22 1 -0.000021007 -0.000095886 -0.000156656 23 1 -0.000175941 -0.000052466 -0.000414711 ------------------------------------------------------------------- Cartesian Forces: Max 0.017550395 RMS 0.004302264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017966166 RMS 0.002315423 Search for a local minimum. Step number 21 out of a maximum of 129 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 13 14 15 16 17 18 19 20 21 DE= -2.53D-05 DEPred=-1.74D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 2.9276D+00 2.0975D-01 Trust test= 1.45D+00 RLast= 6.99D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= 0 Eigenvalues --- 0.00278 0.00501 0.00785 0.01261 0.01833 Eigenvalues --- 0.02062 0.02186 0.02245 0.02310 0.02450 Eigenvalues --- 0.02703 0.03054 0.03944 0.05009 0.06152 Eigenvalues --- 0.06918 0.07160 0.07695 0.07965 0.09570 Eigenvalues --- 0.10065 0.10629 0.11224 0.11590 0.11813 Eigenvalues --- 0.13345 0.14226 0.15015 0.15054 0.15664 Eigenvalues --- 0.16014 0.17754 0.20363 0.21525 0.22563 Eigenvalues --- 0.24084 0.26174 0.28937 0.29462 0.31885 Eigenvalues --- 0.31971 0.32053 0.33382 0.33710 0.33727 Eigenvalues --- 0.33818 0.34596 0.34823 0.36706 0.37209 Eigenvalues --- 0.38948 0.39137 0.41116 0.43238 0.44357 Eigenvalues --- 0.45783 0.46385 0.48582 0.55007 0.65672 Eigenvalues --- 1.098801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.57801845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64823 -0.29317 -0.86881 0.55485 -0.04110 Iteration 1 RMS(Cart)= 0.00588077 RMS(Int)= 0.00003088 Iteration 2 RMS(Cart)= 0.00006605 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001277 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85340 -0.00037 -0.00140 -0.00024 -0.00163 2.85176 R2 2.91407 -0.00017 0.00082 -0.00042 0.00040 2.91447 R3 2.08769 0.00099 0.00069 0.00037 0.00108 2.08877 R4 2.10062 -0.00009 0.00118 -0.00018 0.00099 2.10161 R5 2.58714 -0.00008 0.00016 -0.00035 -0.00017 2.58697 R6 2.05912 0.00017 0.00066 0.00001 0.00067 2.05979 R7 4.15309 0.01717 0.00000 0.00000 0.00000 4.15309 R8 2.70221 0.00018 0.00019 0.00009 0.00028 2.70249 R9 2.05310 -0.00005 0.00001 -0.00012 -0.00011 2.05299 R10 2.58778 -0.00009 -0.00020 -0.00009 -0.00029 2.58748 R11 2.05250 0.00001 -0.00016 0.00006 -0.00010 2.05241 R12 2.85119 -0.00009 -0.00002 -0.00012 -0.00015 2.85105 R13 2.05861 0.00012 0.00006 0.00018 0.00025 2.05885 R14 4.15740 0.01797 0.00000 0.00000 0.00000 4.15740 R15 2.08769 0.00022 -0.00090 0.00056 -0.00034 2.08735 R16 2.10367 -0.00031 0.00026 -0.00055 -0.00029 2.10338 R17 4.20603 0.00094 0.00934 0.01426 0.02361 4.22964 R18 2.07444 0.00005 0.00008 0.00006 0.00013 2.07457 R19 2.07323 0.00000 0.00024 -0.00016 0.00008 2.07331 R20 2.74731 0.00019 -0.00004 0.00021 0.00016 2.74747 R21 2.74789 0.00011 -0.00035 0.00057 0.00022 2.74812 R22 2.60485 0.00007 -0.00052 0.00046 -0.00006 2.60479 R23 2.02409 0.00005 -0.00047 0.00019 -0.00028 2.02381 R24 2.66768 -0.00001 -0.00058 0.00030 -0.00029 2.66739 R25 2.02516 0.00030 -0.00174 -0.00008 -0.00183 2.02332 R26 2.66668 0.00022 0.00009 0.00028 0.00037 2.66705 A1 1.97466 0.00016 0.00017 0.00000 0.00015 1.97481 A2 1.93427 0.00087 0.00486 0.00107 0.00593 1.94020 A3 1.87510 -0.00042 -0.00148 0.00010 -0.00135 1.87374 A4 1.92771 -0.00074 -0.00064 -0.00056 -0.00120 1.92650 A5 1.90443 0.00030 -0.00090 0.00063 -0.00027 1.90416 A6 1.84187 -0.00019 -0.00232 -0.00131 -0.00364 1.83822 A7 2.11849 0.00006 0.00062 -0.00096 -0.00034 2.11815 A8 2.00986 -0.00002 -0.00011 0.00021 0.00011 2.00997 A9 2.10566 -0.00002 -0.00044 0.00005 -0.00040 2.10526 A10 2.06742 -0.00017 0.00024 -0.00041 -0.00017 2.06726 A11 2.11965 0.00012 -0.00036 0.00035 -0.00001 2.11964 A12 2.07753 0.00003 0.00029 -0.00015 0.00014 2.07767 A13 2.06526 0.00001 0.00026 -0.00013 0.00012 2.06538 A14 2.07833 -0.00006 0.00032 -0.00031 0.00002 2.07834 A15 2.12105 0.00006 -0.00051 0.00030 -0.00020 2.12084 A16 2.10778 0.00001 0.00136 0.00039 0.00173 2.10951 A17 2.10850 0.00000 -0.00007 -0.00015 -0.00021 2.10829 A18 2.01570 -0.00007 -0.00054 -0.00066 -0.00119 2.01452 A19 1.97668 -0.00014 0.00036 -0.00012 0.00024 1.97692 A20 1.92890 -0.00012 -0.00068 -0.00051 -0.00118 1.92771 A21 1.90153 0.00020 -0.00053 0.00081 0.00028 1.90181 A22 1.94443 0.00010 -0.00047 -0.00044 -0.00090 1.94353 A23 1.86700 0.00001 0.00041 0.00060 0.00101 1.86802 A24 1.83850 -0.00004 0.00099 -0.00028 0.00070 1.83920 A25 1.72784 0.00298 -0.00873 -0.00450 -0.01317 1.71467 A26 2.03126 -0.00003 -0.00067 0.00036 -0.00032 2.03094 A27 1.89630 -0.00001 0.00047 -0.00046 0.00001 1.89630 A28 1.89540 0.00005 -0.00026 0.00026 0.00000 1.89540 A29 1.88782 0.00004 0.00052 -0.00051 0.00001 1.88783 A30 1.88793 0.00002 -0.00001 0.00005 0.00004 1.88796 A31 1.85777 -0.00006 0.00000 0.00031 0.00032 1.85808 A32 2.33934 -0.00005 -0.00102 0.00075 -0.00027 2.33907 A33 1.91400 0.00008 -0.00006 0.00037 0.00032 1.91432 A34 1.95264 -0.00003 0.00154 -0.00056 0.00098 1.95362 A35 2.34205 0.00006 -0.00065 0.00137 0.00070 2.34275 A36 1.91460 -0.00008 0.00019 -0.00018 0.00002 1.91462 A37 1.94865 0.00002 0.00190 -0.00015 0.00174 1.95040 A38 1.82334 0.00171 0.00545 0.00041 0.00591 1.82925 A39 1.86474 0.00003 0.00006 -0.00012 -0.00005 1.86469 A40 1.86475 0.00005 -0.00025 0.00009 -0.00014 1.86461 D1 0.48982 -0.00004 0.00149 0.00710 0.00858 0.49839 D2 -2.98167 0.00003 0.00164 0.00486 0.00649 -2.97518 D3 2.66598 -0.00022 0.00454 0.00719 0.01176 2.67774 D4 -0.80551 -0.00016 0.00470 0.00495 0.00967 -0.79584 D5 -1.61326 -0.00022 0.00349 0.00624 0.00975 -1.60351 D6 1.19844 -0.00016 0.00365 0.00400 0.00766 1.20610 D7 0.05301 0.00021 -0.00560 -0.00719 -0.01279 0.04022 D8 2.24870 0.00014 -0.00648 -0.00827 -0.01475 2.23395 D9 -2.02240 0.00014 -0.00598 -0.00843 -0.01440 -2.03680 D10 -2.12671 -0.00048 -0.01164 -0.00817 -0.01981 -2.14652 D11 0.06898 -0.00055 -0.01252 -0.00925 -0.02177 0.04721 D12 2.08107 -0.00055 -0.01202 -0.00940 -0.02143 2.05964 D13 2.13932 -0.00001 -0.00795 -0.00663 -0.01459 2.12473 D14 -1.94818 -0.00008 -0.00883 -0.00771 -0.01655 -1.96473 D15 0.06391 -0.00008 -0.00834 -0.00787 -0.01620 0.04771 D16 -0.51927 -0.00096 -0.00449 -0.00284 -0.00731 -0.52658 D17 1.68327 -0.00066 -0.00117 -0.00247 -0.00360 1.67967 D18 -2.54392 -0.00079 -0.00387 -0.00276 -0.00659 -2.55051 D19 -0.55053 -0.00009 0.00235 -0.00257 -0.00021 -0.55074 D20 2.79904 0.00005 0.00140 -0.00142 -0.00002 2.79902 D21 2.93885 -0.00016 0.00211 -0.00023 0.00189 2.94074 D22 0.00523 -0.00002 0.00116 0.00092 0.00208 0.00731 D23 0.01114 0.00012 -0.00155 -0.00134 -0.00290 0.00825 D24 -2.92791 0.00007 -0.00186 -0.00063 -0.00250 -2.93042 D25 2.94988 0.00000 -0.00070 -0.00241 -0.00310 2.94678 D26 0.01082 -0.00005 -0.00101 -0.00169 -0.00270 0.00812 D27 0.56175 0.00004 -0.00323 0.00073 -0.00252 0.55923 D28 -2.93336 -0.00016 -0.00083 -0.00080 -0.00164 -2.93500 D29 -2.78758 0.00007 -0.00280 -0.00008 -0.00290 -2.79047 D30 0.00050 -0.00012 -0.00040 -0.00161 -0.00201 -0.00151 D31 -0.56985 -0.00021 0.00683 0.00392 0.01076 -0.55909 D32 -2.75722 -0.00002 0.00783 0.00505 0.01289 -2.74433 D33 1.52535 -0.00003 0.00667 0.00527 0.01194 1.53729 D34 2.90742 -0.00004 0.00448 0.00529 0.00978 2.91720 D35 0.72005 0.00015 0.00548 0.00642 0.01190 0.73196 D36 -1.28056 0.00014 0.00431 0.00664 0.01095 -1.26961 D37 -0.56612 -0.00042 0.00347 0.00315 0.00659 -0.55953 D38 -1.91644 -0.00006 0.00040 -0.00357 -0.00317 -1.91961 D39 2.14705 -0.00003 0.00057 -0.00336 -0.00279 2.14426 D40 0.12175 -0.00004 0.00033 -0.00333 -0.00300 0.11875 D41 1.91838 0.00008 0.00081 0.00281 0.00361 1.92199 D42 -2.14564 0.00008 -0.00021 0.00346 0.00324 -2.14239 D43 -0.12041 0.00010 0.00039 0.00305 0.00344 -0.11697 D44 0.00541 0.00008 -0.00168 -0.00180 -0.00347 0.00194 D45 2.68359 0.00008 0.00296 0.00098 0.00394 2.68753 D46 -2.67587 0.00010 -0.00346 -0.00322 -0.00667 -2.68254 D47 0.00231 0.00010 0.00118 -0.00044 0.00074 0.00305 D48 -0.07871 -0.00004 -0.00092 0.00237 0.00146 -0.07725 D49 -2.86897 -0.00001 -0.00164 0.00098 -0.00066 -2.86963 D50 -1.08564 0.00060 0.00183 -0.00186 -0.00006 -1.08570 D51 2.52584 0.00062 -0.00254 -0.00469 -0.00725 2.51859 D52 0.07505 -0.00012 -0.00095 -0.00169 -0.00263 0.07241 D53 2.86456 -0.00010 0.00195 0.00087 0.00282 2.86738 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.026265 0.001800 NO RMS Displacement 0.005887 0.001200 NO Predicted change in Energy=-1.230623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618131 -0.521056 -1.457778 2 6 0 -0.132114 -0.363311 -1.668050 3 6 0 0.524496 0.775673 -1.286418 4 6 0 -0.183007 2.017646 -1.332348 5 6 0 -1.487937 2.007317 -1.746913 6 6 0 -2.378216 0.820840 -1.471461 7 1 0 -2.054015 -1.217902 -2.196806 8 1 0 0.414754 -1.292747 -1.826708 9 1 0 1.600750 0.786959 -1.138755 10 1 0 0.371661 2.945375 -1.226294 11 1 0 -2.006217 2.936616 -1.981002 12 1 0 -3.223207 0.778524 -2.181600 13 6 0 1.133300 1.867595 -4.319555 14 6 0 -1.062482 1.396991 -3.817297 15 6 0 -0.365962 0.208200 -3.777239 16 1 0 1.752820 2.259418 -3.502323 17 1 0 -2.091786 1.651744 -3.967561 18 1 0 -0.639101 -0.821433 -3.885146 19 1 0 1.500160 2.046540 -5.337950 20 8 0 -0.198051 2.441466 -4.210011 21 8 0 0.979778 0.432880 -4.138339 22 1 0 -1.763271 -1.011455 -0.470222 23 1 0 -2.840322 0.985050 -0.472261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509087 0.000000 3 C 2.510323 1.368964 0.000000 4 C 2.918959 2.405045 1.430094 0.000000 5 C 2.548180 2.732097 2.403933 1.369238 0.000000 6 C 1.542272 2.546731 2.908955 2.504125 1.508708 7 H 1.105329 2.168782 3.384061 3.836239 3.305282 8 H 2.205501 1.089995 2.140635 3.400061 3.810122 9 H 3.489107 2.146180 1.086395 2.175743 3.376258 10 H 4.003624 3.375846 2.175909 1.086087 2.146882 11 H 3.518504 3.807849 3.399504 2.142277 1.089498 12 H 2.188401 3.335023 3.853134 3.391087 2.170265 13 C 4.633119 3.688996 3.280679 3.267810 3.675444 14 C 3.091113 2.929763 3.051211 2.708073 2.200000 15 C 2.734893 2.197723 2.705389 3.047140 2.935622 16 H 4.824366 3.714328 2.936071 2.917991 3.694256 17 H 3.353270 3.631599 3.847202 3.274396 2.328593 18 H 2.634547 2.320006 3.264674 3.845149 3.646148 19 H 5.601073 4.684001 4.356827 4.344967 4.671810 20 O 4.285784 3.785853 3.441560 2.908744 2.814097 21 O 3.852860 2.823570 2.908306 3.425951 3.779866 22 H 1.112126 2.124984 3.015606 3.523627 3.289184 23 H 2.175626 3.253057 3.468240 2.977805 2.121017 6 7 8 9 10 6 C 0.000000 7 H 2.188081 0.000000 8 H 3.520530 2.497478 0.000000 9 H 3.992995 4.300726 2.490993 0.000000 10 H 3.483616 4.915147 4.280658 2.485373 0.000000 11 H 2.207832 4.160393 4.875697 4.282594 2.494787 12 H 1.104581 2.313646 4.201295 4.935399 4.304757 13 C 4.640914 4.917859 4.088809 3.391720 3.363029 14 C 2.750646 3.232150 3.657781 3.826164 3.341789 15 C 3.121074 2.716810 2.582040 3.341334 3.813599 16 H 4.822797 5.318658 4.149215 2.788855 2.749263 17 H 2.646310 3.372219 4.419957 4.731259 3.905970 18 H 3.398155 2.238227 2.360066 3.891853 4.720167 19 H 5.611941 5.758084 4.965659 4.385191 4.357422 20 O 3.857357 4.570402 4.472137 3.925008 3.079133 21 O 4.305680 3.962137 2.939503 3.083582 3.893898 22 H 2.176681 1.763022 2.581273 3.872707 4.559175 23 H 1.113062 2.906085 4.197428 4.495172 3.837743 11 12 13 14 15 11 H 0.000000 12 H 2.485692 0.000000 13 C 4.058103 4.973538 0.000000 14 C 2.575473 2.779701 2.301128 0.000000 15 C 3.655291 3.321925 2.301193 1.378394 0.000000 16 H 4.111371 5.357071 1.097815 2.961236 2.961809 17 H 2.367411 2.287418 3.251411 1.070955 2.257988 18 H 4.429188 3.484184 3.249768 2.259483 1.070697 19 H 4.935181 5.820705 1.097150 3.049826 3.049218 20 O 2.912579 4.003923 1.453899 1.411522 2.281001 21 O 4.454095 4.649019 1.454241 2.281097 1.411344 22 H 4.234234 2.874762 5.612167 4.182658 3.791621 23 H 2.603966 1.763829 5.600913 3.810469 4.201051 16 17 18 19 20 16 H 0.000000 17 H 3.920040 0.000000 18 H 3.919118 2.869441 0.000000 19 H 1.865122 3.864700 3.861651 0.000000 20 O 2.083233 2.066078 3.308561 2.076568 0.000000 21 O 2.082871 3.308972 2.063535 2.076960 2.329557 22 H 5.679361 4.408166 3.600219 6.610302 5.325279 23 H 5.648207 3.636194 4.444833 6.606169 4.803490 21 22 23 21 O 0.000000 22 H 4.802656 0.000000 23 H 5.323362 2.268496 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.070758 0.768012 -0.584031 2 6 0 1.017529 1.365311 0.316683 3 6 0 0.590891 0.714579 1.443000 4 6 0 0.581269 -0.715481 1.441059 5 6 0 1.008951 -1.366772 0.315128 6 6 0 2.085388 -0.774006 -0.560151 7 1 0 1.964518 1.135944 -1.620897 8 1 0 0.867193 2.439127 0.205297 9 1 0 0.088734 1.244268 2.247688 10 1 0 0.065839 -1.240987 2.239659 11 1 0 0.842677 -2.436490 0.192402 12 1 0 2.035288 -1.176380 -1.587616 13 6 0 -2.406206 -0.008262 0.321497 14 6 0 -0.631388 -0.679931 -0.980069 15 6 0 -0.636142 0.698403 -0.968070 16 1 0 -2.252027 -0.018316 1.408385 17 1 0 -0.238574 -1.416971 -1.650452 18 1 0 -0.251235 1.452317 -1.623702 19 1 0 -3.447921 -0.007404 -0.022839 20 8 0 -1.739768 -1.165508 -0.253361 21 8 0 -1.745307 1.163923 -0.229875 22 1 0 3.057312 1.146715 -0.237447 23 1 0 3.062499 -1.120271 -0.154862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9493814 1.0818560 0.9925262 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1826121323 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000366 0.000445 0.000183 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.845200561776E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9998 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 0.000092827 0.000485687 0.000667956 2 6 0.001792999 -0.004841953 0.017374141 3 6 0.000135857 -0.000232924 0.000207702 4 6 -0.000321037 0.000239065 -0.000108059 5 6 -0.003195590 0.004668584 0.016737400 6 6 0.000156033 -0.000081068 0.000851243 7 1 -0.000183338 -0.000264045 -0.000053664 8 1 0.000061690 -0.000017149 -0.000010284 9 1 -0.000036478 0.000062234 -0.000001627 10 1 0.000081742 -0.000004520 0.000000761 11 1 -0.000078175 0.000118557 0.000198313 12 1 -0.000200046 -0.000019882 -0.000339414 13 6 0.000170753 -0.000040382 -0.000162951 14 6 0.003753611 -0.005048911 -0.016791294 15 6 -0.001564995 0.005069854 -0.017336118 16 1 0.000027794 0.000032970 -0.000042823 17 1 -0.000105991 0.000062434 -0.000065141 18 1 -0.000224455 -0.000297944 -0.000340348 19 1 -0.000028621 -0.000011559 -0.000000999 20 8 -0.000150670 0.000021170 -0.000078003 21 8 -0.000023337 0.000121456 -0.000107919 22 1 0.000000134 0.000020631 -0.000194564 23 1 -0.000160706 -0.000042306 -0.000404308 ------------------------------------------------------------------- Cartesian Forces: Max 0.017374141 RMS 0.004329849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018314652 RMS 0.002355143 Search for a local minimum. Step number 22 out of a maximum of 129 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 13 14 15 16 17 18 19 20 21 22 DE= -2.18D-05 DEPred=-1.23D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 2.9276D+00 2.1647D-01 Trust test= 1.77D+00 RLast= 7.22D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 0 Eigenvalues --- 0.00173 0.00487 0.00705 0.01305 0.01604 Eigenvalues --- 0.02039 0.02185 0.02249 0.02329 0.02450 Eigenvalues --- 0.02719 0.03081 0.04243 0.05018 0.05909 Eigenvalues --- 0.06851 0.07162 0.07671 0.08048 0.09625 Eigenvalues --- 0.10102 0.10983 0.11250 0.11609 0.11872 Eigenvalues --- 0.12964 0.14111 0.15046 0.15067 0.15660 Eigenvalues --- 0.16003 0.17976 0.20431 0.21275 0.22587 Eigenvalues --- 0.24174 0.25967 0.28976 0.29458 0.31873 Eigenvalues --- 0.31967 0.31988 0.33503 0.33718 0.33729 Eigenvalues --- 0.33821 0.34558 0.34893 0.36905 0.37077 Eigenvalues --- 0.38036 0.40882 0.40998 0.43391 0.44309 Eigenvalues --- 0.46132 0.46483 0.49243 0.54893 0.67026 Eigenvalues --- 1.126711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.58867121D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68460 -0.30990 -0.95714 0.61685 -0.03442 Iteration 1 RMS(Cart)= 0.00675627 RMS(Int)= 0.00003739 Iteration 2 RMS(Cart)= 0.00008427 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001152 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85176 -0.00016 -0.00131 0.00021 -0.00110 2.85066 R2 2.91447 -0.00025 0.00007 -0.00022 -0.00016 2.91431 R3 2.08877 0.00057 0.00115 0.00044 0.00159 2.09036 R4 2.10161 -0.00018 0.00037 -0.00016 0.00021 2.10182 R5 2.58697 -0.00007 -0.00007 0.00021 0.00015 2.58712 R6 2.05979 0.00005 0.00066 -0.00013 0.00053 2.06032 R7 4.15309 0.01741 0.00000 0.00000 0.00000 4.15309 R8 2.70249 0.00017 0.00056 -0.00018 0.00039 2.70288 R9 2.05299 -0.00004 -0.00013 -0.00005 -0.00018 2.05281 R10 2.58748 -0.00007 0.00014 -0.00054 -0.00040 2.58708 R11 2.05241 0.00004 0.00002 -0.00007 -0.00005 2.05236 R12 2.85105 0.00000 -0.00014 0.00021 0.00007 2.85111 R13 2.05885 0.00010 0.00042 -0.00002 0.00040 2.05925 R14 4.15740 0.01831 0.00000 0.00000 0.00000 4.15740 R15 2.08735 0.00037 0.00014 0.00047 0.00061 2.08796 R16 2.10338 -0.00030 -0.00070 -0.00032 -0.00102 2.10236 R17 4.22964 0.00092 0.02260 0.00400 0.02660 4.25623 R18 2.07457 0.00000 0.00005 -0.00004 0.00001 2.07458 R19 2.07331 -0.00001 0.00006 -0.00002 0.00004 2.07335 R20 2.74747 0.00011 -0.00006 0.00029 0.00023 2.74770 R21 2.74812 0.00001 0.00008 -0.00030 -0.00021 2.74791 R22 2.60479 0.00005 -0.00013 -0.00034 -0.00048 2.60430 R23 2.02381 0.00013 -0.00017 0.00023 0.00006 2.02387 R24 2.66739 0.00003 -0.00037 0.00011 -0.00026 2.66713 R25 2.02332 0.00077 -0.00145 0.00035 -0.00111 2.02221 R26 2.66705 0.00011 0.00023 0.00008 0.00031 2.66736 A1 1.97481 0.00030 0.00026 0.00022 0.00045 1.97527 A2 1.94020 0.00059 0.00423 -0.00080 0.00343 1.94363 A3 1.87374 -0.00043 -0.00045 -0.00007 -0.00048 1.87326 A4 1.92650 -0.00069 -0.00127 0.00078 -0.00046 1.92604 A5 1.90416 0.00026 0.00038 -0.00010 0.00028 1.90444 A6 1.83822 -0.00005 -0.00349 -0.00008 -0.00359 1.83464 A7 2.11815 -0.00007 -0.00026 -0.00076 -0.00104 2.11712 A8 2.00997 0.00005 -0.00015 0.00056 0.00042 2.01040 A9 2.10526 0.00003 -0.00044 0.00032 -0.00012 2.10515 A10 2.06726 -0.00019 -0.00034 0.00013 -0.00020 2.06705 A11 2.11964 0.00014 0.00020 0.00031 0.00051 2.12015 A12 2.07767 0.00001 -0.00002 -0.00028 -0.00030 2.07737 A13 2.06538 0.00006 -0.00004 0.00029 0.00024 2.06562 A14 2.07834 -0.00011 -0.00025 -0.00024 -0.00048 2.07786 A15 2.12084 0.00006 0.00021 -0.00001 0.00020 2.12104 A16 2.10951 0.00003 0.00124 0.00064 0.00187 2.11138 A17 2.10829 -0.00005 0.00000 -0.00042 -0.00041 2.10787 A18 2.01452 -0.00004 -0.00133 -0.00001 -0.00132 2.01320 A19 1.97692 -0.00026 0.00001 0.00016 0.00014 1.97706 A20 1.92771 -0.00004 -0.00132 0.00014 -0.00117 1.92655 A21 1.90181 0.00023 0.00089 0.00010 0.00099 1.90280 A22 1.94353 0.00010 -0.00084 -0.00045 -0.00128 1.94225 A23 1.86802 0.00007 0.00109 0.00040 0.00149 1.86951 A24 1.83920 -0.00009 0.00034 -0.00037 -0.00003 1.83917 A25 1.71467 0.00311 -0.00955 -0.00210 -0.01165 1.70302 A26 2.03094 -0.00002 0.00008 0.00021 0.00029 2.03123 A27 1.89630 0.00000 -0.00009 0.00004 -0.00005 1.89625 A28 1.89540 0.00005 -0.00007 -0.00010 -0.00016 1.89524 A29 1.88783 0.00003 -0.00029 0.00031 0.00002 1.88785 A30 1.88796 0.00001 0.00031 -0.00028 0.00002 1.88799 A31 1.85808 -0.00009 0.00006 -0.00022 -0.00016 1.85792 A32 2.33907 0.00001 -0.00012 0.00004 -0.00008 2.33898 A33 1.91432 0.00003 0.00059 -0.00037 0.00021 1.91453 A34 1.95362 -0.00010 0.00054 -0.00060 -0.00006 1.95356 A35 2.34275 0.00018 0.00030 -0.00075 -0.00043 2.34232 A36 1.91462 -0.00009 -0.00047 0.00034 -0.00012 1.91450 A37 1.95040 -0.00014 0.00038 0.00011 0.00051 1.95091 A38 1.82925 0.00194 0.00244 0.00296 0.00542 1.83467 A39 1.86469 0.00004 -0.00023 0.00025 0.00002 1.86471 A40 1.86461 0.00011 0.00006 -0.00002 0.00003 1.86464 D1 0.49839 0.00002 0.00624 0.00403 0.01027 0.50866 D2 -2.97518 0.00008 0.00342 0.00450 0.00791 -2.96727 D3 2.67774 -0.00020 0.00810 0.00460 0.01273 2.69046 D4 -0.79584 -0.00015 0.00528 0.00507 0.01037 -0.78547 D5 -1.60351 -0.00020 0.00589 0.00405 0.00996 -1.59355 D6 1.20610 -0.00014 0.00307 0.00452 0.00761 1.21370 D7 0.04022 0.00018 -0.00865 -0.00625 -0.01490 0.02532 D8 2.23395 0.00009 -0.01081 -0.00661 -0.01742 2.21653 D9 -2.03680 0.00009 -0.01063 -0.00691 -0.01754 -2.05434 D10 -2.14652 -0.00029 -0.01347 -0.00597 -0.01944 -2.16596 D11 0.04721 -0.00037 -0.01563 -0.00633 -0.02196 0.02525 D12 2.05964 -0.00037 -0.01545 -0.00664 -0.02208 2.03756 D13 2.12473 0.00001 -0.00877 -0.00625 -0.01503 2.10970 D14 -1.96473 -0.00008 -0.01093 -0.00661 -0.01754 -1.98227 D15 0.04771 -0.00008 -0.01075 -0.00692 -0.01767 0.03004 D16 -0.52658 -0.00104 -0.00470 -0.00493 -0.00958 -0.53616 D17 1.67967 -0.00074 -0.00214 -0.00465 -0.00676 1.67291 D18 -2.55051 -0.00080 -0.00431 -0.00442 -0.00868 -2.55919 D19 -0.55074 -0.00012 -0.00081 0.00020 -0.00059 -0.55133 D20 2.79902 0.00003 0.00003 -0.00064 -0.00060 2.79841 D21 2.94074 -0.00018 0.00211 -0.00032 0.00180 2.94255 D22 0.00731 -0.00003 0.00295 -0.00116 0.00179 0.00910 D23 0.00825 0.00015 -0.00138 -0.00176 -0.00314 0.00510 D24 -2.93042 0.00010 -0.00097 -0.00198 -0.00295 -2.93337 D25 2.94678 0.00001 -0.00217 -0.00087 -0.00303 2.94375 D26 0.00812 -0.00003 -0.00175 -0.00109 -0.00284 0.00528 D27 0.55923 0.00010 -0.00189 -0.00078 -0.00268 0.55655 D28 -2.93500 -0.00010 -0.00238 -0.00009 -0.00248 -2.93748 D29 -2.79047 0.00012 -0.00237 -0.00058 -0.00296 -2.79343 D30 -0.00151 -0.00008 -0.00287 0.00011 -0.00276 -0.00427 D31 -0.55909 -0.00023 0.00716 0.00504 0.01221 -0.54689 D32 -2.74433 -0.00007 0.00959 0.00508 0.01468 -2.72965 D33 1.53729 -0.00005 0.00900 0.00552 0.01453 1.55182 D34 2.91720 -0.00004 0.00741 0.00447 0.01188 2.92908 D35 0.73196 0.00012 0.00984 0.00452 0.01436 0.74631 D36 -1.26961 0.00014 0.00925 0.00496 0.01421 -1.25540 D37 -0.55953 -0.00039 0.00483 0.00712 0.01195 -0.54758 D38 -1.91961 -0.00003 -0.00014 0.00016 0.00002 -1.91959 D39 2.14426 -0.00004 0.00001 -0.00034 -0.00033 2.14393 D40 0.11875 -0.00002 -0.00024 -0.00005 -0.00028 0.11847 D41 1.92199 0.00005 -0.00041 -0.00038 -0.00079 1.92121 D42 -2.14239 0.00008 -0.00014 -0.00037 -0.00051 -2.14290 D43 -0.11697 0.00007 -0.00029 -0.00026 -0.00056 -0.11753 D44 0.00194 0.00012 0.00139 -0.00269 -0.00129 0.00064 D45 2.68753 -0.00010 0.00217 -0.00342 -0.00125 2.68628 D46 -2.68254 0.00031 -0.00165 0.00016 -0.00149 -2.68403 D47 0.00305 0.00009 -0.00087 -0.00057 -0.00145 0.00160 D48 -0.07725 -0.00005 0.00067 0.00038 0.00105 -0.07620 D49 -2.86963 0.00008 -0.00146 0.00239 0.00093 -2.86871 D50 -1.08570 0.00054 -0.00194 -0.00408 -0.00606 -1.09176 D51 2.51859 0.00075 -0.00259 -0.00337 -0.00597 2.51261 D52 0.07241 -0.00010 0.00071 0.00053 0.00125 0.07366 D53 2.86738 -0.00017 0.00136 -0.00029 0.00105 2.86843 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.030361 0.001800 NO RMS Displacement 0.006779 0.001200 NO Predicted change in Energy=-9.701893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616484 -0.521723 -1.452403 2 6 0 -0.132071 -0.363948 -1.669706 3 6 0 0.525300 0.775243 -1.289719 4 6 0 -0.183581 2.016803 -1.331900 5 6 0 -1.488819 2.006484 -1.744783 6 6 0 -2.379050 0.818542 -1.475364 7 1 0 -2.057525 -1.227854 -2.180740 8 1 0 0.414830 -1.293465 -1.829699 9 1 0 1.602003 0.787693 -1.146198 10 1 0 0.370762 2.944544 -1.224503 11 1 0 -2.008521 2.936516 -1.973724 12 1 0 -3.215807 0.772925 -2.195480 13 6 0 1.135142 1.866990 -4.320012 14 6 0 -1.061354 1.401299 -3.816261 15 6 0 -0.367940 0.210938 -3.777751 16 1 0 1.756510 2.255731 -3.502700 17 1 0 -2.090129 1.658719 -3.965824 18 1 0 -0.644160 -0.817262 -3.885637 19 1 0 1.501249 2.046559 -5.338589 20 8 0 -0.194715 2.444139 -4.207958 21 8 0 0.977945 0.432527 -4.140862 22 1 0 -1.756650 -1.003592 -0.459816 23 1 0 -2.853031 0.983119 -0.482407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508507 0.000000 3 C 2.509148 1.369045 0.000000 4 C 2.917506 2.405149 1.430301 0.000000 5 C 2.548257 2.732280 2.404104 1.369024 0.000000 6 C 1.542188 2.546560 2.910599 2.505294 1.508743 7 H 1.106171 2.171373 3.387817 3.841874 3.312767 8 H 2.205487 1.090275 2.140873 3.400555 3.810611 9 H 3.488121 2.146474 1.086298 2.175663 3.375936 10 H 4.002010 3.375969 2.175776 1.086063 2.146786 11 H 3.519217 3.808748 3.399885 2.142013 1.089708 12 H 2.187719 3.328415 3.849194 3.389307 2.169628 13 C 4.636871 3.688772 3.278184 3.269600 3.679190 14 C 3.097419 2.930420 3.048415 2.705805 2.200000 15 C 2.739143 2.197723 2.703076 3.045870 2.934846 16 H 4.826494 3.713398 2.933429 2.921200 3.699265 17 H 3.360945 3.632813 3.844807 3.271194 2.327131 18 H 2.636928 2.319069 3.262285 3.842607 3.642836 19 H 5.605245 4.683907 4.354546 4.346619 4.675207 20 O 4.290786 3.785763 3.437986 2.907653 2.816643 21 O 3.856095 2.823672 2.907122 3.427731 3.781993 22 H 1.112237 2.124201 3.010031 3.515375 3.283813 23 H 2.175888 3.260045 3.479668 2.985985 2.121778 6 7 8 9 10 6 C 0.000000 7 H 2.188303 0.000000 8 H 3.520212 2.498014 0.000000 9 H 3.994757 4.304051 2.491540 0.000000 10 H 3.484864 4.921369 4.281230 2.484773 0.000000 11 H 2.207141 4.169800 4.877101 4.282304 2.494471 12 H 1.104903 2.311915 4.193482 4.930772 4.303743 13 C 4.641208 4.934335 4.087663 3.384662 3.365647 14 C 2.748769 3.252649 3.658866 3.820893 3.339128 15 C 3.116847 2.734094 2.582802 3.337423 3.812789 16 H 4.824776 5.331960 4.146785 2.780667 2.754078 17 H 2.644195 3.394097 4.421905 4.726608 3.901817 18 H 3.390445 2.252301 2.361167 3.889172 4.718357 19 H 5.611529 5.775695 4.964713 4.378475 4.360056 20 O 3.857584 4.589466 4.471839 3.917446 3.077527 21 O 4.303872 3.976559 2.938984 3.079546 3.896673 22 H 2.176899 1.761362 2.583782 3.867864 4.549549 23 H 1.112523 2.899235 4.204396 4.508452 3.845872 11 12 13 14 15 11 H 0.000000 12 H 2.487537 0.000000 13 C 4.065903 4.964008 0.000000 14 C 2.578558 2.768295 2.301136 0.000000 15 C 3.657157 3.306019 2.301262 1.378138 0.000000 16 H 4.120279 5.350839 1.097823 2.961204 2.961437 17 H 2.368098 2.277257 3.251338 1.070987 2.257737 18 H 4.428063 3.463913 3.249586 2.258512 1.070109 19 H 4.942957 5.809638 1.097169 3.049717 3.049521 20 O 2.919611 3.996251 1.454021 1.411384 2.280848 21 O 4.459309 4.635509 1.454129 2.280927 1.411509 22 H 4.228452 2.880569 5.612825 4.187201 3.796352 23 H 2.598651 1.763634 5.604816 3.807830 4.198957 16 17 18 19 20 16 H 0.000000 17 H 3.920145 0.000000 18 H 3.918308 2.868403 0.000000 19 H 1.865315 3.864311 3.862035 0.000000 20 O 2.083306 2.065940 3.307964 2.076702 0.000000 21 O 2.082663 3.308666 2.063574 2.076895 2.329424 22 H 5.676673 4.414884 3.606744 6.612091 5.326823 23 H 5.655933 3.629415 4.438745 6.608567 4.804264 21 22 23 21 O 0.000000 22 H 4.805262 0.000000 23 H 5.325770 2.269269 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.075186 0.768634 -0.578453 2 6 0 1.017190 1.365393 0.316040 3 6 0 0.587699 0.714933 1.441528 4 6 0 0.581106 -0.715353 1.440793 5 6 0 1.010666 -1.366879 0.315973 6 6 0 2.083807 -0.773452 -0.562956 7 1 0 1.983763 1.142476 -1.615515 8 1 0 0.866475 2.439351 0.203786 9 1 0 0.081502 1.243917 2.244013 10 1 0 0.066073 -1.240804 2.239651 11 1 0 0.848436 -2.437711 0.195708 12 1 0 2.022886 -1.168997 -1.592832 13 6 0 -2.407381 -0.005493 0.320378 14 6 0 -0.631983 -0.682541 -0.977620 15 6 0 -0.634966 0.695568 -0.969144 16 1 0 -2.253993 -0.012138 1.407412 17 1 0 -0.239678 -1.421753 -1.645956 18 1 0 -0.247891 1.446568 -1.625882 19 1 0 -3.448763 -0.004979 -0.025024 20 8 0 -1.741086 -1.165066 -0.250251 21 8 0 -1.745066 1.164298 -0.234074 22 1 0 3.060128 1.142001 -0.221300 23 1 0 3.062332 -1.126658 -0.168696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505658 1.0815210 0.9919103 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1716352429 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000273 0.000142 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.846701336786E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9998 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 -0.000436022 0.000088276 0.000543175 2 6 0.002149794 -0.004895741 0.017391104 3 6 0.000014123 -0.000206549 0.000217282 4 6 -0.000166589 0.000111048 -0.000008678 5 6 -0.003335989 0.004752405 0.016874556 6 6 0.000142930 -0.000134075 0.000527972 7 1 0.000257931 0.000116310 -0.000015566 8 1 -0.000010733 0.000102243 -0.000057983 9 1 -0.000013472 0.000023517 0.000015204 10 1 0.000061535 0.000032264 0.000021567 11 1 -0.000010691 0.000063698 0.000114545 12 1 -0.000224844 0.000014972 -0.000234141 13 6 0.000110146 -0.000028640 -0.000141261 14 6 0.003556467 -0.004867285 -0.016914404 15 6 -0.001498174 0.005066700 -0.017361467 16 1 0.000028473 0.000065169 -0.000062957 17 1 -0.000107372 0.000095033 -0.000098843 18 1 -0.000269791 -0.000584395 -0.000365648 19 1 -0.000028748 -0.000009148 0.000019320 20 8 -0.000074833 0.000089257 -0.000094042 21 8 -0.000034869 0.000023247 -0.000057993 22 1 0.000048933 0.000099691 -0.000086268 23 1 -0.000158204 -0.000017998 -0.000225476 ------------------------------------------------------------------- Cartesian Forces: Max 0.017391104 RMS 0.004345890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018440619 RMS 0.002367781 Search for a local minimum. Step number 23 out of a maximum of 129 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 14 15 16 17 18 19 20 21 22 23 DE= -1.50D-05 DEPred=-9.70D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 2.9276D+00 2.3584D-01 Trust test= 1.55D+00 RLast= 7.86D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 0 Eigenvalues --- 0.00134 0.00477 0.00716 0.01322 0.01518 Eigenvalues --- 0.02055 0.02185 0.02250 0.02329 0.02439 Eigenvalues --- 0.02711 0.03078 0.04422 0.04938 0.06022 Eigenvalues --- 0.06816 0.07154 0.07687 0.08105 0.09600 Eigenvalues --- 0.10067 0.10908 0.11272 0.11572 0.11962 Eigenvalues --- 0.12659 0.14040 0.15036 0.15124 0.15654 Eigenvalues --- 0.15910 0.18153 0.20493 0.21075 0.22596 Eigenvalues --- 0.24140 0.26405 0.28976 0.29495 0.31888 Eigenvalues --- 0.31954 0.31975 0.33654 0.33720 0.33796 Eigenvalues --- 0.33830 0.34383 0.34815 0.36615 0.37027 Eigenvalues --- 0.37456 0.40741 0.42027 0.43361 0.44276 Eigenvalues --- 0.45862 0.46604 0.50330 0.54604 0.68790 Eigenvalues --- 0.989071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.46984352D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84985 -0.90799 -0.35747 0.60027 -0.18466 Iteration 1 RMS(Cart)= 0.00612341 RMS(Int)= 0.00002673 Iteration 2 RMS(Cart)= 0.00005606 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85066 0.00004 -0.00037 0.00018 -0.00019 2.85047 R2 2.91431 -0.00022 -0.00037 -0.00013 -0.00051 2.91380 R3 2.09036 0.00023 0.00127 -0.00034 0.00092 2.09128 R4 2.10182 -0.00013 -0.00025 0.00001 -0.00024 2.10158 R5 2.58712 -0.00017 0.00010 -0.00011 0.00000 2.58712 R6 2.06032 -0.00008 0.00026 -0.00023 0.00003 2.06035 R7 4.15309 0.01751 0.00000 0.00000 0.00000 4.15309 R8 2.70288 0.00006 0.00018 0.00017 0.00035 2.70323 R9 2.05281 -0.00001 -0.00018 0.00005 -0.00013 2.05267 R10 2.58708 0.00004 -0.00054 0.00064 0.00010 2.58718 R11 2.05236 0.00006 -0.00005 0.00019 0.00014 2.05251 R12 2.85111 0.00006 0.00012 0.00010 0.00022 2.85133 R13 2.05925 0.00004 0.00028 0.00008 0.00035 2.05960 R14 4.15740 0.01844 0.00000 0.00000 0.00000 4.15740 R15 2.08796 0.00032 0.00088 0.00020 0.00108 2.08905 R16 2.10236 -0.00014 -0.00095 0.00000 -0.00095 2.10141 R17 4.25623 0.00074 0.01740 0.00034 0.01774 4.27397 R18 2.07458 -0.00001 0.00000 -0.00005 -0.00005 2.07453 R19 2.07335 -0.00003 -0.00004 -0.00001 -0.00005 2.07330 R20 2.74770 0.00010 0.00043 -0.00023 0.00020 2.74790 R21 2.74791 0.00009 -0.00015 0.00022 0.00007 2.74798 R22 2.60430 0.00036 -0.00013 0.00030 0.00016 2.60447 R23 2.02387 0.00014 0.00024 0.00009 0.00033 2.02420 R24 2.66713 0.00008 -0.00008 0.00001 -0.00007 2.66706 R25 2.02221 0.00090 -0.00005 0.00051 0.00046 2.02267 R26 2.66736 0.00005 0.00039 -0.00033 0.00006 2.66743 A1 1.97527 0.00028 0.00035 0.00002 0.00036 1.97562 A2 1.94363 0.00050 0.00101 -0.00015 0.00087 1.94450 A3 1.87326 -0.00045 0.00031 -0.00025 0.00006 1.87332 A4 1.92604 -0.00057 -0.00042 -0.00004 -0.00044 1.92560 A5 1.90444 0.00025 0.00065 0.00016 0.00082 1.90526 A6 1.83464 -0.00002 -0.00208 0.00028 -0.00180 1.83284 A7 2.11712 -0.00007 -0.00081 -0.00062 -0.00145 2.11567 A8 2.01040 0.00005 0.00039 0.00022 0.00061 2.01100 A9 2.10515 0.00003 -0.00001 0.00004 0.00003 2.10518 A10 2.06705 -0.00016 -0.00018 -0.00039 -0.00057 2.06648 A11 2.12015 0.00009 0.00056 0.00002 0.00058 2.12073 A12 2.07737 0.00004 -0.00038 0.00018 -0.00020 2.07717 A13 2.06562 0.00007 0.00015 -0.00012 0.00003 2.06565 A14 2.07786 -0.00009 -0.00050 -0.00001 -0.00050 2.07736 A15 2.12104 0.00002 0.00030 0.00009 0.00040 2.12144 A16 2.11138 0.00003 0.00109 0.00038 0.00147 2.11285 A17 2.10787 -0.00007 -0.00045 -0.00010 -0.00054 2.10733 A18 2.01320 -0.00001 -0.00086 -0.00027 -0.00113 2.01206 A19 1.97706 -0.00029 -0.00012 -0.00022 -0.00036 1.97670 A20 1.92655 0.00001 -0.00078 0.00008 -0.00070 1.92585 A21 1.90280 0.00022 0.00114 0.00033 0.00147 1.90427 A22 1.94225 0.00012 -0.00096 -0.00010 -0.00106 1.94120 A23 1.86951 0.00006 0.00124 0.00028 0.00153 1.87104 A24 1.83917 -0.00011 -0.00042 -0.00035 -0.00078 1.83839 A25 1.70302 0.00327 -0.00557 -0.00045 -0.00605 1.69697 A26 2.03123 -0.00003 0.00033 -0.00016 0.00017 2.03140 A27 1.89625 -0.00003 -0.00010 -0.00023 -0.00033 1.89592 A28 1.89524 0.00007 -0.00004 0.00035 0.00031 1.89554 A29 1.88785 0.00001 -0.00002 -0.00014 -0.00016 1.88769 A30 1.88799 -0.00001 -0.00012 0.00005 -0.00007 1.88792 A31 1.85792 -0.00001 -0.00010 0.00016 0.00007 1.85799 A32 2.33898 0.00006 0.00013 0.00029 0.00042 2.33941 A33 1.91453 -0.00002 0.00003 0.00012 0.00016 1.91468 A34 1.95356 -0.00010 -0.00048 -0.00045 -0.00092 1.95263 A35 2.34232 0.00014 -0.00020 -0.00064 -0.00085 2.34147 A36 1.91450 -0.00009 0.00001 -0.00009 -0.00009 1.91441 A37 1.95091 -0.00011 -0.00006 0.00061 0.00054 1.95145 A38 1.83467 0.00157 0.00137 0.00179 0.00314 1.83781 A39 1.86471 0.00003 0.00019 -0.00012 0.00007 1.86478 A40 1.86464 0.00009 0.00017 -0.00001 0.00016 1.86480 D1 0.50866 0.00006 0.00600 0.00514 0.01114 0.51980 D2 -2.96727 0.00008 0.00462 0.00400 0.00862 -2.95865 D3 2.69046 -0.00010 0.00655 0.00498 0.01152 2.70198 D4 -0.78547 -0.00007 0.00516 0.00384 0.00900 -0.77647 D5 -1.59355 -0.00012 0.00477 0.00509 0.00986 -1.58369 D6 1.21370 -0.00009 0.00338 0.00395 0.00734 1.22104 D7 0.02532 0.00016 -0.00843 -0.00506 -0.01349 0.01183 D8 2.21653 0.00012 -0.01041 -0.00530 -0.01572 2.20081 D9 -2.05434 0.00012 -0.01070 -0.00550 -0.01620 -2.07054 D10 -2.16596 -0.00026 -0.00972 -0.00484 -0.01456 -2.18052 D11 0.02525 -0.00030 -0.01171 -0.00509 -0.01679 0.00846 D12 2.03756 -0.00030 -0.01199 -0.00528 -0.01727 2.02029 D13 2.10970 -0.00006 -0.00737 -0.00525 -0.01262 2.09708 D14 -1.98227 -0.00010 -0.00936 -0.00550 -0.01485 -1.99713 D15 0.03004 -0.00010 -0.00964 -0.00569 -0.01534 0.01471 D16 -0.53616 -0.00111 -0.00457 -0.00337 -0.00792 -0.54408 D17 1.67291 -0.00080 -0.00364 -0.00349 -0.00714 1.66577 D18 -2.55919 -0.00081 -0.00424 -0.00316 -0.00739 -2.56658 D19 -0.55133 -0.00014 -0.00055 -0.00214 -0.00269 -0.55402 D20 2.79841 0.00000 -0.00051 -0.00111 -0.00163 2.79679 D21 2.94255 -0.00017 0.00085 -0.00097 -0.00012 2.94243 D22 0.00910 -0.00003 0.00088 0.00006 0.00095 0.01005 D23 0.00510 0.00014 -0.00173 -0.00044 -0.00217 0.00293 D24 -2.93337 0.00012 -0.00155 -0.00028 -0.00182 -2.93519 D25 2.94375 0.00000 -0.00165 -0.00146 -0.00311 2.94064 D26 0.00528 -0.00002 -0.00147 -0.00130 -0.00276 0.00251 D27 0.55655 0.00014 -0.00122 0.00011 -0.00111 0.55544 D28 -2.93748 -0.00005 -0.00211 0.00009 -0.00202 -2.93950 D29 -2.79343 0.00015 -0.00151 -0.00007 -0.00158 -2.79501 D30 -0.00427 -0.00004 -0.00240 -0.00008 -0.00249 -0.00676 D31 -0.54689 -0.00023 0.00661 0.00294 0.00955 -0.53734 D32 -2.72965 -0.00012 0.00851 0.00309 0.01160 -2.71805 D33 1.55182 -0.00009 0.00880 0.00340 0.01221 1.56402 D34 2.92908 -0.00004 0.00741 0.00293 0.01034 2.93942 D35 0.74631 0.00007 0.00931 0.00308 0.01239 0.75870 D36 -1.25540 0.00010 0.00960 0.00339 0.01299 -1.24241 D37 -0.54758 -0.00067 0.00636 0.00603 0.01241 -0.53517 D38 -1.91959 -0.00007 -0.00190 -0.00110 -0.00300 -1.92259 D39 2.14393 -0.00002 -0.00224 -0.00065 -0.00289 2.14104 D40 0.11847 -0.00001 -0.00204 -0.00073 -0.00277 0.11570 D41 1.92121 0.00006 0.00204 0.00011 0.00215 1.92336 D42 -2.14290 0.00006 0.00235 0.00018 0.00253 -2.14037 D43 -0.11753 0.00006 0.00222 0.00013 0.00235 -0.11518 D44 0.00064 0.00008 0.00005 -0.00107 -0.00102 -0.00038 D45 2.68628 -0.00012 -0.00072 -0.00124 -0.00196 2.68432 D46 -2.68403 0.00029 0.00106 -0.00083 0.00022 -2.68381 D47 0.00160 0.00010 0.00029 -0.00101 -0.00071 0.00089 D48 -0.07620 -0.00005 0.00112 0.00107 0.00219 -0.07401 D49 -2.86871 0.00007 0.00175 0.00108 0.00283 -2.86588 D50 -1.09176 0.00042 -0.00417 -0.00366 -0.00782 -1.09958 D51 2.51261 0.00061 -0.00340 -0.00335 -0.00675 2.50587 D52 0.07366 -0.00010 -0.00157 0.00051 -0.00106 0.07260 D53 2.86843 -0.00018 -0.00220 0.00007 -0.00212 2.86631 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.023651 0.001800 NO RMS Displacement 0.006146 0.001200 NO Predicted change in Energy=-5.166765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614737 -0.522067 -1.447538 2 6 0 -0.131418 -0.363605 -1.671014 3 6 0 0.525899 0.775292 -1.290057 4 6 0 -0.184552 2.016271 -1.329096 5 6 0 -1.489705 2.005549 -1.742420 6 6 0 -2.379975 0.816197 -1.478753 7 1 0 -2.057977 -1.235295 -2.168329 8 1 0 0.415765 -1.292507 -1.833708 9 1 0 1.602854 0.788990 -1.149093 10 1 0 0.369188 2.944178 -1.219280 11 1 0 -2.010599 2.936175 -1.967089 12 1 0 -3.209390 0.767702 -2.207995 13 6 0 1.136831 1.865330 -4.322047 14 6 0 -1.060250 1.405469 -3.814972 15 6 0 -0.370131 0.213039 -3.778259 16 1 0 1.761726 2.252469 -3.506704 17 1 0 -2.088267 1.666514 -3.964702 18 1 0 -0.650192 -0.814216 -3.887649 19 1 0 1.500028 2.043910 -5.341813 20 8 0 -0.191030 2.446476 -4.205684 21 8 0 0.976007 0.431269 -4.142586 22 1 0 -1.750818 -0.997266 -0.451316 23 1 0 -2.865354 0.981056 -0.491934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508406 0.000000 3 C 2.508040 1.369043 0.000000 4 C 2.915925 2.404900 1.430488 0.000000 5 C 2.547829 2.731837 2.404335 1.369078 0.000000 6 C 1.541919 2.546548 2.912281 2.506483 1.508860 7 H 1.106660 2.172279 3.389725 3.845350 3.317740 8 H 2.205820 1.090292 2.140905 3.400445 3.810029 9 H 3.487238 2.146759 1.086228 2.175647 3.375793 10 H 4.000365 3.375811 2.175692 1.086140 2.147134 11 H 3.519386 3.808876 3.400237 2.141893 1.089896 12 H 2.187400 3.322968 3.846434 3.388367 2.169410 13 C 4.640430 3.688439 3.279388 3.275147 3.684132 14 C 3.102837 2.930685 3.047653 2.705459 2.200000 15 C 2.742569 2.197723 2.703729 3.047045 2.934481 16 H 4.831016 3.714512 2.936469 2.930148 3.707489 17 H 3.369010 3.634783 3.844719 3.269997 2.326318 18 H 2.640045 2.320700 3.264538 3.843784 3.641135 19 H 5.608153 4.683216 4.356036 4.352065 4.679274 20 O 4.294946 3.784794 3.436238 2.908587 2.819334 21 O 3.857991 2.822567 2.908242 3.431451 3.784031 22 H 1.112110 2.124063 3.004810 3.507862 3.279029 23 H 2.176373 3.266917 3.489976 2.993194 2.122666 6 7 8 9 10 6 C 0.000000 7 H 2.188108 0.000000 8 H 3.519770 2.496927 0.000000 9 H 3.996541 4.305607 2.492088 0.000000 10 H 3.486191 4.925426 4.281260 2.484290 0.000000 11 H 2.206631 4.176591 4.877170 4.282122 2.494528 12 H 1.105475 2.310698 4.186443 4.927415 4.303583 13 C 4.642512 4.945621 4.084568 3.382798 3.373478 14 C 2.747150 3.268108 3.658293 3.818257 3.338942 15 C 3.113037 2.745609 2.581778 3.337200 3.814982 16 H 4.830026 5.342834 4.144560 2.779450 2.765851 17 H 2.643496 3.412970 4.423473 4.724625 3.899853 18 H 3.384254 2.261686 2.362986 3.891809 4.720684 19 H 5.611143 5.786500 4.961261 4.377705 4.368588 20 O 3.858166 4.603450 4.469281 3.912548 3.078987 21 O 4.301952 3.984995 2.935335 3.079270 3.902391 22 H 2.177180 1.760436 2.586939 3.863252 4.540835 23 H 1.112018 2.893851 4.211316 4.520357 3.852940 11 12 13 14 15 11 H 0.000000 12 H 2.489460 0.000000 13 C 4.074169 4.956171 0.000000 14 C 2.580871 2.758247 2.301252 0.000000 15 C 3.658818 3.291622 2.301457 1.378225 0.000000 16 H 4.131381 5.348193 1.097796 2.962429 2.962741 17 H 2.368233 2.269537 3.250920 1.071159 2.258172 18 H 4.427719 3.445751 3.249941 2.258414 1.070352 19 H 4.950697 5.798977 1.097145 3.048585 3.048653 20 O 2.926081 3.989930 1.454127 1.411345 2.281012 21 O 4.463985 4.623135 1.454166 2.280952 1.411541 22 H 4.223389 2.885909 5.613869 4.190967 3.799958 23 H 2.594067 1.763164 5.609740 3.805406 4.197132 16 17 18 19 20 16 H 0.000000 17 H 3.921167 0.000000 18 H 3.920080 2.868452 0.000000 19 H 1.865371 3.861958 3.860949 0.000000 20 O 2.083139 2.065411 3.308186 2.076661 0.000000 21 O 2.082899 3.308663 2.064159 2.076862 2.329596 22 H 5.677512 4.421931 3.612930 6.613147 5.328000 23 H 5.667028 3.624063 4.434053 6.611168 4.805352 21 22 23 21 O 0.000000 22 H 4.806429 0.000000 23 H 5.327812 2.271035 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.077968 0.770137 -0.574401 2 6 0 1.015755 1.365185 0.316053 3 6 0 0.587161 0.714407 1.441697 4 6 0 0.583963 -0.716077 1.440974 5 6 0 1.013154 -1.366651 0.315396 6 6 0 2.082324 -0.771760 -0.567575 7 1 0 1.995676 1.149782 -1.610641 8 1 0 0.862677 2.438748 0.203063 9 1 0 0.078566 1.241973 2.243505 10 1 0 0.071093 -1.242304 2.240817 11 1 0 0.854622 -2.438411 0.196782 12 1 0 2.011040 -1.160840 -1.599860 13 6 0 -2.409425 -0.003286 0.319303 14 6 0 -0.633045 -0.685007 -0.975104 15 6 0 -0.634824 0.693208 -0.970035 16 1 0 -2.258993 -0.007419 1.406735 17 1 0 -0.242481 -1.426657 -1.642035 18 1 0 -0.247004 1.441765 -1.629513 19 1 0 -3.449784 -0.003155 -0.029095 20 8 0 -1.742285 -1.164958 -0.246319 21 8 0 -1.744906 1.164616 -0.236590 22 1 0 3.061382 1.139604 -0.209461 23 1 0 3.062556 -1.131297 -0.184872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508666 1.0807822 0.9912255 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1283012128 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000081 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.847690849139E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 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 -0.000606925 -0.000236910 0.000224448 2 6 0.002203198 -0.005011839 0.017427544 3 6 -0.000059173 0.000045170 0.000072565 4 6 -0.000129692 -0.000057866 -0.000030693 5 6 -0.003358522 0.004843128 0.017020878 6 6 0.000066364 -0.000064223 0.000147545 7 1 0.000443228 0.000302366 0.000021088 8 1 -0.000043312 0.000106194 -0.000071731 9 1 -0.000003417 -0.000004463 0.000031865 10 1 -0.000008779 0.000018080 0.000021613 11 1 0.000056435 0.000005914 0.000036375 12 1 -0.000120518 0.000036617 -0.000081526 13 6 0.000014963 -0.000029327 -0.000072594 14 6 0.003492188 -0.004798365 -0.016973245 15 6 -0.001634499 0.005057253 -0.017251083 16 1 0.000029151 0.000031421 -0.000054386 17 1 -0.000059197 0.000042703 -0.000072056 18 1 -0.000198311 -0.000462642 -0.000276161 19 1 0.000002944 -0.000006327 0.000010734 20 8 -0.000017554 0.000020840 -0.000072717 21 8 -0.000040564 0.000025604 -0.000053943 22 1 0.000087581 0.000149241 0.000037279 23 1 -0.000115589 -0.000012571 -0.000041799 ------------------------------------------------------------------- Cartesian Forces: Max 0.017427544 RMS 0.004354870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018369825 RMS 0.002347364 Search for a local minimum. Step number 24 out of a maximum of 129 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 14 15 16 17 18 19 20 21 22 23 24 DE= -9.90D-06 DEPred=-5.17D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 2.9276D+00 1.9894D-01 Trust test= 1.92D+00 RLast= 6.63D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 0 0 Eigenvalues --- 0.00106 0.00458 0.00800 0.01326 0.01557 Eigenvalues --- 0.02076 0.02185 0.02256 0.02322 0.02428 Eigenvalues --- 0.02725 0.03075 0.04255 0.04737 0.06488 Eigenvalues --- 0.06815 0.07139 0.07656 0.08077 0.09290 Eigenvalues --- 0.09871 0.10311 0.11232 0.11574 0.11761 Eigenvalues --- 0.12865 0.14050 0.15035 0.15151 0.15624 Eigenvalues --- 0.15814 0.16988 0.20440 0.20952 0.22607 Eigenvalues --- 0.24101 0.26296 0.28971 0.29284 0.31913 Eigenvalues --- 0.31948 0.31981 0.33677 0.33701 0.33761 Eigenvalues --- 0.33831 0.34462 0.34766 0.35970 0.37057 Eigenvalues --- 0.37366 0.40530 0.41990 0.43093 0.44270 Eigenvalues --- 0.45835 0.46637 0.50146 0.54635 0.68631 Eigenvalues --- 0.887751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.30857643D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06679 -1.15059 -0.35954 0.52549 -0.08216 Iteration 1 RMS(Cart)= 0.00544961 RMS(Int)= 0.00002059 Iteration 2 RMS(Cart)= 0.00003604 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85047 0.00002 0.00050 0.00009 0.00059 2.85106 R2 2.91380 -0.00012 -0.00063 0.00008 -0.00055 2.91325 R3 2.09128 0.00003 0.00033 -0.00048 -0.00016 2.09113 R4 2.10158 -0.00004 -0.00058 0.00014 -0.00044 2.10115 R5 2.58712 -0.00011 0.00007 0.00011 0.00016 2.58728 R6 2.06035 -0.00010 -0.00029 -0.00009 -0.00037 2.05998 R7 4.15309 0.01730 0.00000 0.00000 0.00000 4.15309 R8 2.70323 -0.00007 0.00022 -0.00043 -0.00021 2.70302 R9 2.05267 0.00000 -0.00006 -0.00003 -0.00010 2.05258 R10 2.58718 -0.00006 0.00031 -0.00065 -0.00034 2.58684 R11 2.05251 0.00001 0.00020 -0.00014 0.00006 2.05256 R12 2.85133 0.00006 0.00029 -0.00006 0.00023 2.85156 R13 2.05960 -0.00003 0.00022 -0.00015 0.00008 2.05968 R14 4.15740 0.01837 0.00000 0.00000 0.00000 4.15740 R15 2.08905 0.00014 0.00112 -0.00013 0.00098 2.09003 R16 2.10141 0.00001 -0.00072 0.00018 -0.00055 2.10086 R17 4.27397 0.00069 0.00667 0.00075 0.00741 4.28138 R18 2.07453 -0.00001 -0.00011 0.00003 -0.00008 2.07445 R19 2.07330 -0.00001 -0.00007 0.00004 -0.00003 2.07327 R20 2.74790 0.00005 0.00007 0.00016 0.00022 2.74812 R21 2.74798 0.00002 -0.00001 -0.00002 -0.00003 2.74794 R22 2.60447 0.00028 0.00017 0.00009 0.00027 2.60474 R23 2.02420 0.00008 0.00042 -0.00002 0.00040 2.02460 R24 2.66706 0.00005 0.00006 -0.00001 0.00004 2.66710 R25 2.02267 0.00074 0.00119 0.00020 0.00140 2.02407 R26 2.66743 0.00000 -0.00017 0.00003 -0.00014 2.66729 A1 1.97562 0.00025 0.00026 0.00015 0.00042 1.97605 A2 1.94450 0.00043 -0.00158 -0.00072 -0.00230 1.94221 A3 1.87332 -0.00048 0.00048 -0.00061 -0.00014 1.87318 A4 1.92560 -0.00046 0.00018 0.00042 0.00058 1.92618 A5 1.90526 0.00021 0.00081 -0.00049 0.00033 1.90559 A6 1.83284 0.00003 -0.00011 0.00130 0.00120 1.83404 A7 2.11567 -0.00009 -0.00132 -0.00026 -0.00158 2.11409 A8 2.01100 0.00004 0.00058 0.00024 0.00082 2.01182 A9 2.10518 0.00006 0.00022 0.00034 0.00057 2.10575 A10 2.06648 -0.00012 -0.00049 0.00016 -0.00034 2.06614 A11 2.12073 0.00005 0.00053 -0.00001 0.00052 2.12125 A12 2.07717 0.00005 -0.00021 0.00010 -0.00011 2.07706 A13 2.06565 0.00013 -0.00001 0.00032 0.00031 2.06596 A14 2.07736 -0.00006 -0.00046 0.00015 -0.00031 2.07705 A15 2.12144 -0.00006 0.00043 -0.00044 -0.00001 2.12142 A16 2.11285 0.00001 0.00075 0.00038 0.00113 2.11398 A17 2.10733 -0.00008 -0.00043 -0.00039 -0.00083 2.10650 A18 2.01206 0.00003 -0.00057 0.00015 -0.00043 2.01164 A19 1.97670 -0.00027 -0.00042 -0.00002 -0.00044 1.97626 A20 1.92585 0.00004 -0.00011 0.00022 0.00011 1.92595 A21 1.90427 0.00016 0.00120 -0.00017 0.00104 1.90531 A22 1.94120 0.00012 -0.00062 -0.00020 -0.00082 1.94038 A23 1.87104 0.00005 0.00101 0.00032 0.00133 1.87237 A24 1.83839 -0.00008 -0.00103 -0.00016 -0.00118 1.83721 A25 1.69697 0.00317 -0.00059 -0.00043 -0.00108 1.69589 A26 2.03140 -0.00003 0.00026 -0.00027 -0.00002 2.03138 A27 1.89592 -0.00001 -0.00033 0.00013 -0.00020 1.89572 A28 1.89554 0.00004 0.00032 -0.00003 0.00030 1.89584 A29 1.88769 0.00002 -0.00014 0.00021 0.00007 1.88777 A30 1.88792 -0.00001 -0.00008 -0.00012 -0.00020 1.88772 A31 1.85799 0.00000 -0.00006 0.00012 0.00006 1.85804 A32 2.33941 0.00004 0.00052 -0.00004 0.00048 2.33989 A33 1.91468 -0.00006 0.00001 -0.00015 -0.00014 1.91455 A34 1.95263 -0.00003 -0.00130 0.00014 -0.00116 1.95147 A35 2.34147 0.00010 -0.00122 -0.00040 -0.00161 2.33985 A36 1.91441 -0.00004 -0.00008 0.00022 0.00014 1.91455 A37 1.95145 -0.00010 -0.00005 0.00030 0.00025 1.95170 A38 1.83781 0.00142 0.00126 0.00102 0.00224 1.84005 A39 1.86478 0.00004 0.00006 0.00012 0.00018 1.86496 A40 1.86480 0.00006 0.00018 -0.00006 0.00012 1.86492 D1 0.51980 -0.00003 0.00784 0.00100 0.00885 0.52865 D2 -2.95865 0.00004 0.00626 0.00211 0.00838 -2.95027 D3 2.70198 -0.00011 0.00704 0.00110 0.00812 2.71010 D4 -0.77647 -0.00004 0.00546 0.00221 0.00766 -0.76881 D5 -1.58369 -0.00012 0.00635 0.00193 0.00827 -1.57542 D6 1.22104 -0.00005 0.00477 0.00304 0.00781 1.22885 D7 0.01183 0.00018 -0.00848 -0.00268 -0.01115 0.00068 D8 2.20081 0.00016 -0.00971 -0.00279 -0.01249 2.18832 D9 -2.07054 0.00018 -0.01031 -0.00295 -0.01326 -2.08380 D10 -2.18052 -0.00022 -0.00673 -0.00217 -0.00889 -2.18941 D11 0.00846 -0.00023 -0.00795 -0.00227 -0.01022 -0.00177 D12 2.02029 -0.00022 -0.00856 -0.00244 -0.01099 2.00930 D13 2.09708 -0.00012 -0.00716 -0.00368 -0.01084 2.08624 D14 -1.99713 -0.00014 -0.00838 -0.00379 -0.01217 -2.00930 D15 0.01471 -0.00012 -0.00899 -0.00395 -0.01294 0.00176 D16 -0.54408 -0.00119 -0.00534 -0.00188 -0.00724 -0.55132 D17 1.66577 -0.00089 -0.00604 -0.00190 -0.00797 1.65780 D18 -2.56658 -0.00085 -0.00505 -0.00155 -0.00663 -2.57321 D19 -0.55402 -0.00007 -0.00266 0.00115 -0.00151 -0.55553 D20 2.79679 0.00002 -0.00169 -0.00019 -0.00188 2.79491 D21 2.94243 -0.00014 -0.00104 0.00000 -0.00104 2.94139 D22 0.01005 -0.00005 -0.00007 -0.00134 -0.00141 0.00864 D23 0.00293 0.00012 -0.00104 -0.00142 -0.00246 0.00048 D24 -2.93519 0.00009 -0.00089 -0.00147 -0.00235 -2.93755 D25 2.94064 0.00003 -0.00190 -0.00013 -0.00202 2.93862 D26 0.00251 0.00000 -0.00175 -0.00017 -0.00192 0.00059 D27 0.55544 0.00010 -0.00008 -0.00029 -0.00036 0.55508 D28 -2.93950 -0.00003 -0.00106 0.00021 -0.00085 -2.94035 D29 -2.79501 0.00013 -0.00034 -0.00016 -0.00050 -2.79550 D30 -0.00676 0.00000 -0.00133 0.00034 -0.00099 -0.00774 D31 -0.53734 -0.00019 0.00530 0.00248 0.00777 -0.52957 D32 -2.71805 -0.00013 0.00626 0.00236 0.00862 -2.70943 D33 1.56402 -0.00012 0.00723 0.00247 0.00970 1.57372 D34 2.93942 -0.00004 0.00623 0.00211 0.00833 2.94775 D35 0.75870 0.00002 0.00719 0.00199 0.00918 0.76789 D36 -1.24241 0.00003 0.00816 0.00210 0.01026 -1.23215 D37 -0.53517 -0.00097 0.01027 0.00243 0.01273 -0.52244 D38 -1.92259 -0.00004 -0.00137 -0.00179 -0.00316 -1.92575 D39 2.14104 -0.00001 -0.00138 -0.00168 -0.00306 2.13799 D40 0.11570 0.00000 -0.00119 -0.00170 -0.00289 0.11281 D41 1.92336 0.00005 0.00017 0.00202 0.00220 1.92555 D42 -2.14037 0.00003 0.00065 0.00158 0.00224 -2.13814 D43 -0.11518 0.00004 0.00042 0.00183 0.00225 -0.11293 D44 -0.00038 0.00005 -0.00008 -0.00038 -0.00047 -0.00084 D45 2.68432 -0.00009 -0.00387 0.00010 -0.00377 2.68055 D46 -2.68381 0.00021 0.00248 -0.00028 0.00220 -2.68161 D47 0.00089 0.00007 -0.00130 0.00020 -0.00110 -0.00022 D48 -0.07401 -0.00004 0.00154 0.00097 0.00251 -0.07150 D49 -2.86588 0.00006 0.00307 0.00107 0.00413 -2.86175 D50 -1.09958 0.00030 -0.00793 -0.00121 -0.00912 -1.10870 D51 2.50587 0.00043 -0.00407 -0.00168 -0.00574 2.50013 D52 0.07260 -0.00007 0.00052 -0.00127 -0.00076 0.07185 D53 2.86631 -0.00012 -0.00269 -0.00111 -0.00380 2.86251 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.020203 0.001800 NO RMS Displacement 0.005466 0.001200 NO Predicted change in Energy=-2.787711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613460 -0.522495 -1.443389 2 6 0 -0.130588 -0.363420 -1.671449 3 6 0 0.526090 0.775605 -1.289462 4 6 0 -0.186075 2.015563 -1.325584 5 6 0 -1.490734 2.004526 -1.739858 6 6 0 -2.381055 0.813903 -1.481465 7 1 0 -2.055210 -1.240800 -2.159912 8 1 0 0.416851 -1.291339 -1.837523 9 1 0 1.603108 0.790674 -1.149514 10 1 0 0.366548 2.943815 -1.212792 11 1 0 -2.012056 2.935742 -1.961266 12 1 0 -3.204604 0.763548 -2.217982 13 6 0 1.138469 1.863294 -4.325211 14 6 0 -1.059101 1.409655 -3.813459 15 6 0 -0.371948 0.215315 -3.777819 16 1 0 1.767423 2.249361 -3.512540 17 1 0 -2.086301 1.674092 -3.964349 18 1 0 -0.656291 -0.811287 -3.889512 19 1 0 1.498406 2.040010 -5.346440 20 8 0 -0.187319 2.448515 -4.204262 21 8 0 0.974119 0.429831 -4.144323 22 1 0 -1.746326 -0.991784 -0.444195 23 1 0 -2.876045 0.978606 -0.499731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508717 0.000000 3 C 2.507276 1.369130 0.000000 4 C 2.914282 2.404633 1.430377 0.000000 5 C 2.547311 2.731638 2.404305 1.368898 0.000000 6 C 1.541626 2.546917 2.913730 2.507234 1.508980 7 H 1.106576 2.170844 3.389201 3.846254 3.320726 8 H 2.206496 1.090094 2.141160 3.400177 3.809351 9 H 3.486701 2.147103 1.086177 2.175437 3.375471 10 H 3.998613 3.375694 2.175423 1.086170 2.146988 11 H 3.519442 3.808988 3.399956 2.141268 1.089936 12 H 2.187611 3.319387 3.844525 3.387541 2.169327 13 C 4.644351 3.689337 3.282354 3.282585 3.690082 14 C 3.107692 2.931576 3.047197 2.705332 2.200000 15 C 2.745046 2.197722 2.704130 3.047769 2.933640 16 H 4.836831 3.717348 2.941927 2.941699 3.717248 17 H 3.376952 3.637809 3.845372 3.269639 2.326423 18 H 2.642554 2.323091 3.267493 3.845245 3.639521 19 H 5.611056 4.683552 4.359265 4.359514 4.684405 20 O 4.299208 3.784883 3.435642 2.911054 2.822995 21 O 3.859732 2.822185 2.910416 3.435969 3.786373 22 H 1.111879 2.124054 3.000336 3.500766 3.274438 23 H 2.176675 3.272842 3.498486 2.998875 2.123561 6 7 8 9 10 6 C 0.000000 7 H 2.188212 0.000000 8 H 3.519531 2.493506 0.000000 9 H 3.998035 4.304774 2.493059 0.000000 10 H 3.486836 4.926758 4.281279 2.483767 0.000000 11 H 2.206483 4.181486 4.876794 4.281316 2.493599 12 H 1.105996 2.311253 4.181178 4.925084 4.303149 13 C 4.644907 4.952121 4.081793 3.383999 3.383864 14 C 2.746029 3.278927 3.657612 3.816687 3.339100 15 C 3.109350 2.751593 2.580109 3.337645 3.816994 16 H 4.836907 5.350079 4.143221 2.781844 2.780927 17 H 2.644148 3.428346 4.425261 4.723924 3.898682 18 H 3.378571 2.265606 2.364898 3.895992 4.723539 19 H 5.611737 5.791879 4.957837 4.380181 4.380070 20 O 3.859800 4.612963 4.466876 3.909674 3.082366 21 O 4.300641 3.988199 2.931604 3.081349 3.909364 22 H 2.176997 1.760994 2.590450 3.859189 4.532540 23 H 1.111730 2.890629 4.217286 4.529939 3.858096 11 12 13 14 15 11 H 0.000000 12 H 2.491285 0.000000 13 C 4.082180 4.950974 0.000000 14 C 2.582186 2.750670 2.301520 0.000000 15 C 3.659309 3.279876 2.301485 1.378367 0.000000 16 H 4.142708 5.348324 1.097754 2.963932 2.963886 17 H 2.368462 2.264838 3.250409 1.071370 2.258722 18 H 4.426789 3.430455 3.250289 2.258456 1.071092 19 H 4.958336 5.790934 1.097129 3.047659 3.047673 20 O 2.932250 3.986029 1.454245 1.411369 2.281035 21 O 4.467950 4.613446 1.454148 2.281121 1.411468 22 H 4.218717 2.890343 5.615674 4.194178 3.802506 23 H 2.590934 1.762551 5.615451 3.803666 4.195113 16 17 18 19 20 16 H 0.000000 17 H 3.922531 0.000000 18 H 3.922252 2.868386 0.000000 19 H 1.865312 3.859300 3.859437 0.000000 20 O 2.083064 2.064805 3.308370 2.076805 0.000000 21 O 2.083067 3.308587 2.064834 2.076689 2.329725 22 H 5.680333 4.428765 3.618144 6.614535 5.329565 23 H 5.679227 3.620907 4.429632 6.614604 4.807642 21 22 23 21 O 0.000000 22 H 4.807573 0.000000 23 H 5.329912 2.271956 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.080034 0.771634 -0.572085 2 6 0 1.014721 1.365414 0.316036 3 6 0 0.587803 0.713817 1.441950 4 6 0 0.588259 -0.716559 1.441104 5 6 0 1.016100 -1.366224 0.314708 6 6 0 2.081202 -0.769992 -0.572471 7 1 0 2.001205 1.156865 -1.606441 8 1 0 0.858461 2.438190 0.201850 9 1 0 0.078284 1.239884 2.244087 10 1 0 0.078601 -1.243882 2.242319 11 1 0 0.860178 -2.438602 0.197859 12 1 0 2.001165 -1.154388 -1.606425 13 6 0 -2.412196 -0.001131 0.318251 14 6 0 -0.634359 -0.687770 -0.972027 15 6 0 -0.634825 0.690595 -0.969887 16 1 0 -2.265303 -0.002729 1.406132 17 1 0 -0.246402 -1.431726 -1.638250 18 1 0 -0.246898 1.436656 -1.633321 19 1 0 -3.451410 -0.001026 -0.033499 20 8 0 -1.744102 -1.164938 -0.242133 21 8 0 -1.745123 1.164784 -0.238707 22 1 0 3.062227 1.137623 -0.201107 23 1 0 3.063258 -1.134333 -0.199961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511902 1.0797307 0.9902784 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0712134713 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000261 -0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.848332244720E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9998 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 -0.000308649 -0.000365877 -0.000099274 2 6 0.002127337 -0.004811051 0.017389643 3 6 -0.000035783 0.000018265 0.000046763 4 6 0.000124457 -0.000058464 0.000028075 5 6 -0.003642501 0.004854340 0.016967493 6 6 -0.000058358 0.000048080 -0.000147116 7 1 0.000254742 0.000277425 0.000056887 8 1 -0.000037342 0.000048536 -0.000027679 9 1 0.000014711 -0.000030473 0.000003288 10 1 -0.000013082 0.000035954 0.000011868 11 1 0.000023016 -0.000007162 -0.000023215 12 1 0.000019119 0.000013393 0.000040012 13 6 -0.000066807 -0.000006520 0.000007487 14 6 0.003490611 -0.004721803 -0.017017624 15 6 -0.001901748 0.004763671 -0.017249168 16 1 0.000016278 0.000008652 -0.000029202 17 1 0.000005364 -0.000020146 0.000019571 18 1 -0.000050852 -0.000136863 -0.000116419 19 1 0.000014365 0.000012280 -0.000000125 20 8 0.000042513 -0.000027095 -0.000025166 21 8 -0.000040595 0.000014656 -0.000007999 22 1 0.000069617 0.000091691 0.000099526 23 1 -0.000046414 -0.000001489 0.000072373 ------------------------------------------------------------------- Cartesian Forces: Max 0.017389643 RMS 0.004345988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018188026 RMS 0.002316773 Search for a local minimum. Step number 25 out of a maximum of 129 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 15 16 17 18 19 20 21 22 23 24 25 DE= -6.41D-06 DEPred=-2.79D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 2.9276D+00 1.5711D-01 Trust test= 2.30D+00 RLast= 5.24D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 0 0 Eigenvalues --- 0.00104 0.00468 0.00835 0.01252 0.01681 Eigenvalues --- 0.02096 0.02183 0.02234 0.02270 0.02425 Eigenvalues --- 0.02694 0.03096 0.03754 0.04700 0.06104 Eigenvalues --- 0.06900 0.07141 0.07525 0.08106 0.08857 Eigenvalues --- 0.09684 0.10236 0.11234 0.11597 0.11735 Eigenvalues --- 0.12824 0.14157 0.14884 0.15036 0.15593 Eigenvalues --- 0.15904 0.16142 0.20409 0.21032 0.22643 Eigenvalues --- 0.24014 0.26158 0.29002 0.29167 0.31907 Eigenvalues --- 0.31960 0.32003 0.33485 0.33692 0.33725 Eigenvalues --- 0.33844 0.34637 0.34986 0.36210 0.36983 Eigenvalues --- 0.37711 0.39453 0.41271 0.43168 0.44343 Eigenvalues --- 0.45787 0.46604 0.49049 0.55358 0.65435 Eigenvalues --- 0.878771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.07397002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29098 -0.21714 -0.29862 0.19550 0.02927 Iteration 1 RMS(Cart)= 0.00126788 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85106 -0.00003 0.00045 0.00003 0.00048 2.85154 R2 2.91325 0.00000 -0.00017 0.00020 0.00003 2.91328 R3 2.09113 0.00016 -0.00037 -0.00043 -0.00080 2.09033 R4 2.10115 0.00004 -0.00022 0.00017 -0.00005 2.10109 R5 2.58728 -0.00011 0.00002 0.00000 0.00001 2.58729 R6 2.05998 -0.00006 -0.00025 -0.00003 -0.00027 2.05971 R7 4.15309 0.01705 0.00000 0.00000 0.00000 4.15309 R8 2.70302 -0.00001 -0.00013 0.00002 -0.00012 2.70290 R9 2.05258 0.00001 0.00001 0.00002 0.00003 2.05261 R10 2.58684 0.00021 0.00001 0.00030 0.00031 2.58715 R11 2.05256 0.00003 0.00004 0.00006 0.00010 2.05267 R12 2.85156 0.00003 0.00007 -0.00002 0.00005 2.85161 R13 2.05968 -0.00001 -0.00005 0.00003 -0.00002 2.05966 R14 4.15740 0.01819 0.00000 0.00000 0.00000 4.15740 R15 2.09003 -0.00004 0.00024 -0.00018 0.00006 2.09009 R16 2.10086 0.00008 0.00001 0.00015 0.00015 2.10102 R17 4.28138 0.00066 -0.00320 0.00115 -0.00205 4.27933 R18 2.07445 -0.00001 -0.00003 -0.00001 -0.00005 2.07441 R19 2.07327 0.00001 -0.00002 0.00004 0.00002 2.07330 R20 2.74812 -0.00003 0.00002 -0.00015 -0.00013 2.74799 R21 2.74794 0.00001 0.00004 -0.00007 -0.00003 2.74791 R22 2.60474 0.00016 0.00020 0.00003 0.00024 2.60497 R23 2.02460 -0.00001 0.00013 -0.00010 0.00004 2.02463 R24 2.66710 0.00000 0.00007 -0.00010 -0.00002 2.66708 R25 2.02407 0.00031 0.00074 -0.00012 0.00063 2.02470 R26 2.66729 -0.00003 -0.00012 -0.00003 -0.00015 2.66714 A1 1.97605 0.00017 0.00004 -0.00003 0.00004 1.97608 A2 1.94221 0.00056 -0.00155 0.00025 -0.00130 1.94091 A3 1.87318 -0.00051 0.00011 -0.00039 -0.00029 1.87288 A4 1.92618 -0.00044 0.00027 -0.00017 0.00009 1.92627 A5 1.90559 0.00023 0.00010 -0.00023 -0.00012 1.90547 A6 1.83404 -0.00002 0.00113 0.00059 0.00173 1.83576 A7 2.11409 0.00002 -0.00032 -0.00003 -0.00034 2.11375 A8 2.01182 -0.00003 0.00019 -0.00008 0.00010 2.01192 A9 2.10575 0.00003 0.00021 0.00003 0.00023 2.10599 A10 2.06614 -0.00011 -0.00009 -0.00010 -0.00019 2.06595 A11 2.12125 0.00001 0.00008 -0.00014 -0.00006 2.12119 A12 2.07706 0.00008 0.00002 0.00018 0.00020 2.07726 A13 2.06596 0.00009 0.00003 0.00002 0.00006 2.06602 A14 2.07705 -0.00002 -0.00002 0.00014 0.00012 2.07716 A15 2.12142 -0.00006 -0.00001 -0.00014 -0.00015 2.12127 A16 2.11398 -0.00005 -0.00003 0.00016 0.00014 2.11412 A17 2.10650 -0.00002 -0.00018 -0.00001 -0.00019 2.10631 A18 2.01164 0.00004 0.00012 -0.00002 0.00009 2.01173 A19 1.97626 -0.00017 -0.00019 -0.00005 -0.00022 1.97603 A20 1.92595 -0.00001 0.00028 -0.00001 0.00026 1.92621 A21 1.90531 0.00011 0.00018 -0.00011 0.00007 1.90538 A22 1.94038 0.00011 0.00000 0.00008 0.00007 1.94045 A23 1.87237 0.00000 0.00014 0.00006 0.00019 1.87255 A24 1.83721 -0.00003 -0.00042 0.00003 -0.00038 1.83683 A25 1.69589 0.00306 0.00225 -0.00020 0.00205 1.69794 A26 2.03138 -0.00002 -0.00005 -0.00016 -0.00021 2.03118 A27 1.89572 0.00000 -0.00007 0.00012 0.00004 1.89577 A28 1.89584 0.00001 0.00014 -0.00002 0.00012 1.89596 A29 1.88777 0.00000 0.00000 0.00004 0.00005 1.88781 A30 1.88772 0.00000 -0.00007 0.00008 0.00001 1.88774 A31 1.85804 0.00002 0.00005 -0.00005 0.00000 1.85804 A32 2.33989 -0.00001 0.00020 -0.00015 0.00005 2.33994 A33 1.91455 -0.00003 -0.00009 0.00005 -0.00004 1.91451 A34 1.95147 0.00002 -0.00042 0.00027 -0.00015 1.95132 A35 2.33985 0.00007 -0.00046 -0.00022 -0.00068 2.33917 A36 1.91455 -0.00003 0.00006 -0.00014 -0.00008 1.91447 A37 1.95170 -0.00003 -0.00005 -0.00003 -0.00009 1.95161 A38 1.84005 0.00113 -0.00051 0.00002 -0.00050 1.83955 A39 1.86496 0.00001 0.00005 -0.00001 0.00005 1.86501 A40 1.86492 0.00002 0.00004 0.00004 0.00008 1.86500 D1 0.52865 -0.00009 0.00084 0.00097 0.00181 0.53046 D2 -2.95027 -0.00001 0.00111 0.00073 0.00185 -2.94842 D3 2.71010 -0.00010 0.00001 0.00092 0.00092 2.71103 D4 -0.76881 -0.00002 0.00028 0.00069 0.00096 -0.76785 D5 -1.57542 -0.00013 0.00061 0.00154 0.00214 -1.57328 D6 1.22885 -0.00005 0.00088 0.00130 0.00218 1.23103 D7 0.00068 0.00023 -0.00052 -0.00109 -0.00160 -0.00093 D8 2.18832 0.00025 -0.00045 -0.00103 -0.00148 2.18684 D9 -2.08380 0.00027 -0.00069 -0.00106 -0.00175 -2.08555 D10 -2.18941 -0.00029 0.00129 -0.00127 0.00002 -2.18939 D11 -0.00177 -0.00027 0.00136 -0.00121 0.00015 -0.00162 D12 2.00930 -0.00025 0.00112 -0.00124 -0.00012 2.00917 D13 2.08624 -0.00014 -0.00028 -0.00176 -0.00204 2.08420 D14 -2.00930 -0.00013 -0.00021 -0.00170 -0.00191 -2.01121 D15 0.00176 -0.00011 -0.00045 -0.00172 -0.00218 -0.00042 D16 -0.55132 -0.00121 -0.00032 -0.00084 -0.00120 -0.55252 D17 1.65780 -0.00090 -0.00122 -0.00082 -0.00206 1.65574 D18 -2.57321 -0.00087 -0.00033 -0.00084 -0.00119 -2.57440 D19 -0.55553 -0.00003 -0.00050 -0.00038 -0.00088 -0.55642 D20 2.79491 0.00004 -0.00053 -0.00008 -0.00061 2.79429 D21 2.94139 -0.00011 -0.00077 -0.00011 -0.00089 2.94050 D22 0.00864 -0.00003 -0.00080 0.00019 -0.00062 0.00802 D23 0.00048 0.00010 -0.00008 0.00005 -0.00004 0.00044 D24 -2.93755 0.00006 -0.00008 -0.00007 -0.00015 -2.93769 D25 2.93862 0.00003 -0.00005 -0.00028 -0.00033 2.93829 D26 0.00059 -0.00002 -0.00005 -0.00039 -0.00044 0.00015 D27 0.55508 0.00003 0.00049 -0.00030 0.00020 0.55528 D28 -2.94035 -0.00005 0.00021 0.00013 0.00034 -2.94001 D29 -2.79550 0.00008 0.00049 -0.00014 0.00035 -2.79515 D30 -0.00774 0.00000 0.00021 0.00028 0.00049 -0.00726 D31 -0.52957 -0.00016 -0.00009 0.00089 0.00079 -0.52878 D32 -2.70943 -0.00010 -0.00031 0.00088 0.00056 -2.70887 D33 1.57372 -0.00013 0.00011 0.00076 0.00087 1.57459 D34 2.94775 -0.00006 0.00023 0.00049 0.00072 2.94847 D35 0.76789 -0.00001 0.00001 0.00048 0.00049 0.76837 D36 -1.23215 -0.00003 0.00043 0.00036 0.00080 -1.23135 D37 -0.52244 -0.00118 0.00174 0.00163 0.00337 -0.51907 D38 -1.92575 -0.00002 -0.00105 0.00075 -0.00030 -1.92606 D39 2.13799 0.00001 -0.00095 0.00084 -0.00010 2.13788 D40 0.11281 0.00000 -0.00089 0.00075 -0.00014 0.11267 D41 1.92555 0.00003 0.00087 -0.00092 -0.00005 1.92551 D42 -2.13814 0.00000 0.00086 -0.00108 -0.00022 -2.13836 D43 -0.11293 0.00002 0.00085 -0.00101 -0.00016 -0.11309 D44 -0.00084 0.00001 0.00018 0.00124 0.00142 0.00057 D45 2.68055 0.00001 -0.00107 0.00011 -0.00096 2.67959 D46 -2.68161 0.00003 0.00119 0.00068 0.00186 -2.67975 D47 -0.00022 0.00003 -0.00007 -0.00044 -0.00051 -0.00073 D48 -0.07150 -0.00002 0.00061 -0.00021 0.00040 -0.07110 D49 -2.86175 0.00000 0.00122 -0.00053 0.00069 -2.86106 D50 -1.10870 0.00021 -0.00187 -0.00159 -0.00345 -1.11215 D51 2.50013 0.00020 -0.00061 -0.00043 -0.00103 2.49910 D52 0.07185 -0.00003 -0.00050 0.00091 0.00041 0.07225 D53 2.86251 -0.00001 -0.00158 0.00000 -0.00157 2.86093 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004124 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-8.172482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613090 -0.522601 -1.442877 2 6 0 -0.130086 -0.363004 -1.671386 3 6 0 0.526126 0.775973 -1.288430 4 6 0 -0.186514 2.015594 -1.324294 5 6 0 -1.491098 2.004305 -1.739334 6 6 0 -2.381369 0.813394 -1.481936 7 1 0 -2.053345 -1.240962 -2.159610 8 1 0 0.417480 -1.290485 -1.838551 9 1 0 1.603120 0.791227 -1.148195 10 1 0 0.365560 2.944128 -1.210610 11 1 0 -2.012364 2.935534 -1.960769 12 1 0 -3.204187 0.762784 -2.219303 13 6 0 1.138732 1.862346 -4.326133 14 6 0 -1.058900 1.410551 -3.813138 15 6 0 -0.372596 0.215575 -3.777667 16 1 0 1.768634 2.247899 -3.513986 17 1 0 -2.085893 1.675855 -3.964049 18 1 0 -0.658314 -0.810839 -3.890779 19 1 0 1.498200 2.038843 -5.347577 20 8 0 -0.186406 2.448676 -4.204257 21 8 0 0.973264 0.429030 -4.145248 22 1 0 -1.745237 -0.990778 -0.443097 23 1 0 -2.877815 0.977882 -0.500809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508970 0.000000 3 C 2.507269 1.369137 0.000000 4 C 2.914038 2.404451 1.430316 0.000000 5 C 2.547160 2.731506 2.404435 1.369060 0.000000 6 C 1.541642 2.547171 2.914168 2.507494 1.509008 7 H 1.106153 2.169816 3.388311 3.845513 3.320318 8 H 2.206676 1.089951 2.141187 3.399915 3.808957 9 H 3.486687 2.147086 1.086192 2.175517 3.375676 10 H 3.998402 3.375663 2.175485 1.086226 2.147090 11 H 3.519422 3.808815 3.399953 2.141290 1.089926 12 H 2.187839 3.319294 3.844728 3.387761 2.169428 13 C 4.644746 3.689141 3.283768 3.284935 3.691570 14 C 3.108431 2.931773 3.047810 2.705823 2.200000 15 C 2.744991 2.197722 2.705189 3.048562 2.933497 16 H 4.837481 3.717139 2.943381 2.944710 3.719486 17 H 3.378323 3.638466 3.845955 3.269766 2.326159 18 H 2.643276 2.324927 3.270029 3.846839 3.639682 19 H 5.611400 4.683435 4.360785 4.361836 4.685778 20 O 4.299900 3.784726 3.436231 2.912344 2.824098 21 O 3.859746 2.822178 2.912337 3.438030 3.787214 22 H 1.111850 2.124031 2.999181 3.499199 3.273429 23 H 2.176803 3.273873 3.499705 2.999679 2.123787 6 7 8 9 10 6 C 0.000000 7 H 2.187972 0.000000 8 H 3.519522 2.492089 0.000000 9 H 3.998503 4.303776 2.493162 0.000000 10 H 3.487014 4.926123 4.281233 2.484036 0.000000 11 H 2.206564 4.181428 4.876301 4.281361 2.493459 12 H 1.106029 2.311493 4.180593 4.925269 4.303349 13 C 4.645522 4.951131 4.080271 3.385593 3.387408 14 C 2.745911 3.279268 3.657087 3.817307 3.339775 15 C 3.108527 2.750369 2.579265 3.339004 3.818332 16 H 4.838343 5.349207 4.141601 2.783209 2.785479 17 H 2.644246 3.429998 4.425358 4.724449 3.898662 18 H 3.377807 2.264523 2.366228 3.899034 4.725612 19 H 5.612127 5.790832 4.956374 4.382051 4.383710 20 O 3.860446 4.612968 4.465710 3.910122 3.084163 21 O 4.300527 3.986476 2.930269 3.083866 3.912432 22 H 2.176898 1.761800 2.591227 3.858004 4.530786 23 H 1.111811 2.890440 4.218295 4.531305 3.858681 11 12 13 14 15 11 H 0.000000 12 H 2.491610 0.000000 13 C 4.083636 4.950628 0.000000 14 C 2.581847 2.749939 2.301493 0.000000 15 C 3.658980 3.278085 2.301474 1.378492 0.000000 16 H 4.145030 5.348899 1.097730 2.964050 2.963905 17 H 2.367557 2.264601 3.250245 1.071389 2.258881 18 H 4.426477 3.428059 3.250359 2.258556 1.071427 19 H 4.959696 5.790239 1.097141 3.047625 3.047754 20 O 2.933324 3.986136 1.454175 1.411355 2.281093 21 O 4.468611 4.612131 1.454130 2.281090 1.411388 22 H 4.217892 2.891094 5.615653 4.194594 3.802471 23 H 2.590924 1.762386 5.616763 3.803574 4.194643 16 17 18 19 20 16 H 0.000000 17 H 3.922648 0.000000 18 H 3.922746 2.868274 0.000000 19 H 1.865180 3.858968 3.859210 0.000000 20 O 2.083018 2.064705 3.308384 2.076787 0.000000 21 O 2.083120 3.308451 2.064965 2.076692 2.329653 22 H 5.680376 4.429908 3.619432 6.614561 5.329739 23 H 5.681695 3.620544 4.429177 6.615611 4.808580 21 22 23 21 O 0.000000 22 H 4.807496 0.000000 23 H 5.330477 2.271935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.079764 0.772519 -0.572195 2 6 0 1.014112 1.365397 0.316552 3 6 0 0.588821 0.713198 1.442740 4 6 0 0.590155 -0.717117 1.441177 5 6 0 1.017120 -1.366106 0.313862 6 6 0 2.081025 -0.769121 -0.574295 7 1 0 1.999431 1.158837 -1.605577 8 1 0 0.856532 2.437829 0.202314 9 1 0 0.079697 1.238742 2.245491 10 1 0 0.081852 -1.245291 2.242766 11 1 0 0.861325 -2.438466 0.196772 12 1 0 1.999655 -1.152654 -1.608502 13 6 0 -2.412712 -0.000852 0.318435 14 6 0 -0.634833 -0.688309 -0.971301 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.266153 -0.001848 1.406336 17 1 0 -0.247387 -1.432626 -1.637450 18 1 0 -0.247920 1.435647 -1.634762 19 1 0 -3.451902 -0.000913 -0.033419 20 8 0 -1.744594 -1.164957 -0.241122 21 8 0 -1.745533 1.164695 -0.239119 22 1 0 3.061732 1.138015 -0.200222 23 1 0 3.063741 -1.133917 -0.203732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509070 1.0793646 0.9900715 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0498621933 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000187 -0.000093 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.848459243809E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9998 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 -0.000065697 -0.000200392 -0.000100529 2 6 0.001992974 -0.004764877 0.017329758 3 6 -0.000021246 0.000066519 -0.000016978 4 6 0.000021295 -0.000050580 -0.000003886 5 6 -0.003534356 0.004835540 0.016942742 6 6 -0.000048892 0.000086725 -0.000105100 7 1 0.000076441 0.000108314 0.000023160 8 1 -0.000010830 -0.000003417 -0.000009557 9 1 0.000004535 -0.000014790 0.000003308 10 1 -0.000022357 0.000005438 0.000001058 11 1 0.000012922 -0.000008347 -0.000007203 12 1 0.000049394 0.000001297 0.000038626 13 6 -0.000031946 -0.000005472 0.000004635 14 6 0.003502457 -0.004754204 -0.016957473 15 6 -0.002011899 0.004691411 -0.017255958 16 1 0.000014967 0.000003335 -0.000006734 17 1 0.000010542 -0.000028360 0.000027423 18 1 0.000008445 0.000007462 -0.000021659 19 1 0.000009739 0.000006397 -0.000003268 20 8 0.000001464 -0.000017106 0.000005070 21 8 0.000014163 -0.000002907 0.000012783 22 1 0.000034188 0.000043027 0.000056861 23 1 -0.000006302 -0.000005014 0.000042921 ------------------------------------------------------------------- Cartesian Forces: Max 0.017329758 RMS 0.004334388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018102227 RMS 0.002299465 Search for a local minimum. Step number 26 out of a maximum of 129 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.27D-06 DEPred=-8.17D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.9276D+00 3.0331D-02 Trust test= 1.55D+00 RLast= 1.01D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00107 0.00468 0.00794 0.01228 0.01595 Eigenvalues --- 0.02050 0.02182 0.02215 0.02274 0.02453 Eigenvalues --- 0.02664 0.03074 0.03771 0.04660 0.05336 Eigenvalues --- 0.06829 0.07145 0.07483 0.08131 0.09275 Eigenvalues --- 0.09647 0.10324 0.11242 0.11592 0.11768 Eigenvalues --- 0.12832 0.14023 0.14814 0.15049 0.15604 Eigenvalues --- 0.15842 0.16257 0.20396 0.21009 0.22620 Eigenvalues --- 0.24025 0.25983 0.29010 0.29159 0.31920 Eigenvalues --- 0.31957 0.32002 0.33518 0.33688 0.33723 Eigenvalues --- 0.33832 0.34114 0.34791 0.36028 0.36883 Eigenvalues --- 0.37532 0.38109 0.40988 0.43360 0.44301 Eigenvalues --- 0.45882 0.46925 0.49153 0.55362 0.65299 Eigenvalues --- 0.884171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.99900624D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23660 -0.18622 -0.18082 0.14432 -0.01387 Iteration 1 RMS(Cart)= 0.00037909 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85154 -0.00012 0.00015 -0.00005 0.00010 2.85164 R2 2.91328 0.00000 0.00004 0.00012 0.00017 2.91345 R3 2.09033 0.00035 -0.00030 -0.00012 -0.00041 2.08991 R4 2.10109 0.00003 0.00000 0.00006 0.00006 2.10116 R5 2.58729 -0.00007 0.00001 0.00002 0.00003 2.58733 R6 2.05971 0.00000 -0.00008 0.00003 -0.00005 2.05966 R7 4.15309 0.01688 0.00000 0.00000 0.00000 4.15309 R8 2.70290 -0.00003 -0.00008 -0.00005 -0.00013 2.70277 R9 2.05261 0.00000 0.00002 0.00000 0.00002 2.05263 R10 2.58715 0.00007 0.00004 -0.00005 -0.00001 2.58713 R11 2.05267 -0.00001 0.00001 -0.00001 0.00000 2.05267 R12 2.85161 0.00000 0.00000 -0.00007 -0.00008 2.85154 R13 2.05966 -0.00001 -0.00004 0.00000 -0.00004 2.05962 R14 4.15740 0.01810 0.00000 0.00000 0.00000 4.15740 R15 2.09009 -0.00006 -0.00007 -0.00010 -0.00017 2.08992 R16 2.10102 0.00004 0.00012 0.00003 0.00015 2.10117 R17 4.27933 0.00069 -0.00206 0.00075 -0.00130 4.27803 R18 2.07441 0.00000 -0.00001 0.00002 0.00001 2.07442 R19 2.07330 0.00001 0.00001 0.00002 0.00003 2.07332 R20 2.74799 0.00001 -0.00004 0.00002 -0.00002 2.74797 R21 2.74791 0.00001 -0.00002 0.00004 0.00001 2.74792 R22 2.60497 0.00008 0.00004 0.00007 0.00011 2.60508 R23 2.02463 -0.00002 -0.00001 -0.00004 -0.00005 2.02458 R24 2.66708 -0.00001 0.00000 -0.00006 -0.00006 2.66702 R25 2.02470 0.00017 0.00014 -0.00006 0.00009 2.02479 R26 2.66714 0.00000 -0.00005 0.00005 0.00000 2.66714 A1 1.97608 0.00013 -0.00001 -0.00003 -0.00003 1.97605 A2 1.94091 0.00058 -0.00049 0.00013 -0.00036 1.94055 A3 1.87288 -0.00049 -0.00009 -0.00017 -0.00026 1.87262 A4 1.92627 -0.00041 0.00010 -0.00010 0.00000 1.92627 A5 1.90547 0.00023 -0.00012 -0.00012 -0.00024 1.90523 A6 1.83576 -0.00007 0.00065 0.00030 0.00096 1.83672 A7 2.11375 0.00003 0.00001 0.00003 0.00005 2.11380 A8 2.01192 -0.00004 -0.00001 -0.00004 -0.00005 2.01187 A9 2.10599 0.00004 0.00008 0.00003 0.00011 2.10610 A10 2.06595 -0.00010 0.00001 0.00000 0.00001 2.06596 A11 2.12119 0.00003 -0.00006 -0.00004 -0.00010 2.12109 A12 2.07726 0.00006 0.00006 0.00006 0.00013 2.07738 A13 2.06602 0.00010 0.00003 0.00002 0.00005 2.06607 A14 2.07716 -0.00003 0.00007 0.00008 0.00015 2.07731 A15 2.12127 -0.00006 -0.00009 -0.00009 -0.00018 2.12109 A16 2.11412 -0.00005 -0.00008 0.00006 -0.00002 2.11410 A17 2.10631 -0.00001 -0.00002 -0.00005 -0.00007 2.10624 A18 2.01173 0.00004 0.00013 -0.00002 0.00011 2.01184 A19 1.97603 -0.00012 -0.00003 -0.00001 -0.00003 1.97601 A20 1.92621 -0.00003 0.00014 -0.00006 0.00008 1.92629 A21 1.90538 0.00009 -0.00011 -0.00006 -0.00017 1.90522 A22 1.94045 0.00010 0.00010 0.00000 0.00010 1.94055 A23 1.87255 -0.00002 -0.00007 0.00007 0.00000 1.87255 A24 1.83683 -0.00001 -0.00005 0.00006 0.00001 1.83684 A25 1.69794 0.00293 0.00106 -0.00017 0.00089 1.69883 A26 2.03118 -0.00001 -0.00007 -0.00011 -0.00018 2.03100 A27 1.89577 0.00000 0.00004 0.00003 0.00007 1.89583 A28 1.89596 0.00000 0.00000 0.00002 0.00003 1.89599 A29 1.88781 0.00001 0.00004 -0.00002 0.00001 1.88783 A30 1.88774 0.00000 0.00000 0.00002 0.00003 1.88776 A31 1.85804 0.00002 -0.00001 0.00007 0.00006 1.85811 A32 2.33994 -0.00002 -0.00002 -0.00011 -0.00013 2.33981 A33 1.91451 -0.00001 -0.00003 0.00005 0.00001 1.91452 A34 1.95132 0.00003 0.00003 0.00017 0.00019 1.95151 A35 2.33917 0.00004 -0.00014 0.00008 -0.00006 2.33912 A36 1.91447 0.00000 0.00000 -0.00001 -0.00001 1.91446 A37 1.95161 -0.00001 -0.00007 0.00003 -0.00004 1.95158 A38 1.83955 0.00111 -0.00034 -0.00019 -0.00053 1.83903 A39 1.86501 0.00001 0.00001 0.00000 0.00002 1.86503 A40 1.86500 -0.00001 0.00000 0.00000 0.00001 1.86501 D1 0.53046 -0.00013 -0.00044 0.00006 -0.00038 0.53007 D2 -2.94842 -0.00004 -0.00016 0.00013 -0.00003 -2.94845 D3 2.71103 -0.00012 -0.00070 0.00001 -0.00069 2.71033 D4 -0.76785 -0.00002 -0.00042 0.00008 -0.00034 -0.76819 D5 -1.57328 -0.00017 -0.00023 0.00034 0.00011 -1.57317 D6 1.23103 -0.00007 0.00006 0.00041 0.00047 1.23150 D7 -0.00093 0.00024 0.00061 -0.00021 0.00040 -0.00053 D8 2.18684 0.00026 0.00083 -0.00026 0.00057 2.18741 D9 -2.08555 0.00028 0.00079 -0.00025 0.00054 -2.08501 D10 -2.18939 -0.00031 0.00119 -0.00028 0.00091 -2.18848 D11 -0.00162 -0.00029 0.00141 -0.00033 0.00108 -0.00054 D12 2.00917 -0.00027 0.00136 -0.00032 0.00104 2.01022 D13 2.08420 -0.00013 0.00041 -0.00052 -0.00011 2.08409 D14 -2.01121 -0.00012 0.00063 -0.00057 0.00006 -2.01115 D15 -0.00042 -0.00009 0.00059 -0.00056 0.00003 -0.00040 D16 -0.55252 -0.00121 0.00025 0.00008 0.00033 -0.55219 D17 1.65574 -0.00091 -0.00005 0.00006 0.00001 1.65576 D18 -2.57440 -0.00088 0.00023 0.00004 0.00027 -2.57413 D19 -0.55642 -0.00001 0.00006 0.00012 0.00017 -0.55625 D20 2.79429 0.00005 -0.00004 0.00000 -0.00004 2.79426 D21 2.94050 -0.00010 -0.00022 0.00005 -0.00017 2.94033 D22 0.00802 -0.00004 -0.00032 -0.00006 -0.00038 0.00764 D23 0.00044 0.00009 0.00011 -0.00014 -0.00003 0.00041 D24 -2.93769 0.00004 0.00004 -0.00014 -0.00010 -2.93779 D25 2.93829 0.00003 0.00018 -0.00003 0.00015 2.93844 D26 0.00015 -0.00002 0.00012 -0.00004 0.00008 0.00023 D27 0.55528 0.00001 0.00014 -0.00002 0.00012 0.55540 D28 -2.94001 -0.00007 0.00027 -0.00006 0.00021 -2.93980 D29 -2.79515 0.00006 0.00022 0.00000 0.00023 -2.79493 D30 -0.00726 -0.00002 0.00035 -0.00003 0.00032 -0.00694 D31 -0.52878 -0.00015 -0.00050 0.00021 -0.00029 -0.52907 D32 -2.70887 -0.00009 -0.00074 0.00029 -0.00045 -2.70932 D33 1.57459 -0.00012 -0.00070 0.00018 -0.00052 1.57407 D34 2.94847 -0.00007 -0.00059 0.00025 -0.00035 2.94812 D35 0.76837 -0.00001 -0.00084 0.00033 -0.00051 0.76787 D36 -1.23135 -0.00004 -0.00079 0.00022 -0.00057 -1.23192 D37 -0.51907 -0.00127 -0.00001 -0.00025 -0.00027 -0.51934 D38 -1.92606 0.00000 0.00016 -0.00084 -0.00068 -1.92674 D39 2.13788 0.00001 0.00019 -0.00071 -0.00051 2.13737 D40 0.11267 0.00000 0.00018 -0.00076 -0.00058 0.11209 D41 1.92551 0.00002 -0.00019 0.00102 0.00083 1.92634 D42 -2.13836 0.00000 -0.00028 0.00092 0.00065 -2.13771 D43 -0.11309 0.00002 -0.00024 0.00095 0.00071 -0.11238 D44 0.00057 -0.00002 0.00043 0.00038 0.00081 0.00138 D45 2.67959 0.00004 -0.00018 0.00068 0.00050 2.68009 D46 -2.67975 -0.00004 0.00050 0.00002 0.00052 -2.67922 D47 -0.00073 0.00003 -0.00010 0.00032 0.00021 -0.00051 D48 -0.07110 -0.00002 -0.00005 0.00029 0.00024 -0.07086 D49 -2.86106 -0.00001 0.00002 0.00009 0.00010 -2.86095 D50 -1.11215 0.00018 -0.00034 0.00012 -0.00022 -1.11237 D51 2.49910 0.00011 0.00026 -0.00017 0.00009 2.49919 D52 0.07225 -0.00003 0.00021 -0.00079 -0.00058 0.07167 D53 2.86093 0.00003 -0.00027 -0.00055 -0.00083 2.86011 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.607847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5416 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1062 -DE/DX = 0.0004 ! ! R4 R(1,22) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.09 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1977 -DE/DX = 0.0169 ! ! R8 R(3,4) 1.4303 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3691 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.0862 -DE/DX = 0.0 ! ! R12 R(5,6) 1.509 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0899 -DE/DX = 0.0 ! ! R14 R(5,14) 2.2 -DE/DX = 0.0181 ! ! R15 R(6,12) 1.106 -DE/DX = -0.0001 ! ! R16 R(6,23) 1.1118 -DE/DX = 0.0 ! ! R17 R(7,18) 2.2645 -DE/DX = 0.0007 ! ! R18 R(13,16) 1.0977 -DE/DX = 0.0 ! ! R19 R(13,19) 1.0971 -DE/DX = 0.0 ! ! R20 R(13,20) 1.4542 -DE/DX = 0.0 ! ! R21 R(13,21) 1.4541 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3785 -DE/DX = 0.0001 ! ! R23 R(14,17) 1.0714 -DE/DX = 0.0 ! ! R24 R(14,20) 1.4114 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0714 -DE/DX = 0.0002 ! ! R26 R(15,21) 1.4114 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2212 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 111.2059 -DE/DX = 0.0006 ! ! A3 A(2,1,22) 107.3083 -DE/DX = -0.0005 ! ! A4 A(6,1,7) 110.3669 -DE/DX = -0.0004 ! ! A5 A(6,1,22) 109.1754 -DE/DX = 0.0002 ! ! A6 A(7,1,22) 105.1815 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 121.1091 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2746 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.6642 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3703 -DE/DX = -0.0001 ! ! A11 A(2,3,9) 121.5354 -DE/DX = 0.0 ! ! A12 A(4,3,9) 119.0181 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 118.3743 -DE/DX = 0.0001 ! ! A14 A(3,4,10) 119.0127 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.5398 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 121.1301 -DE/DX = -0.0001 ! ! A17 A(4,5,11) 120.6825 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.2638 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.2183 -DE/DX = -0.0001 ! ! A20 A(1,6,12) 110.3638 -DE/DX = 0.0 ! ! A21 A(1,6,23) 109.1703 -DE/DX = 0.0001 ! ! A22 A(5,6,12) 111.1798 -DE/DX = 0.0001 ! ! A23 A(5,6,23) 107.2895 -DE/DX = 0.0 ! ! A24 A(12,6,23) 105.2424 -DE/DX = 0.0 ! ! A25 A(1,7,18) 97.285 -DE/DX = 0.0029 ! ! A26 A(16,13,19) 116.3778 -DE/DX = 0.0 ! ! A27 A(16,13,20) 108.6194 -DE/DX = 0.0 ! ! A28 A(16,13,21) 108.6306 -DE/DX = 0.0 ! ! A29 A(19,13,20) 108.1637 -DE/DX = 0.0 ! ! A30 A(19,13,21) 108.1594 -DE/DX = 0.0 ! ! A31 A(20,13,21) 106.458 -DE/DX = 0.0 ! ! A32 A(15,14,17) 134.0686 -DE/DX = 0.0 ! ! A33 A(15,14,20) 109.6931 -DE/DX = 0.0 ! ! A34 A(17,14,20) 111.8022 -DE/DX = 0.0 ! ! A35 A(14,15,18) 134.0248 -DE/DX = 0.0 ! ! A36 A(14,15,21) 109.6909 -DE/DX = 0.0 ! ! A37 A(18,15,21) 111.8192 -DE/DX = 0.0 ! ! A38 A(7,18,15) 105.3986 -DE/DX = 0.0011 ! ! A39 A(13,20,14) 106.8573 -DE/DX = 0.0 ! ! A40 A(13,21,15) 106.8567 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.3929 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) -168.9322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 155.3303 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -43.9948 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -90.1422 -DE/DX = -0.0002 ! ! D6 D(22,1,2,8) 70.5327 -DE/DX = -0.0001 ! ! D7 D(2,1,6,5) -0.0533 -DE/DX = 0.0002 ! ! D8 D(2,1,6,12) 125.2968 -DE/DX = 0.0003 ! ! D9 D(2,1,6,23) -119.4934 -DE/DX = 0.0003 ! ! D10 D(7,1,6,5) -125.4427 -DE/DX = -0.0003 ! ! D11 D(7,1,6,12) -0.0927 -DE/DX = -0.0003 ! ! D12 D(7,1,6,23) 115.1171 -DE/DX = -0.0003 ! ! D13 D(22,1,6,5) 119.416 -DE/DX = -0.0001 ! ! D14 D(22,1,6,12) -115.2339 -DE/DX = -0.0001 ! ! D15 D(22,1,6,23) -0.0241 -DE/DX = -0.0001 ! ! D16 D(2,1,7,18) -31.6569 -DE/DX = -0.0012 ! ! D17 D(6,1,7,18) 94.8672 -DE/DX = -0.0009 ! ! D18 D(22,1,7,18) -147.5023 -DE/DX = -0.0009 ! ! D19 D(1,2,3,4) -31.8805 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 160.1013 -DE/DX = 0.0001 ! ! D21 D(8,2,3,4) 168.478 -DE/DX = -0.0001 ! ! D22 D(8,2,3,9) 0.4598 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.0254 -DE/DX = 0.0001 ! ! D24 D(2,3,4,10) -168.3175 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 168.3515 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 0.0086 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 31.8152 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -168.4503 -DE/DX = -0.0001 ! ! D29 D(10,4,5,6) -160.1505 -DE/DX = 0.0001 ! ! D30 D(10,4,5,11) -0.4159 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.2967 -DE/DX = -0.0002 ! ! D32 D(4,5,6,12) -155.2069 -DE/DX = -0.0001 ! ! D33 D(4,5,6,23) 90.2174 -DE/DX = -0.0001 ! ! D34 D(11,5,6,1) 168.9348 -DE/DX = -0.0001 ! ! D35 D(11,5,6,12) 44.0246 -DE/DX = 0.0 ! ! D36 D(11,5,6,23) -70.5511 -DE/DX = 0.0 ! ! D37 D(1,7,18,15) -29.7407 -DE/DX = -0.0013 ! ! D38 D(16,13,20,14) -110.355 -DE/DX = 0.0 ! ! D39 D(19,13,20,14) 122.4918 -DE/DX = 0.0 ! ! D40 D(21,13,20,14) 6.4555 -DE/DX = 0.0 ! ! D41 D(16,13,21,15) 110.3234 -DE/DX = 0.0 ! ! D42 D(19,13,21,15) -122.5188 -DE/DX = 0.0 ! ! D43 D(20,13,21,15) -6.4797 -DE/DX = 0.0 ! ! D44 D(17,14,15,18) 0.0327 -DE/DX = 0.0 ! ! D45 D(17,14,15,21) 153.5294 -DE/DX = 0.0 ! ! D46 D(20,14,15,18) -153.5382 -DE/DX = 0.0 ! ! D47 D(20,14,15,21) -0.0416 -DE/DX = 0.0 ! ! D48 D(15,14,20,13) -4.074 -DE/DX = 0.0 ! ! D49 D(17,14,20,13) -163.9266 -DE/DX = 0.0 ! ! D50 D(14,15,18,7) -63.7214 -DE/DX = 0.0002 ! ! D51 D(21,15,18,7) 143.1878 -DE/DX = 0.0001 ! ! D52 D(14,15,21,13) 4.1398 -DE/DX = 0.0 ! ! D53 D(18,15,21,13) 163.9194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613090 -0.522601 -1.442877 2 6 0 -0.130086 -0.363004 -1.671386 3 6 0 0.526126 0.775973 -1.288430 4 6 0 -0.186514 2.015594 -1.324294 5 6 0 -1.491098 2.004305 -1.739334 6 6 0 -2.381369 0.813394 -1.481936 7 1 0 -2.053345 -1.240962 -2.159610 8 1 0 0.417480 -1.290485 -1.838551 9 1 0 1.603120 0.791227 -1.148195 10 1 0 0.365560 2.944128 -1.210610 11 1 0 -2.012364 2.935534 -1.960769 12 1 0 -3.204187 0.762784 -2.219303 13 6 0 1.138732 1.862346 -4.326133 14 6 0 -1.058900 1.410551 -3.813138 15 6 0 -0.372596 0.215575 -3.777667 16 1 0 1.768634 2.247899 -3.513986 17 1 0 -2.085893 1.675855 -3.964049 18 1 0 -0.658314 -0.810839 -3.890779 19 1 0 1.498200 2.038843 -5.347577 20 8 0 -0.186406 2.448676 -4.204257 21 8 0 0.973264 0.429030 -4.145248 22 1 0 -1.745237 -0.990778 -0.443097 23 1 0 -2.877815 0.977882 -0.500809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508970 0.000000 3 C 2.507269 1.369137 0.000000 4 C 2.914038 2.404451 1.430316 0.000000 5 C 2.547160 2.731506 2.404435 1.369060 0.000000 6 C 1.541642 2.547171 2.914168 2.507494 1.509008 7 H 1.106153 2.169816 3.388311 3.845513 3.320318 8 H 2.206676 1.089951 2.141187 3.399915 3.808957 9 H 3.486687 2.147086 1.086192 2.175517 3.375676 10 H 3.998402 3.375663 2.175485 1.086226 2.147090 11 H 3.519422 3.808815 3.399953 2.141290 1.089926 12 H 2.187839 3.319294 3.844728 3.387761 2.169428 13 C 4.644746 3.689141 3.283768 3.284935 3.691570 14 C 3.108431 2.931773 3.047810 2.705823 2.200000 15 C 2.744991 2.197722 2.705189 3.048562 2.933497 16 H 4.837481 3.717139 2.943381 2.944710 3.719486 17 H 3.378323 3.638466 3.845955 3.269766 2.326159 18 H 2.643276 2.324927 3.270029 3.846839 3.639682 19 H 5.611400 4.683435 4.360785 4.361836 4.685778 20 O 4.299900 3.784726 3.436231 2.912344 2.824098 21 O 3.859746 2.822178 2.912337 3.438030 3.787214 22 H 1.111850 2.124031 2.999181 3.499199 3.273429 23 H 2.176803 3.273873 3.499705 2.999679 2.123787 6 7 8 9 10 6 C 0.000000 7 H 2.187972 0.000000 8 H 3.519522 2.492089 0.000000 9 H 3.998503 4.303776 2.493162 0.000000 10 H 3.487014 4.926123 4.281233 2.484036 0.000000 11 H 2.206564 4.181428 4.876301 4.281361 2.493459 12 H 1.106029 2.311493 4.180593 4.925269 4.303349 13 C 4.645522 4.951131 4.080271 3.385593 3.387408 14 C 2.745911 3.279268 3.657087 3.817307 3.339775 15 C 3.108527 2.750369 2.579265 3.339004 3.818332 16 H 4.838343 5.349207 4.141601 2.783209 2.785479 17 H 2.644246 3.429998 4.425358 4.724449 3.898662 18 H 3.377807 2.264523 2.366228 3.899034 4.725612 19 H 5.612127 5.790832 4.956374 4.382051 4.383710 20 O 3.860446 4.612968 4.465710 3.910122 3.084163 21 O 4.300527 3.986476 2.930269 3.083866 3.912432 22 H 2.176898 1.761800 2.591227 3.858004 4.530786 23 H 1.111811 2.890440 4.218295 4.531305 3.858681 11 12 13 14 15 11 H 0.000000 12 H 2.491610 0.000000 13 C 4.083636 4.950628 0.000000 14 C 2.581847 2.749939 2.301493 0.000000 15 C 3.658980 3.278085 2.301474 1.378492 0.000000 16 H 4.145030 5.348899 1.097730 2.964050 2.963905 17 H 2.367557 2.264601 3.250245 1.071389 2.258881 18 H 4.426477 3.428059 3.250359 2.258556 1.071427 19 H 4.959696 5.790239 1.097141 3.047625 3.047754 20 O 2.933324 3.986136 1.454175 1.411355 2.281093 21 O 4.468611 4.612131 1.454130 2.281090 1.411388 22 H 4.217892 2.891094 5.615653 4.194594 3.802471 23 H 2.590924 1.762386 5.616763 3.803574 4.194643 16 17 18 19 20 16 H 0.000000 17 H 3.922648 0.000000 18 H 3.922746 2.868274 0.000000 19 H 1.865180 3.858968 3.859210 0.000000 20 O 2.083018 2.064705 3.308384 2.076787 0.000000 21 O 2.083120 3.308451 2.064965 2.076692 2.329653 22 H 5.680376 4.429908 3.619432 6.614561 5.329739 23 H 5.681695 3.620544 4.429177 6.615611 4.808580 21 22 23 21 O 0.000000 22 H 4.807496 0.000000 23 H 5.330477 2.271935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.079764 0.772519 -0.572195 2 6 0 1.014112 1.365397 0.316552 3 6 0 0.588821 0.713198 1.442740 4 6 0 0.590155 -0.717117 1.441177 5 6 0 1.017120 -1.366106 0.313862 6 6 0 2.081025 -0.769121 -0.574295 7 1 0 1.999431 1.158837 -1.605577 8 1 0 0.856532 2.437829 0.202314 9 1 0 0.079697 1.238742 2.245491 10 1 0 0.081852 -1.245291 2.242766 11 1 0 0.861325 -2.438466 0.196772 12 1 0 1.999655 -1.152654 -1.608502 13 6 0 -2.412712 -0.000852 0.318435 14 6 0 -0.634833 -0.688309 -0.971301 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.266153 -0.001848 1.406336 17 1 0 -0.247387 -1.432626 -1.637450 18 1 0 -0.247920 1.435647 -1.634762 19 1 0 -3.451902 -0.000913 -0.033419 20 8 0 -1.744594 -1.164957 -0.241122 21 8 0 -1.745533 1.164695 -0.239119 22 1 0 3.061732 1.138015 -0.200222 23 1 0 3.063741 -1.133917 -0.203732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509070 1.0793646 0.9900715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16758 -1.08728 -1.05796 -0.96538 -0.95409 Alpha occ. eigenvalues -- -0.94905 -0.87038 -0.80276 -0.79105 -0.76397 Alpha occ. eigenvalues -- -0.65924 -0.63373 -0.62283 -0.60046 -0.58295 Alpha occ. eigenvalues -- -0.56826 -0.55513 -0.53054 -0.50631 -0.49872 Alpha occ. eigenvalues -- -0.49250 -0.48474 -0.46343 -0.46265 -0.44424 Alpha occ. eigenvalues -- -0.43077 -0.42325 -0.39010 -0.31160 -0.30035 Alpha virt. eigenvalues -- 0.01773 0.02404 0.06103 0.08301 0.08729 Alpha virt. eigenvalues -- 0.11205 0.14368 0.14853 0.16305 0.17146 Alpha virt. eigenvalues -- 0.17252 0.18323 0.18441 0.18880 0.19176 Alpha virt. eigenvalues -- 0.20436 0.20843 0.20892 0.21231 0.21755 Alpha virt. eigenvalues -- 0.22039 0.22664 0.23048 0.23509 0.24074 Alpha virt. eigenvalues -- 0.24166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.262818 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171832 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.104582 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.262656 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 0.870977 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866777 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856767 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 3.787250 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.001960 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.001807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873664 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.819104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872627 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421514 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.421611 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857363 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857361 Mulliken charges: 1 1 C -0.262818 2 C -0.104226 3 C -0.171832 4 C -0.171456 5 C -0.104582 6 C -0.262656 7 H 0.129023 8 H 0.133223 9 H 0.143233 10 H 0.143224 11 H 0.133222 12 H 0.129029 13 C 0.212750 14 C -0.001960 15 C -0.001807 16 H 0.126336 17 H 0.180896 18 H 0.180878 19 H 0.127373 20 O -0.421514 21 O -0.421611 22 H 0.142637 23 H 0.142639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 2 C 0.028997 3 C -0.028599 4 C -0.028233 5 C 0.028640 6 C 0.009012 13 C 0.466458 14 C 0.178936 15 C 0.179071 20 O -0.421514 21 O -0.421611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1342 Y= 0.0019 Z= -0.8293 Tot= 1.4051 N-N= 3.820498621933D+02 E-N=-6.878360694897D+02 KE=-3.753798342827D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-1.6130904025,-0.5226011774,-1.442876 7453|C,-0.1300855915,-0.3630040438,-1.671386382|C,0.5261263348,0.77597 26449,-1.2884304708|C,-0.1865139515,2.0155937938,-1.3242940063|C,-1.49 10982416,2.004305086,-1.7393342295|C,-2.3813690058,0.8133936498,-1.481 9355364|H,-2.0533449629,-1.2409623743,-2.1596102146|H,0.4174799535,-1. 2904846997,-1.8385511584|H,1.6031196323,0.7912270876,-1.1481948686|H,0 .3655598297,2.9441283083,-1.2106098657|H,-2.0123644862,2.935533849,-1. 9607694713|H,-3.2041867339,0.7627841904,-2.2193030099|C,1.1387321301,1 .8623464602,-4.3261327841|C,-1.0589000935,1.4105514545,-3.8131379649|C ,-0.3725958395,0.2155751554,-3.7776670144|H,1.7686339115,2.2478993365, -3.5139856016|H,-2.0858931035,1.6758550039,-3.9640493371|H,-0.65831433 42,-0.8108392511,-3.8907793696|H,1.4982003493,2.038842803,-5.347577447 4|O,-0.1864055066,2.448676348,-4.2042566545|O,0.9732638256,0.429030472 9,-4.1452479977|H,-1.7452367079,-0.9907779695,-0.4430971793|H,-2.87781 52757,0.9778824717,-0.5008094507||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0084846|RMSD=2.405e-009|RMSF=4.334e-003|Dipole=-0.4671561,-0.2647 173,0.1314562|PG=C01 [X(C9H12O2)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:33:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6130904025,-0.5226011774,-1.4428767453 C,0,-0.1300855915,-0.3630040438,-1.671386382 C,0,0.5261263348,0.7759726449,-1.2884304708 C,0,-0.1865139515,2.0155937938,-1.3242940063 C,0,-1.4910982416,2.004305086,-1.7393342295 C,0,-2.3813690058,0.8133936498,-1.4819355364 H,0,-2.0533449629,-1.2409623743,-2.1596102146 H,0,0.4174799535,-1.2904846997,-1.8385511584 H,0,1.6031196323,0.7912270876,-1.1481948686 H,0,0.3655598297,2.9441283083,-1.2106098657 H,0,-2.0123644862,2.935533849,-1.9607694713 H,0,-3.2041867339,0.7627841904,-2.2193030099 C,0,1.1387321301,1.8623464602,-4.3261327841 C,0,-1.0589000935,1.4105514545,-3.8131379649 C,0,-0.3725958395,0.2155751554,-3.7776670144 H,0,1.7686339115,2.2478993365,-3.5139856016 H,0,-2.0858931035,1.6758550039,-3.9640493371 H,0,-0.6583143342,-0.8108392511,-3.8907793696 H,0,1.4982003493,2.038842803,-5.3475774474 O,0,-0.1864055066,2.448676348,-4.2042566545 O,0,0.9732638256,0.4290304729,-4.1452479977 H,0,-1.7452367079,-0.9907779695,-0.4430971793 H,0,-2.8778152757,0.9778824717,-0.5008094507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5416 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1062 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3691 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1977 frozen, calculate D2E/DX2 analyt! ! R8 R(3,4) 1.4303 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0862 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3691 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.509 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R15 R(6,12) 1.106 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1118 calculate D2E/DX2 analytically ! ! R17 R(7,18) 2.2645 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.0971 calculate D2E/DX2 analytically ! ! R20 R(13,20) 1.4542 calculate D2E/DX2 analytically ! ! R21 R(13,21) 1.4541 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3785 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0714 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0714 calculate D2E/DX2 analytically ! ! R26 R(15,21) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2212 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.2059 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.3083 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.3669 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.1754 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.1815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1091 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.2746 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.6642 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.3703 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 121.5354 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 119.0181 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.3743 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.0127 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 121.5398 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.1301 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.6825 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.2638 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 113.2183 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 110.3638 calculate D2E/DX2 analytically ! ! A21 A(1,6,23) 109.1703 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 111.1798 calculate D2E/DX2 analytically ! ! A23 A(5,6,23) 107.2895 calculate D2E/DX2 analytically ! ! A24 A(12,6,23) 105.2424 calculate D2E/DX2 analytically ! ! A25 A(1,7,18) 97.285 calculate D2E/DX2 analytically ! ! A26 A(16,13,19) 116.3778 calculate D2E/DX2 analytically ! ! A27 A(16,13,20) 108.6194 calculate D2E/DX2 analytically ! ! A28 A(16,13,21) 108.6306 calculate D2E/DX2 analytically ! ! A29 A(19,13,20) 108.1637 calculate D2E/DX2 analytically ! ! A30 A(19,13,21) 108.1594 calculate D2E/DX2 analytically ! ! A31 A(20,13,21) 106.458 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 134.0686 calculate D2E/DX2 analytically ! ! A33 A(15,14,20) 109.6931 calculate D2E/DX2 analytically ! ! A34 A(17,14,20) 111.8022 calculate D2E/DX2 analytically ! ! A35 A(14,15,18) 134.0248 calculate D2E/DX2 analytically ! ! A36 A(14,15,21) 109.6909 calculate D2E/DX2 analytically ! ! A37 A(18,15,21) 111.8192 calculate D2E/DX2 analytically ! ! A38 A(7,18,15) 105.3986 calculate D2E/DX2 analytically ! ! A39 A(13,20,14) 106.8573 calculate D2E/DX2 analytically ! ! A40 A(13,21,15) 106.8567 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.3929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.9322 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 155.3303 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -43.9948 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -90.1422 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,8) 70.5327 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0533 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 125.2968 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,23) -119.4934 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -125.4427 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -0.0927 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,23) 115.1171 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) 119.416 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,12) -115.2339 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,23) -0.0241 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,18) -31.6569 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,18) 94.8672 calculate D2E/DX2 analytically ! ! D18 D(22,1,7,18) -147.5023 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -31.8805 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 160.1013 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 168.478 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 0.4598 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.0254 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) -168.3175 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 168.3515 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0086 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 31.8152 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -168.4503 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -160.1505 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.4159 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.2967 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -155.2069 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,23) 90.2174 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) 168.9348 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,12) 44.0246 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,23) -70.5511 calculate D2E/DX2 analytically ! ! D37 D(1,7,18,15) -29.7407 calculate D2E/DX2 analytically ! ! D38 D(16,13,20,14) -110.355 calculate D2E/DX2 analytically ! ! D39 D(19,13,20,14) 122.4918 calculate D2E/DX2 analytically ! ! D40 D(21,13,20,14) 6.4555 calculate D2E/DX2 analytically ! ! D41 D(16,13,21,15) 110.3234 calculate D2E/DX2 analytically ! ! D42 D(19,13,21,15) -122.5188 calculate D2E/DX2 analytically ! ! D43 D(20,13,21,15) -6.4797 calculate D2E/DX2 analytically ! ! D44 D(17,14,15,18) 0.0327 calculate D2E/DX2 analytically ! ! D45 D(17,14,15,21) 153.5294 calculate D2E/DX2 analytically ! ! D46 D(20,14,15,18) -153.5382 calculate D2E/DX2 analytically ! ! D47 D(20,14,15,21) -0.0416 calculate D2E/DX2 analytically ! ! D48 D(15,14,20,13) -4.074 calculate D2E/DX2 analytically ! ! D49 D(17,14,20,13) -163.9266 calculate D2E/DX2 analytically ! ! D50 D(14,15,18,7) -63.7214 calculate D2E/DX2 analytically ! ! D51 D(21,15,18,7) 143.1878 calculate D2E/DX2 analytically ! ! D52 D(14,15,21,13) 4.1398 calculate D2E/DX2 analytically ! ! D53 D(18,15,21,13) 163.9194 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613090 -0.522601 -1.442877 2 6 0 -0.130086 -0.363004 -1.671386 3 6 0 0.526126 0.775973 -1.288430 4 6 0 -0.186514 2.015594 -1.324294 5 6 0 -1.491098 2.004305 -1.739334 6 6 0 -2.381369 0.813394 -1.481936 7 1 0 -2.053345 -1.240962 -2.159610 8 1 0 0.417480 -1.290485 -1.838551 9 1 0 1.603120 0.791227 -1.148195 10 1 0 0.365560 2.944128 -1.210610 11 1 0 -2.012364 2.935534 -1.960769 12 1 0 -3.204187 0.762784 -2.219303 13 6 0 1.138732 1.862346 -4.326133 14 6 0 -1.058900 1.410551 -3.813138 15 6 0 -0.372596 0.215575 -3.777667 16 1 0 1.768634 2.247899 -3.513986 17 1 0 -2.085893 1.675855 -3.964049 18 1 0 -0.658314 -0.810839 -3.890779 19 1 0 1.498200 2.038843 -5.347577 20 8 0 -0.186406 2.448676 -4.204257 21 8 0 0.973264 0.429030 -4.145248 22 1 0 -1.745237 -0.990778 -0.443097 23 1 0 -2.877815 0.977882 -0.500809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508970 0.000000 3 C 2.507269 1.369137 0.000000 4 C 2.914038 2.404451 1.430316 0.000000 5 C 2.547160 2.731506 2.404435 1.369060 0.000000 6 C 1.541642 2.547171 2.914168 2.507494 1.509008 7 H 1.106153 2.169816 3.388311 3.845513 3.320318 8 H 2.206676 1.089951 2.141187 3.399915 3.808957 9 H 3.486687 2.147086 1.086192 2.175517 3.375676 10 H 3.998402 3.375663 2.175485 1.086226 2.147090 11 H 3.519422 3.808815 3.399953 2.141290 1.089926 12 H 2.187839 3.319294 3.844728 3.387761 2.169428 13 C 4.644746 3.689141 3.283768 3.284935 3.691570 14 C 3.108431 2.931773 3.047810 2.705823 2.200000 15 C 2.744991 2.197722 2.705189 3.048562 2.933497 16 H 4.837481 3.717139 2.943381 2.944710 3.719486 17 H 3.378323 3.638466 3.845955 3.269766 2.326159 18 H 2.643276 2.324927 3.270029 3.846839 3.639682 19 H 5.611400 4.683435 4.360785 4.361836 4.685778 20 O 4.299900 3.784726 3.436231 2.912344 2.824098 21 O 3.859746 2.822178 2.912337 3.438030 3.787214 22 H 1.111850 2.124031 2.999181 3.499199 3.273429 23 H 2.176803 3.273873 3.499705 2.999679 2.123787 6 7 8 9 10 6 C 0.000000 7 H 2.187972 0.000000 8 H 3.519522 2.492089 0.000000 9 H 3.998503 4.303776 2.493162 0.000000 10 H 3.487014 4.926123 4.281233 2.484036 0.000000 11 H 2.206564 4.181428 4.876301 4.281361 2.493459 12 H 1.106029 2.311493 4.180593 4.925269 4.303349 13 C 4.645522 4.951131 4.080271 3.385593 3.387408 14 C 2.745911 3.279268 3.657087 3.817307 3.339775 15 C 3.108527 2.750369 2.579265 3.339004 3.818332 16 H 4.838343 5.349207 4.141601 2.783209 2.785479 17 H 2.644246 3.429998 4.425358 4.724449 3.898662 18 H 3.377807 2.264523 2.366228 3.899034 4.725612 19 H 5.612127 5.790832 4.956374 4.382051 4.383710 20 O 3.860446 4.612968 4.465710 3.910122 3.084163 21 O 4.300527 3.986476 2.930269 3.083866 3.912432 22 H 2.176898 1.761800 2.591227 3.858004 4.530786 23 H 1.111811 2.890440 4.218295 4.531305 3.858681 11 12 13 14 15 11 H 0.000000 12 H 2.491610 0.000000 13 C 4.083636 4.950628 0.000000 14 C 2.581847 2.749939 2.301493 0.000000 15 C 3.658980 3.278085 2.301474 1.378492 0.000000 16 H 4.145030 5.348899 1.097730 2.964050 2.963905 17 H 2.367557 2.264601 3.250245 1.071389 2.258881 18 H 4.426477 3.428059 3.250359 2.258556 1.071427 19 H 4.959696 5.790239 1.097141 3.047625 3.047754 20 O 2.933324 3.986136 1.454175 1.411355 2.281093 21 O 4.468611 4.612131 1.454130 2.281090 1.411388 22 H 4.217892 2.891094 5.615653 4.194594 3.802471 23 H 2.590924 1.762386 5.616763 3.803574 4.194643 16 17 18 19 20 16 H 0.000000 17 H 3.922648 0.000000 18 H 3.922746 2.868274 0.000000 19 H 1.865180 3.858968 3.859210 0.000000 20 O 2.083018 2.064705 3.308384 2.076787 0.000000 21 O 2.083120 3.308451 2.064965 2.076692 2.329653 22 H 5.680376 4.429908 3.619432 6.614561 5.329739 23 H 5.681695 3.620544 4.429177 6.615611 4.808580 21 22 23 21 O 0.000000 22 H 4.807496 0.000000 23 H 5.330477 2.271935 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.079764 0.772519 -0.572195 2 6 0 1.014112 1.365397 0.316552 3 6 0 0.588821 0.713198 1.442740 4 6 0 0.590155 -0.717117 1.441177 5 6 0 1.017120 -1.366106 0.313862 6 6 0 2.081025 -0.769121 -0.574295 7 1 0 1.999431 1.158837 -1.605577 8 1 0 0.856532 2.437829 0.202314 9 1 0 0.079697 1.238742 2.245491 10 1 0 0.081852 -1.245291 2.242766 11 1 0 0.861325 -2.438466 0.196772 12 1 0 1.999655 -1.152654 -1.608502 13 6 0 -2.412712 -0.000852 0.318435 14 6 0 -0.634833 -0.688309 -0.971301 15 6 0 -0.635051 0.690182 -0.969656 16 1 0 -2.266153 -0.001848 1.406336 17 1 0 -0.247387 -1.432626 -1.637450 18 1 0 -0.247920 1.435647 -1.634762 19 1 0 -3.451902 -0.000913 -0.033419 20 8 0 -1.744594 -1.164957 -0.241122 21 8 0 -1.745533 1.164695 -0.239119 22 1 0 3.061732 1.138015 -0.200222 23 1 0 3.063741 -1.133917 -0.203732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9509070 1.0793646 0.9900715 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0498621933 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\Optimise to minimum\closer rings first optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.848459244094E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.44D-01 Max=4.00D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.62D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.61D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.98D-04 Max=7.65D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.71D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.24D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.42D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.29D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.07D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.12D-08 Max=5.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=7.96D-09 Max=1.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.56D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16758 -1.08728 -1.05796 -0.96538 -0.95409 Alpha occ. eigenvalues -- -0.94905 -0.87038 -0.80276 -0.79105 -0.76397 Alpha occ. eigenvalues -- -0.65924 -0.63373 -0.62283 -0.60046 -0.58295 Alpha occ. eigenvalues -- -0.56826 -0.55513 -0.53054 -0.50631 -0.49872 Alpha occ. eigenvalues -- -0.49250 -0.48474 -0.46343 -0.46265 -0.44424 Alpha occ. eigenvalues -- -0.43077 -0.42325 -0.39010 -0.31160 -0.30035 Alpha virt. eigenvalues -- 0.01773 0.02404 0.06103 0.08301 0.08729 Alpha virt. eigenvalues -- 0.11205 0.14368 0.14853 0.16305 0.17146 Alpha virt. eigenvalues -- 0.17252 0.18323 0.18441 0.18880 0.19176 Alpha virt. eigenvalues -- 0.20436 0.20843 0.20892 0.21231 0.21755 Alpha virt. eigenvalues -- 0.22039 0.22664 0.23048 0.23509 0.24074 Alpha virt. eigenvalues -- 0.24166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.262818 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171832 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.104582 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.262656 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 0.870977 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866777 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856767 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856776 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 C 3.787250 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.001960 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.001807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873664 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.819104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872627 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.421514 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.421611 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857363 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857361 Mulliken charges: 1 1 C -0.262818 2 C -0.104226 3 C -0.171832 4 C -0.171456 5 C -0.104582 6 C -0.262656 7 H 0.129023 8 H 0.133223 9 H 0.143233 10 H 0.143224 11 H 0.133222 12 H 0.129029 13 C 0.212750 14 C -0.001960 15 C -0.001807 16 H 0.126336 17 H 0.180896 18 H 0.180878 19 H 0.127373 20 O -0.421514 21 O -0.421611 22 H 0.142637 23 H 0.142639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 2 C 0.028997 3 C -0.028599 4 C -0.028233 5 C 0.028640 6 C 0.009012 13 C 0.466458 14 C 0.178936 15 C 0.179071 20 O -0.421514 21 O -0.421611 APT charges: 1 1 C -0.276700 2 C -0.043621 3 C -0.230102 4 C -0.229297 5 C -0.044193 6 C -0.276594 7 H 0.123002 8 H 0.135712 9 H 0.156175 10 H 0.156102 11 H 0.135602 12 H 0.122994 13 C 0.377465 14 C 0.119583 15 C 0.119102 16 H 0.065805 17 H 0.182395 18 H 0.182584 19 H 0.100743 20 O -0.576578 21 O -0.576338 22 H 0.138087 23 H 0.138099 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015611 2 C 0.092091 3 C -0.073927 4 C -0.073195 5 C 0.091409 6 C -0.015500 13 C 0.544013 14 C 0.301977 15 C 0.301686 20 O -0.576578 21 O -0.576338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1342 Y= 0.0019 Z= -0.8293 Tot= 1.4051 N-N= 3.820498621933D+02 E-N=-6.878360694916D+02 KE=-3.753798342829D+01 Exact polarizability: 73.393 -0.008 86.587 -4.772 0.018 74.421 Approx polarizability: 49.859 -0.010 81.936 -7.557 0.026 65.014 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -563.2146 -58.1061 -48.5227 -21.9567 -0.0170 0.0239 Low frequencies --- 0.0321 57.6565 150.8842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.5031371 5.8469898 10.7825030 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -563.2140 54.8927 150.6561 Red. masses -- 7.0919 3.7549 3.1954 Frc consts -- 1.3254 0.0067 0.0427 IR Inten -- 0.9829 0.0179 2.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.09 -0.09 0.01 0.00 -0.05 2 6 0.27 0.10 0.23 0.11 0.03 -0.05 0.07 0.00 0.02 3 6 0.02 0.08 -0.03 0.07 0.11 -0.02 0.14 0.00 0.05 4 6 0.02 -0.08 -0.03 -0.07 0.11 0.02 0.14 0.00 0.05 5 6 0.27 -0.10 0.23 -0.11 0.03 0.05 0.06 0.00 0.02 6 6 0.01 0.00 0.01 -0.01 -0.09 0.09 0.01 0.00 -0.05 7 1 -0.12 0.00 0.02 -0.10 -0.21 -0.13 -0.05 0.00 -0.04 8 1 0.16 0.06 0.09 0.22 0.04 -0.07 0.06 0.00 0.04 9 1 -0.18 -0.04 -0.08 0.14 0.18 -0.03 0.19 0.00 0.09 10 1 -0.18 0.04 -0.08 -0.14 0.18 0.03 0.20 0.00 0.09 11 1 0.16 -0.06 0.09 -0.22 0.04 0.07 0.06 0.00 0.04 12 1 -0.12 0.00 0.02 0.10 -0.21 0.13 -0.07 0.00 -0.05 13 6 -0.03 0.00 0.01 0.00 -0.16 0.00 -0.24 0.00 -0.21 14 6 -0.26 0.08 -0.25 0.05 0.11 -0.07 0.00 0.00 0.11 15 6 -0.26 -0.08 -0.25 -0.05 0.11 0.07 0.00 0.00 0.11 16 1 -0.01 0.00 0.01 0.00 -0.30 0.00 -0.56 0.00 -0.17 17 1 0.19 -0.10 0.24 0.11 0.21 -0.15 0.03 0.00 0.12 18 1 0.19 0.10 0.24 -0.11 0.21 0.15 0.03 0.00 0.12 19 1 -0.03 0.00 0.02 0.00 -0.16 0.00 -0.13 0.00 -0.52 20 8 -0.02 -0.01 0.01 0.05 -0.05 -0.17 -0.07 0.00 -0.01 21 8 -0.02 0.01 0.01 -0.05 -0.05 0.17 -0.07 0.00 0.00 22 1 0.08 -0.02 -0.13 0.06 -0.06 -0.25 0.04 0.00 -0.10 23 1 0.08 0.02 -0.13 -0.06 -0.06 0.25 0.03 -0.01 -0.12 4 5 6 A A A Frequencies -- 151.3868 200.9256 204.0846 Red. masses -- 2.6394 3.5075 4.5234 Frc consts -- 0.0356 0.0834 0.1110 IR Inten -- 0.0056 5.2972 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.12 -0.12 0.00 -0.03 0.09 -0.08 0.09 2 6 0.09 0.07 0.02 -0.03 0.00 0.08 0.03 -0.03 0.00 3 6 0.00 0.09 0.00 0.13 0.00 0.14 -0.01 -0.01 -0.01 4 6 -0.01 0.09 0.00 0.13 0.00 0.14 0.01 -0.01 0.01 5 6 -0.09 0.07 -0.02 -0.03 0.00 0.08 -0.03 -0.03 0.00 6 6 -0.13 0.02 -0.12 -0.12 0.00 -0.03 -0.09 -0.08 -0.09 7 1 0.37 0.20 0.16 -0.21 0.00 -0.02 0.29 0.05 0.12 8 1 0.09 0.06 -0.03 -0.06 -0.01 0.09 0.08 -0.03 -0.02 9 1 -0.04 0.10 -0.04 0.26 0.00 0.22 -0.04 -0.01 -0.03 10 1 0.03 0.10 0.03 0.26 0.00 0.22 0.04 -0.01 0.03 11 1 -0.09 0.06 0.02 -0.06 0.01 0.10 -0.08 -0.03 0.02 12 1 -0.37 0.20 -0.16 -0.22 0.00 -0.03 -0.30 0.05 -0.12 13 6 0.00 -0.05 0.00 0.11 0.00 0.06 0.00 -0.05 0.00 14 6 -0.02 -0.08 0.00 0.03 0.00 -0.02 0.08 0.14 0.01 15 6 0.02 -0.08 0.00 0.03 0.00 -0.02 -0.08 0.14 -0.01 16 1 0.01 -0.09 0.00 0.47 0.00 0.01 0.00 0.11 0.00 17 1 -0.09 -0.09 -0.04 0.08 0.00 0.00 0.10 0.20 -0.04 18 1 0.08 -0.09 0.04 0.07 0.00 0.00 -0.10 0.20 0.04 19 1 0.00 0.03 0.01 0.00 0.00 0.40 0.00 -0.30 0.00 20 8 -0.06 -0.06 -0.04 -0.07 0.01 -0.17 0.24 0.01 0.16 21 8 0.07 -0.06 0.04 -0.07 -0.01 -0.17 -0.23 0.01 -0.15 22 1 0.13 -0.20 0.35 -0.08 0.00 -0.13 0.07 -0.24 0.30 23 1 -0.13 -0.20 -0.35 -0.08 0.00 -0.14 -0.07 -0.24 -0.30 7 8 9 A A A Frequencies -- 213.5054 234.9864 349.9496 Red. masses -- 3.4004 4.1265 2.8714 Frc consts -- 0.0913 0.1343 0.2072 IR Inten -- 0.0513 12.3725 4.1621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.04 0.19 0.00 0.07 0.03 0.00 0.09 2 6 -0.18 -0.06 -0.16 0.07 -0.01 -0.07 -0.10 -0.02 -0.06 3 6 -0.11 0.01 -0.08 0.03 0.00 -0.07 0.15 0.00 0.05 4 6 0.11 0.01 0.08 0.03 0.00 -0.07 0.15 0.00 0.05 5 6 0.18 -0.06 0.16 0.07 0.01 -0.07 -0.10 0.02 -0.06 6 6 -0.01 -0.05 -0.04 0.19 0.00 0.07 0.03 0.00 0.09 7 1 0.26 0.00 0.05 0.33 0.00 0.06 0.24 0.01 0.09 8 1 -0.23 -0.08 -0.24 0.07 -0.01 -0.10 -0.28 -0.06 -0.17 9 1 -0.22 0.03 -0.16 -0.02 0.00 -0.10 0.27 -0.01 0.13 10 1 0.21 0.03 0.16 -0.02 0.00 -0.10 0.28 0.01 0.14 11 1 0.23 -0.08 0.24 0.07 0.01 -0.10 -0.28 0.06 -0.17 12 1 -0.26 0.00 -0.05 0.33 0.00 0.06 0.24 -0.01 0.09 13 6 0.00 0.00 0.00 -0.03 0.00 0.13 -0.02 0.00 -0.02 14 6 -0.02 0.07 -0.05 -0.05 0.00 0.09 -0.11 0.00 -0.14 15 6 0.02 0.07 0.05 -0.05 0.00 0.09 -0.11 0.00 -0.14 16 1 0.00 -0.11 0.00 0.30 0.00 0.09 -0.09 0.00 -0.01 17 1 0.11 0.06 0.05 -0.03 0.01 0.10 -0.13 0.00 -0.15 18 1 -0.11 0.06 -0.05 -0.03 0.00 0.10 -0.13 0.00 -0.15 19 1 0.00 0.05 0.00 -0.14 0.00 0.45 0.00 0.00 -0.09 20 8 -0.03 0.04 -0.11 -0.20 0.01 -0.09 0.02 -0.01 0.04 21 8 0.03 0.04 0.12 -0.20 -0.01 -0.10 0.02 0.01 0.04 22 1 -0.07 -0.09 0.31 0.14 0.00 0.22 -0.04 -0.01 0.31 23 1 0.07 -0.09 -0.31 0.14 0.00 0.22 -0.04 0.01 0.31 10 11 12 A A A Frequencies -- 459.8228 522.3477 535.9833 Red. masses -- 2.1476 5.7294 5.2747 Frc consts -- 0.2675 0.9210 0.8928 IR Inten -- 0.1795 0.3320 2.4050 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.17 -0.21 0.13 0.05 0.06 -0.02 2 6 0.09 0.02 0.05 -0.07 0.06 0.15 0.02 -0.03 -0.04 3 6 -0.16 -0.03 -0.09 -0.12 0.17 0.16 0.09 -0.08 -0.04 4 6 0.16 -0.03 0.09 0.12 0.17 -0.16 -0.09 -0.08 0.03 5 6 -0.09 0.02 -0.05 0.07 0.06 -0.15 -0.02 -0.03 0.04 6 6 -0.03 0.01 0.02 0.17 -0.21 -0.13 -0.05 0.06 0.02 7 1 -0.13 -0.03 -0.03 -0.28 -0.17 0.15 0.14 0.09 -0.01 8 1 0.11 0.02 0.05 0.05 0.05 -0.05 -0.13 -0.06 -0.03 9 1 -0.53 -0.08 -0.29 -0.14 0.03 0.22 0.19 -0.03 0.00 10 1 0.53 -0.08 0.29 0.14 0.03 -0.22 -0.19 -0.03 0.00 11 1 -0.11 0.02 -0.05 -0.05 0.04 0.05 0.12 -0.06 0.03 12 1 0.13 -0.03 0.03 0.28 -0.17 -0.15 -0.14 0.09 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.04 0.00 0.03 0.10 -0.01 0.11 0.25 0.01 0.30 15 6 -0.04 0.00 -0.03 -0.10 -0.01 -0.11 -0.25 0.01 -0.30 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.03 0.03 -0.04 0.08 -0.02 0.10 0.31 -0.04 0.36 18 1 0.03 0.03 0.04 -0.08 -0.02 -0.10 -0.30 -0.04 -0.35 19 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 20 8 -0.01 0.01 -0.01 -0.03 0.01 -0.04 -0.04 0.04 -0.09 21 8 0.01 0.01 0.01 0.03 0.01 0.04 0.04 0.04 0.09 22 1 0.09 0.00 -0.20 -0.16 -0.17 0.09 0.03 0.02 0.07 23 1 -0.09 0.00 0.20 0.16 -0.17 -0.09 -0.03 0.03 -0.06 13 14 15 A A A Frequencies -- 563.0267 693.9204 765.6840 Red. masses -- 5.8070 6.6979 1.1671 Frc consts -- 1.0846 1.9002 0.4031 IR Inten -- 5.3420 0.7414 81.1885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.12 -0.01 0.00 0.00 0.04 0.01 0.06 2 6 -0.04 0.35 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 3 6 0.10 0.03 -0.19 0.00 0.00 0.00 0.04 0.00 0.00 4 6 0.10 -0.03 -0.19 0.00 0.00 0.00 0.04 0.00 0.00 5 6 -0.04 -0.35 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 6 6 -0.15 -0.04 0.12 -0.01 0.00 0.00 0.04 -0.01 0.06 7 1 0.06 -0.05 0.08 0.00 0.00 0.00 -0.32 -0.21 -0.02 8 1 -0.02 0.34 0.04 0.05 0.02 0.05 -0.27 -0.04 -0.18 9 1 0.13 -0.18 -0.03 0.03 0.00 0.02 -0.24 -0.05 -0.13 10 1 0.13 0.19 -0.02 0.03 0.00 0.02 -0.24 0.05 -0.13 11 1 -0.02 -0.34 0.04 0.05 -0.02 0.05 -0.28 0.05 -0.18 12 1 0.07 0.05 0.08 0.00 0.00 0.00 -0.32 0.21 -0.02 13 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 14 6 0.05 0.01 0.07 0.15 0.03 -0.13 0.01 0.00 0.01 15 6 0.05 -0.01 0.07 0.15 -0.02 -0.13 0.01 0.00 0.01 16 1 0.02 0.00 -0.01 -0.40 0.00 0.21 0.00 0.00 0.00 17 1 0.10 0.01 0.09 -0.15 -0.33 0.11 -0.05 0.03 -0.06 18 1 0.10 -0.01 0.09 -0.15 0.33 0.11 -0.05 -0.03 -0.06 19 1 0.01 0.00 0.00 -0.23 0.00 0.15 -0.01 0.00 0.01 20 8 0.01 0.00 -0.01 0.00 0.36 0.00 0.00 0.01 0.00 21 8 0.01 0.00 -0.01 0.00 -0.36 0.00 0.00 -0.01 0.00 22 1 -0.12 -0.12 0.23 0.00 -0.01 0.00 0.07 0.22 -0.31 23 1 -0.12 0.12 0.23 0.00 0.01 0.00 0.07 -0.21 -0.31 16 17 18 A A A Frequencies -- 784.9027 793.8646 820.7097 Red. masses -- 5.9024 1.1731 2.3119 Frc consts -- 2.1424 0.4356 0.9175 IR Inten -- 2.1637 5.8078 7.3735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.04 -0.01 0.05 0.09 0.04 -0.01 2 6 -0.03 0.05 -0.02 0.00 0.02 -0.01 0.03 -0.12 0.03 3 6 0.00 -0.04 -0.05 -0.04 -0.01 -0.02 -0.01 0.07 0.12 4 6 0.00 -0.04 0.05 -0.04 0.01 -0.02 0.01 0.07 -0.12 5 6 0.03 0.05 0.02 -0.01 -0.02 -0.01 -0.03 -0.12 -0.03 6 6 0.05 -0.02 0.00 0.04 0.01 0.05 -0.09 0.04 0.01 7 1 0.06 -0.04 -0.01 -0.18 -0.16 -0.01 -0.12 0.05 0.00 8 1 0.26 0.12 0.22 0.29 0.08 0.17 -0.30 -0.19 -0.26 9 1 0.08 -0.04 0.01 0.38 0.04 0.21 -0.20 0.04 0.01 10 1 -0.08 -0.04 -0.01 0.38 -0.04 0.21 0.20 0.04 -0.01 11 1 -0.26 0.12 -0.22 0.29 -0.08 0.17 0.30 -0.19 0.26 12 1 -0.06 -0.04 0.01 -0.18 0.16 -0.01 0.11 0.05 0.00 13 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 14 6 -0.14 0.26 0.16 -0.01 -0.02 -0.02 -0.07 0.06 0.02 15 6 0.14 0.26 -0.16 -0.01 0.02 -0.02 0.07 0.06 -0.02 16 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 -0.17 0.27 0.14 -0.17 0.04 -0.18 0.17 -0.04 0.28 18 1 0.17 0.27 -0.14 -0.17 -0.04 -0.17 -0.17 -0.04 -0.27 19 1 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 20 8 -0.17 -0.15 0.10 -0.01 -0.01 0.00 -0.01 -0.02 0.01 21 8 0.17 -0.15 -0.10 -0.01 0.01 0.00 0.01 -0.02 -0.01 22 1 -0.08 -0.02 0.11 0.04 0.16 -0.18 0.15 0.06 -0.24 23 1 0.08 -0.02 -0.11 0.04 -0.16 -0.18 -0.15 0.06 0.24 19 20 21 A A A Frequencies -- 863.2621 876.9642 919.4018 Red. masses -- 1.2471 1.1016 1.7723 Frc consts -- 0.5476 0.4992 0.8827 IR Inten -- 18.1978 29.9106 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.01 -0.02 -0.04 0.07 2 6 0.01 0.05 0.01 -0.03 -0.02 -0.02 0.01 0.10 0.01 3 6 0.01 -0.03 -0.03 -0.04 0.01 -0.02 0.11 -0.05 -0.04 4 6 -0.01 -0.03 0.03 -0.04 -0.01 -0.03 -0.11 -0.05 0.04 5 6 -0.01 0.05 -0.01 -0.03 0.02 -0.02 -0.01 0.10 -0.01 6 6 0.01 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.04 -0.07 7 1 -0.03 -0.01 0.02 -0.05 -0.09 -0.03 -0.18 -0.08 0.05 8 1 0.14 0.08 0.10 -0.14 -0.04 -0.12 -0.49 -0.02 -0.27 9 1 0.00 -0.04 -0.02 0.26 0.05 0.14 -0.20 -0.08 -0.20 10 1 0.01 -0.04 0.03 0.26 -0.04 0.13 0.20 -0.08 0.20 11 1 -0.14 0.08 -0.11 -0.13 0.04 -0.12 0.49 -0.02 0.27 12 1 0.02 0.00 -0.02 -0.05 0.09 -0.03 0.18 -0.08 -0.06 13 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 14 6 -0.06 0.00 -0.03 -0.01 0.02 0.00 -0.01 0.02 -0.01 15 6 0.06 0.00 0.03 -0.01 -0.02 0.00 0.01 0.02 0.01 16 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.41 -0.22 0.49 0.37 -0.15 0.42 -0.06 0.01 -0.04 18 1 -0.40 -0.21 -0.48 0.38 0.16 0.44 0.06 0.02 0.04 19 1 0.00 -0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 21 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 -0.04 0.01 -0.01 0.11 -0.05 0.04 -0.06 -0.08 23 1 0.00 -0.05 -0.02 -0.01 -0.11 -0.05 -0.04 -0.07 0.08 22 23 24 A A A Frequencies -- 948.5857 957.6953 972.5205 Red. masses -- 1.4637 1.5066 2.0761 Frc consts -- 0.7760 0.8142 1.1569 IR Inten -- 1.6219 0.3734 55.3104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 0.06 -0.01 0.04 0.01 0.00 0.02 2 6 -0.04 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 3 6 0.07 -0.01 0.00 -0.11 -0.02 -0.06 0.00 0.00 -0.01 4 6 0.07 0.01 0.00 0.11 -0.02 0.06 0.00 0.00 0.01 5 6 -0.04 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 6 6 -0.04 0.06 0.05 -0.06 -0.01 -0.04 -0.01 0.00 -0.02 7 1 -0.05 -0.16 0.00 -0.16 -0.05 0.03 -0.05 0.01 0.02 8 1 0.44 0.05 0.22 -0.18 -0.01 -0.14 -0.02 -0.01 -0.03 9 1 -0.26 -0.02 -0.20 0.50 0.00 0.29 0.03 0.01 0.00 10 1 -0.26 0.02 -0.20 -0.50 0.00 -0.29 -0.03 0.01 0.00 11 1 0.44 -0.05 0.22 0.18 -0.01 0.14 0.02 -0.01 0.03 12 1 -0.05 0.16 0.00 0.16 -0.05 -0.03 0.05 0.01 -0.02 13 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 14 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 15 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.01 0.02 16 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.11 -0.15 0.21 -0.02 -0.02 0.02 0.40 0.31 -0.13 18 1 0.11 0.15 0.21 0.02 -0.02 -0.02 -0.40 0.31 0.13 19 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.59 0.00 20 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.00 21 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.00 22 1 -0.08 0.08 0.03 0.13 -0.04 -0.20 0.02 -0.01 -0.03 23 1 -0.08 -0.08 0.03 -0.13 -0.04 0.19 -0.02 -0.01 0.03 25 26 27 A A A Frequencies -- 991.7897 995.5764 1010.4277 Red. masses -- 1.4825 2.5194 1.7239 Frc consts -- 0.8592 1.4713 1.0370 IR Inten -- 1.1983 4.4646 1.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.12 0.16 -0.09 0.02 0.01 0.14 2 6 0.00 0.00 0.00 -0.11 0.07 0.02 -0.04 -0.06 -0.06 3 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.04 0.01 -0.03 4 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.04 0.01 0.03 5 6 0.00 0.00 0.00 -0.11 -0.07 0.02 0.04 -0.06 0.06 6 6 0.00 0.01 0.00 0.12 -0.16 -0.09 -0.02 0.01 -0.14 7 1 0.00 0.00 0.00 0.08 0.12 -0.07 -0.42 0.12 0.17 8 1 0.00 -0.01 -0.02 -0.01 0.14 0.47 0.32 0.02 0.12 9 1 0.00 0.00 0.00 -0.18 -0.15 0.02 0.00 0.18 -0.16 10 1 0.00 0.00 0.00 -0.19 0.15 0.02 0.00 0.18 0.16 11 1 0.00 0.01 -0.02 0.00 -0.14 0.47 -0.32 0.02 -0.12 12 1 0.00 0.00 0.00 0.08 -0.12 -0.07 0.42 0.12 -0.17 13 6 0.12 0.00 0.14 0.02 0.00 0.00 0.00 -0.02 0.00 14 6 -0.01 0.00 0.01 -0.01 -0.01 -0.03 0.02 -0.01 0.00 15 6 -0.01 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.01 0.00 16 1 -0.65 0.00 0.19 -0.05 0.00 0.01 0.00 0.05 0.00 17 1 0.02 0.04 -0.02 0.07 -0.12 0.14 -0.03 0.00 -0.03 18 1 0.02 -0.04 -0.02 0.07 0.12 0.14 0.03 0.01 0.03 19 1 0.32 0.00 -0.63 0.03 0.00 -0.05 0.00 -0.06 0.00 20 8 -0.03 0.00 -0.04 -0.02 -0.01 0.01 -0.01 0.01 0.00 21 8 -0.03 0.00 -0.04 -0.02 0.01 0.01 0.01 0.01 0.00 22 1 0.00 -0.01 0.00 0.03 0.25 -0.06 0.08 0.13 -0.20 23 1 0.00 0.01 0.00 0.03 -0.25 -0.06 -0.08 0.13 0.20 28 29 30 A A A Frequencies -- 1032.3226 1044.2347 1046.6566 Red. masses -- 1.1467 1.8090 2.3008 Frc consts -- 0.7200 1.1622 1.4850 IR Inten -- 7.3154 28.6678 17.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.12 -0.01 -0.01 2 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.12 0.07 -0.02 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.05 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.05 5 6 -0.01 0.00 0.00 0.02 0.00 0.01 0.12 0.07 0.02 6 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.12 -0.02 0.01 7 1 0.02 0.02 0.00 -0.02 0.04 0.02 0.01 -0.24 -0.09 8 1 -0.03 -0.01 -0.03 -0.08 -0.02 -0.06 0.13 0.11 0.18 9 1 0.01 0.01 0.00 0.03 0.00 0.02 -0.17 -0.26 0.10 10 1 -0.01 0.01 0.00 0.03 -0.01 0.02 0.17 -0.26 -0.10 11 1 0.03 -0.01 0.03 -0.08 0.02 -0.06 -0.13 0.11 -0.18 12 1 -0.02 0.02 0.00 -0.02 -0.04 0.02 -0.01 -0.25 0.09 13 6 0.00 0.01 0.00 0.18 0.00 -0.14 0.00 0.10 0.00 14 6 0.03 0.00 -0.04 -0.01 -0.03 0.01 -0.06 -0.02 0.08 15 6 -0.03 0.00 0.04 -0.01 0.03 0.01 0.06 -0.02 -0.08 16 1 0.00 0.77 0.00 0.14 0.00 -0.11 0.00 0.19 0.00 17 1 0.16 0.08 -0.03 -0.43 -0.42 0.20 -0.15 0.05 -0.08 18 1 -0.16 0.08 0.03 -0.43 0.42 0.21 0.15 0.05 0.08 19 1 0.00 -0.56 0.00 0.16 0.00 -0.16 0.00 -0.34 0.00 20 8 -0.05 -0.02 0.00 -0.05 0.05 0.03 0.05 -0.03 -0.05 21 8 0.05 -0.02 0.00 -0.05 -0.05 0.03 -0.05 -0.03 0.05 22 1 -0.02 0.00 0.03 0.03 -0.08 -0.01 0.19 -0.10 -0.24 23 1 0.02 0.00 -0.03 0.03 0.08 -0.01 -0.19 -0.10 0.24 31 32 33 A A A Frequencies -- 1057.3687 1095.7006 1107.1357 Red. masses -- 3.3743 2.4487 2.3066 Frc consts -- 2.2227 1.7321 1.6658 IR Inten -- 0.2441 11.2874 15.6347 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.02 0.03 -0.03 -0.05 -0.02 0.06 0.05 2 6 -0.09 0.05 -0.01 -0.03 0.05 0.01 0.02 -0.09 -0.01 3 6 0.02 0.00 0.05 -0.01 0.07 0.05 0.02 -0.09 -0.09 4 6 -0.02 0.00 -0.05 -0.01 -0.07 0.05 0.02 0.09 -0.09 5 6 0.09 0.05 0.01 -0.03 -0.05 0.01 0.02 0.09 -0.01 6 6 -0.10 -0.01 0.02 0.02 0.03 -0.05 -0.02 -0.06 0.05 7 1 0.04 -0.18 -0.08 0.19 -0.25 -0.14 -0.21 0.25 0.14 8 1 0.11 0.08 0.11 0.19 0.05 -0.20 -0.19 -0.06 0.40 9 1 -0.15 -0.24 0.11 -0.07 0.04 0.03 0.08 -0.06 -0.06 10 1 0.15 -0.24 -0.11 -0.07 -0.04 0.03 0.08 0.06 -0.06 11 1 -0.11 0.08 -0.11 0.19 -0.05 -0.20 -0.19 0.06 0.40 12 1 -0.04 -0.19 0.08 0.19 0.25 -0.14 -0.21 -0.25 0.14 13 6 0.00 -0.16 0.00 0.08 0.00 -0.08 0.05 0.00 -0.05 14 6 0.16 0.01 -0.13 -0.11 0.02 0.09 -0.10 0.01 0.06 15 6 -0.16 0.00 0.13 -0.11 -0.02 0.09 -0.10 -0.01 0.06 16 1 0.00 -0.06 0.00 0.16 0.00 -0.07 0.12 0.00 -0.04 17 1 0.25 -0.04 0.04 0.08 0.29 -0.10 0.15 0.23 -0.04 18 1 -0.25 -0.04 -0.04 0.08 -0.29 -0.10 0.15 -0.23 -0.04 19 1 0.00 0.46 0.00 0.07 0.00 -0.09 0.04 0.00 -0.06 20 8 -0.10 0.04 0.09 0.04 0.12 -0.02 0.04 0.09 -0.02 21 8 0.10 0.04 -0.09 0.04 -0.12 -0.02 0.04 -0.09 -0.02 22 1 0.15 -0.10 -0.16 -0.15 0.29 0.11 0.06 -0.11 -0.02 23 1 -0.15 -0.11 0.16 -0.15 -0.29 0.11 0.06 0.11 -0.02 34 35 36 A A A Frequencies -- 1139.1469 1143.4111 1166.7402 Red. masses -- 1.2634 1.1110 2.5767 Frc consts -- 0.9660 0.8558 2.0666 IR Inten -- 0.5239 1.8030 157.9340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.03 0.00 -0.05 -0.01 -0.04 0.00 2 6 0.06 -0.04 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 3 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.02 -0.01 5 6 0.06 0.04 0.02 0.02 0.00 0.01 0.01 0.01 0.01 6 6 -0.04 -0.03 -0.01 0.03 0.00 0.05 -0.01 0.04 0.00 7 1 0.17 -0.31 -0.14 -0.09 0.42 0.11 0.07 -0.08 -0.03 8 1 -0.23 -0.05 0.19 -0.04 0.01 0.07 -0.06 -0.02 0.04 9 1 0.05 0.05 -0.06 0.00 0.01 0.00 -0.01 -0.16 0.08 10 1 0.05 -0.05 -0.06 0.00 0.01 0.00 -0.01 0.16 0.08 11 1 -0.23 0.05 0.19 0.04 0.01 -0.07 -0.05 0.02 0.04 12 1 0.17 0.31 -0.14 0.09 0.42 -0.11 0.07 0.08 -0.03 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.12 0.00 -0.10 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.01 -0.07 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.07 16 1 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 -0.04 17 1 -0.11 -0.05 -0.03 -0.01 0.01 -0.02 0.45 0.36 -0.23 18 1 -0.12 0.05 -0.03 0.01 0.01 0.02 0.45 -0.36 -0.23 19 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.08 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 0.03 0.11 21 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.14 -0.03 0.11 22 1 -0.24 0.36 0.21 0.18 -0.50 -0.11 -0.01 0.01 -0.03 23 1 -0.23 -0.36 0.21 -0.18 -0.50 0.11 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 1172.5231 1190.6310 1196.0541 Red. masses -- 1.2407 1.3351 1.0270 Frc consts -- 1.0050 1.1151 0.8656 IR Inten -- 11.0511 3.5571 0.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 3 6 0.00 0.04 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 6 6 -0.02 -0.07 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 -0.03 0.05 0.02 0.00 0.02 0.01 0.02 -0.17 -0.06 8 1 0.01 0.03 0.03 0.02 0.00 -0.02 -0.31 0.00 0.48 9 1 0.09 0.62 -0.29 0.00 0.01 -0.01 0.06 0.33 -0.16 10 1 0.09 -0.62 -0.29 0.00 0.01 0.01 -0.06 0.33 0.16 11 1 0.01 -0.03 0.03 -0.02 0.00 0.02 0.31 0.00 -0.48 12 1 -0.03 -0.05 0.02 0.00 0.02 -0.01 -0.02 -0.17 0.05 13 6 0.02 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.06 0.06 -0.04 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 -0.06 0.06 0.04 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.41 0.00 0.00 0.02 0.00 17 1 0.08 0.05 -0.03 -0.37 -0.39 0.21 0.01 -0.01 0.02 18 1 0.08 -0.05 -0.03 0.37 -0.39 -0.21 -0.01 -0.01 -0.02 19 1 0.01 0.00 0.00 0.00 0.35 0.00 0.00 0.02 0.00 20 8 -0.02 0.01 0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 21 8 -0.02 -0.01 0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 22 1 0.02 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.07 0.00 23 1 0.02 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.07 0.00 40 41 42 A A A Frequencies -- 1207.1988 1267.8120 1278.0233 Red. masses -- 1.0781 1.1120 1.1902 Frc consts -- 0.9257 1.0531 1.1453 IR Inten -- 1.1805 16.2387 19.8744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.04 0.04 -0.04 -0.02 -0.08 0.02 2 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 3 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 6 6 0.00 -0.03 0.00 -0.04 0.04 0.04 -0.02 0.08 0.02 7 1 -0.24 0.36 0.14 -0.46 -0.18 -0.06 0.36 0.31 0.11 8 1 0.16 -0.02 -0.23 0.03 -0.01 -0.05 -0.08 0.01 0.09 9 1 0.00 -0.06 0.02 0.00 -0.01 0.00 0.01 0.07 -0.05 10 1 0.00 0.06 0.02 0.00 -0.01 0.00 0.01 -0.07 -0.05 11 1 0.16 0.02 -0.23 -0.03 -0.01 0.05 -0.08 -0.01 0.09 12 1 -0.24 -0.36 0.14 0.46 -0.18 0.06 0.36 -0.31 0.11 13 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 17 1 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.00 18 1 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 19 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.09 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.20 0.35 0.20 -0.07 -0.20 0.45 0.01 0.30 -0.36 23 1 -0.20 -0.36 0.20 0.07 -0.20 -0.45 0.01 -0.30 -0.37 43 44 45 A A A Frequencies -- 1286.9812 1288.7584 1302.4688 Red. masses -- 1.1901 1.8255 1.5746 Frc consts -- 1.1614 1.7864 1.5739 IR Inten -- 1.1643 28.7249 13.3415 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.02 -0.07 0.15 0.05 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 0.03 -0.05 -0.02 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 5 6 -0.01 -0.02 0.01 0.03 0.05 -0.02 -0.01 0.00 0.01 6 6 0.03 0.05 -0.02 -0.07 -0.15 0.05 0.00 0.00 0.00 7 1 -0.16 -0.01 0.01 0.30 -0.07 -0.05 -0.02 0.02 0.01 8 1 -0.07 0.01 0.07 0.22 -0.03 -0.25 -0.03 0.00 0.05 9 1 0.00 0.05 -0.03 -0.03 -0.19 0.11 -0.01 -0.07 0.04 10 1 0.00 -0.05 -0.03 -0.03 0.19 0.11 0.01 -0.07 -0.04 11 1 -0.07 -0.01 0.07 0.22 0.03 -0.25 0.03 0.00 -0.05 12 1 -0.16 0.01 0.01 0.30 0.08 -0.06 0.02 0.02 -0.01 13 6 -0.06 0.00 0.05 -0.04 0.00 0.03 0.00 -0.14 0.00 14 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 15 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 16 1 0.66 0.00 -0.05 0.37 0.00 -0.03 0.00 0.64 0.00 17 1 0.03 0.02 -0.02 0.03 0.01 -0.01 0.12 0.15 -0.09 18 1 0.03 -0.02 -0.02 0.03 -0.01 -0.01 -0.12 0.15 0.09 19 1 0.17 0.00 -0.63 0.09 0.00 -0.35 0.00 0.66 0.00 20 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 21 8 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 22 1 -0.04 -0.03 0.14 0.09 -0.01 -0.25 -0.01 0.02 0.02 23 1 -0.04 0.03 0.14 0.09 0.01 -0.24 0.01 0.02 -0.02 46 47 48 A A A Frequencies -- 1306.8993 1347.4797 1405.2994 Red. masses -- 1.3221 1.8392 3.1569 Frc consts -- 1.3304 1.9676 3.6732 IR Inten -- 0.3742 17.6766 3.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.10 0.11 0.09 -0.02 0.00 0.03 2 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.06 -0.04 -0.13 3 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.02 0.27 0.02 4 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.02 -0.27 0.02 5 6 0.05 0.02 -0.06 -0.05 -0.05 0.04 0.06 0.04 -0.13 6 6 0.00 0.03 0.01 0.10 0.11 -0.09 -0.02 0.00 0.03 7 1 0.12 -0.14 -0.07 0.15 -0.43 -0.15 -0.08 0.08 0.05 8 1 0.22 0.01 -0.34 0.03 -0.03 0.00 -0.23 0.02 0.46 9 1 0.07 0.43 -0.23 -0.03 -0.19 0.11 -0.08 -0.22 0.25 10 1 -0.07 0.43 0.23 0.03 -0.19 -0.11 -0.08 0.22 0.25 11 1 -0.22 0.01 0.34 -0.03 -0.03 0.00 -0.23 -0.02 0.46 12 1 -0.12 -0.14 0.07 -0.15 -0.43 0.15 -0.08 -0.08 0.05 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.06 0.01 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.01 16 1 0.00 0.07 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.07 0.03 -0.02 18 1 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.07 -0.03 -0.02 19 1 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 0.08 -0.15 -0.08 0.17 -0.38 -0.10 -0.01 0.03 0.02 23 1 -0.08 -0.15 0.08 -0.17 -0.38 0.10 -0.01 -0.03 0.02 49 50 51 A A A Frequencies -- 1501.6214 1615.4746 1673.0207 Red. masses -- 5.9793 8.5328 8.5547 Frc consts -- 7.9436 13.1203 14.1078 IR Inten -- 16.7712 12.4986 4.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.03 -0.02 0.02 0.04 0.01 -0.04 2 6 -0.15 -0.08 0.15 0.15 0.15 -0.26 -0.17 -0.16 0.34 3 6 0.05 0.05 -0.13 -0.08 -0.26 0.23 0.14 0.20 -0.33 4 6 0.05 -0.05 -0.13 -0.08 0.26 0.23 -0.14 0.20 0.33 5 6 -0.15 0.08 0.15 0.15 -0.14 -0.26 0.17 -0.16 -0.34 6 6 0.03 -0.01 -0.02 -0.03 0.02 0.02 -0.04 0.01 0.04 7 1 0.10 -0.11 -0.04 -0.14 0.11 0.04 0.14 -0.09 -0.03 8 1 0.14 -0.06 -0.02 -0.01 0.13 -0.01 0.08 -0.16 -0.04 9 1 0.10 0.09 -0.12 -0.10 -0.06 0.12 0.04 -0.29 0.02 10 1 0.10 -0.09 -0.12 -0.10 0.06 0.12 -0.04 -0.29 -0.02 11 1 0.14 0.06 -0.02 -0.01 -0.12 -0.01 -0.08 -0.16 0.04 12 1 0.10 0.11 -0.04 -0.14 -0.11 0.04 -0.14 -0.09 0.03 13 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 14 6 0.06 0.38 0.02 -0.01 0.32 -0.02 -0.01 0.00 0.00 15 6 0.06 -0.38 0.02 -0.01 -0.32 -0.02 0.01 0.00 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.37 0.14 0.05 -0.11 0.11 0.19 0.03 -0.01 0.03 18 1 -0.37 -0.15 0.05 -0.11 -0.11 0.19 -0.03 -0.01 -0.03 19 1 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.09 -0.13 -0.10 -0.06 0.10 0.08 0.02 -0.05 -0.06 23 1 0.09 0.13 -0.10 -0.06 -0.10 0.08 -0.02 -0.05 0.06 52 53 54 A A A Frequencies -- 2651.8101 2660.8041 2674.2264 Red. masses -- 1.0782 1.0956 1.0892 Frc consts -- 4.4673 4.5699 4.5893 IR Inten -- 1.6589 26.1349 71.3676 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 0.00 0.00 0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 0.05 7 1 -0.01 0.17 -0.43 0.00 0.00 0.00 -0.01 0.17 -0.42 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.01 0.16 0.43 0.00 0.00 0.00 -0.01 -0.17 -0.43 13 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.06 0.00 0.75 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.63 0.00 0.17 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.48 -0.18 -0.15 0.00 0.00 0.00 -0.48 -0.18 -0.15 23 1 0.47 -0.18 0.15 0.00 0.00 0.00 -0.49 0.19 -0.16 55 56 57 A A A Frequencies -- 2698.8683 2736.2062 2737.8858 Red. masses -- 1.0401 1.0547 1.0470 Frc consts -- 4.4635 4.6523 4.6240 IR Inten -- 25.6064 3.5213 41.0980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.03 0.02 -0.02 2 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.03 -0.02 -0.03 7 1 0.00 0.00 0.00 0.04 -0.18 0.49 0.04 -0.17 0.48 8 1 0.00 0.00 0.00 -0.03 0.20 -0.02 -0.02 0.14 -0.02 9 1 0.00 0.00 0.01 0.02 -0.02 -0.03 0.00 0.00 0.01 10 1 0.00 0.00 0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.03 0.19 0.02 -0.02 -0.16 -0.02 12 1 0.00 0.00 0.00 -0.04 -0.17 -0.46 0.05 0.18 0.50 13 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.00 18 1 0.01 0.02 -0.02 -0.01 -0.03 0.02 0.00 0.00 0.00 19 1 0.72 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.40 -0.14 -0.16 -0.39 -0.14 -0.15 23 1 0.00 0.00 0.00 0.38 -0.13 0.15 -0.41 0.14 -0.16 58 59 60 A A A Frequencies -- 2739.6059 2743.7026 2753.0976 Red. masses -- 1.0682 1.0698 1.0753 Frc consts -- 4.7239 4.7447 4.8021 IR Inten -- 46.2886 17.2110 212.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 -0.01 0.00 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.01 0.00 6 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 7 1 -0.01 0.05 -0.15 -0.01 0.04 -0.12 0.00 0.01 -0.02 8 1 -0.09 0.61 -0.07 -0.10 0.64 -0.08 -0.03 0.19 -0.02 9 1 0.09 -0.09 -0.14 0.08 -0.09 -0.14 0.01 -0.01 -0.01 10 1 -0.09 -0.09 0.14 0.08 0.09 -0.14 -0.01 -0.01 0.01 11 1 0.09 0.61 0.07 -0.10 -0.64 -0.08 0.03 0.18 0.02 12 1 0.01 0.06 0.16 -0.01 -0.04 -0.12 0.00 0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.03 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.04 0.03 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.07 -0.12 -0.11 -0.05 0.08 0.07 -0.25 0.46 0.42 18 1 -0.07 -0.13 0.11 -0.05 -0.08 0.07 0.26 0.47 -0.42 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.11 0.04 0.04 0.08 0.02 0.03 0.00 0.00 0.00 23 1 -0.12 0.04 -0.05 0.08 -0.03 0.03 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2759.0402 2761.2980 2769.4013 Red. masses -- 1.0707 1.0850 1.0790 Frc consts -- 4.8022 4.8744 4.8757 IR Inten -- 52.8186 198.5734 34.0942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.02 -0.03 -0.04 0.01 -0.01 -0.02 0.02 -0.02 -0.04 4 6 -0.02 -0.03 0.04 0.01 0.01 -0.02 0.02 0.02 -0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.04 8 1 -0.03 0.18 -0.02 0.01 -0.05 0.01 -0.03 0.20 -0.02 9 1 -0.31 0.32 0.51 -0.11 0.12 0.18 -0.29 0.31 0.48 10 1 0.31 0.33 -0.51 -0.11 -0.12 0.18 -0.29 -0.31 0.47 11 1 0.03 0.19 0.02 0.01 0.05 0.01 -0.03 -0.20 -0.03 12 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.02 0.04 -0.03 -0.01 -0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 17 1 0.02 -0.03 -0.02 -0.25 0.45 0.41 0.08 -0.15 -0.14 18 1 -0.01 -0.03 0.02 -0.24 -0.45 0.41 0.08 0.15 -0.14 19 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 925.078021672.040391822.83930 X 0.99933 0.00006 -0.03649 Y -0.00006 1.00000 -0.00013 Z 0.03649 0.00013 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09363 0.05180 0.04752 Rotational constants (GHZ): 1.95091 1.07936 0.99007 1 imaginary frequencies ignored. Zero-point vibrational energy 470107.2 (Joules/Mol) 112.35831 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.98 216.76 217.81 289.09 293.63 (Kelvin) 307.19 338.09 503.50 661.58 751.54 771.16 810.07 998.40 1101.65 1129.30 1142.19 1180.82 1242.04 1261.75 1322.81 1364.80 1377.91 1399.24 1426.96 1432.41 1453.78 1485.28 1502.42 1505.90 1521.32 1576.47 1592.92 1638.98 1645.11 1678.68 1687.00 1713.05 1720.85 1736.89 1824.10 1838.79 1851.68 1854.23 1873.96 1880.33 1938.72 2021.91 2160.50 2324.30 2407.10 3815.36 3828.30 3847.61 3883.06 3936.79 3939.20 3941.68 3947.57 3961.09 3969.64 3972.89 3984.55 Zero-point correction= 0.179054 (Hartree/Particle) Thermal correction to Energy= 0.188614 Thermal correction to Enthalpy= 0.189558 Thermal correction to Gibbs Free Energy= 0.144291 Sum of electronic and zero-point Energies= 0.170570 Sum of electronic and thermal Energies= 0.180130 Sum of electronic and thermal Enthalpies= 0.181074 Sum of electronic and thermal Free Energies= 0.135806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.357 37.654 95.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.424 Vibrational 116.580 31.692 24.883 Vibration 1 0.596 1.976 4.633 Vibration 2 0.618 1.902 2.664 Vibration 3 0.619 1.901 2.655 Vibration 4 0.638 1.839 2.125 Vibration 5 0.640 1.834 2.096 Vibration 6 0.644 1.820 2.013 Vibration 7 0.655 1.787 1.841 Vibration 8 0.727 1.575 1.166 Vibration 9 0.818 1.339 0.767 Vibration 10 0.877 1.201 0.605 Vibration 11 0.891 1.170 0.574 Vibration 12 0.919 1.111 0.518 Q Log10(Q) Ln(Q) Total Bot 0.427658D-66 -66.368903 -152.820047 Total V=0 0.977715D+16 15.990212 36.818824 Vib (Bot) 0.965127D-80 -80.015416 -184.242303 Vib (Bot) 1 0.376408D+01 0.575658 1.325502 Vib (Bot) 2 0.134565D+01 0.128932 0.296878 Vib (Bot) 3 0.133887D+01 0.126739 0.291827 Vib (Bot) 4 0.992032D+00 -0.003474 -0.008000 Vib (Bot) 5 0.975484D+00 -0.010780 -0.024822 Vib (Bot) 6 0.928947D+00 -0.032009 -0.073703 Vib (Bot) 7 0.836324D+00 -0.077625 -0.178739 Vib (Bot) 8 0.527235D+00 -0.277996 -0.640109 Vib (Bot) 9 0.369953D+00 -0.431853 -0.994378 Vib (Bot) 10 0.308350D+00 -0.510955 -1.176518 Vib (Bot) 11 0.296718D+00 -0.527656 -1.214972 Vib (Bot) 12 0.275234D+00 -0.560298 -1.290134 Vib (V=0) 0.220648D+03 2.343700 5.396568 Vib (V=0) 1 0.429714D+01 0.633179 1.457949 Vib (V=0) 2 0.193554D+01 0.286802 0.660386 Vib (V=0) 3 0.192919D+01 0.285375 0.657099 Vib (V=0) 4 0.161091D+01 0.207072 0.476801 Vib (V=0) 5 0.159616D+01 0.203077 0.467601 Vib (V=0) 6 0.155496D+01 0.191720 0.441450 Vib (V=0) 7 0.147439D+01 0.168613 0.388245 Vib (V=0) 8 0.122662D+01 0.088710 0.204262 Vib (V=0) 9 0.112199D+01 0.049987 0.115100 Vib (V=0) 10 0.108744D+01 0.036403 0.083822 Vib (V=0) 11 0.108141D+01 0.033992 0.078269 Vib (V=0) 12 0.107075D+01 0.029687 0.068358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.601081D+06 5.778933 13.306485 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065697 -0.000200392 -0.000100528 2 6 0.001992973 -0.004764876 0.017329759 3 6 -0.000021246 0.000066518 -0.000016978 4 6 0.000021295 -0.000050580 -0.000003886 5 6 -0.003534356 0.004835540 0.016942743 6 6 -0.000048892 0.000086725 -0.000105100 7 1 0.000076441 0.000108314 0.000023160 8 1 -0.000010830 -0.000003417 -0.000009557 9 1 0.000004535 -0.000014790 0.000003307 10 1 -0.000022357 0.000005438 0.000001057 11 1 0.000012922 -0.000008347 -0.000007203 12 1 0.000049394 0.000001297 0.000038626 13 6 -0.000031946 -0.000005472 0.000004635 14 6 0.003502457 -0.004754204 -0.016957475 15 6 -0.002011899 0.004691411 -0.017255957 16 1 0.000014967 0.000003335 -0.000006734 17 1 0.000010542 -0.000028360 0.000027423 18 1 0.000008445 0.000007462 -0.000021659 19 1 0.000009740 0.000006397 -0.000003268 20 8 0.000001464 -0.000017106 0.000005070 21 8 0.000014163 -0.000002907 0.000012783 22 1 0.000034188 0.000043027 0.000056861 23 1 -0.000006302 -0.000005014 0.000042921 ------------------------------------------------------------------- Cartesian Forces: Max 0.017329759 RMS 0.004334388 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018102227 RMS 0.002299465 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00106 0.00553 0.00577 0.00964 0.01220 Eigenvalues --- 0.01240 0.01934 0.02173 0.02238 0.02664 Eigenvalues --- 0.02825 0.02918 0.03056 0.03394 0.03755 Eigenvalues --- 0.04280 0.05625 0.05680 0.06858 0.07106 Eigenvalues --- 0.07246 0.07636 0.07889 0.08830 0.08872 Eigenvalues --- 0.09190 0.09634 0.10033 0.10270 0.10542 Eigenvalues --- 0.10646 0.13066 0.14389 0.16263 0.18869 Eigenvalues --- 0.21936 0.23889 0.24864 0.24947 0.25120 Eigenvalues --- 0.25230 0.25275 0.25975 0.26478 0.26963 Eigenvalues --- 0.27355 0.27930 0.28043 0.30168 0.32803 Eigenvalues --- 0.33139 0.33650 0.35878 0.37749 0.40237 Eigenvalues --- 0.42395 0.46468 0.58269 0.60402 0.66605 Eigenvalues --- 0.791741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 55.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032945 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85154 -0.00012 0.00000 0.00005 0.00005 2.85159 R2 2.91328 0.00000 0.00000 0.00036 0.00036 2.91364 R3 2.09033 0.00035 0.00000 -0.00054 -0.00054 2.08979 R4 2.10109 0.00003 0.00000 0.00010 0.00010 2.10119 R5 2.58729 -0.00007 0.00000 0.00003 0.00003 2.58733 R6 2.05971 0.00000 0.00000 -0.00001 -0.00001 2.05970 R7 4.15309 0.01688 0.00000 0.00000 0.00000 4.15309 R8 2.70290 -0.00003 0.00000 -0.00015 -0.00015 2.70275 R9 2.05261 0.00000 0.00000 0.00003 0.00003 2.05263 R10 2.58715 0.00007 0.00000 0.00001 0.00001 2.58716 R11 2.05267 -0.00001 0.00000 0.00000 0.00000 2.05266 R12 2.85161 0.00000 0.00000 -0.00014 -0.00014 2.85147 R13 2.05966 -0.00001 0.00000 -0.00003 -0.00003 2.05963 R14 4.15740 0.01810 0.00000 0.00000 0.00000 4.15740 R15 2.09009 -0.00006 0.00000 -0.00029 -0.00029 2.08980 R16 2.10102 0.00004 0.00000 0.00017 0.00017 2.10119 R17 4.27933 0.00069 0.00000 -0.00063 -0.00063 4.27870 R18 2.07441 0.00000 0.00000 0.00002 0.00002 2.07442 R19 2.07330 0.00001 0.00000 0.00004 0.00004 2.07334 R20 2.74799 0.00001 0.00000 -0.00001 -0.00001 2.74798 R21 2.74791 0.00001 0.00000 -0.00003 -0.00003 2.74788 R22 2.60497 0.00008 0.00000 0.00011 0.00011 2.60508 R23 2.02463 -0.00002 0.00000 -0.00009 -0.00009 2.02455 R24 2.66708 -0.00001 0.00000 -0.00013 -0.00013 2.66694 R25 2.02470 0.00017 0.00000 -0.00004 -0.00004 2.02467 R26 2.66714 0.00000 0.00000 0.00007 0.00007 2.66720 A1 1.97608 0.00013 0.00000 -0.00009 -0.00009 1.97599 A2 1.94091 0.00058 0.00000 -0.00023 -0.00023 1.94068 A3 1.87288 -0.00049 0.00000 -0.00037 -0.00037 1.87251 A4 1.92627 -0.00041 0.00000 -0.00007 -0.00007 1.92620 A5 1.90547 0.00023 0.00000 -0.00039 -0.00039 1.90508 A6 1.83576 -0.00007 0.00000 0.00124 0.00124 1.83701 A7 2.11375 0.00003 0.00000 0.00011 0.00011 2.11387 A8 2.01192 -0.00004 0.00000 -0.00011 -0.00011 2.01181 A9 2.10599 0.00004 0.00000 0.00011 0.00011 2.10610 A10 2.06595 -0.00010 0.00000 0.00001 0.00001 2.06597 A11 2.12119 0.00003 0.00000 -0.00016 -0.00016 2.12103 A12 2.07726 0.00006 0.00000 0.00018 0.00018 2.07744 A13 2.06602 0.00010 0.00000 0.00006 0.00006 2.06608 A14 2.07716 -0.00003 0.00000 0.00020 0.00020 2.07737 A15 2.12127 -0.00006 0.00000 -0.00024 -0.00024 2.12103 A16 2.11412 -0.00005 0.00000 0.00003 0.00003 2.11415 A17 2.10631 -0.00001 0.00000 -0.00008 -0.00008 2.10623 A18 2.01173 0.00004 0.00000 0.00010 0.00010 2.01184 A19 1.97603 -0.00012 0.00000 -0.00002 -0.00002 1.97602 A20 1.92621 -0.00003 0.00000 -0.00001 -0.00001 1.92620 A21 1.90538 0.00009 0.00000 -0.00031 -0.00031 1.90507 A22 1.94045 0.00010 0.00000 0.00016 0.00016 1.94061 A23 1.87255 -0.00002 0.00000 0.00001 0.00001 1.87257 A24 1.83683 -0.00001 0.00000 0.00016 0.00016 1.83699 A25 1.69794 0.00293 0.00000 0.00076 0.00076 1.69871 A26 2.03118 -0.00001 0.00000 -0.00022 -0.00022 2.03096 A27 1.89577 0.00000 0.00000 0.00010 0.00010 1.89586 A28 1.89596 0.00000 0.00000 0.00001 0.00001 1.89597 A29 1.88781 0.00001 0.00000 0.00000 0.00000 1.88781 A30 1.88774 0.00000 0.00000 0.00007 0.00007 1.88781 A31 1.85804 0.00002 0.00000 0.00006 0.00006 1.85810 A32 2.33994 -0.00002 0.00000 -0.00028 -0.00028 2.33966 A33 1.91451 -0.00001 0.00000 0.00006 0.00006 1.91457 A34 1.95132 0.00003 0.00000 0.00040 0.00040 1.95172 A35 2.33917 0.00004 0.00000 0.00000 0.00000 2.33918 A36 1.91447 0.00000 0.00000 -0.00007 -0.00007 1.91440 A37 1.95161 -0.00001 0.00000 -0.00012 -0.00012 1.95149 A38 1.83955 0.00111 0.00000 -0.00069 -0.00069 1.83886 A39 1.86501 0.00001 0.00000 0.00001 0.00001 1.86502 A40 1.86500 -0.00001 0.00000 0.00001 0.00001 1.86501 D1 0.53046 -0.00013 0.00000 -0.00034 -0.00034 0.53011 D2 -2.94842 -0.00004 0.00000 0.00002 0.00002 -2.94840 D3 2.71103 -0.00012 0.00000 -0.00069 -0.00069 2.71033 D4 -0.76785 -0.00002 0.00000 -0.00033 -0.00033 -0.76818 D5 -1.57328 -0.00017 0.00000 0.00046 0.00046 -1.57282 D6 1.23103 -0.00007 0.00000 0.00082 0.00082 1.23185 D7 -0.00093 0.00024 0.00000 0.00026 0.00026 -0.00067 D8 2.18684 0.00026 0.00000 0.00045 0.00045 2.18730 D9 -2.08555 0.00028 0.00000 0.00047 0.00047 -2.08509 D10 -2.18939 -0.00031 0.00000 0.00069 0.00069 -2.18870 D11 -0.00162 -0.00029 0.00000 0.00089 0.00089 -0.00073 D12 2.00917 -0.00027 0.00000 0.00090 0.00090 2.01007 D13 2.08420 -0.00013 0.00000 -0.00054 -0.00054 2.08366 D14 -2.01121 -0.00012 0.00000 -0.00035 -0.00035 -2.01156 D15 -0.00042 -0.00009 0.00000 -0.00033 -0.00033 -0.00076 D16 -0.55252 -0.00121 0.00000 0.00029 0.00029 -0.55223 D17 1.65574 -0.00091 0.00000 -0.00006 -0.00006 1.65569 D18 -2.57440 -0.00088 0.00000 0.00014 0.00014 -2.57426 D19 -0.55642 -0.00001 0.00000 0.00023 0.00023 -0.55619 D20 2.79429 0.00005 0.00000 0.00001 0.00001 2.79431 D21 2.94050 -0.00010 0.00000 -0.00011 -0.00011 2.94038 D22 0.00802 -0.00004 0.00000 -0.00033 -0.00033 0.00770 D23 0.00044 0.00009 0.00000 -0.00007 -0.00007 0.00038 D24 -2.93769 0.00004 0.00000 -0.00017 -0.00017 -2.93786 D25 2.93829 0.00003 0.00000 0.00010 0.00010 2.93839 D26 0.00015 -0.00002 0.00000 0.00000 0.00000 0.00015 D27 0.55528 0.00001 0.00000 0.00002 0.00002 0.55530 D28 -2.94001 -0.00007 0.00000 0.00024 0.00024 -2.93977 D29 -2.79515 0.00006 0.00000 0.00018 0.00018 -2.79497 D30 -0.00726 -0.00002 0.00000 0.00040 0.00040 -0.00686 D31 -0.52878 -0.00015 0.00000 -0.00010 -0.00010 -0.52887 D32 -2.70887 -0.00009 0.00000 -0.00020 -0.00020 -2.70907 D33 1.57459 -0.00012 0.00000 -0.00048 -0.00048 1.57411 D34 2.94847 -0.00007 0.00000 -0.00027 -0.00027 2.94820 D35 0.76837 -0.00001 0.00000 -0.00038 -0.00038 0.76800 D36 -1.23135 -0.00004 0.00000 -0.00066 -0.00066 -1.23201 D37 -0.51907 -0.00127 0.00000 -0.00022 -0.00022 -0.51929 D38 -1.92606 0.00000 0.00000 -0.00052 -0.00052 -1.92657 D39 2.13788 0.00001 0.00000 -0.00031 -0.00031 2.13757 D40 0.11267 0.00000 0.00000 -0.00043 -0.00043 0.11224 D41 1.92551 0.00002 0.00000 0.00067 0.00067 1.92618 D42 -2.13836 0.00000 0.00000 0.00046 0.00046 -2.13790 D43 -0.11309 0.00002 0.00000 0.00053 0.00053 -0.11257 D44 0.00057 -0.00002 0.00000 0.00140 0.00140 0.00197 D45 2.67959 0.00004 0.00000 0.00082 0.00082 2.68041 D46 -2.67975 -0.00004 0.00000 0.00075 0.00075 -2.67900 D47 -0.00073 0.00003 0.00000 0.00017 0.00017 -0.00056 D48 -0.07110 -0.00002 0.00000 0.00017 0.00017 -0.07093 D49 -2.86106 -0.00001 0.00000 -0.00015 -0.00015 -2.86121 D50 -1.11215 0.00018 0.00000 -0.00050 -0.00050 -1.11265 D51 2.49910 0.00011 0.00000 0.00008 0.00008 2.49918 D52 0.07225 -0.00003 0.00000 -0.00044 -0.00044 0.07182 D53 2.86093 0.00003 0.00000 -0.00085 -0.00085 2.86009 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-2.295965D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5416 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1062 -DE/DX = 0.0004 ! ! R4 R(1,22) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.09 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1977 -DE/DX = 0.0169 ! ! R8 R(3,4) 1.4303 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0862 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3691 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.0862 -DE/DX = 0.0 ! ! R12 R(5,6) 1.509 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0899 -DE/DX = 0.0 ! ! R14 R(5,14) 2.2 -DE/DX = 0.0181 ! ! R15 R(6,12) 1.106 -DE/DX = -0.0001 ! ! R16 R(6,23) 1.1118 -DE/DX = 0.0 ! ! R17 R(7,18) 2.2645 -DE/DX = 0.0007 ! ! R18 R(13,16) 1.0977 -DE/DX = 0.0 ! ! R19 R(13,19) 1.0971 -DE/DX = 0.0 ! ! R20 R(13,20) 1.4542 -DE/DX = 0.0 ! ! R21 R(13,21) 1.4541 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3785 -DE/DX = 0.0001 ! ! R23 R(14,17) 1.0714 -DE/DX = 0.0 ! ! R24 R(14,20) 1.4114 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0714 -DE/DX = 0.0002 ! ! R26 R(15,21) 1.4114 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2212 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 111.2059 -DE/DX = 0.0006 ! ! A3 A(2,1,22) 107.3083 -DE/DX = -0.0005 ! ! A4 A(6,1,7) 110.3669 -DE/DX = -0.0004 ! ! A5 A(6,1,22) 109.1754 -DE/DX = 0.0002 ! ! A6 A(7,1,22) 105.1815 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 121.1091 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2746 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.6642 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.3703 -DE/DX = -0.0001 ! ! A11 A(2,3,9) 121.5354 -DE/DX = 0.0 ! ! A12 A(4,3,9) 119.0181 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 118.3743 -DE/DX = 0.0001 ! ! A14 A(3,4,10) 119.0127 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.5398 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 121.1301 -DE/DX = -0.0001 ! ! A17 A(4,5,11) 120.6825 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.2638 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.2183 -DE/DX = -0.0001 ! ! A20 A(1,6,12) 110.3638 -DE/DX = 0.0 ! ! A21 A(1,6,23) 109.1703 -DE/DX = 0.0001 ! ! A22 A(5,6,12) 111.1798 -DE/DX = 0.0001 ! ! A23 A(5,6,23) 107.2895 -DE/DX = 0.0 ! ! A24 A(12,6,23) 105.2424 -DE/DX = 0.0 ! ! A25 A(1,7,18) 97.285 -DE/DX = 0.0029 ! ! A26 A(16,13,19) 116.3778 -DE/DX = 0.0 ! ! A27 A(16,13,20) 108.6194 -DE/DX = 0.0 ! ! A28 A(16,13,21) 108.6306 -DE/DX = 0.0 ! ! A29 A(19,13,20) 108.1637 -DE/DX = 0.0 ! ! A30 A(19,13,21) 108.1594 -DE/DX = 0.0 ! ! A31 A(20,13,21) 106.458 -DE/DX = 0.0 ! ! A32 A(15,14,17) 134.0686 -DE/DX = 0.0 ! ! A33 A(15,14,20) 109.6931 -DE/DX = 0.0 ! ! A34 A(17,14,20) 111.8022 -DE/DX = 0.0 ! ! A35 A(14,15,18) 134.0248 -DE/DX = 0.0 ! ! A36 A(14,15,21) 109.6909 -DE/DX = 0.0 ! ! A37 A(18,15,21) 111.8192 -DE/DX = 0.0 ! ! A38 A(7,18,15) 105.3986 -DE/DX = 0.0011 ! ! A39 A(13,20,14) 106.8573 -DE/DX = 0.0 ! ! A40 A(13,21,15) 106.8567 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.3929 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) -168.9322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 155.3303 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -43.9948 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -90.1422 -DE/DX = -0.0002 ! ! D6 D(22,1,2,8) 70.5327 -DE/DX = -0.0001 ! ! D7 D(2,1,6,5) -0.0533 -DE/DX = 0.0002 ! ! D8 D(2,1,6,12) 125.2968 -DE/DX = 0.0003 ! ! D9 D(2,1,6,23) -119.4934 -DE/DX = 0.0003 ! ! D10 D(7,1,6,5) -125.4427 -DE/DX = -0.0003 ! ! D11 D(7,1,6,12) -0.0927 -DE/DX = -0.0003 ! ! D12 D(7,1,6,23) 115.1171 -DE/DX = -0.0003 ! ! D13 D(22,1,6,5) 119.416 -DE/DX = -0.0001 ! ! D14 D(22,1,6,12) -115.2339 -DE/DX = -0.0001 ! ! D15 D(22,1,6,23) -0.0241 -DE/DX = -0.0001 ! ! D16 D(2,1,7,18) -31.6569 -DE/DX = -0.0012 ! ! D17 D(6,1,7,18) 94.8672 -DE/DX = -0.0009 ! ! D18 D(22,1,7,18) -147.5023 -DE/DX = -0.0009 ! ! D19 D(1,2,3,4) -31.8805 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 160.1013 -DE/DX = 0.0001 ! ! D21 D(8,2,3,4) 168.478 -DE/DX = -0.0001 ! ! D22 D(8,2,3,9) 0.4598 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.0254 -DE/DX = 0.0001 ! ! D24 D(2,3,4,10) -168.3175 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 168.3515 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 0.0086 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 31.8152 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -168.4503 -DE/DX = -0.0001 ! ! D29 D(10,4,5,6) -160.1505 -DE/DX = 0.0001 ! ! D30 D(10,4,5,11) -0.4159 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.2967 -DE/DX = -0.0002 ! ! D32 D(4,5,6,12) -155.2069 -DE/DX = -0.0001 ! ! D33 D(4,5,6,23) 90.2174 -DE/DX = -0.0001 ! ! D34 D(11,5,6,1) 168.9348 -DE/DX = -0.0001 ! ! D35 D(11,5,6,12) 44.0246 -DE/DX = 0.0 ! ! D36 D(11,5,6,23) -70.5511 -DE/DX = 0.0 ! ! D37 D(1,7,18,15) -29.7407 -DE/DX = -0.0013 ! ! D38 D(16,13,20,14) -110.355 -DE/DX = 0.0 ! ! D39 D(19,13,20,14) 122.4918 -DE/DX = 0.0 ! ! D40 D(21,13,20,14) 6.4555 -DE/DX = 0.0 ! ! D41 D(16,13,21,15) 110.3234 -DE/DX = 0.0 ! ! D42 D(19,13,21,15) -122.5188 -DE/DX = 0.0 ! ! D43 D(20,13,21,15) -6.4797 -DE/DX = 0.0 ! ! D44 D(17,14,15,18) 0.0327 -DE/DX = 0.0 ! ! D45 D(17,14,15,21) 153.5294 -DE/DX = 0.0 ! ! D46 D(20,14,15,18) -153.5382 -DE/DX = 0.0 ! ! D47 D(20,14,15,21) -0.0416 -DE/DX = 0.0 ! ! D48 D(15,14,20,13) -4.074 -DE/DX = 0.0 ! ! D49 D(17,14,20,13) -163.9266 -DE/DX = 0.0 ! ! D50 D(14,15,18,7) -63.7214 -DE/DX = 0.0002 ! ! D51 D(21,15,18,7) 143.1878 -DE/DX = 0.0001 ! ! D52 D(14,15,21,13) 4.1398 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:34:07 2017.