Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3292. 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 12-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\exo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.42415 1.09907 0. C 0.30908 0.39928 -1.35549 C 0.30904 1.80007 -1.35491 H -2.4659 1.09901 -0.34756 H 0.56932 -0.31663 -2.11178 H 0.56931 2.51652 -2.11069 H -1.28188 1.09879 -1.26062 O -0.75963 -0.06572 -0.55772 O -0.75999 2.26436 -0.55711 C 2.03188 -0.25553 -0.25847 H 1.87271 -1.32937 -0.35196 C 2.9608 0.39676 -1.06179 H 3.55552 -0.14777 -1.78828 C 2.9605 1.80313 -1.06106 H 3.555 2.34869 -1.78695 C 2.0312 2.45417 -0.25711 H 1.87165 3.52807 -0.3493 C 1.6405 0.32805 1.07519 C 1.64031 1.869 1.07602 H 0.64902 -0.06208 1.3814 H 2.35896 -0.04409 1.83525 H 0.64887 2.25856 1.38307 H 2.35896 2.24047 1.83624 Add virtual bond connecting atoms C10 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.2686 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3906 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4064 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3906 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.5075 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.541 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 77.9887 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2069 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.206 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 64.3373 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 64.3881 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6747 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8546 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 109.2067 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.7647 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 111.213 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 87.8229 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 102.6135 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.847 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.2068 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 107.7704 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 111.212 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 87.83 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 102.6154 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 107.4019 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 107.4002 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 98.0282 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 95.6177 calculate D2E/DX2 analytically ! ! A23 A(2,10,18) 97.2254 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 120.6849 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 114.8042 calculate D2E/DX2 analytically ! ! A26 A(12,10,18) 120.1941 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.1565 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 117.9459 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1438 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.1453 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 117.9443 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.1562 calculate D2E/DX2 analytically ! ! A33 A(3,16,14) 95.6188 calculate D2E/DX2 analytically ! ! A34 A(3,16,17) 98.0313 calculate D2E/DX2 analytically ! ! A35 A(3,16,19) 97.243 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 120.6882 calculate D2E/DX2 analytically ! ! A37 A(14,16,19) 120.1866 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 114.7995 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 112.8077 calculate D2E/DX2 analytically ! ! A40 A(10,18,20) 109.8973 calculate D2E/DX2 analytically ! ! A41 A(10,18,21) 107.9343 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 110.5884 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.5687 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 105.7675 calculate D2E/DX2 analytically ! ! A45 A(16,19,18) 112.8098 calculate D2E/DX2 analytically ! ! A46 A(16,19,22) 109.9033 calculate D2E/DX2 analytically ! ! A47 A(16,19,23) 107.9299 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 110.5888 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.567 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 105.7648 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) 119.4442 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 53.09 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 3.2217 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) -119.4565 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -53.0727 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -3.2334 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0029 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 145.721 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,16) -103.5151 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -145.7436 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -0.0198 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) 110.7441 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,6) 103.4975 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,9) -110.7786 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,16) -0.0147 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -2.0244 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -155.2952 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) 112.1201 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) 179.6258 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,12) -58.252 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,18) 63.2061 calculate D2E/DX2 analytically ! ! D22 D(5,2,10,11) -46.8249 calculate D2E/DX2 analytically ! ! D23 D(5,2,10,12) 75.2973 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,18) -163.2447 calculate D2E/DX2 analytically ! ! D25 D(8,2,10,11) 64.4317 calculate D2E/DX2 analytically ! ! D26 D(8,2,10,12) -173.4461 calculate D2E/DX2 analytically ! ! D27 D(8,2,10,18) -51.9881 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) 2.0558 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) 155.3108 calculate D2E/DX2 analytically ! ! D30 D(16,3,9,1) -112.0961 calculate D2E/DX2 analytically ! ! D31 D(2,3,16,14) 58.2776 calculate D2E/DX2 analytically ! ! D32 D(2,3,16,17) -179.5958 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,19) -63.1764 calculate D2E/DX2 analytically ! ! D34 D(6,3,16,14) -75.2677 calculate D2E/DX2 analytically ! ! D35 D(6,3,16,17) 46.8589 calculate D2E/DX2 analytically ! ! D36 D(6,3,16,19) 163.2783 calculate D2E/DX2 analytically ! ! D37 D(9,3,16,14) 173.475 calculate D2E/DX2 analytically ! ! D38 D(9,3,16,17) -64.3984 calculate D2E/DX2 analytically ! ! D39 D(9,3,16,19) 52.021 calculate D2E/DX2 analytically ! ! D40 D(2,10,12,13) -103.6028 calculate D2E/DX2 analytically ! ! D41 D(2,10,12,14) 66.4631 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -0.8028 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 169.2632 calculate D2E/DX2 analytically ! ! D44 D(18,10,12,13) 154.6583 calculate D2E/DX2 analytically ! ! D45 D(18,10,12,14) -35.2758 calculate D2E/DX2 analytically ! ! D46 D(2,10,18,19) -67.2342 calculate D2E/DX2 analytically ! ! D47 D(2,10,18,20) 56.6766 calculate D2E/DX2 analytically ! ! D48 D(2,10,18,21) 171.5672 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,19) -169.5721 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,20) -45.6613 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,21) 69.2294 calculate D2E/DX2 analytically ! ! D52 D(12,10,18,19) 33.5979 calculate D2E/DX2 analytically ! ! D53 D(12,10,18,20) 157.5087 calculate D2E/DX2 analytically ! ! D54 D(12,10,18,21) -87.6006 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -170.1724 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) -0.0048 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) -0.0019 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 170.1658 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,3) -66.4697 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -169.2751 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,19) 35.289 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,3) 103.5936 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 0.7882 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,19) -154.6478 calculate D2E/DX2 analytically ! ! D65 D(3,16,19,18) 67.2199 calculate D2E/DX2 analytically ! ! D66 D(3,16,19,22) -56.6973 calculate D2E/DX2 analytically ! ! D67 D(3,16,19,23) -171.5854 calculate D2E/DX2 analytically ! ! D68 D(14,16,19,18) -33.6226 calculate D2E/DX2 analytically ! ! D69 D(14,16,19,22) -157.5399 calculate D2E/DX2 analytically ! ! D70 D(14,16,19,23) 87.572 calculate D2E/DX2 analytically ! ! D71 D(17,16,19,18) 169.5691 calculate D2E/DX2 analytically ! ! D72 D(17,16,19,22) 45.6519 calculate D2E/DX2 analytically ! ! D73 D(17,16,19,23) -69.2362 calculate D2E/DX2 analytically ! ! D74 D(10,18,19,16) 0.0148 calculate D2E/DX2 analytically ! ! D75 D(10,18,19,22) 123.5533 calculate D2E/DX2 analytically ! ! D76 D(10,18,19,23) -120.2449 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,16) -123.5141 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) 0.0244 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) 116.2261 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,16) 120.28 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) -116.1814 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) 0.0203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424149 1.099071 0.000000 2 6 0 0.309081 0.399281 -1.355490 3 6 0 0.309041 1.800071 -1.354910 4 1 0 -2.465899 1.099011 -0.347560 5 1 0 0.569321 -0.316629 -2.111780 6 1 0 0.569311 2.516521 -2.110690 7 1 0 -1.281879 1.098791 -1.260620 8 8 0 -0.759629 -0.065719 -0.557720 9 8 0 -0.759989 2.264361 -0.557110 10 6 0 2.031881 -0.255529 -0.258470 11 1 0 1.872711 -1.329369 -0.351960 12 6 0 2.960801 0.396761 -1.061790 13 1 0 3.555521 -0.147769 -1.788280 14 6 0 2.960501 1.803131 -1.061060 15 1 0 3.555001 2.348691 -1.786950 16 6 0 2.031201 2.454171 -0.257110 17 1 0 1.871651 3.528071 -0.349300 18 6 0 1.640501 0.328051 1.075190 19 6 0 1.640311 1.869001 1.076020 20 1 0 0.649021 -0.062079 1.381400 21 1 0 2.358961 -0.044089 1.835250 22 1 0 0.648871 2.258561 1.383070 23 1 0 2.358961 2.240471 1.836240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308927 0.000000 3 C 2.308924 1.400790 0.000000 4 H 1.098199 3.034149 3.034227 0.000000 5 H 3.230750 1.073418 2.262966 3.785376 0.000000 6 H 3.230799 2.262908 1.073427 3.785560 2.833150 7 H 1.268623 1.740537 1.741181 1.495186 2.480893 8 O 1.452368 1.412375 2.293194 2.076565 2.060137 9 O 1.452371 2.293217 1.412401 2.076555 3.293262 10 C 3.721007 2.144824 2.897559 4.698164 2.361689 11 H 4.109803 2.537763 3.639281 4.971980 2.412765 12 C 4.566007 2.667936 3.014470 5.518365 2.707505 13 H 5.435961 3.320534 3.810712 6.315666 3.008414 14 C 4.565819 3.014550 2.667695 5.518214 3.363798 15 H 5.435685 3.810821 3.320226 6.315440 4.015437 16 C 3.720463 2.897362 2.144492 4.697717 3.640635 17 H 4.109057 3.639144 2.537516 4.971386 4.425395 18 C 3.338051 2.772356 3.137677 4.413742 3.423422 19 C 3.337892 3.137593 2.772445 4.413663 4.010744 20 H 2.748558 2.796244 3.327248 3.747020 3.503349 21 H 4.357394 3.818299 4.216660 5.417620 4.342365 22 H 2.748584 3.327475 2.796825 3.747189 4.341878 23 H 4.357349 4.216530 3.818319 5.417674 5.032736 6 7 8 9 10 6 H 0.000000 7 H 2.481830 0.000000 8 O 3.293290 1.457016 0.000000 9 O 2.060154 1.458029 2.330080 0.000000 10 C 3.640617 3.717458 2.813913 3.772740 0.000000 11 H 4.425252 4.083266 2.927177 4.459607 1.089591 12 C 3.363450 4.304964 3.782800 4.193675 1.390575 13 H 4.014952 5.023224 4.487932 5.094878 2.161807 14 C 2.707109 4.305079 4.193485 3.782690 2.396783 15 H 3.007876 5.023413 5.094744 4.487623 3.382027 16 C 2.361518 3.717605 3.772127 2.813675 2.709700 17 H 2.412844 4.083706 4.458968 2.926718 3.788080 18 C 4.010820 3.819732 2.929518 3.489420 1.507446 19 C 3.423659 3.819987 3.488834 2.929994 2.539255 20 H 4.341684 3.472213 2.396767 3.339978 2.153810 21 H 5.032893 4.913889 3.930951 4.558528 2.129637 22 H 3.504174 3.473033 3.339583 2.397753 3.305755 23 H 4.342500 4.914234 4.557978 3.931481 3.274875 11 12 13 14 15 11 H 0.000000 12 C 2.160399 0.000000 13 H 2.508195 1.085354 0.000000 14 C 3.390968 1.406370 2.165389 0.000000 15 H 4.291552 2.165401 2.496460 1.085349 0.000000 16 C 3.788046 2.396790 3.382030 1.390607 2.161829 17 H 4.857441 3.391016 4.291606 2.160466 2.508275 18 C 2.199482 2.512886 3.477523 2.912357 3.992511 19 C 3.510371 2.912287 3.992443 2.512837 3.477461 20 H 2.471432 3.394707 4.301390 3.845460 4.928993 21 H 2.583074 2.991555 3.817391 3.487504 4.502915 22 H 4.169095 3.845603 4.929148 3.394823 4.301481 23 H 4.215260 3.487127 4.502509 2.991231 3.817031 16 17 18 19 20 16 C 0.000000 17 H 1.089595 0.000000 18 C 2.539302 3.510375 0.000000 19 C 1.507466 2.199447 1.540950 0.000000 20 H 3.305548 4.168852 1.108602 2.192027 0.000000 21 H 3.275164 4.215455 1.110119 2.180092 1.769237 22 H 2.153901 2.471427 2.192029 1.108598 2.320641 23 H 2.129603 2.583016 2.180076 1.110127 2.903879 21 22 23 21 H 0.000000 22 H 2.903631 0.000000 23 H 2.284560 1.769208 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 -2.342358 -0.000198 0.489918 2 6 0 -0.669766 -0.700107 -0.939665 3 6 0 -0.669781 0.700683 -0.939201 4 1 0 -3.398248 -0.000283 0.188028 5 1 0 -0.442689 -1.416081 -1.706505 6 1 0 -0.442652 1.417069 -1.705652 7 1 0 -2.255090 -0.000583 -0.775699 8 8 0 -1.702742 -1.165037 -0.096098 9 8 0 -1.703075 1.165043 -0.095668 10 6 0 1.099148 -1.354832 0.081388 11 1 0 0.936059 -2.428679 -0.004996 12 6 0 1.992224 -0.702612 -0.761655 13 1 0 2.554761 -1.247205 -1.513295 14 6 0 1.991956 0.703758 -0.761030 15 1 0 2.554299 1.249255 -1.512153 16 6 0 1.098527 1.354869 0.082550 17 1 0 0.935116 2.428761 -0.002698 18 6 0 0.766184 -0.771139 1.430770 19 6 0 0.766030 0.769811 1.431478 20 1 0 -0.211029 -1.161240 1.779875 21 1 0 1.517044 -1.143218 2.158871 22 1 0 -0.211107 1.159400 1.781356 23 1 0 1.517087 1.141342 2.159669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9123745 1.1012505 1.0226009 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 384.7415820904 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=911009. 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) = 0.231734708433 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0062 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 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= 69 RMS=1.23D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.76D-03 Max=4.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.49D-04 Max=9.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.86D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.08D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.02D-05 Max=9.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.85D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.74D-07 Max=4.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=8.71D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 14 RMS=1.95D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.08D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.25506 -1.09011 -1.07845 -0.96211 -0.94898 Alpha occ. eigenvalues -- -0.94590 -0.87028 -0.81270 -0.78397 -0.76851 Alpha occ. eigenvalues -- -0.66789 -0.63498 -0.62987 -0.60258 -0.57738 Alpha occ. eigenvalues -- -0.56834 -0.52821 -0.51801 -0.50896 -0.50772 Alpha occ. eigenvalues -- -0.49802 -0.49163 -0.48451 -0.44488 -0.43376 Alpha occ. eigenvalues -- -0.42160 -0.41608 -0.35125 -0.31308 -0.29035 Alpha virt. eigenvalues -- -0.00528 0.00697 0.02930 0.05654 0.07707 Alpha virt. eigenvalues -- 0.08388 0.12750 0.14018 0.15328 0.15457 Alpha virt. eigenvalues -- 0.16056 0.17857 0.18031 0.18772 0.19097 Alpha virt. eigenvalues -- 0.19113 0.19537 0.20681 0.20958 0.21327 Alpha virt. eigenvalues -- 0.22533 0.22734 0.22946 0.23420 0.24747 Alpha virt. eigenvalues -- 0.25054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166399 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.082241 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081492 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857849 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815295 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.565038 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.378732 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.378985 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.046687 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871405 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.200718 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856738 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.200415 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856765 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.047019 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871365 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261593 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.261500 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829067 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863120 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829085 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.863140 Mulliken charges: 1 1 C -0.166399 2 C -0.082241 3 C -0.081492 4 H 0.142151 5 H 0.184705 6 H 0.184648 7 H 0.434962 8 O -0.378732 9 O -0.378985 10 C -0.046687 11 H 0.128595 12 C -0.200718 13 H 0.143262 14 C -0.200415 15 H 0.143235 16 C -0.047019 17 H 0.128635 18 C -0.261593 19 C -0.261500 20 H 0.170933 21 H 0.136880 22 H 0.170915 23 H 0.136860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.410715 2 C 0.102464 3 C 0.103156 8 O -0.378732 9 O -0.378985 10 C 0.081908 12 C -0.057456 14 C -0.057180 16 C 0.081616 18 C 0.046220 19 C 0.046275 APT charges: 1 1 C -0.166399 2 C -0.082241 3 C -0.081492 4 H 0.142151 5 H 0.184705 6 H 0.184648 7 H 0.434962 8 O -0.378732 9 O -0.378985 10 C -0.046687 11 H 0.128595 12 C -0.200718 13 H 0.143262 14 C -0.200415 15 H 0.143235 16 C -0.047019 17 H 0.128635 18 C -0.261593 19 C -0.261500 20 H 0.170933 21 H 0.136880 22 H 0.170915 23 H 0.136860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410715 2 C 0.102464 3 C 0.103156 8 O -0.378732 9 O -0.378985 10 C 0.081908 12 C -0.057456 14 C -0.057180 16 C 0.081616 18 C 0.046220 19 C 0.046275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5245 Y= -0.0011 Z= -3.7526 Tot= 3.7891 N-N= 3.847415820904D+02 E-N=-6.927650098611D+02 KE=-3.744431836019D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.419 -0.001 86.480 -12.148 0.015 52.030 Calling FoFJK, ICntrl= 100147 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 -0.030038798 0.000109796 0.036688431 2 6 0.041494592 -0.016485591 -0.008208787 3 6 0.041372431 0.016538495 -0.008135270 4 1 -0.006512518 -0.000002125 0.008343644 5 1 0.001865933 -0.000704325 -0.000299213 6 1 0.001853520 0.000708317 -0.000304135 7 1 -0.101420149 0.000008670 -0.070115861 8 8 0.028251799 -0.059741024 0.021980710 9 8 0.028227729 0.059570068 0.021978661 10 6 -0.001487238 -0.000284973 0.002372590 11 1 -0.000258254 -0.000376768 -0.000174254 12 6 0.000314484 0.002052520 -0.001777302 13 1 0.000339941 -0.000053811 -0.000067996 14 6 0.000298149 -0.002042381 -0.001769038 15 1 0.000341017 0.000054171 -0.000070338 16 6 -0.001481910 0.000272474 0.002374164 17 1 -0.000257652 0.000373962 -0.000180274 18 6 0.001936322 0.000413593 -0.001369409 19 6 0.001937503 -0.000409443 -0.001359753 20 1 -0.003087808 0.000962380 -0.000020515 21 1 -0.000301115 -0.000078014 0.000073393 22 1 -0.003086869 -0.000963443 -0.000033528 23 1 -0.000301109 0.000077451 0.000074081 ------------------------------------------------------------------- Cartesian Forces: Max 0.101420149 RMS 0.021341258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083718478 RMS 0.016587011 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11680 -0.08680 -0.00959 -0.00689 0.00118 Eigenvalues --- 0.00263 0.00333 0.01084 0.01203 0.01386 Eigenvalues --- 0.01706 0.02158 0.02321 0.02476 0.02554 Eigenvalues --- 0.02957 0.03078 0.03145 0.03199 0.03298 Eigenvalues --- 0.03853 0.03939 0.04638 0.04687 0.05135 Eigenvalues --- 0.05944 0.05950 0.06621 0.06630 0.07049 Eigenvalues --- 0.07166 0.07353 0.07763 0.09562 0.10289 Eigenvalues --- 0.10434 0.10666 0.12939 0.13915 0.15097 Eigenvalues --- 0.20581 0.22875 0.24206 0.24477 0.25109 Eigenvalues --- 0.25160 0.26131 0.26401 0.26473 0.26818 Eigenvalues --- 0.26999 0.27612 0.30511 0.30873 0.32755 Eigenvalues --- 0.34303 0.34408 0.37514 0.42944 0.43011 Eigenvalues --- 0.48604 0.56289 0.62964 Eigenvectors required to have negative eigenvalues: R11 R8 D6 D3 A4 1 0.38463 0.38451 0.25526 -0.25525 0.23441 A5 A3 A2 A6 D16 1 0.23154 0.17821 0.17794 0.17273 0.16477 RFO step: Lambda0=2.077420875D-02 Lambda=-1.30062856D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02948181 RMS(Int)= 0.00157456 Iteration 2 RMS(Cart)= 0.00148433 RMS(Int)= 0.00043328 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00043327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07530 0.00354 0.00000 0.01147 0.01147 2.08677 R2 2.39735 0.05830 0.00000 0.03727 0.03727 2.43462 R3 2.74458 0.06268 0.00000 0.05036 0.05049 2.79507 R4 2.74458 0.06252 0.00000 -0.02037 -0.02032 2.72426 R5 2.64711 0.03042 0.00000 0.04319 0.04310 2.69021 R6 2.02847 0.00113 0.00000 -0.00015 -0.00015 2.02832 R7 2.66900 0.04114 0.00000 0.02732 0.02738 2.69638 R8 4.05313 -0.00307 0.00000 -0.16859 -0.16859 3.88454 R9 2.02848 0.00114 0.00000 0.00339 0.00339 2.03187 R10 2.66905 0.04103 0.00000 -0.02430 -0.02442 2.64463 R11 4.05250 -0.00307 0.00000 -0.14653 -0.14652 3.90598 R12 2.05903 0.00042 0.00000 0.00095 0.00095 2.05998 R13 2.62781 0.00255 0.00000 0.03995 0.03991 2.66771 R14 2.84866 -0.00072 0.00000 0.00195 0.00199 2.85065 R15 2.05102 0.00026 0.00000 -0.00026 -0.00026 2.05076 R16 2.65765 0.00024 0.00000 -0.04316 -0.04314 2.61452 R17 2.05101 0.00026 0.00000 0.00112 0.00112 2.05213 R18 2.62787 0.00254 0.00000 0.03815 0.03821 2.66608 R19 2.05904 0.00042 0.00000 -0.00006 -0.00006 2.05897 R20 2.84870 -0.00073 0.00000 0.00164 0.00157 2.85027 R21 2.91197 -0.00113 0.00000 -0.00380 -0.00385 2.90812 R22 2.09495 0.00242 0.00000 0.00221 0.00221 2.09716 R23 2.09782 -0.00012 0.00000 -0.00031 -0.00031 2.09751 R24 2.09495 0.00241 0.00000 0.00288 0.00288 2.09782 R25 2.09784 -0.00012 0.00000 -0.00055 -0.00055 2.09728 A1 1.36116 -0.05313 0.00000 -0.08650 -0.08493 1.27623 A2 1.88857 0.03364 0.00000 0.01807 0.01753 1.90610 A3 1.88855 0.03362 0.00000 -0.00542 -0.00591 1.88264 A4 1.12290 0.04617 0.00000 -0.03095 -0.02759 1.09531 A5 1.12378 0.04605 0.00000 0.12402 0.12427 1.24806 A6 1.86182 -0.01331 0.00000 0.00323 0.00273 1.86456 A7 2.30130 0.00163 0.00000 -0.00667 -0.00713 2.29417 A8 1.90602 0.00419 0.00000 -0.01001 -0.01005 1.89596 A9 1.88085 -0.00320 0.00000 0.00762 0.00762 1.88847 A10 1.94103 -0.00128 0.00000 -0.00419 -0.00446 1.93657 A11 1.53280 0.00047 0.00000 0.02410 0.02423 1.55703 A12 1.79094 -0.00665 0.00000 0.00509 0.00492 1.79586 A13 2.30116 0.00162 0.00000 -0.01583 -0.01592 2.28524 A14 1.90602 0.00421 0.00000 0.00413 0.00396 1.90998 A15 1.88095 -0.00321 0.00000 -0.00036 -0.00020 1.88075 A16 1.94101 -0.00129 0.00000 0.00444 0.00441 1.94542 A17 1.53292 0.00047 0.00000 0.01736 0.01738 1.55030 A18 1.79098 -0.00667 0.00000 -0.00557 -0.00525 1.78573 A19 1.87452 0.00335 0.00000 -0.01465 -0.01432 1.86020 A20 1.87449 0.00342 0.00000 0.01846 0.01852 1.89301 A21 1.71091 -0.00228 0.00000 0.00386 0.00391 1.71482 A22 1.66884 0.00226 0.00000 0.00740 0.00735 1.67619 A23 1.69690 -0.00036 0.00000 0.01304 0.01309 1.70999 A24 2.10635 0.00042 0.00000 -0.00554 -0.00558 2.10077 A25 2.00371 0.00035 0.00000 -0.00031 -0.00047 2.00325 A26 2.09778 -0.00067 0.00000 -0.00409 -0.00424 2.09354 A27 2.11458 -0.00003 0.00000 -0.00582 -0.00576 2.10882 A28 2.05854 0.00025 0.00000 -0.00566 -0.00578 2.05276 A29 2.09690 -0.00002 0.00000 0.01123 0.01128 2.10819 A30 2.09693 -0.00002 0.00000 0.00913 0.00913 2.10606 A31 2.05852 0.00026 0.00000 -0.00226 -0.00227 2.05625 A32 2.11457 -0.00003 0.00000 -0.00674 -0.00673 2.10784 A33 1.66886 0.00227 0.00000 0.00582 0.00585 1.67471 A34 1.71097 -0.00229 0.00000 0.00711 0.00715 1.71812 A35 1.69721 -0.00035 0.00000 0.00899 0.00895 1.70616 A36 2.10641 0.00041 0.00000 -0.00370 -0.00380 2.10261 A37 2.09765 -0.00067 0.00000 -0.00424 -0.00433 2.09332 A38 2.00363 0.00036 0.00000 -0.00103 -0.00112 2.00251 A39 1.96887 0.00105 0.00000 -0.00430 -0.00433 1.96454 A40 1.91807 0.00005 0.00000 -0.00071 -0.00072 1.91735 A41 1.88381 -0.00008 0.00000 0.00516 0.00517 1.88897 A42 1.93013 -0.00025 0.00000 -0.00293 -0.00295 1.92718 A43 1.91233 -0.00137 0.00000 0.00386 0.00389 1.91622 A44 1.84599 0.00056 0.00000 -0.00059 -0.00059 1.84540 A45 1.96890 0.00105 0.00000 -0.00428 -0.00443 1.96447 A46 1.91817 0.00004 0.00000 -0.00230 -0.00228 1.91589 A47 1.88373 -0.00008 0.00000 0.00592 0.00597 1.88970 A48 1.93014 -0.00024 0.00000 -0.00275 -0.00274 1.92740 A49 1.91230 -0.00137 0.00000 0.00412 0.00417 1.91648 A50 1.84594 0.00056 0.00000 -0.00016 -0.00018 1.84577 D1 2.08469 0.02126 0.00000 -0.00830 -0.00877 2.07593 D2 0.92659 0.08371 0.00000 0.12927 0.13152 1.05812 D3 0.05623 -0.02770 0.00000 -0.01262 -0.01212 0.04411 D4 -2.08491 -0.02127 0.00000 0.00122 0.00189 -2.08302 D5 -0.92629 -0.08372 0.00000 -0.03245 -0.02982 -0.95611 D6 -0.05643 0.02771 0.00000 0.02122 0.02077 -0.03567 D7 -0.00005 0.00000 0.00000 -0.01644 -0.01629 -0.01634 D8 2.54331 0.00896 0.00000 -0.02792 -0.02808 2.51523 D9 -1.80668 0.00164 0.00000 -0.03261 -0.03240 -1.83908 D10 -2.54371 -0.00895 0.00000 0.02737 0.02717 -2.51654 D11 -0.00034 0.00001 0.00000 0.01589 0.01538 0.01503 D12 1.93285 -0.00731 0.00000 0.01121 0.01106 1.94391 D13 1.80637 -0.00164 0.00000 0.02246 0.02253 1.82890 D14 -1.93345 0.00733 0.00000 0.01098 0.01074 -1.92271 D15 -0.00026 0.00000 0.00000 0.00629 0.00642 0.00616 D16 -0.03533 0.01712 0.00000 -0.00118 -0.00115 -0.03648 D17 -2.71041 0.00952 0.00000 0.03340 0.03328 -2.67713 D18 1.95686 0.01197 0.00000 0.00589 0.00577 1.96263 D19 3.13506 -0.00022 0.00000 -0.00298 -0.00302 3.13204 D20 -1.01669 0.00026 0.00000 -0.00621 -0.00624 -1.02293 D21 1.10315 -0.00002 0.00000 -0.00636 -0.00637 1.09679 D22 -0.81725 0.00092 0.00000 0.00153 0.00159 -0.81566 D23 1.31419 0.00140 0.00000 -0.00171 -0.00163 1.31256 D24 -2.84916 0.00112 0.00000 -0.00185 -0.00175 -2.85091 D25 1.12454 -0.00059 0.00000 0.00289 0.00295 1.12750 D26 -3.02721 -0.00011 0.00000 -0.00034 -0.00027 -3.02748 D27 -0.90736 -0.00039 0.00000 -0.00049 -0.00039 -0.90776 D28 0.03588 -0.01714 0.00000 -0.02277 -0.02231 0.01357 D29 2.71068 -0.00953 0.00000 -0.03928 -0.03920 2.67148 D30 -1.95645 -0.01198 0.00000 -0.02134 -0.02112 -1.97757 D31 1.01714 -0.00027 0.00000 -0.00560 -0.00558 1.01155 D32 -3.13454 0.00021 0.00000 -0.00663 -0.00663 -3.14116 D33 -1.10264 0.00002 0.00000 -0.00421 -0.00418 -1.10682 D34 -1.31367 -0.00140 0.00000 0.00454 0.00453 -1.30914 D35 0.81784 -0.00092 0.00000 0.00351 0.00349 0.82133 D36 2.84974 -0.00112 0.00000 0.00593 0.00593 2.85568 D37 3.02771 0.00012 0.00000 -0.00367 -0.00363 3.02408 D38 -1.12396 0.00060 0.00000 -0.00470 -0.00467 -1.12863 D39 0.90794 0.00041 0.00000 -0.00228 -0.00223 0.90571 D40 -1.80821 0.00097 0.00000 -0.00636 -0.00637 -1.81459 D41 1.16000 0.00229 0.00000 -0.00690 -0.00694 1.15306 D42 -0.01401 -0.00021 0.00000 0.00158 0.00154 -0.01248 D43 2.95420 0.00111 0.00000 0.00104 0.00097 2.95517 D44 2.69930 0.00015 0.00000 -0.02536 -0.02534 2.67396 D45 -0.61568 0.00147 0.00000 -0.02591 -0.02590 -0.64158 D46 -1.17346 -0.00347 0.00000 0.00653 0.00660 -1.16686 D47 0.98919 -0.00300 0.00000 -0.00091 -0.00085 0.98835 D48 2.99441 -0.00236 0.00000 0.00085 0.00091 2.99533 D49 -2.95959 -0.00081 0.00000 -0.00428 -0.00428 -2.96387 D50 -0.79694 -0.00034 0.00000 -0.01171 -0.01173 -0.80867 D51 1.20828 0.00031 0.00000 -0.00996 -0.00997 1.19831 D52 0.58639 -0.00117 0.00000 0.02233 0.02230 0.60870 D53 2.74905 -0.00071 0.00000 0.01489 0.01486 2.76390 D54 -1.52892 -0.00006 0.00000 0.01665 0.01662 -1.51230 D55 -2.97007 -0.00130 0.00000 0.00364 0.00367 -2.96640 D56 -0.00008 0.00000 0.00000 0.00381 0.00382 0.00374 D57 -0.00003 0.00000 0.00000 0.00136 0.00135 0.00131 D58 2.96995 0.00130 0.00000 0.00154 0.00150 2.97145 D59 -1.16012 -0.00230 0.00000 0.00722 0.00729 -1.15283 D60 -2.95441 -0.00111 0.00000 -0.00402 -0.00397 -2.95838 D61 0.61591 -0.00147 0.00000 0.02044 0.02043 0.63634 D62 1.80805 -0.00098 0.00000 0.00904 0.00908 1.81713 D63 0.01376 0.00021 0.00000 -0.00220 -0.00218 0.01158 D64 -2.69911 -0.00015 0.00000 0.02226 0.02222 -2.67689 D65 1.17321 0.00347 0.00000 -0.01020 -0.01024 1.16297 D66 -0.98955 0.00301 0.00000 -0.00181 -0.00184 -0.99139 D67 -2.99473 0.00236 0.00000 -0.00367 -0.00371 -2.99844 D68 -0.58683 0.00117 0.00000 -0.02160 -0.02159 -0.60842 D69 -2.74959 0.00071 0.00000 -0.01322 -0.01319 -2.76278 D70 1.52842 0.00006 0.00000 -0.01507 -0.01506 1.51336 D71 2.95954 0.00081 0.00000 0.00206 0.00205 2.96159 D72 0.79678 0.00034 0.00000 0.01045 0.01045 0.80723 D73 -1.20840 -0.00031 0.00000 0.00860 0.00859 -1.19981 D74 0.00026 0.00000 0.00000 0.00105 0.00105 0.00131 D75 2.15641 0.00064 0.00000 -0.00716 -0.00716 2.14925 D76 -2.09867 0.00036 0.00000 -0.00651 -0.00650 -2.10517 D77 -2.15573 -0.00064 0.00000 0.00732 0.00732 -2.14841 D78 0.00043 0.00000 0.00000 -0.00089 -0.00090 -0.00047 D79 2.02853 -0.00028 0.00000 -0.00024 -0.00023 2.02830 D80 2.09928 -0.00036 0.00000 0.00745 0.00745 2.10673 D81 -2.02775 0.00027 0.00000 -0.00076 -0.00076 -2.02851 D82 0.00035 0.00000 0.00000 -0.00011 -0.00010 0.00025 Item Value Threshold Converged? Maximum Force 0.083718 0.000450 NO RMS Force 0.016587 0.000300 NO Maximum Displacement 0.178284 0.001800 NO RMS Displacement 0.029598 0.001200 NO Predicted change in Energy=-3.153530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397248 1.123002 0.012048 2 6 0 0.358488 0.388011 -1.331592 3 6 0 0.348567 1.811567 -1.326816 4 1 0 -2.441460 1.154246 -0.345805 5 1 0 0.600501 -0.318195 -2.102799 6 1 0 0.595646 2.520377 -2.096644 7 1 0 -1.356922 1.004447 -1.270195 8 8 0 -0.730591 -0.078098 -0.536241 9 8 0 -0.708992 2.267169 -0.531499 10 6 0 2.003211 -0.246174 -0.274124 11 1 0 1.846915 -1.320625 -0.371260 12 6 0 2.959288 0.411450 -1.078065 13 1 0 3.558935 -0.141562 -1.793809 14 6 0 2.957033 1.794988 -1.075111 15 1 0 3.555089 2.351400 -1.790656 16 6 0 2.004163 2.450013 -0.266770 17 1 0 1.847659 3.524445 -0.357580 18 6 0 1.623847 0.329106 1.067777 19 6 0 1.625414 1.868012 1.072177 20 1 0 0.630695 -0.057958 1.376683 21 1 0 2.342911 -0.049619 1.823766 22 1 0 0.632672 2.255671 1.382904 23 1 0 2.345290 2.241168 1.829979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.329848 0.000000 3 C 2.305331 1.423599 0.000000 4 H 1.104270 3.065714 3.029638 0.000000 5 H 3.246634 1.073340 2.280682 3.809021 0.000000 6 H 3.220383 2.277835 1.075218 3.762415 2.838583 7 H 1.288343 1.823841 1.887682 1.432884 2.504820 8 O 1.479085 1.426862 2.315260 2.117076 2.069676 9 O 1.441617 2.304539 1.399476 2.067493 3.296645 10 C 3.676909 2.055612 2.842588 4.660624 2.305826 11 H 4.079563 2.461116 3.601217 4.951343 2.357253 12 C 4.546874 2.613233 2.972889 5.500548 2.673263 13 H 5.424389 3.276729 3.786722 6.307185 2.979766 14 C 4.537978 2.966108 2.620634 5.485085 3.327901 15 H 5.411502 3.779404 3.284562 6.283261 3.994216 16 C 3.661734 2.844986 2.066956 4.631287 3.606140 17 H 4.053761 3.606043 2.473993 4.900461 4.400804 18 C 3.297249 2.713222 3.091619 4.382442 3.393934 19 C 3.288678 3.094125 2.718215 4.365731 3.988787 20 H 2.714673 2.758213 3.299035 3.724854 3.489331 21 H 4.318119 3.753097 4.167444 5.389484 4.304188 22 H 2.698659 3.306329 2.760529 3.694842 4.333122 23 H 4.308337 4.168586 3.759896 5.369210 5.006134 6 7 8 9 10 6 H 0.000000 7 H 2.606451 0.000000 8 O 3.308449 1.450133 0.000000 9 O 2.053259 1.599985 2.345372 0.000000 10 C 3.599531 3.721116 2.751477 3.706640 0.000000 11 H 4.392712 4.059387 2.866118 4.408016 1.090096 12 C 3.327443 4.360990 3.761442 4.147132 1.411693 13 H 3.994835 5.074758 4.470519 5.060693 2.177307 14 C 2.673175 4.390128 4.171019 3.736068 2.391171 15 H 2.980014 5.119865 5.083608 4.446904 3.384610 16 C 2.310262 3.793866 3.734011 2.732164 2.696197 17 H 2.366438 4.177630 4.433690 2.854374 3.774749 18 C 3.984021 3.848011 2.877858 3.428689 1.508497 19 C 3.395207 3.889317 3.453276 2.860167 2.534766 20 H 4.325857 3.476391 2.347932 3.292740 2.155085 21 H 5.002742 4.936843 3.875159 4.497654 2.134285 22 H 3.489798 3.544429 3.314827 2.337762 3.298991 23 H 4.307851 4.984670 4.520956 3.860815 3.275842 11 12 13 14 15 11 H 0.000000 12 C 2.176473 0.000000 13 H 2.518898 1.085214 0.000000 14 C 3.381540 1.383542 2.151520 0.000000 15 H 4.291423 2.150852 2.492967 1.085942 0.000000 16 C 3.775362 2.392948 3.386064 1.410827 2.176539 17 H 4.845090 3.383128 4.293114 2.176369 2.518940 18 C 2.200500 2.528799 3.486369 2.918589 3.998750 19 C 3.507133 2.919646 3.998846 2.527724 3.486133 20 H 2.475647 3.415916 4.316666 3.854420 4.938535 21 H 2.584494 3.002188 3.817593 3.490445 4.505364 22 H 4.164297 3.856249 4.939761 3.414193 4.315224 23 H 4.216658 3.490213 4.503574 3.002142 3.819000 16 17 18 19 20 16 C 0.000000 17 H 1.089561 0.000000 18 C 2.534542 3.505984 0.000000 19 C 1.508296 2.199402 1.538913 0.000000 20 H 3.298071 4.162005 1.109772 2.188961 0.000000 21 H 3.276164 4.216335 1.109957 2.181054 1.769643 22 H 2.154107 2.472906 2.189380 1.110120 2.313638 23 H 2.134559 2.584542 2.181150 1.109834 2.903670 21 22 23 21 H 0.000000 22 H 2.904073 0.000000 23 H 2.290797 1.770070 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 -2.333442 0.032896 0.447115 2 6 0 -0.608959 -0.727177 -0.922790 3 6 0 -0.616824 0.696280 -0.941300 4 1 0 -3.385293 0.060051 0.112027 5 1 0 -0.385085 -1.446412 -1.687407 6 1 0 -0.385918 1.391880 -1.728013 7 1 0 -2.321740 -0.106839 -0.833574 8 8 0 -1.680759 -1.178229 -0.095909 9 8 0 -1.655850 1.166757 -0.130369 10 6 0 1.057953 -1.346704 0.108292 11 1 0 0.898071 -2.422337 0.032396 12 6 0 1.996856 -0.704074 -0.727391 13 1 0 2.579716 -1.269843 -1.447021 14 6 0 1.996559 0.679326 -0.747231 15 1 0 2.579352 1.222835 -1.484944 16 6 0 1.062758 1.349232 0.071106 17 1 0 0.905748 2.422292 -0.033941 18 6 0 0.709247 -0.748736 1.448590 19 6 0 0.713017 0.790029 1.427545 20 1 0 -0.277335 -1.128935 1.785781 21 1 0 1.444390 -1.116200 2.194606 22 1 0 -0.272054 1.184476 1.753755 23 1 0 1.450041 1.174371 2.162941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9201005 1.1275308 1.0426499 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 385.9331743510 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.008011 0.009470 0.001027 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.200065809834 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0053 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 -0.014725885 0.005045182 0.005030367 2 6 0.050564167 -0.025837530 0.010833593 3 6 0.052120171 0.023387892 0.006308603 4 1 -0.005476731 -0.002439879 0.006998353 5 1 -0.003915767 0.001449786 -0.004735242 6 1 -0.003665709 -0.001477405 -0.004523889 7 1 -0.089148365 -0.002732437 -0.046935472 8 8 0.026428056 -0.041899436 0.019800136 9 8 0.018571922 0.044341796 0.023711783 10 6 -0.028837689 0.005393725 -0.007851093 11 1 0.002000648 -0.000836272 0.000619669 12 6 0.006341876 0.006350056 -0.004452727 13 1 0.001268432 -0.001030912 0.001440158 14 6 0.006191194 -0.006184125 -0.004415524 15 1 0.001219129 0.001011694 0.001432858 16 6 -0.027527925 -0.005251648 -0.007482470 17 1 0.001887748 0.000743518 0.000510632 18 6 0.006158220 -0.001320976 0.001823368 19 6 0.006157752 0.001270964 0.001704776 20 1 -0.002361638 0.000603765 -0.000257023 21 1 -0.000448589 0.000262945 0.000360915 22 1 -0.002355659 -0.000586103 -0.000274840 23 1 -0.000445356 -0.000264598 0.000353068 ------------------------------------------------------------------- Cartesian Forces: Max 0.089148365 RMS 0.019045263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070158202 RMS 0.013764418 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13080 -0.08257 -0.00783 0.00048 0.00138 Eigenvalues --- 0.00291 0.00401 0.01084 0.01203 0.01387 Eigenvalues --- 0.01706 0.02153 0.02322 0.02482 0.02553 Eigenvalues --- 0.02957 0.03079 0.03145 0.03201 0.03298 Eigenvalues --- 0.03852 0.03938 0.04642 0.04686 0.05245 Eigenvalues --- 0.05947 0.05982 0.06621 0.06632 0.07036 Eigenvalues --- 0.07166 0.07375 0.07774 0.09564 0.10289 Eigenvalues --- 0.10433 0.10664 0.12937 0.13897 0.15097 Eigenvalues --- 0.20410 0.22941 0.24200 0.24477 0.25109 Eigenvalues --- 0.25160 0.26123 0.26404 0.26473 0.26818 Eigenvalues --- 0.26999 0.27612 0.30540 0.30919 0.32766 Eigenvalues --- 0.34302 0.34398 0.37497 0.42879 0.42993 Eigenvalues --- 0.48600 0.56344 0.62506 Eigenvectors required to have negative eigenvalues: R8 R11 D3 D6 A4 1 -0.47390 -0.46200 0.20581 -0.20376 -0.19197 A5 A2 D10 A3 D8 1 -0.18351 -0.14971 0.14438 -0.14383 -0.14266 RFO step: Lambda0=1.782698766D-03 Lambda=-1.40134168D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03090060 RMS(Int)= 0.00181860 Iteration 2 RMS(Cart)= 0.00155392 RMS(Int)= 0.00069711 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00069710 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08677 0.00284 0.00000 0.01764 0.01764 2.10441 R2 2.43462 0.04417 0.00000 0.01080 0.01080 2.44542 R3 2.79507 0.04597 0.00000 -0.01873 -0.01821 2.77686 R4 2.72426 0.04464 0.00000 0.00057 0.00113 2.72539 R5 2.69021 0.02785 0.00000 0.04104 0.04020 2.73041 R6 2.02832 0.00157 0.00000 0.00350 0.00350 2.03182 R7 2.69638 0.02759 0.00000 -0.02354 -0.02378 2.67260 R8 3.88454 -0.01857 0.00000 -0.13112 -0.13120 3.75335 R9 2.03187 0.00142 0.00000 0.00063 0.00063 2.03249 R10 2.64463 0.03274 0.00000 0.00752 0.00732 2.65195 R11 3.90598 -0.01787 0.00000 -0.12857 -0.12860 3.77738 R12 2.05998 0.00048 0.00000 0.00030 0.00030 2.06029 R13 2.66771 0.00798 0.00000 0.03465 0.03476 2.70247 R14 2.85065 0.00031 0.00000 0.00248 0.00245 2.85310 R15 2.05076 0.00028 0.00000 0.00017 0.00017 2.05093 R16 2.61452 -0.00304 0.00000 -0.03403 -0.03381 2.58071 R17 2.05213 0.00025 0.00000 -0.00042 -0.00042 2.05171 R18 2.66608 0.00766 0.00000 0.03429 0.03439 2.70046 R19 2.05897 0.00042 0.00000 0.00044 0.00044 2.05941 R20 2.85027 0.00029 0.00000 0.00236 0.00235 2.85262 R21 2.90812 -0.00088 0.00000 -0.00338 -0.00341 2.90471 R22 2.09716 0.00183 0.00000 0.00102 0.00102 2.09818 R23 2.09751 -0.00013 0.00000 -0.00052 -0.00052 2.09699 R24 2.09782 0.00182 0.00000 0.00086 0.00086 2.09869 R25 2.09728 -0.00014 0.00000 -0.00042 -0.00042 2.09687 A1 1.27623 -0.04666 0.00000 -0.13794 -0.13956 1.13667 A2 1.90610 0.02782 0.00000 0.01968 0.01901 1.92511 A3 1.88264 0.02823 0.00000 0.03058 0.03025 1.91289 A4 1.09531 0.04756 0.00000 0.13810 0.14054 1.23585 A5 1.24806 0.04176 0.00000 0.07716 0.08184 1.32990 A6 1.86456 -0.00834 0.00000 0.03620 0.03369 1.89825 A7 2.29417 0.00018 0.00000 -0.01038 -0.01051 2.28366 A8 1.89596 0.00251 0.00000 0.00490 0.00421 1.90018 A9 1.88847 -0.00191 0.00000 0.00191 0.00211 1.89058 A10 1.93657 -0.00064 0.00000 0.00020 0.00048 1.93706 A11 1.55703 0.00231 0.00000 0.01440 0.01446 1.57149 A12 1.79586 -0.00479 0.00000 -0.01022 -0.00941 1.78646 A13 2.28524 0.00026 0.00000 -0.00560 -0.00572 2.27953 A14 1.90998 0.00207 0.00000 -0.00127 -0.00180 1.90817 A15 1.88075 -0.00203 0.00000 0.00228 0.00239 1.88313 A16 1.94542 -0.00050 0.00000 0.00016 0.00054 1.94597 A17 1.55030 0.00224 0.00000 0.01428 0.01432 1.56462 A18 1.78573 -0.00419 0.00000 -0.00649 -0.00620 1.77953 A19 1.86020 0.00350 0.00000 -0.00977 -0.01032 1.84988 A20 1.89301 0.00139 0.00000 -0.02583 -0.02612 1.86689 A21 1.71482 -0.00102 0.00000 0.00501 0.00513 1.71996 A22 1.67619 0.00229 0.00000 0.00760 0.00749 1.68368 A23 1.70999 0.00121 0.00000 0.01094 0.01096 1.72095 A24 2.10077 -0.00023 0.00000 -0.00514 -0.00514 2.09563 A25 2.00325 0.00017 0.00000 -0.00137 -0.00152 2.00172 A26 2.09354 -0.00106 0.00000 -0.00376 -0.00390 2.08964 A27 2.10882 -0.00052 0.00000 -0.00506 -0.00503 2.10379 A28 2.05276 -0.00043 0.00000 -0.00372 -0.00377 2.04899 A29 2.10819 0.00110 0.00000 0.00882 0.00884 2.11703 A30 2.10606 0.00114 0.00000 0.00971 0.00974 2.11580 A31 2.05625 -0.00051 0.00000 -0.00545 -0.00552 2.05073 A32 2.10784 -0.00047 0.00000 -0.00429 -0.00426 2.10358 A33 1.67471 0.00232 0.00000 0.00717 0.00706 1.68178 A34 1.71812 -0.00098 0.00000 0.00445 0.00455 1.72268 A35 1.70616 0.00103 0.00000 0.01038 0.01042 1.71658 A36 2.10261 -0.00025 0.00000 -0.00521 -0.00518 2.09743 A37 2.09332 -0.00096 0.00000 -0.00302 -0.00317 2.09015 A38 2.00251 0.00015 0.00000 -0.00132 -0.00146 2.00105 A39 1.96454 0.00044 0.00000 -0.00451 -0.00455 1.95999 A40 1.91735 -0.00017 0.00000 -0.00195 -0.00196 1.91539 A41 1.88897 0.00050 0.00000 0.00509 0.00511 1.89408 A42 1.92718 -0.00054 0.00000 -0.00114 -0.00119 1.92600 A43 1.91622 -0.00058 0.00000 0.00347 0.00352 1.91975 A44 1.84540 0.00036 0.00000 -0.00055 -0.00055 1.84485 A45 1.96447 0.00057 0.00000 -0.00389 -0.00391 1.96056 A46 1.91589 -0.00018 0.00000 -0.00148 -0.00149 1.91441 A47 1.88970 0.00042 0.00000 0.00439 0.00440 1.89410 A48 1.92740 -0.00063 0.00000 -0.00170 -0.00175 1.92565 A49 1.91648 -0.00055 0.00000 0.00361 0.00366 1.92014 A50 1.84577 0.00038 0.00000 -0.00057 -0.00057 1.84520 D1 2.07593 0.01943 0.00000 -0.02164 -0.02087 2.05506 D2 1.05812 0.07016 0.00000 0.07881 0.07418 1.13230 D3 0.04411 -0.02348 0.00000 -0.08718 -0.08738 -0.04327 D4 -2.08302 -0.01876 0.00000 0.03008 0.02855 -2.05447 D5 -0.95611 -0.06677 0.00000 -0.10805 -0.10663 -1.06274 D6 -0.03567 0.02367 0.00000 0.08732 0.08707 0.05141 D7 -0.01634 -0.00008 0.00000 0.00182 0.00175 -0.01459 D8 2.51523 0.00344 0.00000 -0.01078 -0.01105 2.50418 D9 -1.83908 -0.00146 0.00000 -0.01779 -0.01792 -1.85700 D10 -2.51654 -0.00383 0.00000 0.01006 0.01080 -2.50574 D11 0.01503 -0.00031 0.00000 -0.00254 -0.00200 0.01303 D12 1.94391 -0.00520 0.00000 -0.00955 -0.00887 1.93503 D13 1.82890 0.00146 0.00000 0.01862 0.01866 1.84756 D14 -1.92271 0.00498 0.00000 0.00602 0.00585 -1.91686 D15 0.00616 0.00008 0.00000 -0.00099 -0.00102 0.00515 D16 -0.03648 0.01467 0.00000 0.05654 0.05519 0.01871 D17 -2.67713 0.01170 0.00000 0.06765 0.06706 -2.61007 D18 1.96263 0.01125 0.00000 0.05584 0.05480 2.01744 D19 3.13204 -0.00020 0.00000 0.00272 0.00264 3.13468 D20 -1.02293 -0.00011 0.00000 0.00029 0.00026 -1.02267 D21 1.09679 -0.00042 0.00000 0.00045 0.00039 1.09718 D22 -0.81566 0.00045 0.00000 -0.00170 -0.00173 -0.81738 D23 1.31256 0.00053 0.00000 -0.00413 -0.00411 1.30845 D24 -2.85091 0.00022 0.00000 -0.00397 -0.00398 -2.85489 D25 1.12750 -0.00001 0.00000 0.00121 0.00145 1.12894 D26 -3.02748 0.00007 0.00000 -0.00123 -0.00093 -3.02841 D27 -0.90776 -0.00023 0.00000 -0.00107 -0.00080 -0.90856 D28 0.01357 -0.01471 0.00000 -0.05447 -0.05331 -0.03974 D29 2.67148 -0.01184 0.00000 -0.06652 -0.06569 2.60579 D30 -1.97757 -0.01121 0.00000 -0.05340 -0.05232 -2.02989 D31 1.01155 0.00014 0.00000 0.00243 0.00247 1.01402 D32 -3.14116 0.00023 0.00000 -0.00026 -0.00016 -3.14132 D33 -1.10682 0.00040 0.00000 0.00181 0.00189 -1.10492 D34 -1.30914 -0.00053 0.00000 0.00191 0.00190 -1.30724 D35 0.82133 -0.00044 0.00000 -0.00078 -0.00073 0.82060 D36 2.85568 -0.00026 0.00000 0.00129 0.00132 2.85700 D37 3.02408 -0.00025 0.00000 -0.00107 -0.00145 3.02263 D38 -1.12863 -0.00017 0.00000 -0.00376 -0.00408 -1.13271 D39 0.90571 0.00001 0.00000 -0.00169 -0.00203 0.90368 D40 -1.81459 -0.00001 0.00000 -0.00621 -0.00627 -1.82085 D41 1.15306 0.00111 0.00000 -0.00504 -0.00512 1.14794 D42 -0.01248 0.00016 0.00000 0.00323 0.00320 -0.00928 D43 2.95517 0.00127 0.00000 0.00440 0.00434 2.95951 D44 2.67396 -0.00259 0.00000 -0.02288 -0.02283 2.65113 D45 -0.64158 -0.00148 0.00000 -0.02171 -0.02168 -0.66326 D46 -1.16686 -0.00153 0.00000 0.00629 0.00646 -1.16040 D47 0.98835 -0.00205 0.00000 0.00019 0.00031 0.98866 D48 2.99533 -0.00143 0.00000 0.00131 0.00143 2.99676 D49 -2.96387 -0.00103 0.00000 -0.00456 -0.00451 -2.96839 D50 -0.80867 -0.00155 0.00000 -0.01067 -0.01067 -0.81933 D51 1.19831 -0.00093 0.00000 -0.00954 -0.00954 1.18877 D52 0.60870 0.00166 0.00000 0.02106 0.02104 0.62973 D53 2.76390 0.00114 0.00000 0.01495 0.01489 2.77879 D54 -1.51230 0.00175 0.00000 0.01608 0.01601 -1.49630 D55 -2.96640 -0.00091 0.00000 0.00047 0.00050 -2.96591 D56 0.00374 0.00005 0.00000 -0.00023 -0.00023 0.00351 D57 0.00131 0.00003 0.00000 0.00019 0.00018 0.00150 D58 2.97145 0.00099 0.00000 -0.00051 -0.00054 2.97091 D59 -1.15283 -0.00101 0.00000 0.00589 0.00595 -1.14688 D60 -2.95838 -0.00125 0.00000 -0.00262 -0.00258 -2.96095 D61 0.63634 0.00140 0.00000 0.02181 0.02179 0.65813 D62 1.81713 0.00011 0.00000 0.00663 0.00667 1.82380 D63 0.01158 -0.00012 0.00000 -0.00188 -0.00185 0.00972 D64 -2.67689 0.00252 0.00000 0.02255 0.02251 -2.65438 D65 1.16297 0.00145 0.00000 -0.00659 -0.00674 1.15623 D66 -0.99139 0.00200 0.00000 -0.00056 -0.00066 -0.99206 D67 -2.99844 0.00141 0.00000 -0.00151 -0.00162 -3.00006 D68 -0.60842 -0.00168 0.00000 -0.02068 -0.02068 -0.62909 D69 -2.76278 -0.00113 0.00000 -0.01465 -0.01460 -2.77738 D70 1.51336 -0.00172 0.00000 -0.01561 -0.01555 1.49781 D71 2.96159 0.00090 0.00000 0.00335 0.00331 2.96490 D72 0.80723 0.00145 0.00000 0.00938 0.00938 0.81661 D73 -1.19981 0.00086 0.00000 0.00843 0.00843 -1.19139 D74 0.00131 -0.00003 0.00000 -0.00069 -0.00069 0.00062 D75 2.14925 -0.00032 0.00000 -0.00665 -0.00667 2.14258 D76 -2.10517 -0.00055 0.00000 -0.00620 -0.00622 -2.11139 D77 -2.14841 0.00029 0.00000 0.00592 0.00594 -2.14247 D78 -0.00047 -0.00001 0.00000 -0.00004 -0.00004 -0.00051 D79 2.02830 -0.00024 0.00000 0.00041 0.00041 2.02871 D80 2.10673 0.00051 0.00000 0.00520 0.00522 2.11195 D81 -2.02851 0.00021 0.00000 -0.00076 -0.00076 -2.02928 D82 0.00025 -0.00002 0.00000 -0.00031 -0.00031 -0.00006 Item Value Threshold Converged? Maximum Force 0.070158 0.000450 NO RMS Force 0.013764 0.000300 NO Maximum Displacement 0.255589 0.001800 NO RMS Displacement 0.030782 0.001200 NO Predicted change in Energy=-4.577180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375815 1.112004 -0.016933 2 6 0 0.390483 0.376765 -1.299144 3 6 0 0.381885 1.821610 -1.296554 4 1 0 -2.423445 1.129119 -0.394152 5 1 0 0.619130 -0.323661 -2.082188 6 1 0 0.614482 2.524448 -2.076761 7 1 0 -1.492174 1.041637 -1.303829 8 8 0 -0.679578 -0.088501 -0.499969 9 8 0 -0.672027 2.278430 -0.490340 10 6 0 1.980600 -0.239992 -0.281269 11 1 0 1.827213 -1.315155 -0.376968 12 6 0 2.956664 0.419560 -1.092095 13 1 0 3.556477 -0.143052 -1.800316 14 6 0 2.956102 1.785211 -1.090309 15 1 0 3.555067 2.349246 -1.798752 16 6 0 1.983952 2.443556 -0.275684 17 1 0 1.830415 3.518620 -0.366849 18 6 0 1.619713 0.330818 1.069071 19 6 0 1.622193 1.867919 1.072088 20 1 0 0.627805 -0.054350 1.386167 21 1 0 2.343729 -0.051235 1.818224 22 1 0 0.631000 2.254766 1.390313 23 1 0 2.347242 2.245075 1.822620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303138 0.000000 3 C 2.287023 1.444872 0.000000 4 H 1.113605 3.050120 3.027168 0.000000 5 H 3.210330 1.075191 2.296888 3.770583 0.000000 6 H 3.193614 2.295083 1.075549 3.742608 2.848118 7 H 1.294060 1.996616 2.029904 1.304772 2.632012 8 O 1.469449 1.414278 2.325892 2.129523 2.060427 9 O 1.442213 2.323665 1.403352 2.097053 3.312393 10 C 3.628125 1.986185 2.799446 4.613331 2.259183 11 H 4.034862 2.403580 3.574060 4.903352 2.313072 12 C 4.517281 2.574876 2.938883 5.471396 2.645132 13 H 5.392877 3.247292 3.767189 6.273371 2.956362 14 C 4.513407 2.934234 2.582722 5.463938 3.300393 15 H 5.386951 3.762297 3.255716 6.261327 3.980514 16 C 3.623260 2.803255 1.998903 4.600753 3.575428 17 H 4.024195 3.579641 2.417113 4.879117 4.378666 18 C 3.280678 2.668625 3.057917 4.373264 3.370451 19 C 3.278021 3.059965 2.674130 4.366105 3.969712 20 H 2.709901 2.730033 3.282788 3.725622 3.478806 21 H 4.307659 3.703557 4.130159 5.386445 4.273367 22 H 2.704358 3.289060 2.732935 3.712281 4.325123 23 H 4.304527 4.130968 3.710956 5.377629 4.983202 6 7 8 9 10 6 H 0.000000 7 H 2.689638 0.000000 8 O 3.314870 1.607394 0.000000 9 O 2.057271 1.692355 2.366962 0.000000 10 C 3.568221 3.840360 2.673448 3.663686 0.000000 11 H 4.370648 4.175149 2.793530 4.378688 1.090257 12 C 3.299385 4.497107 3.719004 4.121275 1.430087 13 H 3.980869 5.209498 4.431483 5.045777 2.190956 14 C 2.646270 4.515047 4.132488 3.710330 2.389058 15 H 2.958890 5.237312 5.055854 4.425527 3.389079 16 C 2.264039 3.886633 3.681848 2.669751 2.683557 17 H 2.321781 4.248879 4.396488 2.795628 3.762585 18 C 3.964689 3.977407 2.815041 3.387777 1.509796 19 C 3.370721 4.003374 3.405450 2.805913 2.530478 20 H 4.317667 3.596051 2.295196 3.263849 2.155195 21 H 4.979492 5.065149 3.809959 4.455512 2.139010 22 H 3.477586 3.638400 3.283547 2.288077 3.292329 23 H 4.276176 5.095495 4.472319 3.803536 3.276635 11 12 13 14 15 11 H 0.000000 12 C 2.190046 0.000000 13 H 2.527864 1.085304 0.000000 14 C 3.375724 1.365652 2.140738 0.000000 15 H 4.293574 2.140359 2.492299 1.085719 0.000000 16 C 3.763341 2.389405 3.389378 1.429024 2.190214 17 H 4.833786 3.376180 4.294410 2.189811 2.528282 18 C 2.200752 2.542823 3.494136 2.926451 4.005503 19 C 3.503392 2.926131 4.004518 2.542069 3.494195 20 H 2.477268 3.433651 4.328818 3.864956 4.948722 21 H 2.585179 3.011195 3.817462 3.493866 4.506902 22 H 4.159152 3.865106 4.948542 3.432210 4.327729 23 H 4.217091 3.492774 4.504561 3.011203 3.818905 16 17 18 19 20 16 C 0.000000 17 H 1.089792 0.000000 18 C 2.530750 3.502620 0.000000 19 C 1.509541 2.199707 1.537106 0.000000 20 H 3.292479 4.157578 1.110310 2.186909 0.000000 21 H 3.276869 4.216859 1.109681 2.181853 1.769485 22 H 2.154452 2.474579 2.186853 1.110577 2.309122 23 H 2.138750 2.585112 2.182089 1.109613 2.904188 21 22 23 21 H 0.000000 22 H 2.904167 0.000000 23 H 2.296317 1.769879 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 -2.327560 0.021823 0.381400 2 6 0 -0.574233 -0.735172 -0.905942 3 6 0 -0.580099 0.709577 -0.923916 4 1 0 -3.378503 0.035651 0.013372 5 1 0 -0.353942 -1.447156 -1.680917 6 1 0 -0.353203 1.400744 -1.716136 7 1 0 -2.455607 -0.066666 -0.903266 8 8 0 -1.637942 -1.186844 -0.090652 9 8 0 -1.625869 1.179964 -0.114905 10 6 0 1.023804 -1.340526 0.106358 11 1 0 0.867549 -2.416635 0.027407 12 6 0 1.993780 -0.694566 -0.722515 13 1 0 2.586152 -1.268426 -1.427969 14 6 0 1.995794 0.670969 -0.740234 15 1 0 2.589427 1.223638 -1.461998 16 6 0 1.032236 1.342817 0.073577 17 1 0 0.879902 2.416776 -0.031559 18 6 0 0.676133 -0.749785 1.451584 19 6 0 0.681521 0.787194 1.432619 20 1 0 -0.313608 -1.128403 1.783021 21 1 0 1.406131 -1.122559 2.199605 22 1 0 -0.306047 1.180527 1.754150 23 1 0 1.413988 1.173568 2.171164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9277475 1.1510372 1.0585888 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 386.9269356537 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001124 0.005224 -0.000194 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.155122641280 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0041 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 0.001829684 -0.001991074 -0.038929952 2 6 0.055217524 -0.028276521 0.019372404 3 6 0.058838671 0.026914906 0.015592471 4 1 -0.007742865 -0.001895741 0.005952371 5 1 -0.007802437 0.003483710 -0.008471747 6 1 -0.007950617 -0.003333989 -0.008124540 7 1 -0.079126391 0.003022433 -0.024140914 8 8 0.017832340 -0.024430021 0.031842601 9 8 0.012966535 0.026453704 0.031007023 10 6 -0.044133096 0.009964649 -0.016174743 11 1 0.004117398 -0.001262149 0.001493687 12 6 0.008636646 0.002665287 -0.004381551 13 1 0.001811713 -0.001795187 0.002543294 14 6 0.008849342 -0.002604282 -0.004632634 15 1 0.001773025 0.001758472 0.002611920 16 6 -0.043395887 -0.009857770 -0.015501798 17 1 0.003853576 0.001194727 0.001186131 18 6 0.009376487 -0.002640415 0.004326185 19 6 0.009156034 0.002646969 0.004170915 20 1 -0.001613823 0.000189633 -0.000359868 21 1 -0.000488475 0.000528087 0.000445654 22 1 -0.001526633 -0.000204196 -0.000289725 23 1 -0.000478750 -0.000531232 0.000462817 ------------------------------------------------------------------- Cartesian Forces: Max 0.079126391 RMS 0.019486571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057162719 RMS 0.011836023 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13246 -0.04807 -0.01403 0.00096 0.00162 Eigenvalues --- 0.00297 0.00431 0.01084 0.01204 0.01387 Eigenvalues --- 0.01706 0.02155 0.02321 0.02479 0.02555 Eigenvalues --- 0.02956 0.03081 0.03144 0.03220 0.03298 Eigenvalues --- 0.03852 0.03936 0.04635 0.04684 0.05012 Eigenvalues --- 0.05950 0.06135 0.06621 0.06638 0.07036 Eigenvalues --- 0.07165 0.07415 0.07793 0.09568 0.10289 Eigenvalues --- 0.10433 0.10661 0.12928 0.13923 0.15091 Eigenvalues --- 0.20127 0.23323 0.24206 0.24477 0.25109 Eigenvalues --- 0.25160 0.26184 0.26406 0.26477 0.26820 Eigenvalues --- 0.26998 0.27612 0.30582 0.30893 0.32794 Eigenvalues --- 0.34299 0.34765 0.37546 0.42869 0.42965 Eigenvalues --- 0.48592 0.56295 0.62389 Eigenvectors required to have negative eigenvalues: R8 R11 D3 D6 A5 1 -0.49817 -0.48728 0.18620 -0.18358 -0.17435 A4 D10 D8 A2 R13 1 -0.15988 0.14509 -0.14395 -0.13322 0.13259 RFO step: Lambda0=6.483869186D-05 Lambda=-1.25936864D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03224303 RMS(Int)= 0.00226546 Iteration 2 RMS(Cart)= 0.00202594 RMS(Int)= 0.00081326 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00081326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10441 0.00524 0.00000 0.01388 0.01388 2.11828 R2 2.44542 0.03096 0.00000 -0.01087 -0.01087 2.43455 R3 2.77686 0.02627 0.00000 -0.05821 -0.05734 2.71952 R4 2.72539 0.02750 0.00000 -0.01847 -0.01755 2.70783 R5 2.73041 0.02361 0.00000 0.03414 0.03289 2.76330 R6 2.03182 0.00224 0.00000 0.00445 0.00445 2.03626 R7 2.67260 0.02219 0.00000 -0.01716 -0.01754 2.65505 R8 3.75335 -0.02597 0.00000 -0.09649 -0.09652 3.65683 R9 2.03249 0.00200 0.00000 0.00213 0.00213 2.03462 R10 2.65195 0.02587 0.00000 0.01414 0.01382 2.66577 R11 3.77738 -0.02573 0.00000 -0.10299 -0.10306 3.67431 R12 2.06029 0.00053 0.00000 0.00074 0.00074 2.06102 R13 2.70247 0.00850 0.00000 0.02363 0.02378 2.72625 R14 2.85310 0.00119 0.00000 0.00393 0.00387 2.85697 R15 2.05093 0.00027 0.00000 -0.00040 -0.00040 2.05053 R16 2.58071 -0.00042 0.00000 -0.01352 -0.01323 2.56748 R17 2.05171 0.00019 0.00000 -0.00129 -0.00129 2.05043 R18 2.70046 0.00846 0.00000 0.02428 0.02439 2.72486 R19 2.05941 0.00054 0.00000 0.00118 0.00118 2.06059 R20 2.85262 0.00123 0.00000 0.00421 0.00417 2.85679 R21 2.90471 -0.00066 0.00000 -0.00252 -0.00265 2.90206 R22 2.09818 0.00127 0.00000 -0.00027 -0.00027 2.09791 R23 2.09699 -0.00020 0.00000 -0.00084 -0.00084 2.09616 R24 2.09869 0.00121 0.00000 -0.00080 -0.00080 2.09789 R25 2.09687 -0.00018 0.00000 -0.00067 -0.00067 2.09620 A1 1.13667 -0.04170 0.00000 -0.09667 -0.09789 1.03878 A2 1.92511 0.02369 0.00000 0.04958 0.04511 1.97022 A3 1.91289 0.02474 0.00000 0.06285 0.05904 1.97193 A4 1.23585 0.05026 0.00000 0.18215 0.18318 1.41903 A5 1.32990 0.04029 0.00000 0.08613 0.08830 1.41820 A6 1.89825 -0.00487 0.00000 0.05267 0.04920 1.94745 A7 2.28366 -0.00081 0.00000 -0.00886 -0.00878 2.27488 A8 1.90018 -0.00030 0.00000 0.00201 0.00091 1.90109 A9 1.89058 -0.00090 0.00000 -0.00043 -0.00027 1.89031 A10 1.93706 0.00061 0.00000 0.00095 0.00135 1.93840 A11 1.57149 0.00323 0.00000 0.01252 0.01249 1.58397 A12 1.78646 -0.00179 0.00000 -0.00337 -0.00228 1.78418 A13 2.27953 -0.00029 0.00000 -0.00370 -0.00376 2.27576 A14 1.90817 -0.00106 0.00000 -0.00646 -0.00736 1.90082 A15 1.88313 -0.00083 0.00000 0.00322 0.00341 1.88655 A16 1.94597 0.00088 0.00000 0.00099 0.00156 1.94753 A17 1.56462 0.00308 0.00000 0.01269 0.01265 1.57727 A18 1.77953 -0.00161 0.00000 -0.00061 -0.00020 1.77932 A19 1.84988 0.00332 0.00000 -0.01731 -0.01830 1.83158 A20 1.86689 0.00165 0.00000 -0.03685 -0.03731 1.82958 A21 1.71996 0.00026 0.00000 0.00696 0.00708 1.72704 A22 1.68368 0.00199 0.00000 0.00656 0.00641 1.69009 A23 1.72095 0.00269 0.00000 0.01321 0.01329 1.73424 A24 2.09563 -0.00071 0.00000 -0.00497 -0.00496 2.09067 A25 2.00172 -0.00017 0.00000 -0.00258 -0.00282 1.99890 A26 2.08964 -0.00140 0.00000 -0.00472 -0.00489 2.08474 A27 2.10379 -0.00085 0.00000 -0.00273 -0.00270 2.10109 A28 2.04899 -0.00115 0.00000 -0.00442 -0.00450 2.04449 A29 2.11703 0.00212 0.00000 0.00733 0.00737 2.12440 A30 2.11580 0.00224 0.00000 0.00865 0.00871 2.12451 A31 2.05073 -0.00137 0.00000 -0.00662 -0.00673 2.04400 A32 2.10358 -0.00076 0.00000 -0.00199 -0.00193 2.10165 A33 1.68178 0.00196 0.00000 0.00652 0.00634 1.68812 A34 1.72268 0.00018 0.00000 0.00555 0.00570 1.72837 A35 1.71658 0.00263 0.00000 0.01417 0.01425 1.73082 A36 2.09743 -0.00072 0.00000 -0.00555 -0.00551 2.09192 A37 2.09015 -0.00131 0.00000 -0.00423 -0.00440 2.08575 A38 2.00105 -0.00016 0.00000 -0.00217 -0.00241 1.99864 A39 1.95999 0.00018 0.00000 -0.00360 -0.00363 1.95636 A40 1.91539 -0.00037 0.00000 -0.00214 -0.00215 1.91324 A41 1.89408 0.00075 0.00000 0.00375 0.00377 1.89785 A42 1.92600 -0.00092 0.00000 -0.00093 -0.00100 1.92500 A43 1.91975 0.00017 0.00000 0.00356 0.00364 1.92339 A44 1.84485 0.00022 0.00000 -0.00035 -0.00036 1.84449 A45 1.96056 0.00024 0.00000 -0.00340 -0.00341 1.95714 A46 1.91441 -0.00029 0.00000 -0.00109 -0.00109 1.91332 A47 1.89410 0.00068 0.00000 0.00322 0.00321 1.89731 A48 1.92565 -0.00101 0.00000 -0.00142 -0.00150 1.92415 A49 1.92014 0.00020 0.00000 0.00359 0.00367 1.92381 A50 1.84520 0.00021 0.00000 -0.00064 -0.00064 1.84457 D1 2.05506 0.01926 0.00000 0.03163 0.03350 2.08856 D2 1.13230 0.05324 0.00000 0.05883 0.05621 1.18851 D3 -0.04327 -0.02249 0.00000 -0.10868 -0.11119 -0.15446 D4 -2.05447 -0.01834 0.00000 -0.02424 -0.02735 -2.08182 D5 -1.06274 -0.05716 0.00000 -0.12138 -0.12048 -1.18323 D6 0.05141 0.02261 0.00000 0.10685 0.10889 0.16030 D7 -0.01459 0.00002 0.00000 0.00436 0.00434 -0.01025 D8 2.50418 -0.00063 0.00000 -0.01273 -0.01297 2.49121 D9 -1.85700 -0.00342 0.00000 -0.01491 -0.01502 -1.87202 D10 -2.50574 0.00066 0.00000 0.01362 0.01450 -2.49124 D11 0.01303 0.00001 0.00000 -0.00347 -0.00281 0.01022 D12 1.93503 -0.00278 0.00000 -0.00565 -0.00486 1.93017 D13 1.84756 0.00332 0.00000 0.01677 0.01684 1.86440 D14 -1.91686 0.00267 0.00000 -0.00031 -0.00047 -1.91733 D15 0.00515 -0.00011 0.00000 -0.00249 -0.00252 0.00263 D16 0.01871 0.01380 0.00000 0.06757 0.06652 0.08524 D17 -2.61007 0.01480 0.00000 0.07894 0.07866 -2.53141 D18 2.01744 0.01182 0.00000 0.06628 0.06549 2.08293 D19 3.13468 -0.00043 0.00000 0.00181 0.00162 3.13630 D20 -1.02267 -0.00062 0.00000 -0.00014 -0.00025 -1.02292 D21 1.09718 -0.00097 0.00000 -0.00044 -0.00059 1.09659 D22 -0.81738 -0.00013 0.00000 -0.00234 -0.00236 -0.81975 D23 1.30845 -0.00032 0.00000 -0.00429 -0.00424 1.30421 D24 -2.85489 -0.00067 0.00000 -0.00459 -0.00458 -2.85946 D25 1.12894 0.00110 0.00000 0.00129 0.00177 1.13071 D26 -3.02841 0.00091 0.00000 -0.00066 -0.00011 -3.02851 D27 -0.90856 0.00056 0.00000 -0.00096 -0.00045 -0.90900 D28 -0.03974 -0.01415 0.00000 -0.06283 -0.06159 -0.10133 D29 2.60579 -0.01496 0.00000 -0.07764 -0.07674 2.52905 D30 -2.02989 -0.01202 0.00000 -0.06366 -0.06249 -2.09238 D31 1.01402 0.00095 0.00000 0.00517 0.00527 1.01929 D32 -3.14132 0.00074 0.00000 0.00230 0.00248 -3.13884 D33 -1.10492 0.00126 0.00000 0.00486 0.00499 -1.09993 D34 -1.30724 0.00017 0.00000 0.00273 0.00273 -1.30451 D35 0.82060 -0.00004 0.00000 -0.00014 -0.00006 0.82054 D36 2.85700 0.00048 0.00000 0.00242 0.00245 2.85945 D37 3.02263 -0.00129 0.00000 -0.00110 -0.00175 3.02088 D38 -1.13271 -0.00151 0.00000 -0.00397 -0.00454 -1.13725 D39 0.90368 -0.00099 0.00000 -0.00141 -0.00202 0.90166 D40 -1.82085 -0.00072 0.00000 -0.00561 -0.00564 -1.82649 D41 1.14794 0.00026 0.00000 -0.00375 -0.00379 1.14415 D42 -0.00928 0.00064 0.00000 0.00544 0.00542 -0.00386 D43 2.95951 0.00162 0.00000 0.00730 0.00727 2.96678 D44 2.65113 -0.00476 0.00000 -0.02402 -0.02397 2.62716 D45 -0.66326 -0.00378 0.00000 -0.02216 -0.02212 -0.68538 D46 -1.16040 0.00044 0.00000 0.00772 0.00795 -1.15245 D47 0.98866 -0.00089 0.00000 0.00247 0.00261 0.99127 D48 2.99676 -0.00041 0.00000 0.00297 0.00311 2.99987 D49 -2.96839 -0.00118 0.00000 -0.00620 -0.00610 -2.97449 D50 -0.81933 -0.00251 0.00000 -0.01145 -0.01144 -0.83077 D51 1.18877 -0.00203 0.00000 -0.01095 -0.01094 1.17783 D52 0.62973 0.00406 0.00000 0.02234 0.02235 0.65208 D53 2.77879 0.00273 0.00000 0.01709 0.01701 2.79580 D54 -1.49630 0.00321 0.00000 0.01759 0.01751 -1.47878 D55 -2.96591 -0.00065 0.00000 -0.00096 -0.00095 -2.96685 D56 0.00351 0.00001 0.00000 -0.00088 -0.00088 0.00263 D57 0.00150 0.00002 0.00000 -0.00016 -0.00015 0.00135 D58 2.97091 0.00069 0.00000 -0.00008 -0.00008 2.97083 D59 -1.14688 -0.00024 0.00000 0.00370 0.00375 -1.14313 D60 -2.96095 -0.00149 0.00000 -0.00553 -0.00550 -2.96646 D61 0.65813 0.00374 0.00000 0.02335 0.02331 0.68143 D62 1.82380 0.00074 0.00000 0.00489 0.00493 1.82873 D63 0.00972 -0.00052 0.00000 -0.00434 -0.00432 0.00540 D64 -2.65438 0.00471 0.00000 0.02454 0.02449 -2.62989 D65 1.15623 -0.00047 0.00000 -0.00708 -0.00733 1.14890 D66 -0.99206 0.00087 0.00000 -0.00210 -0.00227 -0.99432 D67 -3.00006 0.00040 0.00000 -0.00253 -0.00270 -3.00275 D68 -0.62909 -0.00405 0.00000 -0.02238 -0.02239 -0.65148 D69 -2.77738 -0.00271 0.00000 -0.01741 -0.01733 -2.79470 D70 1.49781 -0.00318 0.00000 -0.01784 -0.01776 1.48005 D71 2.96490 0.00103 0.00000 0.00583 0.00573 2.97063 D72 0.81661 0.00237 0.00000 0.01081 0.01079 0.82741 D73 -1.19139 0.00190 0.00000 0.01038 0.01036 -1.18102 D74 0.00062 -0.00005 0.00000 -0.00057 -0.00058 0.00004 D75 2.14258 -0.00099 0.00000 -0.00540 -0.00545 2.13712 D76 -2.11139 -0.00121 0.00000 -0.00489 -0.00494 -2.11633 D77 -2.14247 0.00097 0.00000 0.00541 0.00545 -2.13702 D78 -0.00051 0.00003 0.00000 0.00058 0.00058 0.00007 D79 2.02871 -0.00019 0.00000 0.00110 0.00109 2.02980 D80 2.11195 0.00114 0.00000 0.00428 0.00431 2.11626 D81 -2.02928 0.00020 0.00000 -0.00056 -0.00056 -2.02984 D82 -0.00006 -0.00002 0.00000 -0.00004 -0.00004 -0.00010 Item Value Threshold Converged? Maximum Force 0.057163 0.000450 NO RMS Force 0.011836 0.000300 NO Maximum Displacement 0.275128 0.001800 NO RMS Displacement 0.031607 0.001200 NO Predicted change in Energy=-4.792776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359982 1.095120 -0.084673 2 6 0 0.414001 0.366658 -1.272116 3 6 0 0.409058 1.828926 -1.272042 4 1 0 -2.425883 1.095412 -0.431633 5 1 0 0.630802 -0.330104 -2.064972 6 1 0 0.628913 2.527405 -2.061357 7 1 0 -1.637766 1.102323 -1.342659 8 8 0 -0.645672 -0.092631 -0.472019 9 8 0 -0.649820 2.282451 -0.457750 10 6 0 1.964728 -0.235981 -0.283823 11 1 0 1.815862 -1.312614 -0.374442 12 6 0 2.955267 0.421828 -1.100781 13 1 0 3.555237 -0.148876 -1.802036 14 6 0 2.955518 1.780481 -1.100981 15 1 0 3.554683 2.350833 -1.803126 16 6 0 1.967630 2.437933 -0.281833 17 1 0 1.817374 3.514236 -0.371291 18 6 0 1.626114 0.332228 1.075643 19 6 0 1.627885 1.867932 1.076495 20 1 0 0.637816 -0.051871 1.404591 21 1 0 2.358337 -0.052082 1.814943 22 1 0 0.640196 2.253049 1.406036 23 1 0 2.360816 2.250181 1.816194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255591 0.000000 3 C 2.253401 1.462276 0.000000 4 H 1.120948 3.049989 3.046509 0.000000 5 H 3.148979 1.077544 2.310697 3.747427 0.000000 6 H 3.148717 2.310393 1.076674 3.746783 2.857512 7 H 1.288311 2.180808 2.173114 1.204635 2.778485 8 O 1.439107 1.404994 2.333425 2.140613 2.055062 9 O 1.432924 2.337770 1.410666 2.136386 3.323943 10 C 3.586808 1.935110 2.767765 4.590416 2.227265 11 H 3.995890 2.364527 3.557254 4.877936 2.286391 12 C 4.484102 2.547633 2.914179 5.464270 2.626443 13 H 5.353153 3.227067 3.753803 6.260995 2.941820 14 C 4.486217 2.913330 2.552659 5.465970 3.284533 15 H 5.355729 3.752707 3.232553 6.262926 3.975559 16 C 3.593747 2.772112 1.944364 4.596494 3.553692 17 H 4.003731 3.562049 2.373811 4.884627 4.365257 18 C 3.293192 2.642419 3.038578 4.390104 3.360476 19 C 3.297408 3.040281 2.646259 4.393662 3.961610 20 H 2.743118 2.718459 3.279343 3.751563 3.480708 21 H 4.330186 3.672291 4.106989 5.408568 4.256221 22 H 2.750223 3.283616 2.721288 3.757391 4.326739 23 H 4.334951 4.107969 3.677501 5.412828 4.971345 6 7 8 9 10 6 H 0.000000 7 H 2.772222 0.000000 8 O 3.318908 1.780499 0.000000 9 O 2.065602 1.775332 2.375129 0.000000 10 C 3.546876 3.986245 2.621098 3.634365 0.000000 11 H 4.358931 4.323992 2.749005 4.360163 1.090647 12 C 3.281476 4.649465 3.691446 4.107561 1.442671 13 H 3.974054 5.361325 4.406785 5.039937 2.200517 14 C 2.625512 4.649362 4.107641 3.696509 2.390717 15 H 2.942447 5.360255 5.038388 4.415038 3.395268 16 C 2.228648 3.988494 3.642701 2.627958 2.673916 17 H 2.289672 4.324219 4.368779 2.758952 3.754130 18 C 3.956512 4.134507 2.781506 3.366681 1.511843 19 C 3.358417 4.135570 3.377982 2.777350 2.527920 20 H 4.320363 3.749376 2.273910 3.251981 2.155304 21 H 4.966927 5.222254 3.775700 4.434432 2.143261 22 H 3.478249 3.750814 3.268450 2.266871 3.287139 23 H 4.255789 5.223465 4.445634 3.773035 3.278408 11 12 13 14 15 11 H 0.000000 12 C 2.198659 0.000000 13 H 2.533325 1.085092 0.000000 14 C 3.375487 1.358653 2.138588 0.000000 15 H 4.299475 2.138610 2.499710 1.085039 0.000000 16 C 3.754759 2.389725 3.394569 1.441933 2.200149 17 H 4.826852 3.374900 4.299488 2.198575 2.534148 18 C 2.200967 2.551764 3.497716 2.932992 4.010170 19 C 3.500918 2.931500 4.008509 2.551795 3.498280 20 H 2.478351 3.445557 4.336267 3.873906 4.956869 21 H 2.583917 3.013696 3.811099 3.495358 4.505072 22 H 4.155267 3.872604 4.955647 3.445167 4.336187 23 H 4.217744 3.493564 4.502633 3.014000 3.812470 16 17 18 19 20 16 C 0.000000 17 H 1.090417 0.000000 18 C 2.528511 3.500768 0.000000 19 C 1.511748 2.200524 1.535706 0.000000 20 H 3.288093 4.154784 1.110167 2.184840 0.000000 21 H 3.278612 4.217925 1.109238 2.182962 1.768780 22 H 2.155265 2.476940 2.184204 1.110154 2.304922 23 H 2.142793 2.584232 2.183288 1.109260 2.904753 21 22 23 21 H 0.000000 22 H 2.903936 0.000000 23 H 2.302265 1.768834 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 -2.320103 0.005651 0.309109 2 6 0 -0.557982 -0.739115 -0.885858 3 6 0 -0.559044 0.723093 -0.899926 4 1 0 -3.388843 0.005499 -0.029000 5 1 0 -0.349623 -1.444108 -1.673686 6 1 0 -0.343899 1.413297 -1.697772 7 1 0 -2.608304 0.001439 -0.946545 8 8 0 -1.612189 -1.187742 -0.072598 9 8 0 -1.609915 1.187370 -0.081334 10 6 0 0.999295 -1.336400 0.095361 11 1 0 0.846825 -2.413448 0.016426 12 6 0 1.984757 -0.689238 -0.736111 13 1 0 2.577366 -1.268340 -1.436740 14 6 0 1.988612 0.669343 -0.749491 15 1 0 2.583436 1.231234 -1.462072 16 6 0 1.009309 1.337390 0.071392 17 1 0 0.861171 2.413185 -0.027254 18 6 0 0.673492 -0.754138 1.452010 19 6 0 0.679345 0.781492 1.437950 20 1 0 -0.313056 -1.132332 1.792838 21 1 0 1.410808 -1.133276 2.188915 22 1 0 -0.304547 1.172479 1.771907 23 1 0 1.419406 1.168876 2.167814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9344957 1.1655072 1.0679752 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 387.5472052926 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002241 0.000185 -0.000109 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.112649941489 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0030 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 0.000703580 -0.001611029 -0.046857488 2 6 0.062888557 -0.027147899 0.018676628 3 6 0.062137869 0.028567452 0.020581157 4 1 -0.010767008 -0.000279037 0.008884217 5 1 -0.010061765 0.005254866 -0.010741354 6 1 -0.010774098 -0.004955268 -0.010327976 7 1 -0.058938788 -0.000594081 -0.014754372 8 8 0.004565485 -0.009817342 0.032093833 9 8 0.009621742 0.010796677 0.029424791 10 6 -0.050426984 0.012883669 -0.020401342 11 1 0.005408411 -0.001610369 0.001964973 12 6 0.009245065 0.002185446 -0.003671465 13 1 0.002046414 -0.001954225 0.003213465 14 6 0.009227994 -0.002356120 -0.003643486 15 1 0.002086917 0.001964835 0.003222722 16 6 -0.050663197 -0.012922640 -0.019998733 17 1 0.005212283 0.001531492 0.001749905 18 6 0.011013530 -0.003524075 0.005196761 19 6 0.010923017 0.003556241 0.005095358 20 1 -0.001331895 -0.000013163 -0.000298575 21 1 -0.000378290 0.000715258 0.000430631 22 1 -0.001363657 0.000074695 -0.000289479 23 1 -0.000375185 -0.000745383 0.000449830 ------------------------------------------------------------------- Cartesian Forces: Max 0.062888557 RMS 0.019350584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039561300 RMS 0.009668261 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12902 -0.02790 -0.00056 0.00110 0.00226 Eigenvalues --- 0.00313 0.01080 0.01203 0.01375 0.01700 Eigenvalues --- 0.01714 0.02221 0.02344 0.02549 0.02753 Eigenvalues --- 0.02957 0.03081 0.03166 0.03226 0.03297 Eigenvalues --- 0.03850 0.03952 0.04636 0.04680 0.05665 Eigenvalues --- 0.05948 0.06618 0.06620 0.06982 0.07164 Eigenvalues --- 0.07235 0.07721 0.08835 0.09577 0.10289 Eigenvalues --- 0.10433 0.10654 0.12913 0.14138 0.15087 Eigenvalues --- 0.19702 0.23520 0.24225 0.24476 0.25109 Eigenvalues --- 0.25166 0.26289 0.26418 0.26565 0.26823 Eigenvalues --- 0.26996 0.27611 0.30496 0.30952 0.32780 Eigenvalues --- 0.34295 0.35316 0.37747 0.42791 0.42918 Eigenvalues --- 0.48579 0.56284 0.62381 Eigenvectors required to have negative eigenvalues: R8 R11 D10 R5 D8 1 0.54387 0.53726 -0.14986 -0.14838 0.14778 R13 R18 R16 A5 D3 1 -0.14335 -0.14282 0.13916 0.13776 -0.12930 RFO step: Lambda0=8.259222876D-03 Lambda=-7.94383333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.03321878 RMS(Int)= 0.00381115 Iteration 2 RMS(Cart)= 0.00287418 RMS(Int)= 0.00242189 Iteration 3 RMS(Cart)= 0.00001551 RMS(Int)= 0.00242184 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00242184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11828 0.00749 0.00000 -0.02941 -0.02941 2.08888 R2 2.43455 0.02711 0.00000 -0.01987 -0.01987 2.41469 R3 2.71952 0.01604 0.00000 -0.01679 -0.01422 2.70529 R4 2.70783 0.01958 0.00000 -0.07242 -0.06982 2.63802 R5 2.76330 0.01667 0.00000 0.01043 0.00760 2.77090 R6 2.03626 0.00248 0.00000 -0.00039 -0.00039 2.03587 R7 2.65505 0.02543 0.00000 0.04406 0.04300 2.69805 R8 3.65683 -0.02868 0.00000 -0.03022 -0.03017 3.62666 R9 2.03462 0.00216 0.00000 0.00455 0.00455 2.03917 R10 2.66577 0.02152 0.00000 -0.01949 -0.02039 2.64538 R11 3.67431 -0.02908 0.00000 -0.02653 -0.02640 3.64791 R12 2.06102 0.00069 0.00000 0.00183 0.00183 2.06285 R13 2.72625 0.00774 0.00000 0.00439 0.00452 2.73077 R14 2.85697 0.00132 0.00000 0.00333 0.00311 2.86008 R15 2.05053 0.00008 0.00000 -0.00189 -0.00189 2.04863 R16 2.56748 -0.00074 0.00000 0.00683 0.00716 2.57464 R17 2.05043 0.00010 0.00000 -0.00033 -0.00033 2.05009 R18 2.72486 0.00787 0.00000 0.00398 0.00414 2.72900 R19 2.06059 0.00065 0.00000 0.00092 0.00092 2.06151 R20 2.85679 0.00119 0.00000 0.00280 0.00256 2.85935 R21 2.90206 -0.00095 0.00000 -0.00174 -0.00233 2.89973 R22 2.09791 0.00110 0.00000 -0.00085 -0.00085 2.09707 R23 2.09616 -0.00021 0.00000 -0.00062 -0.00062 2.09553 R24 2.09789 0.00115 0.00000 -0.00018 -0.00018 2.09771 R25 2.09620 -0.00020 0.00000 -0.00085 -0.00085 2.09535 A1 1.03878 -0.02781 0.00000 0.06022 0.05747 1.09625 A2 1.97022 0.01981 0.00000 0.12495 0.10845 2.07867 A3 1.97193 0.02027 0.00000 0.09867 0.08014 2.05207 A4 1.41903 0.03430 0.00000 0.05869 0.05802 1.47705 A5 1.41820 0.03563 0.00000 0.19995 0.19941 1.61761 A6 1.94745 -0.01042 0.00000 0.04641 0.03619 1.98363 A7 2.27488 -0.00170 0.00000 0.00126 0.00171 2.27659 A8 1.90109 -0.00356 0.00000 -0.01089 -0.01265 1.88843 A9 1.89031 -0.00002 0.00000 0.00174 0.00211 1.89242 A10 1.93840 0.00248 0.00000 0.00392 0.00515 1.94355 A11 1.58397 0.00397 0.00000 0.00813 0.00765 1.59162 A12 1.78418 0.00096 0.00000 -0.00031 0.00004 1.78422 A13 2.27576 -0.00139 0.00000 -0.00637 -0.00578 2.26998 A14 1.90082 -0.00372 0.00000 0.00244 0.00051 1.90133 A15 1.88655 0.00020 0.00000 -0.00170 -0.00148 1.88507 A16 1.94753 0.00222 0.00000 0.00274 0.00353 1.95106 A17 1.57727 0.00393 0.00000 0.00660 0.00620 1.58347 A18 1.77932 0.00106 0.00000 -0.00341 -0.00193 1.77739 A19 1.83158 0.00683 0.00000 -0.04669 -0.04488 1.78670 A20 1.82958 0.00765 0.00000 -0.01516 -0.01418 1.81540 A21 1.72704 0.00129 0.00000 0.00611 0.00633 1.73337 A22 1.69009 0.00163 0.00000 0.00524 0.00482 1.69491 A23 1.73424 0.00338 0.00000 0.00882 0.00904 1.74328 A24 2.09067 -0.00075 0.00000 -0.00294 -0.00281 2.08786 A25 1.99890 -0.00060 0.00000 -0.00333 -0.00375 1.99515 A26 2.08474 -0.00172 0.00000 -0.00355 -0.00347 2.08127 A27 2.10109 -0.00087 0.00000 0.00192 0.00205 2.10314 A28 2.04449 -0.00152 0.00000 -0.00593 -0.00619 2.03830 A29 2.12440 0.00246 0.00000 0.00414 0.00426 2.12866 A30 2.12451 0.00242 0.00000 0.00169 0.00180 2.12631 A31 2.04400 -0.00143 0.00000 -0.00140 -0.00162 2.04238 A32 2.10165 -0.00091 0.00000 0.00006 0.00017 2.10182 A33 1.68812 0.00159 0.00000 0.00578 0.00539 1.69351 A34 1.72837 0.00117 0.00000 0.00659 0.00677 1.73515 A35 1.73082 0.00346 0.00000 0.00800 0.00825 1.73908 A36 2.09192 -0.00073 0.00000 -0.00246 -0.00235 2.08956 A37 2.08575 -0.00172 0.00000 -0.00443 -0.00435 2.08139 A38 1.99864 -0.00055 0.00000 -0.00297 -0.00337 1.99527 A39 1.95636 -0.00012 0.00000 -0.00088 -0.00087 1.95549 A40 1.91324 -0.00031 0.00000 0.00004 0.00005 1.91329 A41 1.89785 0.00084 0.00000 0.00009 0.00007 1.89792 A42 1.92500 -0.00124 0.00000 -0.00164 -0.00183 1.92317 A43 1.92339 0.00071 0.00000 0.00195 0.00213 1.92552 A44 1.84449 0.00016 0.00000 0.00055 0.00056 1.84505 A45 1.95714 -0.00017 0.00000 -0.00203 -0.00203 1.95511 A46 1.91332 -0.00030 0.00000 -0.00133 -0.00133 1.91198 A47 1.89731 0.00087 0.00000 0.00160 0.00160 1.89892 A48 1.92415 -0.00118 0.00000 -0.00043 -0.00060 1.92355 A49 1.92381 0.00069 0.00000 0.00165 0.00182 1.92563 A50 1.84457 0.00015 0.00000 0.00073 0.00073 1.84529 D1 2.08856 0.01811 0.00000 0.14786 0.15642 2.24498 D2 1.18851 0.03956 0.00000 0.10261 0.10142 1.28993 D3 -0.15446 -0.01749 0.00000 -0.13245 -0.13654 -0.29100 D4 -2.08182 -0.01791 0.00000 -0.15836 -0.16231 -2.24413 D5 -1.18323 -0.03873 0.00000 -0.00532 -0.00402 -1.18725 D6 0.16030 0.01746 0.00000 0.13618 0.14138 0.30168 D7 -0.01025 0.00024 0.00000 -0.00632 -0.00632 -0.01657 D8 2.49121 -0.00435 0.00000 -0.00674 -0.00763 2.48357 D9 -1.87202 -0.00478 0.00000 -0.01036 -0.01035 -1.88236 D10 -2.49124 0.00432 0.00000 0.00322 0.00299 -2.48826 D11 0.01022 -0.00027 0.00000 0.00279 0.00167 0.01188 D12 1.93017 -0.00071 0.00000 -0.00082 -0.00104 1.92913 D13 1.86440 0.00492 0.00000 0.00796 0.00797 1.87237 D14 -1.91733 0.00033 0.00000 0.00753 0.00666 -1.91067 D15 0.00263 -0.00010 0.00000 0.00392 0.00394 0.00657 D16 0.08524 0.01109 0.00000 0.07235 0.07240 0.15763 D17 -2.53141 0.01552 0.00000 0.07970 0.07963 -2.45178 D18 2.08293 0.01012 0.00000 0.06987 0.06985 2.15278 D19 3.13630 -0.00077 0.00000 -0.00535 -0.00585 3.13045 D20 -1.02292 -0.00081 0.00000 -0.00560 -0.00597 -1.02889 D21 1.09659 -0.00136 0.00000 -0.00577 -0.00604 1.09055 D22 -0.81975 -0.00080 0.00000 0.00042 0.00039 -0.81936 D23 1.30421 -0.00084 0.00000 0.00017 0.00027 1.30448 D24 -2.85946 -0.00139 0.00000 0.00000 0.00020 -2.85927 D25 1.13071 0.00280 0.00000 0.00636 0.00753 1.13824 D26 -3.02851 0.00276 0.00000 0.00611 0.00741 -3.02110 D27 -0.90900 0.00221 0.00000 0.00593 0.00734 -0.90167 D28 -0.10133 -0.01072 0.00000 -0.07952 -0.07996 -0.18129 D29 2.52905 -0.01533 0.00000 -0.08349 -0.08451 2.44454 D30 -2.09238 -0.01000 0.00000 -0.07695 -0.07759 -2.16997 D31 1.01929 0.00092 0.00000 -0.00255 -0.00222 1.01707 D32 -3.13884 0.00085 0.00000 -0.00205 -0.00160 -3.14043 D33 -1.09993 0.00148 0.00000 -0.00135 -0.00112 -1.10105 D34 -1.30451 0.00060 0.00000 0.00199 0.00178 -1.30273 D35 0.82054 0.00053 0.00000 0.00249 0.00241 0.82295 D36 2.85945 0.00116 0.00000 0.00319 0.00288 2.86233 D37 3.02088 -0.00268 0.00000 -0.00202 -0.00309 3.01778 D38 -1.13725 -0.00275 0.00000 -0.00152 -0.00247 -1.13972 D39 0.90166 -0.00213 0.00000 -0.00082 -0.00200 0.89966 D40 -1.82649 -0.00135 0.00000 -0.00376 -0.00377 -1.83026 D41 1.14415 -0.00058 0.00000 -0.00258 -0.00259 1.14156 D42 -0.00386 0.00098 0.00000 0.00593 0.00595 0.00209 D43 2.96678 0.00176 0.00000 0.00711 0.00713 2.97391 D44 2.62716 -0.00588 0.00000 -0.01643 -0.01644 2.61072 D45 -0.68538 -0.00510 0.00000 -0.01525 -0.01527 -0.70065 D46 -1.15245 0.00184 0.00000 0.00400 0.00450 -1.14796 D47 0.99127 -0.00004 0.00000 0.00132 0.00159 0.99286 D48 2.99987 0.00045 0.00000 0.00205 0.00232 3.00220 D49 -2.97449 -0.00119 0.00000 -0.00651 -0.00625 -2.98074 D50 -0.83077 -0.00307 0.00000 -0.00919 -0.00915 -0.83992 D51 1.17783 -0.00258 0.00000 -0.00846 -0.00842 1.16941 D52 0.65208 0.00535 0.00000 0.01462 0.01475 0.66683 D53 2.79580 0.00347 0.00000 0.01194 0.01185 2.80765 D54 -1.47878 0.00395 0.00000 0.01267 0.01258 -1.46621 D55 -2.96685 -0.00043 0.00000 -0.00095 -0.00095 -2.96781 D56 0.00263 -0.00001 0.00000 0.00138 0.00138 0.00400 D57 0.00135 0.00000 0.00000 -0.00001 -0.00001 0.00134 D58 2.97083 0.00042 0.00000 0.00233 0.00232 2.97315 D59 -1.14313 0.00053 0.00000 0.00161 0.00160 -1.14153 D60 -2.96646 -0.00164 0.00000 -0.00913 -0.00914 -2.97560 D61 0.68143 0.00513 0.00000 0.01343 0.01345 0.69488 D62 1.82873 0.00130 0.00000 0.00409 0.00407 1.83280 D63 0.00540 -0.00088 0.00000 -0.00665 -0.00667 -0.00127 D64 -2.62989 0.00589 0.00000 0.01590 0.01592 -2.61397 D65 1.14890 -0.00179 0.00000 -0.00373 -0.00418 1.14472 D66 -0.99432 0.00006 0.00000 -0.00083 -0.00107 -0.99540 D67 -3.00275 -0.00043 0.00000 -0.00186 -0.00210 -3.00485 D68 -0.65148 -0.00530 0.00000 -0.01423 -0.01435 -0.66583 D69 -2.79470 -0.00345 0.00000 -0.01133 -0.01125 -2.80595 D70 1.48005 -0.00394 0.00000 -0.01236 -0.01227 1.46778 D71 2.97063 0.00115 0.00000 0.00701 0.00677 2.97740 D72 0.82741 0.00299 0.00000 0.00990 0.00987 0.83728 D73 -1.18102 0.00250 0.00000 0.00887 0.00885 -1.17218 D74 0.00004 -0.00002 0.00000 0.00090 0.00092 0.00095 D75 2.13712 -0.00137 0.00000 -0.00253 -0.00263 2.13449 D76 -2.11633 -0.00148 0.00000 -0.00092 -0.00102 -2.11735 D77 -2.13702 0.00135 0.00000 0.00264 0.00277 -2.13425 D78 0.00007 -0.00001 0.00000 -0.00078 -0.00078 -0.00071 D79 2.02980 -0.00012 0.00000 0.00082 0.00083 2.03063 D80 2.11626 0.00147 0.00000 0.00178 0.00191 2.11817 D81 -2.02984 0.00011 0.00000 -0.00164 -0.00164 -2.03148 D82 -0.00010 0.00000 0.00000 -0.00004 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.039561 0.000450 NO RMS Force 0.009668 0.000300 NO Maximum Displacement 0.218533 0.001800 NO RMS Displacement 0.032191 0.001200 NO Predicted change in Energy=-3.310392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367218 1.119968 -0.185437 2 6 0 0.427830 0.366029 -1.268493 3 6 0 0.417520 1.832283 -1.263507 4 1 0 -2.456018 1.151970 -0.373511 5 1 0 0.637614 -0.328614 -2.064809 6 1 0 0.632212 2.531001 -2.057309 7 1 0 -1.753408 1.015938 -1.399028 8 8 0 -0.650106 -0.090261 -0.450987 9 8 0 -0.631484 2.276474 -0.449911 10 6 0 1.964271 -0.233174 -0.286956 11 1 0 1.819901 -1.311701 -0.373909 12 6 0 2.962913 0.421752 -1.100586 13 1 0 3.566800 -0.149504 -1.796459 14 6 0 2.960080 1.784188 -1.097887 15 1 0 3.561963 2.358957 -1.793807 16 6 0 1.964697 2.436568 -0.279893 17 1 0 1.818755 3.514521 -0.362291 18 6 0 1.636544 0.331320 1.078546 19 6 0 1.637556 1.865785 1.082704 20 1 0 0.650398 -0.051931 1.413377 21 1 0 2.373728 -0.056309 1.810654 22 1 0 0.651511 2.249028 1.418966 23 1 0 2.375055 2.248549 1.816903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227921 0.000000 3 C 2.203388 1.466299 0.000000 4 H 1.105387 3.120140 3.084176 0.000000 5 H 3.106409 1.077338 2.315168 3.824026 0.000000 6 H 3.081012 2.313245 1.079083 3.778103 2.859629 7 H 1.277798 2.279741 2.323299 1.250540 2.822777 8 O 1.431580 1.427747 2.344395 2.193276 2.078330 9 O 1.395979 2.332815 1.399876 2.144591 3.317377 10 C 3.597238 1.919144 2.759022 4.633041 2.220336 11 H 4.013261 2.356464 3.555656 4.934892 2.285478 12 C 4.480518 2.541249 2.914647 5.516038 2.626746 13 H 5.343359 3.224540 3.758920 6.323998 2.946901 14 C 4.472054 2.907331 2.548402 5.500776 3.285228 15 H 5.330926 3.751067 3.232046 6.300012 3.980992 16 C 3.583855 2.761598 1.930391 4.604528 3.548705 17 H 3.989434 3.559336 2.367609 4.884205 4.366159 18 C 3.352940 2.640225 3.037123 4.419389 3.363637 19 C 3.345608 3.039874 2.644676 4.403117 3.965111 20 H 2.828485 2.723354 3.281799 3.780498 3.489197 21 H 4.400305 3.666884 4.104143 5.436631 4.255285 22 H 2.814987 3.289096 2.724717 3.751432 4.333718 23 H 4.391773 4.105513 3.673437 5.416610 4.972741 6 7 8 9 10 6 H 0.000000 7 H 2.901712 0.000000 8 O 3.331009 1.827494 0.000000 9 O 2.060446 1.936102 2.366809 0.000000 10 C 3.542484 4.076533 2.623413 3.614254 0.000000 11 H 4.360137 4.386036 2.756590 4.346270 1.091615 12 C 3.285790 4.762963 3.706487 4.096714 1.445064 13 H 3.983084 5.460845 4.426748 5.032311 2.203111 14 C 2.626250 4.785172 4.118917 3.682601 2.391442 15 H 2.946604 5.496610 5.054044 4.404300 3.397406 16 C 2.223430 4.134605 3.640238 2.606663 2.669751 17 H 2.290913 4.480858 4.370079 2.746654 3.751275 18 C 3.959907 4.254274 2.783158 3.356152 1.513490 19 C 3.363467 4.287175 3.378123 2.768775 2.527516 20 H 4.326376 3.850747 2.273463 3.246003 2.156443 21 H 4.968720 5.337136 3.776207 4.425305 2.144505 22 H 3.487745 3.904514 3.265455 2.267052 3.285549 23 H 4.257557 5.376407 4.445779 3.765435 3.279316 11 12 13 14 15 11 H 0.000000 12 C 2.199863 0.000000 13 H 2.534957 1.084091 0.000000 14 C 3.377674 1.362441 2.143660 0.000000 15 H 4.304024 2.142937 2.508468 1.084863 0.000000 16 C 3.752243 2.393628 3.399188 1.444126 2.202093 17 H 4.826236 3.379259 4.305529 2.199494 2.534430 18 C 2.200628 2.552655 3.496103 2.932479 4.008611 19 C 3.500198 2.934034 4.009109 2.551608 3.495837 20 H 2.479748 3.448495 4.337969 3.874586 4.957381 21 H 2.579737 3.008487 3.800443 3.491539 4.498617 22 H 4.154314 3.876810 4.958914 3.446754 4.336442 23 H 4.217017 3.492063 4.497477 3.008967 3.802389 16 17 18 19 20 16 C 0.000000 17 H 1.090903 0.000000 18 C 2.526877 3.498854 0.000000 19 C 1.513105 2.199812 1.534471 0.000000 20 H 3.284384 4.151823 1.109720 2.182077 0.000000 21 H 3.279044 4.216694 1.108909 2.183187 1.768535 22 H 2.155401 2.477258 2.182608 1.110060 2.300966 23 H 2.144831 2.580899 2.183194 1.108811 2.903358 21 22 23 21 H 0.000000 22 H 2.904140 0.000000 23 H 2.304867 1.768887 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 -2.329610 0.026626 0.235258 2 6 0 -0.556749 -0.742902 -0.873085 3 6 0 -0.564351 0.723334 -0.884285 4 1 0 -3.421719 0.058700 0.067477 5 1 0 -0.363327 -1.446786 -1.665418 6 1 0 -0.363493 1.412739 -1.689764 7 1 0 -2.738908 -0.090144 -0.969569 8 8 0 -1.619814 -1.187911 -0.030278 9 8 0 -1.596960 1.178647 -0.055996 10 6 0 0.996943 -1.334197 0.085833 11 1 0 0.849031 -2.413336 0.013683 12 6 0 1.981156 -0.690363 -0.753816 13 1 0 2.570732 -1.270536 -1.454568 14 6 0 1.980801 0.672021 -0.766286 15 1 0 2.570413 1.237805 -1.479849 16 6 0 1.002257 1.335452 0.063060 17 1 0 0.856700 2.412709 -0.028599 18 6 0 0.696151 -0.753879 1.450901 19 6 0 0.699974 0.780531 1.437896 20 1 0 -0.284156 -1.131413 1.808596 21 1 0 1.446382 -1.134799 2.173211 22 1 0 -0.278839 1.169459 1.788455 23 1 0 1.451932 1.169978 2.153684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9410782 1.1636522 1.0657904 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 387.4136434494 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000823 -0.003535 0.000275 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.834308215281E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0022 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 -0.028187854 -0.014297095 -0.066724802 2 6 0.056907396 -0.032187246 0.026826393 3 6 0.071034151 0.026958143 0.014826726 4 1 -0.005777758 -0.001887503 0.027024776 5 1 -0.011575995 0.005715807 -0.010491066 6 1 -0.011047395 -0.005887015 -0.010642212 7 1 -0.030691931 0.008718450 -0.003283411 8 8 0.012397886 -0.001818031 0.025213598 9 8 -0.000373826 0.014559439 0.026150097 10 6 -0.053143326 0.012858875 -0.020926237 11 1 0.005491873 -0.001368658 0.001921906 12 6 0.009044410 0.008962243 -0.003580849 13 1 0.002163243 -0.001785052 0.003232528 14 6 0.009838181 -0.008480608 -0.004183330 15 1 0.002050200 0.001694062 0.003399568 16 6 -0.051800826 -0.013065717 -0.020249555 17 1 0.005254685 0.001408640 0.001609750 18 6 0.010872950 -0.004131095 0.004940934 19 6 0.010547086 0.004129722 0.004778486 20 1 -0.001382546 -0.000229128 -0.000488468 21 1 -0.000258669 0.000763503 0.000480402 22 1 -0.001134144 0.000091859 -0.000290639 23 1 -0.000227791 -0.000723596 0.000455405 ------------------------------------------------------------------- Cartesian Forces: Max 0.071034151 RMS 0.020123821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032065941 RMS 0.008248248 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12055 -0.05819 0.00108 0.00216 0.00311 Eigenvalues --- 0.01079 0.01151 0.01272 0.01386 0.01706 Eigenvalues --- 0.02149 0.02261 0.02361 0.02563 0.02956 Eigenvalues --- 0.03080 0.03105 0.03216 0.03297 0.03834 Eigenvalues --- 0.03947 0.04443 0.04675 0.04704 0.05935 Eigenvalues --- 0.06120 0.06614 0.06625 0.06679 0.07163 Eigenvalues --- 0.07313 0.07738 0.09555 0.10287 0.10433 Eigenvalues --- 0.10647 0.12277 0.12890 0.14910 0.15418 Eigenvalues --- 0.18924 0.23560 0.24225 0.24476 0.25109 Eigenvalues --- 0.25165 0.26281 0.26418 0.26538 0.26821 Eigenvalues --- 0.26990 0.27610 0.30375 0.31144 0.32767 Eigenvalues --- 0.34291 0.35211 0.37625 0.42602 0.42804 Eigenvalues --- 0.48570 0.56276 0.62321 Eigenvectors required to have negative eigenvalues: R8 R11 R5 D8 D10 1 0.57008 0.56313 -0.15914 0.15576 -0.15504 R13 R18 R16 D29 D17 1 -0.14846 -0.14795 0.13926 0.11345 -0.11029 RFO step: Lambda0=2.005908795D-02 Lambda=-8.55851236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.03491973 RMS(Int)= 0.00411891 Iteration 2 RMS(Cart)= 0.00299825 RMS(Int)= 0.00224086 Iteration 3 RMS(Cart)= 0.00002214 RMS(Int)= 0.00224072 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00224072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08888 0.00104 0.00000 -0.05576 -0.05576 2.03312 R2 2.41469 0.01168 0.00000 -0.05138 -0.05138 2.36331 R3 2.70529 0.01555 0.00000 -0.03221 -0.02986 2.67543 R4 2.63802 0.02378 0.00000 0.03796 0.04013 2.67815 R5 2.77090 0.01532 0.00000 -0.03065 -0.03288 2.73803 R6 2.03587 0.00181 0.00000 0.00011 0.00011 2.03598 R7 2.69805 0.01422 0.00000 -0.01895 -0.01964 2.67841 R8 3.62666 -0.03134 0.00000 0.09779 0.09794 3.72460 R9 2.03917 0.00182 0.00000 -0.00400 -0.00400 2.03517 R10 2.64538 0.03000 0.00000 0.04163 0.04057 2.68595 R11 3.64791 -0.03071 0.00000 0.09688 0.09702 3.74493 R12 2.06285 0.00047 0.00000 0.00003 0.00003 2.06288 R13 2.73077 0.00880 0.00000 -0.02814 -0.02807 2.70271 R14 2.86008 0.00069 0.00000 -0.00201 -0.00226 2.85782 R15 2.04863 0.00007 0.00000 0.00022 0.00022 2.04885 R16 2.57464 -0.00622 0.00000 0.02716 0.02732 2.60196 R17 2.05009 -0.00015 0.00000 -0.00125 -0.00125 2.04885 R18 2.72900 0.00846 0.00000 -0.02788 -0.02782 2.70119 R19 2.06151 0.00057 0.00000 0.00084 0.00084 2.06235 R20 2.85935 0.00108 0.00000 -0.00116 -0.00139 2.85796 R21 2.89973 -0.00065 0.00000 0.00072 0.00008 2.89981 R22 2.09707 0.00116 0.00000 0.00061 0.00061 2.09768 R23 2.09553 -0.00012 0.00000 -0.00028 -0.00028 2.09525 R24 2.09771 0.00095 0.00000 -0.00018 -0.00018 2.09752 R25 2.09535 -0.00010 0.00000 -0.00010 -0.00010 2.09525 A1 1.09625 -0.00612 0.00000 0.11400 0.11149 1.20775 A2 2.07867 0.01619 0.00000 0.07722 0.05955 2.13822 A3 2.05207 0.01938 0.00000 0.09983 0.08296 2.13503 A4 1.47705 0.03207 0.00000 0.15456 0.15438 1.63143 A5 1.61761 0.01305 0.00000 0.01972 0.02012 1.63773 A6 1.98363 -0.01574 0.00000 -0.00436 -0.01388 1.96975 A7 2.27659 -0.00274 0.00000 0.00520 0.00564 2.28223 A8 1.88843 -0.00270 0.00000 0.01126 0.00975 1.89819 A9 1.89242 0.00012 0.00000 -0.00413 -0.00395 1.88846 A10 1.94355 0.00172 0.00000 0.00274 0.00301 1.94656 A11 1.59162 0.00468 0.00000 -0.01193 -0.01231 1.57931 A12 1.78422 0.00147 0.00000 -0.01670 -0.01573 1.76849 A13 2.26998 -0.00185 0.00000 0.01149 0.01198 2.28196 A14 1.90133 -0.00498 0.00000 -0.00269 -0.00415 1.89717 A15 1.88507 0.00027 0.00000 -0.00114 -0.00087 1.88420 A16 1.95106 0.00338 0.00000 0.00799 0.00876 1.95983 A17 1.58347 0.00440 0.00000 -0.01241 -0.01283 1.57064 A18 1.77739 0.00167 0.00000 -0.01534 -0.01541 1.76197 A19 1.78670 0.01302 0.00000 -0.00331 -0.00124 1.78546 A20 1.81540 0.00580 0.00000 -0.03756 -0.03488 1.78052 A21 1.73337 0.00132 0.00000 -0.00207 -0.00195 1.73142 A22 1.69491 0.00146 0.00000 0.00031 -0.00003 1.69487 A23 1.74328 0.00359 0.00000 -0.00828 -0.00806 1.73522 A24 2.08786 -0.00048 0.00000 0.00343 0.00356 2.09142 A25 1.99515 -0.00065 0.00000 -0.00070 -0.00104 1.99411 A26 2.08127 -0.00210 0.00000 0.00232 0.00249 2.08376 A27 2.10314 -0.00115 0.00000 0.00343 0.00355 2.10669 A28 2.03830 -0.00051 0.00000 0.00430 0.00406 2.04237 A29 2.12866 0.00175 0.00000 -0.00752 -0.00741 2.12125 A30 2.12631 0.00216 0.00000 -0.00512 -0.00500 2.12131 A31 2.04238 -0.00127 0.00000 -0.00012 -0.00036 2.04203 A32 2.10182 -0.00081 0.00000 0.00531 0.00543 2.10725 A33 1.69351 0.00143 0.00000 -0.00065 -0.00098 1.69253 A34 1.73515 0.00137 0.00000 -0.00219 -0.00206 1.73309 A35 1.73908 0.00337 0.00000 -0.00832 -0.00812 1.73095 A36 2.08956 -0.00049 0.00000 0.00327 0.00340 2.09296 A37 2.08139 -0.00191 0.00000 0.00334 0.00351 2.08490 A38 1.99527 -0.00071 0.00000 -0.00103 -0.00138 1.99389 A39 1.95549 -0.00067 0.00000 0.00178 0.00174 1.95723 A40 1.91329 -0.00040 0.00000 0.00054 0.00056 1.91385 A41 1.89792 0.00110 0.00000 -0.00239 -0.00238 1.89554 A42 1.92317 -0.00076 0.00000 0.00064 0.00052 1.92369 A43 1.92552 0.00067 0.00000 -0.00236 -0.00221 1.92331 A44 1.84505 0.00012 0.00000 0.00173 0.00173 1.84678 A45 1.95511 -0.00038 0.00000 0.00291 0.00289 1.95800 A46 1.91198 -0.00021 0.00000 0.00186 0.00187 1.91385 A47 1.89892 0.00084 0.00000 -0.00376 -0.00376 1.89516 A48 1.92355 -0.00109 0.00000 -0.00070 -0.00084 1.92271 A49 1.92563 0.00076 0.00000 -0.00202 -0.00187 1.92376 A50 1.84529 0.00011 0.00000 0.00160 0.00160 1.84689 D1 2.24498 0.02493 0.00000 0.19803 0.19938 2.44436 D2 1.28993 0.01685 0.00000 -0.02111 -0.02312 1.26682 D3 -0.29100 -0.01288 0.00000 -0.11066 -0.11145 -0.40245 D4 -2.24413 -0.02388 0.00000 -0.18812 -0.19367 -2.43780 D5 -1.18725 -0.02813 0.00000 -0.06937 -0.06824 -1.25549 D6 0.30168 0.01239 0.00000 0.10792 0.10794 0.40962 D7 -0.01657 0.00002 0.00000 0.00315 0.00314 -0.01343 D8 2.48357 -0.00518 0.00000 0.03479 0.03550 2.51907 D9 -1.88236 -0.00546 0.00000 0.01523 0.01538 -1.86698 D10 -2.48826 0.00569 0.00000 -0.03100 -0.03070 -2.51896 D11 0.01188 0.00049 0.00000 0.00064 0.00166 0.01354 D12 1.92913 0.00021 0.00000 -0.01892 -0.01846 1.91067 D13 1.87237 0.00522 0.00000 -0.01511 -0.01526 1.85711 D14 -1.91067 0.00002 0.00000 0.01653 0.01709 -1.89358 D15 0.00657 -0.00026 0.00000 -0.00303 -0.00302 0.00355 D16 0.15763 0.00870 0.00000 0.06344 0.06497 0.22260 D17 -2.45178 0.01469 0.00000 0.03608 0.03764 -2.41413 D18 2.15278 0.00846 0.00000 0.05550 0.05701 2.20978 D19 3.13045 -0.00001 0.00000 0.00143 0.00107 3.13152 D20 -1.02889 0.00021 0.00000 0.00458 0.00429 -1.02460 D21 1.09055 -0.00068 0.00000 0.00500 0.00486 1.09541 D22 -0.81936 -0.00077 0.00000 0.00003 0.00017 -0.81919 D23 1.30448 -0.00055 0.00000 0.00318 0.00339 1.30787 D24 -2.85927 -0.00143 0.00000 0.00360 0.00396 -2.85531 D25 1.13824 0.00230 0.00000 -0.00189 -0.00117 1.13707 D26 -3.02110 0.00252 0.00000 0.00125 0.00205 -3.01906 D27 -0.90167 0.00163 0.00000 0.00167 0.00262 -0.89905 D28 -0.18129 -0.00909 0.00000 -0.06040 -0.06151 -0.24281 D29 2.44454 -0.01469 0.00000 -0.03271 -0.03329 2.41125 D30 -2.16997 -0.00827 0.00000 -0.05091 -0.05191 -2.22189 D31 1.01707 0.00072 0.00000 0.00192 0.00231 1.01938 D32 -3.14043 0.00094 0.00000 0.00461 0.00508 -3.13536 D33 -1.10105 0.00149 0.00000 0.00067 0.00090 -1.10015 D34 -1.30273 0.00066 0.00000 -0.00470 -0.00479 -1.30752 D35 0.82295 0.00088 0.00000 -0.00200 -0.00201 0.82094 D36 2.86233 0.00143 0.00000 -0.00594 -0.00619 2.85614 D37 3.01778 -0.00400 0.00000 -0.00848 -0.00953 3.00826 D38 -1.13972 -0.00378 0.00000 -0.00579 -0.00676 -1.14648 D39 0.89966 -0.00323 0.00000 -0.00973 -0.01094 0.88873 D40 -1.83026 -0.00142 0.00000 0.00230 0.00235 -1.82792 D41 1.14156 -0.00071 0.00000 0.00291 0.00295 1.14451 D42 0.00209 0.00092 0.00000 0.00100 0.00101 0.00311 D43 2.97391 0.00162 0.00000 0.00161 0.00162 2.97553 D44 2.61072 -0.00596 0.00000 0.01123 0.01118 2.62190 D45 -0.70065 -0.00525 0.00000 0.01184 0.01179 -0.68886 D46 -1.14796 0.00173 0.00000 -0.00687 -0.00651 -1.15447 D47 0.99286 0.00003 0.00000 -0.00444 -0.00426 0.98861 D48 3.00220 0.00056 0.00000 -0.00341 -0.00321 2.99898 D49 -2.98074 -0.00142 0.00000 -0.00003 0.00013 -2.98060 D50 -0.83992 -0.00312 0.00000 0.00239 0.00239 -0.83753 D51 1.16941 -0.00259 0.00000 0.00343 0.00344 1.17285 D52 0.66683 0.00503 0.00000 -0.01090 -0.01078 0.65605 D53 2.80765 0.00333 0.00000 -0.00847 -0.00852 2.79913 D54 -1.46621 0.00386 0.00000 -0.00744 -0.00747 -1.47368 D55 -2.96781 -0.00039 0.00000 -0.00162 -0.00160 -2.96941 D56 0.00400 -0.00001 0.00000 -0.00061 -0.00061 0.00340 D57 0.00134 0.00003 0.00000 0.00017 0.00017 0.00150 D58 2.97315 0.00040 0.00000 0.00118 0.00116 2.97431 D59 -1.14153 0.00086 0.00000 -0.00199 -0.00201 -1.14354 D60 -2.97560 -0.00153 0.00000 0.00009 0.00009 -2.97551 D61 0.69488 0.00517 0.00000 -0.01127 -0.01123 0.68366 D62 1.83280 0.00153 0.00000 -0.00206 -0.00209 1.83071 D63 -0.00127 -0.00085 0.00000 0.00002 0.00001 -0.00126 D64 -2.61397 0.00585 0.00000 -0.01134 -0.01131 -2.62528 D65 1.14472 -0.00194 0.00000 0.00608 0.00572 1.15044 D66 -0.99540 -0.00015 0.00000 0.00368 0.00349 -0.99191 D67 -3.00485 -0.00064 0.00000 0.00285 0.00265 -3.00220 D68 -0.66583 -0.00513 0.00000 0.01096 0.01083 -0.65500 D69 -2.80595 -0.00334 0.00000 0.00856 0.00860 -2.79735 D70 1.46778 -0.00382 0.00000 0.00772 0.00776 1.47554 D71 2.97740 0.00114 0.00000 -0.00098 -0.00116 2.97624 D72 0.83728 0.00293 0.00000 -0.00338 -0.00339 0.83389 D73 -1.17218 0.00244 0.00000 -0.00422 -0.00423 -1.17641 D74 0.00095 -0.00012 0.00000 -0.00097 -0.00096 -0.00001 D75 2.13449 -0.00141 0.00000 0.00293 0.00284 2.13733 D76 -2.11735 -0.00147 0.00000 0.00326 0.00317 -2.11418 D77 -2.13425 0.00139 0.00000 -0.00335 -0.00326 -2.13751 D78 -0.00071 0.00009 0.00000 0.00054 0.00054 -0.00017 D79 2.03063 0.00004 0.00000 0.00088 0.00088 2.03151 D80 2.11817 0.00130 0.00000 -0.00445 -0.00437 2.11381 D81 -2.03148 0.00000 0.00000 -0.00056 -0.00057 -2.03204 D82 -0.00013 -0.00005 0.00000 -0.00023 -0.00023 -0.00036 Item Value Threshold Converged? Maximum Force 0.032066 0.000450 NO RMS Force 0.008248 0.000300 NO Maximum Displacement 0.214045 0.001800 NO RMS Displacement 0.033962 0.001200 NO Predicted change in Energy=-2.127421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404972 1.092106 -0.262704 2 6 0 0.410407 0.374174 -1.290916 3 6 0 0.405154 1.823065 -1.290615 4 1 0 -2.480851 1.093207 -0.260243 5 1 0 0.632012 -0.328318 -2.077159 6 1 0 0.632157 2.527008 -2.073426 7 1 0 -1.851765 1.095838 -1.430772 8 8 0 -0.645718 -0.085612 -0.465025 9 8 0 -0.646301 2.274783 -0.447632 10 6 0 1.987444 -0.235959 -0.278282 11 1 0 1.841901 -1.314620 -0.361719 12 6 0 2.976163 0.412824 -1.082659 13 1 0 3.583150 -0.154966 -1.778850 14 6 0 2.976981 1.789720 -1.083266 15 1 0 3.583572 2.356226 -1.780844 16 6 0 1.992155 2.439585 -0.276423 17 1 0 1.846140 3.517971 -0.358907 18 6 0 1.645059 0.333855 1.080066 19 6 0 1.647805 1.868366 1.080924 20 1 0 0.655293 -0.048208 1.406552 21 1 0 2.376264 -0.050674 1.819542 22 1 0 0.659070 2.252548 1.407761 23 1 0 2.379993 2.249918 1.820968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206410 0.000000 3 C 2.206231 1.448901 0.000000 4 H 1.075882 3.152565 3.150140 0.000000 5 H 3.075574 1.077396 2.301862 3.874511 0.000000 6 H 3.080187 2.301345 1.076968 3.877401 2.855329 7 H 1.250608 2.378608 2.375328 1.328870 2.935163 8 O 1.415776 1.417356 2.330017 2.190723 2.071346 9 O 1.417217 2.332396 1.421346 2.190162 3.326496 10 C 3.643143 1.970974 2.787121 4.661831 2.254259 11 H 4.042811 2.400961 3.573816 4.949153 2.319344 12 C 4.508669 2.574484 2.939748 5.560422 2.652049 13 H 5.360528 3.253363 3.775003 6.374654 2.971238 14 C 4.512372 2.938399 2.580388 5.563311 3.312519 15 H 5.365475 3.773266 3.259897 6.378454 4.000785 16 C 3.654635 2.792319 1.981730 4.671272 3.571263 17 H 4.057561 3.579585 2.411892 4.961054 4.384111 18 C 3.417699 2.673490 3.061901 4.404109 3.381243 19 C 3.424524 3.064211 2.677766 4.409694 3.978786 20 H 2.886421 2.741297 3.292255 3.730474 3.495031 21 H 4.465361 3.704058 4.131495 5.406065 4.278291 22 H 2.897818 3.297421 2.744114 3.739707 4.336620 23 H 4.473050 4.132978 3.710006 5.412691 4.989803 6 7 8 9 10 6 H 0.000000 7 H 2.937877 0.000000 8 O 3.323508 1.945004 0.000000 9 O 2.083573 1.951824 2.360460 0.000000 10 C 3.562771 4.223913 2.644053 3.642680 0.000000 11 H 4.376247 4.538320 2.776577 4.368335 1.091629 12 C 3.308438 4.888412 3.707820 4.122183 1.430212 13 H 3.998515 5.587841 4.428800 5.056093 2.191927 14 C 2.649945 4.890707 4.125898 3.710456 2.393858 15 H 2.970795 5.590529 5.057751 4.435754 3.394811 16 C 2.255318 4.232481 3.656578 2.649136 2.675549 17 H 2.322786 4.548639 4.382514 2.786691 3.757454 18 C 3.972456 4.371807 2.794802 3.369183 1.512292 19 C 3.378650 4.376346 3.386478 2.786500 2.528039 20 H 4.329263 3.955323 2.279655 3.244755 2.156048 21 H 4.984131 5.454838 3.788515 4.436635 2.141583 22 H 3.492094 3.962264 3.267536 2.268694 3.286334 23 H 4.277618 5.460173 4.453694 3.782277 3.277275 11 12 13 14 15 11 H 0.000000 12 C 2.188691 0.000000 13 H 2.526857 1.084205 0.000000 14 C 3.383188 1.376896 2.152459 0.000000 15 H 4.303771 2.152492 2.511193 1.084204 0.000000 16 C 3.758179 2.392916 3.394149 1.429406 2.191538 17 H 4.832594 3.382707 4.303941 2.188687 2.527890 18 C 2.198855 2.540759 3.488345 2.928065 4.004076 19 C 3.500042 2.926470 4.002217 2.540986 3.489258 20 H 2.477624 3.434408 4.327878 3.868773 4.951324 21 H 2.577014 2.999580 3.796824 3.489155 4.495947 22 H 4.153895 3.867260 4.949835 3.433969 4.327895 23 H 4.214214 3.487318 4.493300 3.000459 3.799074 16 17 18 19 20 16 C 0.000000 17 H 1.091348 0.000000 18 C 2.528762 3.499953 0.000000 19 C 1.512369 2.198555 1.534513 0.000000 20 H 3.287661 4.153624 1.110045 2.182743 0.000000 21 H 3.277499 4.214487 1.108760 2.181496 1.769833 22 H 2.156056 2.476196 2.181958 1.109962 2.300759 23 H 2.141365 2.577754 2.181825 1.108759 2.903052 21 22 23 21 H 0.000000 22 H 2.902267 0.000000 23 H 2.300596 1.769837 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 -2.366788 0.005779 0.203839 2 6 0 -0.591934 -0.732408 -0.879315 3 6 0 -0.591044 0.716398 -0.895803 4 1 0 -3.441893 0.011902 0.244252 5 1 0 -0.401227 -1.444963 -1.664604 6 1 0 -0.388871 1.410185 -1.694331 7 1 0 -2.854562 -0.001917 -0.947698 8 8 0 -1.620147 -1.177711 -0.011338 9 8 0 -1.610129 1.182705 -0.021590 10 6 0 1.017310 -1.338110 0.084115 11 1 0 0.864348 -2.416976 0.018509 12 6 0 1.979720 -0.703264 -0.762197 13 1 0 2.559317 -1.281874 -1.472675 14 6 0 1.986341 0.673514 -0.778964 15 1 0 2.570291 1.229098 -1.504103 16 6 0 1.033403 1.337226 0.054461 17 1 0 0.889127 2.415253 -0.035447 18 6 0 0.725557 -0.751049 1.446931 19 6 0 0.734824 0.783340 1.429713 20 1 0 -0.253659 -1.124714 1.812595 21 1 0 1.480807 -1.130395 2.164597 22 1 0 -0.240109 1.175859 1.786715 23 1 0 1.494316 1.170018 2.138938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9406948 1.1441162 1.0500120 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 386.2259023329 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000146 -0.005406 0.000600 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.679300980813E-01 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0018 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 -0.033595548 0.001558500 -0.082961176 2 6 0.055707577 -0.029581756 0.019566574 3 6 0.055239309 0.030536453 0.021435870 4 1 -0.004768113 -0.000383848 0.041169261 5 1 -0.009067029 0.005036538 -0.008492807 6 1 -0.009967343 -0.004801099 -0.007876838 7 1 -0.010585380 0.000464528 0.003248873 8 8 0.002654960 -0.004531285 0.022461170 9 8 0.003816457 0.001895537 0.019388723 10 6 -0.047228680 0.008721008 -0.015809369 11 1 0.003874969 -0.000733981 0.001157798 12 6 0.009970784 0.018276922 -0.005761719 13 1 0.001807298 -0.001173101 0.002559432 14 6 0.009935495 -0.018434612 -0.005629169 15 1 0.001838346 0.001175422 0.002568535 16 6 -0.047227567 -0.008777335 -0.015215199 17 1 0.003684458 0.000641952 0.000943651 18 6 0.008218929 -0.003732700 0.003704757 19 6 0.008206665 0.003775960 0.003502500 20 1 -0.001052503 -0.000072193 -0.000519721 21 1 -0.000173288 0.000472129 0.000524425 22 1 -0.001126238 0.000164425 -0.000494614 23 1 -0.000163558 -0.000497463 0.000529042 ------------------------------------------------------------------- Cartesian Forces: Max 0.082961176 RMS 0.019496944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030274382 RMS 0.007005702 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10489 -0.04670 0.00108 0.00218 0.00312 Eigenvalues --- 0.01081 0.01202 0.01381 0.01699 0.01735 Eigenvalues --- 0.02186 0.02316 0.02365 0.02564 0.02956 Eigenvalues --- 0.03081 0.03116 0.03238 0.03297 0.03839 Eigenvalues --- 0.03949 0.04655 0.04676 0.05867 0.06083 Eigenvalues --- 0.06103 0.06620 0.06625 0.07163 0.07295 Eigenvalues --- 0.07707 0.08379 0.09574 0.10287 0.10433 Eigenvalues --- 0.10650 0.12002 0.12880 0.14888 0.15289 Eigenvalues --- 0.18275 0.23869 0.24410 0.24478 0.25109 Eigenvalues --- 0.25167 0.26258 0.26440 0.26649 0.26834 Eigenvalues --- 0.26987 0.27609 0.30314 0.31249 0.32769 Eigenvalues --- 0.34291 0.35173 0.37537 0.42371 0.42925 Eigenvalues --- 0.48581 0.56262 0.62328 Eigenvectors required to have negative eigenvalues: R8 R11 D1 D4 D17 1 0.53397 0.52515 -0.17321 0.16849 -0.15520 D29 D10 A1 D8 R5 1 0.15461 -0.15098 -0.15074 0.14662 -0.14127 RFO step: Lambda0=3.181465985D-02 Lambda=-6.22116413D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02828126 RMS(Int)= 0.00188637 Iteration 2 RMS(Cart)= 0.00137403 RMS(Int)= 0.00090244 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00090243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00486 0.00000 -0.02268 -0.02268 2.01044 R2 2.36331 0.00075 0.00000 -0.06617 -0.06617 2.29714 R3 2.67543 0.01521 0.00000 0.04221 0.04289 2.71832 R4 2.67815 0.01388 0.00000 0.00237 0.00312 2.68127 R5 2.73803 0.01509 0.00000 -0.03895 -0.03966 2.69837 R6 2.03598 0.00105 0.00000 -0.00775 -0.00775 2.02824 R7 2.67841 0.01774 0.00000 0.01785 0.01744 2.69585 R8 3.72460 -0.02952 0.00000 0.16436 0.16441 3.88901 R9 2.03517 0.00049 0.00000 -0.00522 -0.00522 2.02996 R10 2.68595 0.01466 0.00000 -0.01766 -0.01782 2.66814 R11 3.74493 -0.02959 0.00000 0.15909 0.15914 3.90407 R12 2.06288 0.00012 0.00000 -0.00192 -0.00192 2.06096 R13 2.70271 0.01173 0.00000 -0.03427 -0.03425 2.66846 R14 2.85782 0.00034 0.00000 -0.00605 -0.00611 2.85170 R15 2.04885 -0.00002 0.00000 0.00032 0.00032 2.04917 R16 2.60196 -0.01301 0.00000 0.02085 0.02092 2.62287 R17 2.04885 -0.00001 0.00000 0.00114 0.00114 2.04999 R18 2.70119 0.01185 0.00000 -0.03410 -0.03406 2.66713 R19 2.06235 0.00007 0.00000 -0.00222 -0.00222 2.06013 R20 2.85796 0.00010 0.00000 -0.00642 -0.00653 2.85143 R21 2.89981 -0.00046 0.00000 0.00279 0.00257 2.90238 R22 2.09768 0.00081 0.00000 -0.00014 -0.00014 2.09754 R23 2.09525 0.00007 0.00000 0.00113 0.00113 2.09638 R24 2.09752 0.00091 0.00000 0.00039 0.00039 2.09792 R25 2.09525 0.00007 0.00000 0.00104 0.00104 2.09629 A1 1.20775 0.00935 0.00000 0.09465 0.09355 1.30129 A2 2.13822 0.01185 0.00000 0.04177 0.03499 2.17321 A3 2.13503 0.01200 0.00000 0.02683 0.01985 2.15488 A4 1.63143 0.01534 0.00000 0.00314 0.00341 1.63485 A5 1.63773 0.01425 0.00000 0.07721 0.07706 1.71480 A6 1.96975 -0.01316 0.00000 -0.01597 -0.01943 1.95032 A7 2.28223 -0.00178 0.00000 0.02150 0.02095 2.30318 A8 1.89819 -0.00417 0.00000 0.00694 0.00619 1.90437 A9 1.88846 0.00001 0.00000 -0.00478 -0.00467 1.88380 A10 1.94656 0.00310 0.00000 0.00912 0.00818 1.95473 A11 1.57931 0.00360 0.00000 -0.03552 -0.03528 1.54403 A12 1.76849 0.00179 0.00000 -0.02440 -0.02448 1.74401 A13 2.28196 -0.00145 0.00000 0.01817 0.01771 2.29967 A14 1.89717 -0.00399 0.00000 0.01374 0.01314 1.91032 A15 1.88420 -0.00005 0.00000 -0.00556 -0.00545 1.87875 A16 1.95983 0.00257 0.00000 0.00016 -0.00075 1.95908 A17 1.57064 0.00368 0.00000 -0.03152 -0.03139 1.53925 A18 1.76197 0.00194 0.00000 -0.02107 -0.02075 1.74122 A19 1.78546 0.00741 0.00000 -0.02493 -0.02335 1.76212 A20 1.78052 0.00886 0.00000 -0.00454 -0.00320 1.77732 A21 1.73142 0.00086 0.00000 -0.01283 -0.01275 1.71867 A22 1.69487 0.00070 0.00000 -0.01040 -0.01037 1.68450 A23 1.73522 0.00301 0.00000 -0.02122 -0.02108 1.71414 A24 2.09142 0.00012 0.00000 0.00831 0.00809 2.09951 A25 1.99411 -0.00074 0.00000 0.00236 0.00182 1.99593 A26 2.08376 -0.00164 0.00000 0.01144 0.01107 2.09483 A27 2.10669 -0.00072 0.00000 0.00480 0.00491 2.11160 A28 2.04237 -0.00029 0.00000 0.00605 0.00582 2.04818 A29 2.12125 0.00110 0.00000 -0.01085 -0.01073 2.11052 A30 2.12131 0.00103 0.00000 -0.01214 -0.01203 2.10928 A31 2.04203 -0.00016 0.00000 0.00844 0.00823 2.05026 A32 2.10725 -0.00078 0.00000 0.00367 0.00377 2.11102 A33 1.69253 0.00069 0.00000 -0.00936 -0.00933 1.68319 A34 1.73309 0.00072 0.00000 -0.01333 -0.01326 1.71983 A35 1.73095 0.00309 0.00000 -0.01960 -0.01949 1.71147 A36 2.09296 0.00013 0.00000 0.00799 0.00778 2.10075 A37 2.08490 -0.00164 0.00000 0.01039 0.01005 2.09495 A38 1.99389 -0.00070 0.00000 0.00243 0.00196 1.99584 A39 1.95723 -0.00056 0.00000 0.00537 0.00519 1.96241 A40 1.91385 -0.00032 0.00000 0.00232 0.00235 1.91620 A41 1.89554 0.00089 0.00000 -0.00548 -0.00542 1.89012 A42 1.92369 -0.00058 0.00000 0.00156 0.00156 1.92525 A43 1.92331 0.00054 0.00000 -0.00514 -0.00505 1.91826 A44 1.84678 0.00009 0.00000 0.00101 0.00099 1.84778 A45 1.95800 -0.00061 0.00000 0.00468 0.00445 1.96245 A46 1.91385 -0.00033 0.00000 0.00163 0.00168 1.91554 A47 1.89516 0.00091 0.00000 -0.00470 -0.00463 1.89052 A48 1.92271 -0.00052 0.00000 0.00255 0.00256 1.92526 A49 1.92376 0.00052 0.00000 -0.00550 -0.00539 1.91837 A50 1.84689 0.00008 0.00000 0.00103 0.00100 1.84789 D1 2.44436 0.03027 0.00000 0.14088 0.14270 2.58706 D2 1.26682 0.01119 0.00000 0.03329 0.03291 1.29973 D3 -0.40245 -0.00958 0.00000 -0.05059 -0.05000 -0.45245 D4 -2.43780 -0.03003 0.00000 -0.14408 -0.14383 -2.58163 D5 -1.25549 -0.01172 0.00000 0.01499 0.01602 -1.23947 D6 0.40962 0.00972 0.00000 0.04988 0.04952 0.45914 D7 -0.01343 0.00020 0.00000 0.00307 0.00311 -0.01032 D8 2.51907 -0.00461 0.00000 0.06400 0.06437 2.58345 D9 -1.86698 -0.00422 0.00000 0.04344 0.04387 -1.82311 D10 -2.51896 0.00449 0.00000 -0.06748 -0.06822 -2.58718 D11 0.01354 -0.00032 0.00000 -0.00655 -0.00695 0.00659 D12 1.91067 0.00007 0.00000 -0.02711 -0.02746 1.88322 D13 1.85711 0.00436 0.00000 -0.04028 -0.04065 1.81646 D14 -1.89358 -0.00044 0.00000 0.02066 0.02062 -1.87296 D15 0.00355 -0.00005 0.00000 0.00010 0.00012 0.00367 D16 0.22260 0.00743 0.00000 0.03426 0.03486 0.25747 D17 -2.41413 0.01217 0.00000 -0.02679 -0.02638 -2.44051 D18 2.20978 0.00673 0.00000 0.02025 0.02070 2.23048 D19 3.13152 -0.00046 0.00000 -0.00169 -0.00184 3.12968 D20 -1.02460 0.00007 0.00000 0.00101 0.00086 -1.02374 D21 1.09541 -0.00071 0.00000 0.00488 0.00475 1.10016 D22 -0.81919 -0.00075 0.00000 0.00401 0.00404 -0.81515 D23 1.30787 -0.00022 0.00000 0.00672 0.00674 1.31461 D24 -2.85531 -0.00100 0.00000 0.01058 0.01063 -2.84468 D25 1.13707 0.00337 0.00000 0.00334 0.00374 1.14081 D26 -3.01906 0.00390 0.00000 0.00605 0.00644 -3.01261 D27 -0.89905 0.00313 0.00000 0.00991 0.01033 -0.88871 D28 -0.24281 -0.00726 0.00000 -0.02861 -0.02921 -0.27202 D29 2.41125 -0.01213 0.00000 0.02597 0.02515 2.43641 D30 -2.22189 -0.00665 0.00000 -0.01779 -0.01827 -2.24016 D31 1.01938 -0.00005 0.00000 -0.00240 -0.00233 1.01705 D32 -3.13536 0.00045 0.00000 0.00013 0.00021 -3.13515 D33 -1.10015 0.00073 0.00000 -0.00600 -0.00591 -1.10607 D34 -1.30752 -0.00008 0.00000 -0.00656 -0.00664 -1.31416 D35 0.82094 0.00042 0.00000 -0.00403 -0.00411 0.81683 D36 2.85614 0.00069 0.00000 -0.01016 -0.01023 2.84591 D37 3.00826 -0.00364 0.00000 0.00159 0.00134 3.00959 D38 -1.14648 -0.00314 0.00000 0.00412 0.00387 -1.14261 D39 0.88873 -0.00287 0.00000 -0.00201 -0.00225 0.88647 D40 -1.82792 -0.00101 0.00000 0.01023 0.01021 -1.81770 D41 1.14451 -0.00034 0.00000 0.00915 0.00912 1.15363 D42 0.00311 0.00048 0.00000 -0.00917 -0.00924 -0.00614 D43 2.97553 0.00115 0.00000 -0.01025 -0.01034 2.96520 D44 2.62190 -0.00454 0.00000 0.03850 0.03859 2.66049 D45 -0.68886 -0.00387 0.00000 0.03742 0.03750 -0.65136 D46 -1.15447 0.00139 0.00000 -0.01398 -0.01382 -1.16829 D47 0.98861 0.00003 0.00000 -0.00664 -0.00652 0.98208 D48 2.99898 0.00046 0.00000 -0.00721 -0.00707 2.99191 D49 -2.98060 -0.00090 0.00000 0.01069 0.01073 -2.96987 D50 -0.83753 -0.00226 0.00000 0.01803 0.01802 -0.81950 D51 1.17285 -0.00184 0.00000 0.01746 0.01747 1.19032 D52 0.65605 0.00358 0.00000 -0.03597 -0.03602 0.62004 D53 2.79913 0.00222 0.00000 -0.02863 -0.02872 2.77040 D54 -1.47368 0.00265 0.00000 -0.02920 -0.02927 -1.50295 D55 -2.96941 -0.00048 0.00000 -0.00106 -0.00104 -2.97045 D56 0.00340 -0.00002 0.00000 -0.00079 -0.00079 0.00261 D57 0.00150 0.00001 0.00000 -0.00051 -0.00051 0.00099 D58 2.97431 0.00047 0.00000 -0.00025 -0.00026 2.97405 D59 -1.14354 0.00029 0.00000 -0.00993 -0.00992 -1.15346 D60 -2.97551 -0.00103 0.00000 0.00953 0.00960 -2.96591 D61 0.68366 0.00392 0.00000 -0.03600 -0.03607 0.64759 D62 1.83071 0.00094 0.00000 -0.01130 -0.01128 1.81942 D63 -0.00126 -0.00038 0.00000 0.00817 0.00824 0.00698 D64 -2.62528 0.00457 0.00000 -0.03736 -0.03743 -2.66271 D65 1.15044 -0.00131 0.00000 0.01535 0.01520 1.16564 D66 -0.99191 0.00001 0.00000 0.00772 0.00762 -0.98428 D67 -3.00220 -0.00042 0.00000 0.00821 0.00809 -2.99412 D68 -0.65500 -0.00354 0.00000 0.03548 0.03550 -0.61950 D69 -2.79735 -0.00223 0.00000 0.02785 0.02793 -2.76942 D70 1.47554 -0.00265 0.00000 0.02834 0.02839 1.50393 D71 2.97624 0.00088 0.00000 -0.00900 -0.00905 2.96719 D72 0.83389 0.00219 0.00000 -0.01664 -0.01663 0.81726 D73 -1.17641 0.00177 0.00000 -0.01614 -0.01616 -1.19257 D74 -0.00001 -0.00001 0.00000 0.00063 0.00061 0.00060 D75 2.13733 -0.00122 0.00000 0.00779 0.00775 2.14507 D76 -2.11418 -0.00112 0.00000 0.00729 0.00728 -2.10689 D77 -2.13751 0.00121 0.00000 -0.00721 -0.00718 -2.14469 D78 -0.00017 -0.00001 0.00000 -0.00005 -0.00005 -0.00022 D79 2.03151 0.00009 0.00000 -0.00054 -0.00051 2.03100 D80 2.11381 0.00112 0.00000 -0.00632 -0.00632 2.10749 D81 -2.03204 -0.00009 0.00000 0.00084 0.00082 -2.03123 D82 -0.00036 0.00001 0.00000 0.00035 0.00035 -0.00001 Item Value Threshold Converged? Maximum Force 0.030274 0.000450 NO RMS Force 0.007006 0.000300 NO Maximum Displacement 0.184980 0.001800 NO RMS Displacement 0.027979 0.001200 NO Predicted change in Energy=-3.458455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437086 1.108724 -0.302581 2 6 0 0.381297 0.385197 -1.329605 3 6 0 0.374694 1.813095 -1.327085 4 1 0 -2.491531 1.126741 -0.162356 5 1 0 0.634386 -0.329956 -2.088860 6 1 0 0.629993 2.531076 -2.084214 7 1 0 -1.913146 1.053088 -1.419693 8 8 0 -0.658059 -0.088223 -0.474763 9 8 0 -0.650560 2.277073 -0.474389 10 6 0 2.028087 -0.242753 -0.267052 11 1 0 1.875586 -1.319021 -0.355542 12 6 0 2.992657 0.408124 -1.067022 13 1 0 3.598349 -0.147578 -1.774266 14 6 0 2.991066 1.796088 -1.065333 15 1 0 3.595473 2.353963 -1.772631 16 6 0 2.028611 2.445079 -0.262529 17 1 0 1.874698 3.520945 -0.347967 18 6 0 1.649536 0.331124 1.076309 19 6 0 1.650322 1.866995 1.078939 20 1 0 0.654685 -0.054138 1.382714 21 1 0 2.367661 -0.048289 1.831967 22 1 0 0.655626 2.252306 1.386495 23 1 0 2.368766 2.243178 1.835833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210156 0.000000 3 C 2.197337 1.427915 0.000000 4 H 1.063881 3.188338 3.169056 0.000000 5 H 3.090565 1.073296 2.289194 3.950284 0.000000 6 H 3.077356 2.288248 1.074207 3.925507 2.861039 7 H 1.215594 2.391373 2.412550 1.385947 2.974982 8 O 1.438475 1.426585 2.325519 2.221566 2.081864 9 O 1.418866 2.318474 1.411917 2.193126 3.324786 10 C 3.719567 2.057974 2.843218 4.723708 2.295428 11 H 4.107377 2.466993 3.606483 5.009070 2.350152 12 C 4.549487 2.624628 2.982500 5.604565 2.674015 13 H 5.394419 3.291048 3.799495 6.427191 2.986186 14 C 4.545634 2.978480 2.629488 5.596629 3.334907 15 H 5.388721 3.795159 3.296129 6.414879 4.008922 16 C 3.714634 2.845243 2.065944 4.709537 3.602800 17 H 4.097412 3.609262 2.474962 4.983033 4.404375 18 C 3.468895 2.720253 3.098025 4.394967 3.389077 19 C 3.466361 3.099554 2.723799 4.386768 3.986686 20 H 2.927110 2.761238 3.302721 3.698702 3.482573 21 H 4.513432 3.758868 4.173281 5.382357 4.296098 22 H 2.922362 3.307348 2.763213 3.683806 4.329737 23 H 4.510466 4.173982 3.763687 5.372306 5.003229 6 7 8 9 10 6 H 0.000000 7 H 3.015559 0.000000 8 O 3.333187 1.941836 0.000000 9 O 2.072648 1.996463 2.365308 0.000000 10 C 3.598732 4.305938 2.698593 3.683430 0.000000 11 H 4.400347 4.594976 2.819297 4.396297 1.090615 12 C 3.335234 4.960570 3.731603 4.137295 1.412087 13 H 4.010286 5.651893 4.450758 5.061802 2.178641 14 C 2.674507 4.972817 4.149158 3.720484 2.391956 15 H 2.987059 5.671131 5.073585 4.440736 3.386208 16 C 2.298274 4.337524 3.698765 2.692781 2.687836 17 H 2.354503 4.646146 4.411012 2.817823 3.767691 18 C 3.983486 4.409530 2.811880 3.388484 1.509057 19 C 3.389338 4.427630 3.400807 2.806251 2.530896 20 H 4.324759 3.958938 2.274793 3.253774 2.154886 21 H 5.000909 5.487407 3.804941 4.453790 2.135182 22 H 3.481982 3.988910 3.266209 2.273680 3.292899 23 H 4.298021 5.509041 4.464970 3.801920 3.273842 11 12 13 14 15 11 H 0.000000 12 C 2.176484 0.000000 13 H 2.520510 1.084372 0.000000 14 C 3.384080 1.387965 2.156204 0.000000 15 H 4.296157 2.155820 2.501544 1.084805 0.000000 16 C 3.768357 2.392860 3.386931 1.411383 2.178018 17 H 4.839972 3.384749 4.296902 2.176241 2.520432 18 C 2.196423 2.530567 3.486088 2.921036 3.999376 19 C 3.501311 2.921526 3.999262 2.529926 3.486000 20 H 2.472258 3.417749 4.317455 3.856805 4.939979 21 H 2.577226 3.000511 3.811741 3.490660 4.502384 22 H 4.156606 3.857780 4.940595 3.416706 4.316609 23 H 4.211249 3.490449 4.501157 3.000652 3.812886 16 17 18 19 20 16 C 0.000000 17 H 1.090173 0.000000 18 C 2.530809 3.500603 0.000000 19 C 1.508913 2.195895 1.535874 0.000000 20 H 3.292505 4.155107 1.109973 2.185023 0.000000 21 H 3.273951 4.211242 1.109359 2.179436 1.770917 22 H 2.154422 2.470616 2.185181 1.110169 2.306447 23 H 2.135320 2.577940 2.179477 1.109308 2.901905 21 22 23 21 H 0.000000 22 H 2.902111 0.000000 23 H 2.291471 1.771111 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 -2.397291 0.014632 0.206377 2 6 0 -0.633418 -0.718976 -0.905090 3 6 0 -0.637412 0.708921 -0.911246 4 1 0 -3.443438 0.035677 0.398670 5 1 0 -0.419592 -1.439346 -1.671452 6 1 0 -0.418787 1.421662 -1.684629 7 1 0 -2.928343 -0.046966 -0.885345 8 8 0 -1.629855 -1.184951 0.003274 9 8 0 -1.618244 1.180281 -0.011635 10 6 0 1.063021 -1.343682 0.078320 11 1 0 0.904446 -2.420165 0.004297 12 6 0 1.987796 -0.699759 -0.772646 13 1 0 2.556650 -1.261081 -1.505576 14 6 0 1.988698 0.688188 -0.779630 15 1 0 2.558196 1.240423 -1.519569 16 6 0 1.068431 1.344119 0.065867 17 1 0 0.912330 2.419746 -0.018603 18 6 0 0.752652 -0.760702 1.435175 19 6 0 0.756232 0.775152 1.428081 20 1 0 -0.226419 -1.142018 1.793024 21 1 0 1.506763 -1.136883 2.156620 22 1 0 -0.221292 1.164398 1.782215 23 1 0 1.512032 1.154558 2.145982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9323929 1.1221692 1.0319604 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 384.8466694847 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002474 -0.004643 -0.000808 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.665017456876E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0018 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 -0.030835383 -0.009215478 -0.081888155 2 6 0.034126516 -0.018011180 0.015076290 3 6 0.041305278 0.014759663 0.008539328 4 1 -0.001584861 -0.000287479 0.046464080 5 1 -0.005631054 0.003042398 -0.005178042 6 1 -0.005355293 -0.003170954 -0.005243186 7 1 -0.005426889 0.004656517 0.000307800 8 8 0.003732645 0.006425950 0.018584244 9 8 -0.002309212 0.001636383 0.019581053 10 6 -0.025983221 0.004080609 -0.009010058 11 1 0.002039042 -0.000334384 0.000302852 12 6 0.004893841 0.009997827 -0.002676697 13 1 0.000989347 -0.000877438 0.001261730 14 6 0.005411533 -0.009786470 -0.003066212 15 1 0.000918138 0.000825006 0.001357438 16 6 -0.025467845 -0.004135244 -0.008493572 17 1 0.001934351 0.000411088 0.000128729 18 6 0.004980242 -0.002397203 0.002069882 19 6 0.004724579 0.002445282 0.001981905 20 1 -0.001119573 0.000082448 -0.000445556 21 1 -0.000192413 0.000138923 0.000356846 22 1 -0.000975564 -0.000162281 -0.000359642 23 1 -0.000174205 -0.000123982 0.000348944 ------------------------------------------------------------------- Cartesian Forces: Max 0.081888155 RMS 0.015442605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032132729 RMS 0.005721197 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10532 -0.03320 0.00108 0.00218 0.00312 Eigenvalues --- 0.01081 0.01202 0.01382 0.01703 0.01752 Eigenvalues --- 0.02183 0.02350 0.02365 0.02571 0.02956 Eigenvalues --- 0.03081 0.03116 0.03239 0.03297 0.03829 Eigenvalues --- 0.03949 0.04659 0.04677 0.05381 0.05972 Eigenvalues --- 0.06092 0.06621 0.06626 0.07164 0.07331 Eigenvalues --- 0.07736 0.09454 0.09628 0.10289 0.10433 Eigenvalues --- 0.10657 0.12049 0.12899 0.14902 0.15222 Eigenvalues --- 0.17922 0.23873 0.24451 0.24479 0.25109 Eigenvalues --- 0.25172 0.26367 0.26437 0.26776 0.26836 Eigenvalues --- 0.26985 0.27610 0.30283 0.31301 0.32767 Eigenvalues --- 0.34294 0.35295 0.37562 0.42226 0.42890 Eigenvalues --- 0.48597 0.56251 0.62306 Eigenvectors required to have negative eigenvalues: R8 R11 D1 D4 A1 1 -0.52969 -0.52203 0.19658 -0.19130 0.17533 D29 D17 D10 D8 R5 1 -0.15572 0.15460 0.14421 -0.14388 0.14074 RFO step: Lambda0=1.750236882D-02 Lambda=-5.98890433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03114524 RMS(Int)= 0.00226307 Iteration 2 RMS(Cart)= 0.00162461 RMS(Int)= 0.00114863 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00114863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01044 0.00769 0.00000 0.00937 0.00937 2.01981 R2 2.29714 0.00163 0.00000 -0.03423 -0.03423 2.26291 R3 2.71832 0.00555 0.00000 -0.00851 -0.00742 2.71091 R4 2.68127 0.01037 0.00000 0.01577 0.01680 2.69807 R5 2.69837 0.00710 0.00000 -0.04724 -0.04832 2.65004 R6 2.02824 0.00031 0.00000 -0.00738 -0.00738 2.02085 R7 2.69585 0.00936 0.00000 -0.00375 -0.00409 2.69177 R8 3.88901 -0.01680 0.00000 0.17090 0.17095 4.05995 R9 2.02996 0.00030 0.00000 -0.00849 -0.00849 2.02147 R10 2.66814 0.01762 0.00000 0.01867 0.01815 2.68629 R11 3.90407 -0.01653 0.00000 0.16767 0.16775 4.07182 R12 2.06096 0.00002 0.00000 -0.00200 -0.00200 2.05896 R13 2.66846 0.00649 0.00000 -0.03871 -0.03868 2.62978 R14 2.85170 -0.00025 0.00000 -0.00696 -0.00706 2.84464 R15 2.04917 0.00018 0.00000 0.00106 0.00106 2.05022 R16 2.62287 -0.00598 0.00000 0.02855 0.02863 2.65150 R17 2.04999 0.00005 0.00000 0.00046 0.00046 2.05045 R18 2.66713 0.00644 0.00000 -0.03814 -0.03809 2.62904 R19 2.06013 0.00012 0.00000 -0.00139 -0.00139 2.05873 R20 2.85143 -0.00009 0.00000 -0.00674 -0.00685 2.84458 R21 2.90238 -0.00050 0.00000 0.00257 0.00229 2.90467 R22 2.09754 0.00085 0.00000 0.00137 0.00137 2.09892 R23 2.09638 0.00007 0.00000 0.00092 0.00092 2.09731 R24 2.09792 0.00072 0.00000 0.00098 0.00098 2.09890 R25 2.09629 0.00008 0.00000 0.00100 0.00100 2.09729 A1 1.30129 0.01400 0.00000 0.10319 0.10210 1.40340 A2 2.17321 0.00734 0.00000 0.01927 0.01029 2.18350 A3 2.15488 0.00884 0.00000 0.02647 0.01737 2.17225 A4 1.63485 0.01647 0.00000 0.06703 0.06701 1.70186 A5 1.71480 0.00731 0.00000 0.02409 0.02433 1.73912 A6 1.95032 -0.01238 0.00000 -0.02510 -0.02927 1.92104 A7 2.30318 -0.00044 0.00000 0.02069 0.02024 2.32342 A8 1.90437 -0.00371 0.00000 0.00400 0.00327 1.90765 A9 1.88380 0.00012 0.00000 -0.00573 -0.00559 1.87821 A10 1.95473 0.00275 0.00000 0.00477 0.00405 1.95878 A11 1.54403 0.00165 0.00000 -0.03229 -0.03209 1.51194 A12 1.74401 0.00151 0.00000 -0.01860 -0.01841 1.72560 A13 2.29967 -0.00004 0.00000 0.02199 0.02169 2.32136 A14 1.91032 -0.00481 0.00000 0.00006 -0.00070 1.90962 A15 1.87875 0.00029 0.00000 -0.00332 -0.00318 1.87557 A16 1.95908 0.00362 0.00000 0.00537 0.00479 1.96387 A17 1.53925 0.00149 0.00000 -0.03162 -0.03147 1.50779 A18 1.74122 0.00134 0.00000 -0.01932 -0.01932 1.72190 A19 1.76212 0.00983 0.00000 0.00315 0.00524 1.76735 A20 1.77732 0.00598 0.00000 -0.00916 -0.00703 1.77029 A21 1.71867 0.00043 0.00000 -0.01314 -0.01306 1.70560 A22 1.68450 0.00005 0.00000 -0.00964 -0.00965 1.67484 A23 1.71414 0.00177 0.00000 -0.02066 -0.02052 1.69361 A24 2.09951 0.00033 0.00000 0.00822 0.00802 2.10753 A25 1.99593 -0.00059 0.00000 0.00100 0.00045 1.99637 A26 2.09483 -0.00074 0.00000 0.01038 0.01005 2.10488 A27 2.11160 -0.00058 0.00000 0.00445 0.00457 2.11617 A28 2.04818 -0.00013 0.00000 0.00700 0.00675 2.05493 A29 2.11052 0.00076 0.00000 -0.01154 -0.01143 2.09909 A30 2.10928 0.00097 0.00000 -0.01069 -0.01058 2.09869 A31 2.05026 -0.00053 0.00000 0.00544 0.00522 2.05547 A32 2.11102 -0.00040 0.00000 0.00504 0.00515 2.11617 A33 1.68319 -0.00001 0.00000 -0.00995 -0.00994 1.67325 A34 1.71983 0.00048 0.00000 -0.01288 -0.01282 1.70701 A35 1.71147 0.00167 0.00000 -0.02012 -0.01999 1.69148 A36 2.10075 0.00031 0.00000 0.00770 0.00749 2.10823 A37 2.09495 -0.00064 0.00000 0.01062 0.01030 2.10525 A38 1.99584 -0.00062 0.00000 0.00094 0.00041 1.99625 A39 1.96241 -0.00023 0.00000 0.00475 0.00456 1.96698 A40 1.91620 -0.00026 0.00000 0.00164 0.00169 1.91789 A41 1.89012 0.00054 0.00000 -0.00474 -0.00468 1.88544 A42 1.92525 -0.00054 0.00000 0.00125 0.00124 1.92649 A43 1.91826 0.00042 0.00000 -0.00460 -0.00450 1.91376 A44 1.84778 0.00012 0.00000 0.00137 0.00134 1.84912 A45 1.96245 -0.00013 0.00000 0.00484 0.00465 1.96710 A46 1.91554 -0.00015 0.00000 0.00218 0.00222 1.91776 A47 1.89052 0.00042 0.00000 -0.00518 -0.00511 1.88541 A48 1.92526 -0.00069 0.00000 0.00100 0.00100 1.92626 A49 1.91837 0.00046 0.00000 -0.00455 -0.00445 1.91391 A50 1.84789 0.00012 0.00000 0.00136 0.00134 1.84923 D1 2.58706 0.03213 0.00000 0.17276 0.17215 2.75920 D2 1.29973 0.00452 0.00000 0.00259 0.00169 1.30142 D3 -0.45245 -0.00857 0.00000 -0.04806 -0.04701 -0.49946 D4 -2.58163 -0.03204 0.00000 -0.17189 -0.17241 -2.75404 D5 -1.23947 -0.01058 0.00000 -0.03279 -0.03225 -1.27172 D6 0.45914 0.00808 0.00000 0.04576 0.04457 0.50371 D7 -0.01032 -0.00001 0.00000 0.00237 0.00238 -0.00794 D8 2.58345 -0.00197 0.00000 0.06318 0.06378 2.64722 D9 -1.82311 -0.00244 0.00000 0.03942 0.03983 -1.78328 D10 -2.58718 0.00239 0.00000 -0.06107 -0.06146 -2.64864 D11 0.00659 0.00042 0.00000 -0.00027 -0.00006 0.00652 D12 1.88322 -0.00005 0.00000 -0.02403 -0.02401 1.85921 D13 1.81646 0.00227 0.00000 -0.03881 -0.03919 1.77727 D14 -1.87296 0.00030 0.00000 0.02200 0.02220 -1.85076 D15 0.00367 -0.00016 0.00000 -0.00176 -0.00174 0.00193 D16 0.25747 0.00659 0.00000 0.03259 0.03312 0.29059 D17 -2.44051 0.00910 0.00000 -0.02293 -0.02216 -2.46267 D18 2.23048 0.00615 0.00000 0.01919 0.01977 2.25025 D19 3.12968 -0.00049 0.00000 -0.00052 -0.00065 3.12903 D20 -1.02374 -0.00004 0.00000 0.00262 0.00250 -1.02124 D21 1.10016 -0.00040 0.00000 0.00643 0.00634 1.10650 D22 -0.81515 -0.00024 0.00000 0.00669 0.00679 -0.80836 D23 1.31461 0.00021 0.00000 0.00984 0.00994 1.32455 D24 -2.84468 -0.00015 0.00000 0.01365 0.01378 -2.83090 D25 1.14081 0.00292 0.00000 0.00501 0.00534 1.14615 D26 -3.01261 0.00337 0.00000 0.00816 0.00850 -3.00412 D27 -0.88871 0.00301 0.00000 0.01197 0.01234 -0.87638 D28 -0.27202 -0.00675 0.00000 -0.02967 -0.03018 -0.30219 D29 2.43641 -0.00894 0.00000 0.02448 0.02389 2.46029 D30 -2.24016 -0.00607 0.00000 -0.01721 -0.01776 -2.25791 D31 1.01705 0.00053 0.00000 0.00065 0.00082 1.01787 D32 -3.13515 0.00095 0.00000 0.00323 0.00340 -3.13174 D33 -1.10607 0.00082 0.00000 -0.00356 -0.00343 -1.10950 D34 -1.31416 -0.00012 0.00000 -0.00933 -0.00938 -1.32354 D35 0.81683 0.00031 0.00000 -0.00675 -0.00679 0.81004 D36 2.84591 0.00018 0.00000 -0.01354 -0.01362 2.83228 D37 3.00959 -0.00410 0.00000 -0.00861 -0.00903 3.00056 D38 -1.14261 -0.00368 0.00000 -0.00603 -0.00644 -1.14905 D39 0.88647 -0.00381 0.00000 -0.01283 -0.01327 0.87320 D40 -1.81770 -0.00045 0.00000 0.01125 0.01123 -1.80647 D41 1.15363 -0.00009 0.00000 0.00946 0.00942 1.16305 D42 -0.00614 0.00018 0.00000 -0.00828 -0.00836 -0.01450 D43 2.96520 0.00054 0.00000 -0.01007 -0.01018 2.95502 D44 2.66049 -0.00238 0.00000 0.03903 0.03911 2.69960 D45 -0.65136 -0.00202 0.00000 0.03724 0.03729 -0.61407 D46 -1.16829 0.00099 0.00000 -0.01394 -0.01374 -1.18202 D47 0.98208 -0.00006 0.00000 -0.00782 -0.00768 0.97440 D48 2.99191 0.00024 0.00000 -0.00793 -0.00777 2.98414 D49 -2.96987 -0.00022 0.00000 0.01093 0.01096 -2.95891 D50 -0.81950 -0.00128 0.00000 0.01705 0.01702 -0.80248 D51 1.19032 -0.00097 0.00000 0.01693 0.01693 1.20725 D52 0.62004 0.00195 0.00000 -0.03541 -0.03543 0.58460 D53 2.77040 0.00090 0.00000 -0.02929 -0.02937 2.74103 D54 -1.50295 0.00121 0.00000 -0.02941 -0.02946 -1.53242 D55 -2.97045 -0.00020 0.00000 0.00012 0.00014 -2.97032 D56 0.00261 -0.00001 0.00000 -0.00073 -0.00073 0.00188 D57 0.00099 0.00003 0.00000 -0.00002 -0.00003 0.00096 D58 2.97405 0.00021 0.00000 -0.00087 -0.00090 2.97316 D59 -1.15346 0.00019 0.00000 -0.00893 -0.00889 -1.16235 D60 -2.96591 -0.00046 0.00000 0.01065 0.01076 -2.95515 D61 0.64759 0.00200 0.00000 -0.03621 -0.03626 0.61133 D62 1.81942 0.00051 0.00000 -0.01137 -0.01136 1.80806 D63 0.00698 -0.00013 0.00000 0.00821 0.00828 0.01526 D64 -2.66271 0.00233 0.00000 -0.03865 -0.03873 -2.70145 D65 1.16564 -0.00111 0.00000 0.01393 0.01375 1.17939 D66 -0.98428 -0.00002 0.00000 0.00767 0.00754 -0.97674 D67 -2.99412 -0.00031 0.00000 0.00774 0.00760 -2.98652 D68 -0.61950 -0.00196 0.00000 0.03538 0.03539 -0.58410 D69 -2.76942 -0.00088 0.00000 0.02911 0.02919 -2.74023 D70 1.50393 -0.00117 0.00000 0.02919 0.02925 1.53318 D71 2.96719 0.00011 0.00000 -0.01037 -0.01040 2.95678 D72 0.81726 0.00120 0.00000 -0.01663 -0.01661 0.80065 D73 -1.19257 0.00090 0.00000 -0.01655 -0.01655 -1.20912 D74 0.00060 -0.00007 0.00000 -0.00039 -0.00038 0.00022 D75 2.14507 -0.00086 0.00000 0.00659 0.00655 2.15163 D76 -2.10689 -0.00084 0.00000 0.00613 0.00612 -2.10077 D77 -2.14469 0.00083 0.00000 -0.00678 -0.00674 -2.15143 D78 -0.00022 0.00004 0.00000 0.00020 0.00020 -0.00003 D79 2.03100 0.00006 0.00000 -0.00026 -0.00023 2.03077 D80 2.10749 0.00075 0.00000 -0.00645 -0.00643 2.10106 D81 -2.03123 -0.00004 0.00000 0.00053 0.00050 -2.03073 D82 -0.00001 -0.00002 0.00000 0.00007 0.00008 0.00007 Item Value Threshold Converged? Maximum Force 0.032133 0.000450 NO RMS Force 0.005721 0.000300 NO Maximum Displacement 0.221503 0.001800 NO RMS Displacement 0.031022 0.001200 NO Predicted change in Energy=-1.206817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473842 1.100439 -0.342972 2 6 0 0.352312 0.397555 -1.370661 3 6 0 0.348315 1.799893 -1.369685 4 1 0 -2.500319 1.108273 -0.045142 5 1 0 0.631759 -0.332129 -2.100773 6 1 0 0.630014 2.530805 -2.098180 7 1 0 -1.994581 1.077143 -1.421049 8 8 0 -0.668817 -0.076758 -0.498138 9 8 0 -0.667014 2.268873 -0.492254 10 6 0 2.069579 -0.248441 -0.252870 11 1 0 1.908484 -1.322125 -0.344432 12 6 0 3.010945 0.400090 -1.046494 13 1 0 3.614781 -0.146152 -1.763487 14 6 0 3.010371 1.803204 -1.045744 15 1 0 3.613279 2.350393 -1.762974 16 6 0 2.070499 2.450597 -0.250107 17 1 0 1.908368 3.524148 -0.339942 18 6 0 1.655275 0.331292 1.073118 19 6 0 1.655983 1.868375 1.074689 20 1 0 0.653810 -0.055326 1.358160 21 1 0 2.358030 -0.043039 1.846276 22 1 0 0.654793 2.255092 1.360517 23 1 0 2.359087 2.240637 1.848513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210211 0.000000 3 C 2.205365 1.402343 0.000000 4 H 1.068839 3.224845 3.216748 0.000000 5 H 3.094458 1.069389 2.271639 4.013762 0.000000 6 H 3.090779 2.270937 1.069716 4.004691 2.862935 7 H 1.197482 2.443826 2.452381 1.466240 3.057079 8 O 1.434551 1.424421 2.305639 2.227982 2.079699 9 O 1.427758 2.304876 1.421521 2.215380 3.322552 10 C 3.792549 2.148435 2.899258 4.771560 2.342878 11 H 4.160403 2.536162 3.637618 5.043208 2.386389 12 C 4.593338 2.678324 3.025475 5.646083 2.703364 13 H 5.428254 3.330711 3.822561 6.474623 3.007785 14 C 4.593031 3.024351 2.681695 5.643743 3.366085 15 H 5.427485 3.821176 3.334323 6.470694 4.024859 16 C 3.793930 2.902204 2.154713 4.768251 3.638475 17 H 4.160976 3.641328 2.543067 5.035859 4.427316 18 C 3.519698 2.770227 3.135636 4.373004 3.400190 19 C 3.520695 3.137292 2.773021 4.371112 3.996850 20 H 2.959147 2.782529 3.313050 3.643041 3.470061 21 H 4.558902 3.816505 4.216368 5.339151 4.317728 22 H 2.960774 3.316817 2.784805 3.639478 4.321431 23 H 4.560044 4.217485 3.820243 5.336853 5.019925 6 7 8 9 10 6 H 0.000000 7 H 3.075734 0.000000 8 O 3.323625 1.985171 0.000000 9 O 2.080839 2.011297 2.345639 0.000000 10 C 3.633417 4.431615 2.754714 3.726005 0.000000 11 H 4.422125 4.706326 2.866539 4.421573 1.089557 12 C 3.363751 5.064976 3.750831 4.162561 1.391618 13 H 4.023301 5.751406 4.467118 5.077613 2.163348 14 C 2.702429 5.071249 4.167800 3.747847 2.392276 15 H 3.007454 5.760744 5.082049 4.465678 3.378958 16 C 2.344527 4.447737 3.735358 2.754204 2.699039 17 H 2.390046 4.731769 4.430963 2.869060 3.777035 18 C 3.993263 4.483147 2.834917 3.405530 1.505318 19 C 3.399783 4.492368 3.414971 2.830551 2.532663 20 H 4.316819 4.002558 2.279396 3.251232 2.153396 21 H 5.016916 5.556567 3.828736 4.468171 2.128804 22 H 3.469758 4.017942 3.262525 2.275988 3.297319 23 H 4.318597 5.567601 4.477197 3.825868 3.270342 11 12 13 14 15 11 H 0.000000 12 C 2.162021 0.000000 13 H 2.511589 1.084932 0.000000 14 C 3.387282 1.403115 2.163437 0.000000 15 H 4.290219 2.163292 2.496546 1.085050 0.000000 16 C 3.777377 2.392332 3.379088 1.391228 2.163094 17 H 4.846275 3.387422 4.290621 2.161993 2.511860 18 C 2.192567 2.517008 3.480510 2.914170 3.994242 19 C 3.500993 2.913966 3.993802 2.516912 3.480758 20 H 2.465321 3.397919 4.303520 3.845292 4.928227 21 H 2.576306 2.998463 3.823670 3.492556 4.508975 22 H 4.156329 3.845281 4.928175 3.397506 4.303246 23 H 4.207770 3.491934 4.507780 2.998707 3.824642 16 17 18 19 20 16 C 0.000000 17 H 1.089435 0.000000 18 C 2.532743 3.500732 0.000000 19 C 1.505287 2.192365 1.537084 0.000000 20 H 3.297451 4.155731 1.110700 2.187540 0.000000 21 H 3.270431 4.207918 1.109848 2.177550 1.772786 22 H 2.153267 2.464451 2.187365 1.110689 2.310419 23 H 2.128749 2.576797 2.177656 1.109837 2.901699 21 22 23 21 H 0.000000 22 H 2.901445 0.000000 23 H 2.283678 1.772841 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 -2.432856 0.007641 0.212113 2 6 0 -0.678518 -0.706770 -0.926723 3 6 0 -0.679541 0.695547 -0.935191 4 1 0 -3.437880 0.020070 0.575690 5 1 0 -0.448432 -1.442080 -1.668324 6 1 0 -0.444080 1.420800 -1.685429 7 1 0 -3.022339 -0.021644 -0.829815 8 8 0 -1.642002 -1.172599 0.013318 9 8 0 -1.634967 1.173006 0.002847 10 6 0 1.106167 -1.349499 0.082026 11 1 0 0.937261 -2.423370 0.008512 12 6 0 1.995523 -0.708723 -0.775326 13 1 0 2.550546 -1.261322 -1.526100 14 6 0 1.997903 0.694361 -0.784247 15 1 0 2.554247 1.235165 -1.542762 16 6 0 1.112850 1.349485 0.066053 17 1 0 0.947465 2.422807 -0.020526 18 6 0 0.779770 -0.759764 1.428006 19 6 0 0.783760 0.777288 1.418894 20 1 0 -0.201939 -1.141925 1.779933 21 1 0 1.530325 -1.130618 2.156632 22 1 0 -0.196025 1.168445 1.766238 23 1 0 1.536251 1.153012 2.142997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9310616 1.0965484 1.0127459 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 383.4471203808 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000257 -0.004762 0.000038 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.537478954044E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0014 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 -0.037007882 -0.002931171 -0.076591041 2 6 0.009497571 0.001696011 0.000621213 3 6 0.011851565 -0.002204877 -0.001031578 4 1 0.009068576 -0.000303032 0.043967307 5 1 -0.000193415 0.000441836 -0.001456556 6 1 -0.000395842 -0.000465923 -0.001243192 7 1 -0.000000912 0.002241994 0.003069967 8 8 0.002280327 0.001365184 0.015742760 9 8 0.000559144 0.000166485 0.014503031 10 6 0.004736964 -0.001935974 -0.000084830 11 1 0.000230529 -0.000330108 -0.000567309 12 6 -0.002118508 -0.005476380 0.001614534 13 1 -0.000065705 -0.000213894 -0.000157815 14 6 -0.001934309 0.005498123 0.001544430 15 1 -0.000080767 0.000204786 -0.000122552 16 6 0.004779010 0.001913827 0.000105523 17 1 0.000171633 0.000315932 -0.000662689 18 6 0.000197064 -0.000864673 0.000594541 19 6 0.000155752 0.000881587 0.000521351 20 1 -0.000729279 0.000467574 -0.000239856 21 1 -0.000143057 -0.000265635 0.000036987 22 1 -0.000719436 -0.000462749 -0.000205885 23 1 -0.000139020 0.000261078 0.000041660 ------------------------------------------------------------------- Cartesian Forces: Max 0.076591041 RMS 0.012107781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030960061 RMS 0.004512875 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13599 -0.01726 0.00109 0.00222 0.00312 Eigenvalues --- 0.01081 0.01202 0.01381 0.01700 0.01730 Eigenvalues --- 0.02176 0.02337 0.02363 0.02576 0.02956 Eigenvalues --- 0.03083 0.03116 0.03270 0.03296 0.03774 Eigenvalues --- 0.03946 0.04487 0.04674 0.04728 0.05957 Eigenvalues --- 0.06227 0.06620 0.06631 0.07164 0.07367 Eigenvalues --- 0.07751 0.09539 0.09665 0.10288 0.10433 Eigenvalues --- 0.10657 0.11880 0.12890 0.14788 0.15163 Eigenvalues --- 0.17596 0.23854 0.24453 0.24479 0.25109 Eigenvalues --- 0.25172 0.26346 0.26433 0.26750 0.26838 Eigenvalues --- 0.26982 0.27610 0.30213 0.31194 0.32767 Eigenvalues --- 0.34293 0.35183 0.37500 0.41948 0.42901 Eigenvalues --- 0.48601 0.56239 0.62214 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R13 R16 1 0.56528 0.55798 -0.15264 -0.14970 0.14965 R18 D10 D8 D29 D17 1 -0.14885 -0.14630 0.14477 0.14128 -0.14100 RFO step: Lambda0=1.577258770D-04 Lambda=-6.02301210D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.02568623 RMS(Int)= 0.01440783 Iteration 2 RMS(Cart)= 0.01412439 RMS(Int)= 0.00393359 Iteration 3 RMS(Cart)= 0.00057968 RMS(Int)= 0.00386967 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00386966 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00386966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01981 0.00354 0.00000 -0.03366 -0.03366 1.98615 R2 2.26291 -0.00281 0.00000 -0.07322 -0.07322 2.18970 R3 2.71091 0.00501 0.00000 0.01323 0.01753 2.72844 R4 2.69807 0.00596 0.00000 0.01270 0.01702 2.71509 R5 2.65004 -0.00005 0.00000 -0.03213 -0.03692 2.61313 R6 2.02085 0.00064 0.00000 -0.00166 -0.00166 2.01919 R7 2.69177 0.00859 0.00000 0.01750 0.01581 2.70758 R8 4.05995 0.00296 0.00000 0.07979 0.07995 4.13991 R9 2.02147 0.00042 0.00000 -0.00250 -0.00250 2.01897 R10 2.68629 0.01006 0.00000 0.02280 0.02101 2.70729 R11 4.07182 0.00296 0.00000 0.08257 0.08275 4.15457 R12 2.05896 0.00034 0.00000 0.00084 0.00084 2.05980 R13 2.62978 -0.00210 0.00000 -0.02466 -0.02457 2.60520 R14 2.84464 0.00049 0.00000 -0.00121 -0.00151 2.84313 R15 2.05022 0.00018 0.00000 -0.00005 -0.00005 2.05018 R16 2.65150 0.00601 0.00000 0.02915 0.02932 2.68082 R17 2.05045 0.00014 0.00000 -0.00015 -0.00015 2.05029 R18 2.62904 -0.00209 0.00000 -0.02475 -0.02467 2.60436 R19 2.05873 0.00034 0.00000 0.00081 0.00081 2.05955 R20 2.84458 0.00052 0.00000 -0.00107 -0.00135 2.84323 R21 2.90467 0.00064 0.00000 0.00013 -0.00062 2.90405 R22 2.09892 0.00043 0.00000 0.00076 0.00076 2.09968 R23 2.09731 0.00002 0.00000 -0.00025 -0.00025 2.09706 R24 2.09890 0.00043 0.00000 0.00082 0.00082 2.09972 R25 2.09729 0.00003 0.00000 -0.00027 -0.00027 2.09702 A1 1.40340 0.01577 0.00000 0.23243 0.23092 1.63431 A2 2.18350 0.00248 0.00000 -0.00001 -0.03002 2.15348 A3 2.17225 0.00332 0.00000 0.00390 -0.02649 2.14576 A4 1.70186 0.01149 0.00000 0.06131 0.06113 1.76299 A5 1.73912 0.00727 0.00000 0.05292 0.05271 1.79183 A6 1.92104 -0.00995 0.00000 -0.04762 -0.06022 1.86083 A7 2.32342 0.00073 0.00000 0.00779 0.00829 2.33171 A8 1.90765 -0.00226 0.00000 -0.00566 -0.00736 1.90028 A9 1.87821 0.00016 0.00000 -0.00017 0.00032 1.87853 A10 1.95878 0.00188 0.00000 0.00324 0.00422 1.96300 A11 1.51194 -0.00054 0.00000 -0.00475 -0.00524 1.50670 A12 1.72560 -0.00003 0.00000 -0.00685 -0.00622 1.71937 A13 2.32136 0.00098 0.00000 0.00873 0.00927 2.33063 A14 1.90962 -0.00269 0.00000 -0.00766 -0.00942 1.90020 A15 1.87557 0.00020 0.00000 -0.00106 -0.00063 1.87493 A16 1.96387 0.00206 0.00000 0.00523 0.00621 1.97008 A17 1.50779 -0.00056 0.00000 -0.00568 -0.00614 1.50165 A18 1.72190 -0.00004 0.00000 -0.00690 -0.00629 1.71561 A19 1.76735 0.00537 0.00000 0.00865 0.01607 1.78342 A20 1.77029 0.00478 0.00000 0.00737 0.01483 1.78512 A21 1.70560 0.00006 0.00000 -0.00041 -0.00012 1.70548 A22 1.67484 -0.00025 0.00000 -0.00091 -0.00137 1.67348 A23 1.69361 -0.00015 0.00000 -0.00595 -0.00582 1.68779 A24 2.10753 0.00033 0.00000 0.00309 0.00322 2.11075 A25 1.99637 -0.00010 0.00000 -0.00090 -0.00129 1.99509 A26 2.10488 -0.00009 0.00000 0.00073 0.00099 2.10586 A27 2.11617 -0.00011 0.00000 0.00429 0.00443 2.12061 A28 2.05493 -0.00014 0.00000 0.00148 0.00119 2.05612 A29 2.09909 0.00025 0.00000 -0.00571 -0.00557 2.09352 A30 2.09869 0.00031 0.00000 -0.00550 -0.00536 2.09333 A31 2.05547 -0.00025 0.00000 0.00106 0.00076 2.05623 A32 2.11617 -0.00006 0.00000 0.00454 0.00469 2.12086 A33 1.67325 -0.00027 0.00000 -0.00119 -0.00165 1.67161 A34 1.70701 0.00004 0.00000 -0.00026 0.00002 1.70703 A35 1.69148 -0.00015 0.00000 -0.00640 -0.00626 1.68522 A36 2.10823 0.00033 0.00000 0.00344 0.00358 2.11181 A37 2.10525 -0.00007 0.00000 0.00081 0.00107 2.10632 A38 1.99625 -0.00011 0.00000 -0.00112 -0.00152 1.99474 A39 1.96698 0.00038 0.00000 0.00226 0.00222 1.96919 A40 1.91789 -0.00005 0.00000 0.00061 0.00063 1.91852 A41 1.88544 -0.00011 0.00000 -0.00249 -0.00249 1.88295 A42 1.92649 -0.00051 0.00000 -0.00143 -0.00162 1.92487 A43 1.91376 0.00011 0.00000 -0.00099 -0.00077 1.91298 A44 1.84912 0.00018 0.00000 0.00200 0.00199 1.85111 A45 1.96710 0.00043 0.00000 0.00261 0.00258 1.96969 A46 1.91776 -0.00003 0.00000 0.00048 0.00050 1.91826 A47 1.88541 -0.00014 0.00000 -0.00256 -0.00255 1.88286 A48 1.92626 -0.00055 0.00000 -0.00167 -0.00186 1.92440 A49 1.91391 0.00011 0.00000 -0.00093 -0.00072 1.91319 A50 1.84923 0.00018 0.00000 0.00200 0.00199 1.85122 D1 2.75920 0.03096 0.00000 0.33057 0.32317 3.08237 D2 1.30142 0.00358 0.00000 0.00374 0.00300 1.30442 D3 -0.49946 -0.00679 0.00000 -0.06818 -0.06235 -0.56182 D4 -2.75404 -0.03079 0.00000 -0.32708 -0.32065 -3.07469 D5 -1.27172 -0.00632 0.00000 -0.00794 -0.00716 -1.27888 D6 0.50371 0.00673 0.00000 0.06884 0.06302 0.56673 D7 -0.00794 0.00005 0.00000 -0.00157 -0.00160 -0.00954 D8 2.64722 0.00126 0.00000 0.01499 0.01476 2.66198 D9 -1.78328 0.00015 0.00000 0.00332 0.00329 -1.77999 D10 -2.64864 -0.00113 0.00000 -0.01498 -0.01475 -2.66339 D11 0.00652 0.00008 0.00000 0.00158 0.00160 0.00813 D12 1.85921 -0.00103 0.00000 -0.01009 -0.00986 1.84935 D13 1.77727 -0.00019 0.00000 -0.00460 -0.00461 1.77265 D14 -1.85076 0.00102 0.00000 0.01196 0.01174 -1.83902 D15 0.00193 -0.00009 0.00000 0.00029 0.00028 0.00220 D16 0.29059 0.00564 0.00000 0.04641 0.04660 0.33718 D17 -2.46267 0.00479 0.00000 0.03394 0.03434 -2.42833 D18 2.25025 0.00510 0.00000 0.04142 0.04198 2.29223 D19 3.12903 -0.00046 0.00000 -0.00231 -0.00276 3.12627 D20 -1.02124 -0.00016 0.00000 0.00058 0.00022 -1.02102 D21 1.10650 -0.00034 0.00000 -0.00005 -0.00020 1.10630 D22 -0.80836 0.00015 0.00000 0.00418 0.00419 -0.80418 D23 1.32455 0.00045 0.00000 0.00707 0.00717 1.33172 D24 -2.83090 0.00027 0.00000 0.00644 0.00675 -2.82415 D25 1.14615 0.00197 0.00000 0.00677 0.00775 1.15390 D26 -3.00412 0.00227 0.00000 0.00967 0.01073 -2.99339 D27 -0.87638 0.00210 0.00000 0.00903 0.01031 -0.86607 D28 -0.30219 -0.00570 0.00000 -0.04926 -0.04960 -0.35179 D29 2.46029 -0.00477 0.00000 -0.03440 -0.03491 2.42539 D30 -2.25791 -0.00508 0.00000 -0.04268 -0.04334 -2.30126 D31 1.01787 0.00037 0.00000 -0.00089 -0.00050 1.01737 D32 -3.13174 0.00066 0.00000 0.00233 0.00282 -3.12893 D33 -1.10950 0.00053 0.00000 -0.00022 -0.00005 -1.10954 D34 -1.32354 -0.00051 0.00000 -0.00787 -0.00798 -1.33152 D35 0.81004 -0.00022 0.00000 -0.00464 -0.00466 0.80537 D36 2.83228 -0.00035 0.00000 -0.00720 -0.00753 2.82475 D37 3.00056 -0.00252 0.00000 -0.01240 -0.01350 2.98706 D38 -1.14905 -0.00223 0.00000 -0.00918 -0.01019 -1.15924 D39 0.87320 -0.00236 0.00000 -0.01174 -0.01305 0.86014 D40 -1.80647 -0.00003 0.00000 0.00112 0.00105 -1.80542 D41 1.16305 0.00002 0.00000 0.00096 0.00080 1.16385 D42 -0.01450 -0.00004 0.00000 0.00080 0.00081 -0.01369 D43 2.95502 0.00001 0.00000 0.00064 0.00056 2.95557 D44 2.69960 0.00033 0.00000 0.00858 0.00858 2.70818 D45 -0.61407 0.00037 0.00000 0.00841 0.00833 -0.60574 D46 -1.18202 0.00025 0.00000 -0.00334 -0.00277 -1.18480 D47 0.97440 -0.00018 0.00000 -0.00313 -0.00282 0.97159 D48 2.98414 -0.00006 0.00000 -0.00182 -0.00149 2.98264 D49 -2.95891 0.00027 0.00000 0.00023 0.00048 -2.95843 D50 -0.80248 -0.00015 0.00000 0.00044 0.00043 -0.80205 D51 1.20725 -0.00003 0.00000 0.00176 0.00176 1.20901 D52 0.58460 -0.00017 0.00000 -0.00798 -0.00781 0.57679 D53 2.74103 -0.00060 0.00000 -0.00778 -0.00786 2.73317 D54 -1.53242 -0.00047 0.00000 -0.00646 -0.00654 -1.53895 D55 -2.97032 -0.00001 0.00000 -0.00067 -0.00059 -2.97091 D56 0.00188 -0.00002 0.00000 0.00041 0.00041 0.00229 D57 0.00096 0.00000 0.00000 0.00018 0.00018 0.00114 D58 2.97316 0.00000 0.00000 0.00127 0.00118 2.97434 D59 -1.16235 -0.00001 0.00000 -0.00093 -0.00078 -1.16313 D60 -2.95515 0.00004 0.00000 -0.00068 -0.00061 -2.95576 D61 0.61133 -0.00036 0.00000 -0.00906 -0.00898 0.60235 D62 1.80806 0.00002 0.00000 -0.00086 -0.00080 1.80726 D63 0.01526 0.00006 0.00000 -0.00062 -0.00063 0.01463 D64 -2.70145 -0.00033 0.00000 -0.00900 -0.00900 -2.71044 D65 1.17939 -0.00026 0.00000 0.00277 0.00221 1.18160 D66 -0.97674 0.00016 0.00000 0.00272 0.00241 -0.97433 D67 -2.98652 0.00005 0.00000 0.00150 0.00119 -2.98533 D68 -0.58410 0.00017 0.00000 0.00800 0.00783 -0.57627 D69 -2.74023 0.00059 0.00000 0.00795 0.00803 -2.73220 D70 1.53318 0.00048 0.00000 0.00673 0.00681 1.53999 D71 2.95678 -0.00031 0.00000 -0.00090 -0.00114 2.95564 D72 0.80065 0.00012 0.00000 -0.00095 -0.00094 0.79971 D73 -1.20912 0.00000 0.00000 -0.00217 -0.00216 -1.21129 D74 0.00022 -0.00002 0.00000 0.00005 0.00006 0.00028 D75 2.15163 -0.00016 0.00000 0.00132 0.00118 2.15281 D76 -2.10077 -0.00020 0.00000 0.00222 0.00209 -2.09867 D77 -2.15143 0.00015 0.00000 -0.00130 -0.00116 -2.15259 D78 -0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00006 D79 2.03077 -0.00003 0.00000 0.00087 0.00088 2.03165 D80 2.10106 0.00017 0.00000 -0.00231 -0.00218 2.09888 D81 -2.03073 0.00003 0.00000 -0.00104 -0.00105 -2.03178 D82 0.00007 -0.00001 0.00000 -0.00014 -0.00014 -0.00007 Item Value Threshold Converged? Maximum Force 0.030960 0.000450 NO RMS Force 0.004513 0.000300 NO Maximum Displacement 0.333560 0.001800 NO RMS Displacement 0.037139 0.001200 NO Predicted change in Energy=-3.170173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535876 1.098948 -0.409536 2 6 0 0.346469 0.407224 -1.403975 3 6 0 0.342026 1.790024 -1.403615 4 1 0 -2.437021 1.102809 0.131371 5 1 0 0.632466 -0.328498 -2.124139 6 1 0 0.630411 2.527048 -2.121314 7 1 0 -2.067954 1.083201 -1.438768 8 8 0 -0.682122 -0.059903 -0.522682 9 8 0 -0.682266 2.249932 -0.513808 10 6 0 2.087311 -0.251061 -0.248338 11 1 0 1.925330 -1.325161 -0.338710 12 6 0 3.025445 0.392222 -1.027228 13 1 0 3.636995 -0.149267 -1.741243 14 6 0 3.025376 1.810852 -1.027012 15 1 0 3.636159 2.352475 -1.741677 16 6 0 2.089317 2.453728 -0.246078 17 1 0 1.926440 3.527690 -0.334871 18 6 0 1.654113 0.331948 1.069242 19 6 0 1.655503 1.868704 1.070465 20 1 0 0.647681 -0.052602 1.340837 21 1 0 2.346905 -0.041664 1.851495 22 1 0 0.649559 2.254161 1.342666 23 1 0 2.348846 2.240029 1.853289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238440 0.000000 3 C 2.234345 1.382807 0.000000 4 H 1.051027 3.254066 3.248316 0.000000 5 H 3.111136 1.068511 2.256467 4.069117 0.000000 6 H 3.108449 2.255848 1.068392 4.063520 2.855547 7 H 1.158738 2.507507 2.511740 1.613051 3.123282 8 O 1.443827 1.432789 2.290666 2.204395 2.089246 9 O 1.436763 2.290472 1.432636 2.193471 3.312096 10 C 3.869883 2.190745 2.923475 4.737797 2.375120 11 H 4.226260 2.574636 3.653115 5.014591 2.419213 12 C 4.656893 2.705379 3.048975 5.629016 2.729285 13 H 5.485443 3.354250 3.838185 6.478276 3.034127 14 C 4.657586 3.047755 2.709728 5.628584 3.392126 15 H 5.485971 3.836678 3.358861 6.477152 4.044263 16 C 3.873523 2.926845 2.198505 4.738691 3.659277 17 H 4.229893 3.657403 2.583034 5.013704 4.443650 18 C 3.598764 2.798643 3.156355 4.267459 3.417255 19 C 3.601087 3.157902 2.802229 4.268167 4.009962 20 H 3.026185 2.799314 3.319746 3.509013 3.475976 21 H 4.635650 3.847249 4.239146 5.211007 4.339036 22 H 3.029993 3.323714 2.802153 3.509961 4.323095 23 H 4.638265 4.240100 3.851915 5.211794 5.036190 6 7 8 9 10 6 H 0.000000 7 H 3.135560 0.000000 8 O 3.312202 2.016540 0.000000 9 O 2.093798 2.033947 2.309852 0.000000 10 C 3.653557 4.523671 2.789545 3.741122 0.000000 11 H 4.437793 4.791310 2.904053 4.428488 1.089999 12 C 3.389792 5.156503 3.768956 4.178732 1.378614 13 H 4.043100 5.844391 4.488613 5.091048 2.154217 14 C 2.728788 5.161494 4.183254 3.768657 2.395367 15 H 3.034653 5.851471 5.094415 4.490765 3.377483 16 C 2.377035 4.536933 3.751763 2.791933 2.704791 17 H 2.423294 4.811372 4.439672 2.910332 3.783163 18 C 4.005755 4.550635 2.854078 3.412239 1.504519 19 C 3.416385 4.558223 3.423760 2.849635 2.533595 20 H 4.317567 4.048571 2.289352 3.241933 2.153462 21 H 5.032677 5.619798 3.848642 4.474589 2.126155 22 H 3.474766 4.061084 3.256960 2.284792 3.297660 23 H 4.339685 5.628855 4.485720 3.845892 3.269673 11 12 13 14 15 11 H 0.000000 12 C 2.152607 0.000000 13 H 2.505918 1.084907 0.000000 14 C 3.393883 1.418630 2.173999 0.000000 15 H 4.291883 2.173937 2.501743 1.084968 0.000000 16 C 3.783580 2.395065 3.377338 1.378171 2.154017 17 H 4.852853 3.393866 4.292307 2.152731 2.506665 18 C 2.191324 2.505867 3.473070 2.908918 3.989022 19 C 3.501337 2.908102 3.988011 2.505856 3.473496 20 H 2.464279 3.385168 4.294713 3.838308 4.921106 21 H 2.573342 2.989267 3.818858 3.489691 4.506103 22 H 4.155257 3.837714 4.920543 3.384731 4.294486 23 H 4.206519 3.488489 4.504301 2.989652 3.820156 16 17 18 19 20 16 C 0.000000 17 H 1.089865 0.000000 18 C 2.534052 3.501208 0.000000 19 C 1.504571 2.191029 1.536757 0.000000 20 H 3.298227 4.154721 1.111102 2.186372 0.000000 21 H 3.270038 4.206813 1.109715 2.176592 1.774332 22 H 2.153332 2.463013 2.186045 1.111122 2.306764 23 H 2.126114 2.573818 2.176730 1.109693 2.900469 21 22 23 21 H 0.000000 22 H 2.900121 0.000000 23 H 2.281695 1.774404 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 -2.493155 0.007738 0.191330 2 6 0 -0.695368 -0.698104 -0.940203 3 6 0 -0.696293 0.684658 -0.951196 4 1 0 -3.349612 0.018904 0.800439 5 1 0 -0.467950 -1.440634 -1.674128 6 1 0 -0.462599 1.414829 -1.695306 7 1 0 -3.103507 -0.014804 -0.793370 8 8 0 -1.653666 -1.154701 0.022122 9 8 0 -1.647314 1.155118 0.011443 10 6 0 1.128213 -1.352350 0.082478 11 1 0 0.957010 -2.426641 0.014028 12 6 0 2.004714 -0.718475 -0.772231 13 1 0 2.557669 -1.267760 -1.526916 14 6 0 2.008229 0.700101 -0.784009 15 1 0 2.563092 1.233884 -1.548443 16 6 0 1.137190 1.352346 0.061699 17 1 0 0.970616 2.426049 -0.023276 18 6 0 0.799997 -0.757140 1.424706 19 6 0 0.805341 0.779562 1.412820 20 1 0 -0.183297 -1.136254 1.776775 21 1 0 1.550442 -1.126485 2.154010 22 1 0 -0.175483 1.170427 1.758942 23 1 0 1.558253 1.155128 2.136349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9368168 1.0755432 0.9980097 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 382.4503849009 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000733 -0.002720 0.000156 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.269034241584E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0007 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 -0.018983251 -0.002583424 -0.063215160 2 6 -0.005765031 0.000394689 -0.001263919 3 6 -0.004183254 -0.000713709 -0.001650127 4 1 0.008301279 -0.000288053 0.037410768 5 1 0.002014116 -0.001068394 0.001039940 6 1 0.001634427 0.001165569 0.001297655 7 1 -0.000178864 0.001513133 0.003313663 8 8 0.001143047 -0.001326192 0.007952501 9 8 0.001051053 0.002918633 0.006421399 10 6 0.013804585 -0.006616230 0.006510880 11 1 -0.000778143 -0.000111082 -0.000978997 12 6 -0.002051001 -0.002919699 0.000028918 13 1 -0.000404199 0.000468703 -0.000866475 14 6 -0.001877951 0.002887966 0.000004860 15 1 -0.000414412 -0.000473804 -0.000837010 16 6 0.013651946 0.006579131 0.006721260 17 1 -0.000811521 0.000102442 -0.001087479 18 6 -0.002492915 -0.000593784 -0.000162311 19 6 -0.002559989 0.000659013 -0.000226009 20 1 -0.000467396 0.000501200 -0.000238979 21 1 -0.000090702 -0.000491095 0.000014370 22 1 -0.000458693 -0.000486470 -0.000210079 23 1 -0.000083129 0.000481457 0.000020332 ------------------------------------------------------------------- Cartesian Forces: Max 0.063215160 RMS 0.009800104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024350008 RMS 0.003699080 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13468 0.00109 0.00219 0.00312 0.00896 Eigenvalues --- 0.01081 0.01202 0.01376 0.01705 0.01997 Eigenvalues --- 0.02071 0.02344 0.02426 0.02575 0.02749 Eigenvalues --- 0.02956 0.03084 0.03125 0.03270 0.03303 Eigenvalues --- 0.03905 0.03945 0.04684 0.04693 0.05950 Eigenvalues --- 0.06231 0.06619 0.06632 0.07164 0.07368 Eigenvalues --- 0.07755 0.09539 0.09622 0.10288 0.10433 Eigenvalues --- 0.10652 0.11689 0.12869 0.14661 0.15124 Eigenvalues --- 0.17414 0.23884 0.24477 0.24506 0.25109 Eigenvalues --- 0.25171 0.26309 0.26441 0.26804 0.26975 Eigenvalues --- 0.27029 0.27609 0.30132 0.31011 0.32762 Eigenvalues --- 0.34291 0.35413 0.37617 0.41450 0.42868 Eigenvalues --- 0.48598 0.56321 0.62195 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 -0.57526 -0.56909 0.15796 -0.15338 0.15334 R18 D10 D8 D17 D29 1 0.15259 0.14850 -0.14664 0.13268 -0.13259 RFO step: Lambda0=9.817504753D-04 Lambda=-3.65186380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.02548185 RMS(Int)= 0.01865221 Iteration 2 RMS(Cart)= 0.02023229 RMS(Int)= 0.00458016 Iteration 3 RMS(Cart)= 0.00110880 RMS(Int)= 0.00438977 Iteration 4 RMS(Cart)= 0.00000831 RMS(Int)= 0.00438976 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00438976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98615 0.01213 0.00000 0.02609 0.02609 2.01225 R2 2.18970 -0.00288 0.00000 -0.06075 -0.06075 2.12895 R3 2.72844 0.00230 0.00000 -0.00604 -0.00162 2.72682 R4 2.71509 0.00370 0.00000 0.00873 0.01313 2.72821 R5 2.61313 0.00456 0.00000 0.01398 0.00872 2.62184 R6 2.01919 0.00057 0.00000 0.00168 0.00168 2.02087 R7 2.70758 0.00099 0.00000 -0.00137 -0.00299 2.70459 R8 4.13991 0.00910 0.00000 -0.00500 -0.00492 4.13499 R9 2.01897 0.00037 0.00000 0.00047 0.00047 2.01944 R10 2.70729 0.00107 0.00000 0.00835 0.00648 2.71377 R11 4.15457 0.00898 0.00000 -0.00506 -0.00496 4.14961 R12 2.05980 0.00031 0.00000 0.00023 0.00023 2.06003 R13 2.60520 -0.00007 0.00000 0.00827 0.00832 2.61353 R14 2.84313 0.00119 0.00000 0.00227 0.00211 2.84524 R15 2.05018 0.00011 0.00000 0.00024 0.00024 2.05041 R16 2.68082 0.00483 0.00000 -0.00228 -0.00218 2.67864 R17 2.05029 0.00008 0.00000 -0.00001 -0.00001 2.05028 R18 2.60436 0.00002 0.00000 0.00852 0.00856 2.61293 R19 2.05955 0.00031 0.00000 0.00028 0.00028 2.05983 R20 2.84323 0.00116 0.00000 0.00217 0.00202 2.84524 R21 2.90405 0.00227 0.00000 0.00267 0.00227 2.90632 R22 2.09968 0.00019 0.00000 0.00023 0.00023 2.09991 R23 2.09706 0.00012 0.00000 -0.00038 -0.00038 2.09668 R24 2.09972 0.00020 0.00000 0.00017 0.00017 2.09988 R25 2.09702 0.00012 0.00000 -0.00033 -0.00033 2.09668 A1 1.63431 0.01305 0.00000 0.23429 0.23900 1.87331 A2 2.15348 -0.00643 0.00000 -0.09570 -0.12572 2.02776 A3 2.14576 -0.00573 0.00000 -0.08627 -0.11737 2.02839 A4 1.76299 0.00865 0.00000 0.08315 0.08248 1.84547 A5 1.79183 0.00604 0.00000 0.05414 0.05340 1.84523 A6 1.86083 -0.00265 0.00000 -0.02101 -0.03291 1.82792 A7 2.33171 0.00105 0.00000 -0.00304 -0.00297 2.32873 A8 1.90028 -0.00080 0.00000 -0.00803 -0.00926 1.89102 A9 1.87853 -0.00050 0.00000 -0.00014 0.00043 1.87896 A10 1.96300 0.00065 0.00000 0.00750 0.00819 1.97120 A11 1.50670 -0.00095 0.00000 0.00687 0.00662 1.51331 A12 1.71937 -0.00039 0.00000 0.00237 0.00320 1.72257 A13 2.33063 0.00126 0.00000 -0.00026 -0.00013 2.33050 A14 1.90020 -0.00104 0.00000 -0.01081 -0.01210 1.88810 A15 1.87493 -0.00038 0.00000 0.00063 0.00117 1.87611 A16 1.97008 0.00065 0.00000 0.00773 0.00851 1.97859 A17 1.50165 -0.00097 0.00000 0.00626 0.00600 1.50764 A18 1.71561 -0.00047 0.00000 0.00196 0.00266 1.71827 A19 1.78342 0.00054 0.00000 0.00690 0.01577 1.79919 A20 1.78512 0.00029 0.00000 0.00076 0.00974 1.79486 A21 1.70548 -0.00053 0.00000 0.00262 0.00300 1.70848 A22 1.67348 -0.00024 0.00000 -0.00133 -0.00170 1.67178 A23 1.68779 -0.00091 0.00000 -0.00097 -0.00105 1.68674 A24 2.11075 0.00056 0.00000 0.00001 0.00006 2.11081 A25 1.99509 0.00024 0.00000 0.00206 0.00183 1.99692 A26 2.10586 -0.00013 0.00000 -0.00217 -0.00196 2.10390 A27 2.12061 0.00025 0.00000 -0.00062 -0.00052 2.12009 A28 2.05612 0.00040 0.00000 0.00184 0.00165 2.05777 A29 2.09352 -0.00062 0.00000 -0.00085 -0.00078 2.09273 A30 2.09333 -0.00059 0.00000 -0.00053 -0.00045 2.09288 A31 2.05623 0.00035 0.00000 0.00133 0.00112 2.05735 A32 2.12086 0.00027 0.00000 -0.00047 -0.00037 2.12049 A33 1.67161 -0.00028 0.00000 -0.00160 -0.00198 1.66963 A34 1.70703 -0.00055 0.00000 0.00223 0.00260 1.70963 A35 1.68522 -0.00088 0.00000 -0.00103 -0.00110 1.68412 A36 2.11181 0.00055 0.00000 -0.00014 -0.00008 2.11173 A37 2.10632 -0.00012 0.00000 -0.00194 -0.00173 2.10458 A38 1.99474 0.00024 0.00000 0.00227 0.00204 1.99677 A39 1.96919 0.00064 0.00000 0.00162 0.00157 1.97076 A40 1.91852 -0.00011 0.00000 -0.00133 -0.00131 1.91721 A41 1.88295 -0.00033 0.00000 0.00072 0.00073 1.88368 A42 1.92487 -0.00008 0.00000 -0.00259 -0.00277 1.92210 A43 1.91298 -0.00034 0.00000 0.00017 0.00038 1.91336 A44 1.85111 0.00018 0.00000 0.00149 0.00148 1.85259 A45 1.96969 0.00063 0.00000 0.00161 0.00157 1.97125 A46 1.91826 -0.00009 0.00000 -0.00106 -0.00104 1.91722 A47 1.88286 -0.00033 0.00000 0.00066 0.00067 1.88353 A48 1.92440 -0.00007 0.00000 -0.00267 -0.00285 1.92156 A49 1.91319 -0.00034 0.00000 0.00014 0.00034 1.91354 A50 1.85122 0.00017 0.00000 0.00139 0.00138 1.85260 D1 3.08237 0.02429 0.00000 0.35744 0.33954 -2.86128 D2 1.30442 0.00404 0.00000 0.03882 0.04209 1.34650 D3 -0.56182 -0.00495 0.00000 -0.04456 -0.03635 -0.59816 D4 -3.07469 -0.02435 0.00000 -0.35956 -0.34348 2.86502 D5 -1.27888 -0.00588 0.00000 -0.06052 -0.06369 -1.34256 D6 0.56673 0.00498 0.00000 0.04373 0.03554 0.60228 D7 -0.00954 0.00010 0.00000 0.00090 0.00088 -0.00866 D8 2.66198 0.00243 0.00000 -0.00680 -0.00757 2.65440 D9 -1.77999 0.00129 0.00000 -0.00883 -0.00911 -1.78910 D10 -2.66339 -0.00228 0.00000 0.00849 0.00941 -2.65398 D11 0.00813 0.00005 0.00000 0.00080 0.00096 0.00908 D12 1.84935 -0.00109 0.00000 -0.00124 -0.00058 1.84877 D13 1.77265 -0.00127 0.00000 0.00929 0.00953 1.78218 D14 -1.83902 0.00106 0.00000 0.00160 0.00108 -1.83794 D15 0.00220 -0.00009 0.00000 -0.00043 -0.00046 0.00174 D16 0.33718 0.00339 0.00000 0.02936 0.02758 0.36476 D17 -2.42833 0.00132 0.00000 0.03738 0.03645 -2.39188 D18 2.29223 0.00243 0.00000 0.02781 0.02664 2.31888 D19 3.12627 -0.00018 0.00000 0.00138 0.00116 3.12743 D20 -1.02102 0.00023 0.00000 0.00164 0.00146 -1.01956 D21 1.10630 -0.00013 0.00000 -0.00104 -0.00109 1.10520 D22 -0.80418 0.00047 0.00000 0.00073 0.00063 -0.80354 D23 1.33172 0.00088 0.00000 0.00099 0.00093 1.33265 D24 -2.82415 0.00052 0.00000 -0.00170 -0.00162 -2.82577 D25 1.15390 0.00100 0.00000 0.00922 0.00983 1.16373 D26 -2.99339 0.00141 0.00000 0.00948 0.01013 -2.98326 D27 -0.86607 0.00105 0.00000 0.00679 0.00757 -0.85849 D28 -0.35179 -0.00329 0.00000 -0.02847 -0.02680 -0.37859 D29 2.42539 -0.00119 0.00000 -0.03558 -0.03460 2.39078 D30 -2.30126 -0.00236 0.00000 -0.02683 -0.02568 -2.32694 D31 1.01737 -0.00009 0.00000 -0.00072 -0.00048 1.01689 D32 -3.12893 0.00031 0.00000 -0.00076 -0.00048 -3.12940 D33 -1.10954 0.00026 0.00000 0.00179 0.00189 -1.10765 D34 -1.33152 -0.00099 0.00000 -0.00290 -0.00286 -1.33438 D35 0.80537 -0.00059 0.00000 -0.00295 -0.00286 0.80252 D36 2.82475 -0.00064 0.00000 -0.00040 -0.00049 2.82427 D37 2.98706 -0.00152 0.00000 -0.01150 -0.01223 2.97483 D38 -1.15924 -0.00113 0.00000 -0.01154 -0.01222 -1.17146 D39 0.86014 -0.00117 0.00000 -0.00899 -0.00986 0.85029 D40 -1.80542 0.00040 0.00000 -0.00218 -0.00239 -1.80781 D41 1.16385 0.00056 0.00000 0.00020 -0.00017 1.16368 D42 -0.01369 -0.00025 0.00000 0.00010 0.00011 -0.01359 D43 2.95557 -0.00009 0.00000 0.00247 0.00233 2.95790 D44 2.70818 0.00166 0.00000 0.00029 0.00035 2.70853 D45 -0.60574 0.00182 0.00000 0.00267 0.00257 -0.60317 D46 -1.18480 -0.00076 0.00000 0.00019 0.00077 -1.18403 D47 0.97159 -0.00048 0.00000 -0.00301 -0.00268 0.96890 D48 2.98264 -0.00051 0.00000 -0.00154 -0.00121 2.98144 D49 -2.95843 0.00023 0.00000 -0.00270 -0.00246 -2.96089 D50 -0.80205 0.00051 0.00000 -0.00590 -0.00591 -0.80796 D51 1.20901 0.00048 0.00000 -0.00444 -0.00444 1.20457 D52 0.57679 -0.00165 0.00000 -0.00250 -0.00236 0.57443 D53 2.73317 -0.00137 0.00000 -0.00570 -0.00581 2.72737 D54 -1.53895 -0.00140 0.00000 -0.00423 -0.00433 -1.54329 D55 -2.97091 -0.00023 0.00000 -0.00218 -0.00204 -2.97294 D56 0.00229 -0.00002 0.00000 -0.00005 -0.00005 0.00224 D57 0.00114 0.00001 0.00000 0.00018 0.00017 0.00131 D58 2.97434 0.00022 0.00000 0.00231 0.00216 2.97650 D59 -1.16313 -0.00055 0.00000 0.00004 0.00039 -1.16274 D60 -2.95576 0.00015 0.00000 -0.00157 -0.00143 -2.95719 D61 0.60235 -0.00179 0.00000 -0.00261 -0.00252 0.59983 D62 1.80726 -0.00042 0.00000 0.00220 0.00240 1.80967 D63 0.01463 0.00028 0.00000 0.00060 0.00058 0.01522 D64 -2.71044 -0.00166 0.00000 -0.00045 -0.00051 -2.71095 D65 1.18160 0.00075 0.00000 -0.00031 -0.00089 1.18071 D66 -0.97433 0.00046 0.00000 0.00279 0.00246 -0.97187 D67 -2.98533 0.00049 0.00000 0.00134 0.00100 -2.98433 D68 -0.57627 0.00166 0.00000 0.00268 0.00253 -0.57374 D69 -2.73220 0.00137 0.00000 0.00578 0.00589 -2.72632 D70 1.53999 0.00140 0.00000 0.00432 0.00442 1.54441 D71 2.95564 -0.00023 0.00000 0.00216 0.00192 2.95756 D72 0.79971 -0.00053 0.00000 0.00526 0.00527 0.80498 D73 -1.21129 -0.00050 0.00000 0.00381 0.00381 -1.20748 D74 0.00028 -0.00001 0.00000 -0.00021 -0.00021 0.00007 D75 2.15281 0.00027 0.00000 -0.00243 -0.00256 2.15024 D76 -2.09867 0.00023 0.00000 -0.00221 -0.00234 -2.10101 D77 -2.15259 -0.00028 0.00000 0.00229 0.00243 -2.15016 D78 -0.00006 0.00001 0.00000 0.00008 0.00008 0.00002 D79 2.03165 -0.00003 0.00000 0.00029 0.00030 2.03195 D80 2.09888 -0.00025 0.00000 0.00189 0.00201 2.10089 D81 -2.03178 0.00004 0.00000 -0.00033 -0.00034 -2.03212 D82 -0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00019 Item Value Threshold Converged? Maximum Force 0.024350 0.000450 NO RMS Force 0.003699 0.000300 NO Maximum Displacement 0.363442 0.001800 NO RMS Displacement 0.044360 0.001200 NO Predicted change in Energy=-2.275168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562303 1.093696 -0.472749 2 6 0 0.358314 0.404970 -1.422791 3 6 0 0.355014 1.792385 -1.423336 4 1 0 -2.269069 1.088240 0.323696 5 1 0 0.646968 -0.329761 -2.144222 6 1 0 0.645710 2.528777 -2.141123 7 1 0 -2.143922 1.098478 -1.437585 8 8 0 -0.682975 -0.047685 -0.551484 9 8 0 -0.684967 2.238324 -0.539110 10 6 0 2.082623 -0.254157 -0.247936 11 1 0 1.923778 -1.328786 -0.339047 12 6 0 3.031773 0.392214 -1.018687 13 1 0 3.652640 -0.149345 -1.724755 14 6 0 3.032572 1.809690 -1.019201 15 1 0 3.653025 2.350144 -1.726370 16 6 0 2.085884 2.457028 -0.246804 17 1 0 1.926540 3.531486 -0.337817 18 6 0 1.633806 0.332253 1.064169 19 6 0 1.635758 1.870209 1.064675 20 1 0 0.622218 -0.048947 1.321457 21 1 0 2.315029 -0.041565 1.856137 22 1 0 0.624956 2.253232 1.322282 23 1 0 2.317741 2.241957 1.856970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.250709 0.000000 3 C 2.251197 1.387419 0.000000 4 H 1.064835 3.228037 3.230133 0.000000 5 H 3.114632 1.069399 2.260181 4.074877 0.000000 6 H 3.117411 2.260344 1.068642 4.080003 2.858541 7 H 1.126593 2.596605 2.593529 1.765751 3.213763 8 O 1.442971 1.431208 2.285477 2.138214 2.094070 9 O 1.443709 2.287032 1.436064 2.139277 3.308398 10 C 3.892651 2.188143 2.924812 4.589773 2.379647 11 H 4.247241 2.575090 3.657650 4.884794 2.426304 12 C 4.679280 2.703858 3.047828 5.512293 2.734114 13 H 5.505298 3.354256 3.838685 6.387051 3.040159 14 C 4.682321 3.047586 2.707940 5.516454 3.396179 15 H 5.509072 3.838097 3.358541 6.392682 4.048812 16 C 3.901153 2.928889 2.195880 4.600508 3.665634 17 H 4.258292 3.662186 2.583122 4.900019 4.450802 18 C 3.627261 2.795914 3.155150 4.043791 3.421387 19 C 3.632388 3.156941 2.799386 4.050704 4.014299 20 H 3.049088 2.794026 3.315990 3.263167 3.477126 21 H 4.663286 3.844411 4.237921 4.963748 4.343773 22 H 3.057902 3.320029 2.797082 3.275632 4.323076 23 H 4.669136 4.239187 3.849002 4.972003 5.041305 6 7 8 9 10 6 H 0.000000 7 H 3.212907 0.000000 8 O 3.306133 2.057481 0.000000 9 O 2.102739 2.057925 2.286043 0.000000 10 C 3.659726 4.594406 2.789857 3.735879 0.000000 11 H 4.445416 4.862569 2.912304 4.423782 1.090119 12 C 3.393827 5.240430 3.769768 4.177591 1.383018 13 H 4.048126 5.936301 4.492712 5.091321 2.157993 14 C 2.733661 5.241847 4.180178 3.772838 2.399316 15 H 3.041031 5.937564 5.092234 4.498918 3.381467 16 C 2.380691 4.599444 3.746065 2.794797 2.711188 17 H 2.428551 4.868027 4.434601 2.921088 3.789926 18 C 4.009357 4.595334 2.849941 3.402986 1.505634 19 C 3.419217 4.598136 3.415671 2.844890 2.536842 20 H 4.316790 4.071907 2.282858 3.225221 2.153576 21 H 5.037000 5.659554 3.845089 4.464871 2.127518 22 H 3.474410 4.076397 3.242823 2.276159 3.298087 23 H 4.343120 5.662868 4.477433 3.841545 3.273607 11 12 13 14 15 11 H 0.000000 12 C 2.156712 0.000000 13 H 2.510027 1.085032 0.000000 14 C 3.397361 1.417476 2.172582 0.000000 15 H 4.295287 2.172616 2.499490 1.084962 0.000000 16 C 3.790406 2.398743 3.381161 1.382701 2.157886 17 H 4.860273 3.397080 4.295525 2.156889 2.510856 18 C 2.193661 2.509222 3.476453 2.912009 3.992022 19 C 3.505275 2.910966 3.990906 2.509440 3.477015 20 H 2.467655 3.387751 4.298017 3.839664 4.922467 21 H 2.574655 2.994411 3.824083 3.494221 4.510528 22 H 4.156657 3.838787 4.921756 3.387607 4.298008 23 H 4.210451 3.492963 4.508774 2.995029 3.825574 16 17 18 19 20 16 C 0.000000 17 H 1.090015 0.000000 18 C 2.537261 3.505188 0.000000 19 C 1.505638 2.193486 1.537957 0.000000 20 H 3.298738 4.156194 1.111225 2.185488 0.000000 21 H 3.273810 4.210825 1.109513 2.177774 1.775260 22 H 2.153572 2.466573 2.185076 1.111210 2.302180 23 H 2.127411 2.575463 2.177905 1.109517 2.899968 21 22 23 21 H 0.000000 22 H 2.899558 0.000000 23 H 2.283524 1.775257 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 -2.520205 0.004225 0.155808 2 6 0 -0.687892 -0.700249 -0.945118 3 6 0 -0.686812 0.687111 -0.957846 4 1 0 -3.157961 0.008456 1.008523 5 1 0 -0.462870 -1.442343 -1.681512 6 1 0 -0.454771 1.416098 -1.703990 7 1 0 -3.180395 0.002908 -0.757077 8 8 0 -1.654167 -1.141235 0.014152 9 8 0 -1.647846 1.144785 0.006119 10 6 0 1.126453 -1.355904 0.087471 11 1 0 0.957133 -2.430652 0.019602 12 6 0 2.009930 -0.719975 -0.765641 13 1 0 2.567900 -1.270075 -1.516211 14 6 0 2.015192 0.697429 -0.778950 15 1 0 2.576099 1.229286 -1.540299 16 6 0 1.138421 1.355156 0.063980 17 1 0 0.975448 2.429399 -0.023051 18 6 0 0.790714 -0.756366 1.427161 19 6 0 0.797594 0.781516 1.413691 20 1 0 -0.197044 -1.131350 1.771461 21 1 0 1.534540 -1.125961 2.162785 22 1 0 -0.186923 1.170721 1.751379 23 1 0 1.544576 1.157454 2.142881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383394 1.0726559 0.9973053 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 382.3548647908 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000262 0.000966 0.000241 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.789441225129E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.012654790 0.000899205 -0.026907685 2 6 -0.004656953 0.003610275 -0.001507385 3 6 -0.005440876 -0.002995264 0.000788649 4 1 0.007322264 -0.000059762 0.018478493 5 1 0.001642238 -0.000712940 0.001511185 6 1 0.001174737 0.000909751 0.001776134 7 1 -0.001334356 -0.000076240 0.003704932 8 8 0.000374041 -0.005857849 -0.001391270 9 8 0.001718775 0.004334537 -0.003609192 10 6 0.013636255 -0.003561798 0.004446009 11 1 -0.000646926 0.000268832 -0.000974096 12 6 -0.003956694 -0.003208501 0.001781794 13 1 -0.000550634 0.000341111 -0.000628904 14 6 -0.003999969 0.003151854 0.001920140 15 1 -0.000527557 -0.000328168 -0.000627037 16 6 0.013482605 0.003496007 0.004514799 17 1 -0.000658998 -0.000283576 -0.001042730 18 6 -0.002062093 -0.000386992 -0.000865684 19 6 -0.002048299 0.000424899 -0.000913390 20 1 -0.000289713 0.000371435 -0.000206373 21 1 -0.000097745 -0.000431333 -0.000021232 22 1 -0.000332636 -0.000326804 -0.000206893 23 1 -0.000092676 0.000421320 -0.000020264 ------------------------------------------------------------------- Cartesian Forces: Max 0.026907685 RMS 0.005331340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012706347 RMS 0.002258861 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13093 0.00109 0.00219 0.00312 0.01081 Eigenvalues --- 0.01196 0.01237 0.01279 0.01457 0.01706 Eigenvalues --- 0.02203 0.02268 0.02399 0.02575 0.02956 Eigenvalues --- 0.03081 0.03120 0.03234 0.03300 0.03717 Eigenvalues --- 0.03883 0.03946 0.04686 0.04692 0.05950 Eigenvalues --- 0.06260 0.06619 0.06632 0.07164 0.07369 Eigenvalues --- 0.07753 0.09540 0.09616 0.10288 0.10433 Eigenvalues --- 0.10650 0.11629 0.12857 0.14608 0.15099 Eigenvalues --- 0.16923 0.23844 0.24473 0.24486 0.25109 Eigenvalues --- 0.25170 0.26276 0.26440 0.26805 0.26973 Eigenvalues --- 0.27047 0.27609 0.30083 0.30910 0.32766 Eigenvalues --- 0.34289 0.35351 0.37584 0.41173 0.42848 Eigenvalues --- 0.48596 0.56353 0.62185 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 -0.57817 -0.57195 0.15835 -0.15348 0.15156 R18 D10 D8 D17 D29 1 0.15072 0.14993 -0.14846 0.12511 -0.12492 RFO step: Lambda0=1.447254927D-03 Lambda=-1.34557285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.04531028 RMS(Int)= 0.01385643 Iteration 2 RMS(Cart)= 0.01646722 RMS(Int)= 0.00190239 Iteration 3 RMS(Cart)= 0.00071738 RMS(Int)= 0.00172158 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00172158 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01225 0.00896 0.00000 0.02873 0.02873 2.04098 R2 2.12895 -0.00248 0.00000 -0.04595 -0.04595 2.08300 R3 2.72682 0.00464 0.00000 0.02116 0.02255 2.74937 R4 2.72821 0.00396 0.00000 0.01857 0.01994 2.74815 R5 2.62184 0.00129 0.00000 0.01739 0.01552 2.63736 R6 2.02087 -0.00009 0.00000 0.00299 0.00299 2.02386 R7 2.70459 0.00062 0.00000 -0.01357 -0.01414 2.69045 R8 4.13499 0.00717 0.00000 -0.07033 -0.07036 4.06463 R9 2.01944 -0.00025 0.00000 0.00281 0.00281 2.02225 R10 2.71377 -0.00195 0.00000 -0.01892 -0.01945 2.69432 R11 4.14961 0.00704 0.00000 -0.06434 -0.06438 4.08524 R12 2.06003 -0.00009 0.00000 -0.00050 -0.00050 2.05953 R13 2.61353 -0.00362 0.00000 0.01206 0.01213 2.62566 R14 2.84524 0.00028 0.00000 0.00398 0.00397 2.84921 R15 2.05041 -0.00008 0.00000 0.00009 0.00009 2.05050 R16 2.67864 0.00322 0.00000 -0.01684 -0.01668 2.66196 R17 2.05028 -0.00006 0.00000 0.00029 0.00029 2.05057 R18 2.61293 -0.00359 0.00000 0.01150 0.01158 2.62451 R19 2.05983 -0.00010 0.00000 -0.00070 -0.00070 2.05913 R20 2.84524 0.00016 0.00000 0.00338 0.00335 2.84859 R21 2.90632 0.00166 0.00000 0.00524 0.00520 2.91152 R22 2.09991 0.00009 0.00000 -0.00007 -0.00007 2.09984 R23 2.09668 0.00007 0.00000 -0.00113 -0.00113 2.09555 R24 2.09988 0.00014 0.00000 0.00009 0.00009 2.09997 R25 2.09668 0.00007 0.00000 -0.00109 -0.00109 2.09560 A1 1.87331 0.00625 0.00000 0.19722 0.20001 2.07332 A2 2.02776 -0.00499 0.00000 -0.11103 -0.12204 1.90572 A3 2.02839 -0.00495 0.00000 -0.12344 -0.13393 1.89446 A4 1.84547 0.00371 0.00000 0.03349 0.03343 1.87889 A5 1.84523 0.00369 0.00000 0.03142 0.03140 1.87663 A6 1.82792 -0.00219 0.00000 -0.00492 -0.00983 1.81809 A7 2.32873 0.00034 0.00000 -0.01811 -0.01857 2.31016 A8 1.89102 0.00033 0.00000 0.00298 0.00223 1.89326 A9 1.87896 -0.00036 0.00000 0.00308 0.00337 1.88233 A10 1.97120 -0.00001 0.00000 -0.00329 -0.00343 1.96777 A11 1.51331 -0.00050 0.00000 0.02595 0.02622 1.53954 A12 1.72257 -0.00063 0.00000 0.00999 0.01056 1.73314 A13 2.33050 0.00039 0.00000 -0.01583 -0.01631 2.31419 A14 1.88810 0.00056 0.00000 0.00329 0.00252 1.89062 A15 1.87611 -0.00033 0.00000 0.00325 0.00354 1.87965 A16 1.97859 -0.00041 0.00000 -0.00634 -0.00653 1.97206 A17 1.50764 -0.00046 0.00000 0.02388 0.02411 1.53176 A18 1.71827 -0.00051 0.00000 0.01473 0.01532 1.73359 A19 1.79919 0.00004 0.00000 0.02755 0.02964 1.82883 A20 1.79486 0.00117 0.00000 0.03122 0.03328 1.82813 A21 1.70848 -0.00045 0.00000 0.00600 0.00621 1.71468 A22 1.67178 -0.00016 0.00000 0.00318 0.00300 1.67478 A23 1.68674 -0.00092 0.00000 0.00073 0.00066 1.68739 A24 2.11081 0.00032 0.00000 -0.00532 -0.00529 2.10552 A25 1.99692 0.00034 0.00000 0.00551 0.00542 2.00234 A26 2.10390 -0.00006 0.00000 -0.00416 -0.00414 2.09976 A27 2.12009 -0.00009 0.00000 -0.00383 -0.00379 2.11630 A28 2.05777 0.00060 0.00000 0.00134 0.00126 2.05903 A29 2.09273 -0.00050 0.00000 0.00249 0.00251 2.09525 A30 2.09288 -0.00055 0.00000 0.00212 0.00214 2.09502 A31 2.05735 0.00070 0.00000 0.00193 0.00188 2.05923 A32 2.12049 -0.00014 0.00000 -0.00402 -0.00399 2.11650 A33 1.66963 -0.00017 0.00000 0.00221 0.00203 1.67166 A34 1.70963 -0.00048 0.00000 0.00613 0.00633 1.71597 A35 1.68412 -0.00089 0.00000 -0.00099 -0.00106 1.68306 A36 2.11173 0.00031 0.00000 -0.00529 -0.00526 2.10646 A37 2.10458 -0.00006 0.00000 -0.00364 -0.00361 2.10097 A38 1.99677 0.00036 0.00000 0.00602 0.00595 2.00272 A39 1.97076 0.00022 0.00000 -0.00108 -0.00107 1.96969 A40 1.91721 -0.00001 0.00000 -0.00169 -0.00170 1.91551 A41 1.88368 -0.00020 0.00000 0.00328 0.00327 1.88694 A42 1.92210 0.00016 0.00000 -0.00381 -0.00390 1.91820 A43 1.91336 -0.00025 0.00000 0.00235 0.00243 1.91579 A44 1.85259 0.00008 0.00000 0.00127 0.00128 1.85387 A45 1.97125 0.00017 0.00000 -0.00135 -0.00136 1.96990 A46 1.91722 -0.00002 0.00000 -0.00155 -0.00156 1.91566 A47 1.88353 -0.00018 0.00000 0.00333 0.00332 1.88685 A48 1.92156 0.00020 0.00000 -0.00368 -0.00376 1.91779 A49 1.91354 -0.00026 0.00000 0.00239 0.00247 1.91601 A50 1.85260 0.00007 0.00000 0.00119 0.00119 1.85380 D1 -2.86128 0.01271 0.00000 0.33308 0.32517 -2.53611 D2 1.34650 0.00511 0.00000 0.12596 0.12754 1.47404 D3 -0.59816 0.00045 0.00000 0.07990 0.08310 -0.51507 D4 2.86502 -0.01249 0.00000 -0.32696 -0.31824 2.54678 D5 -1.34256 -0.00488 0.00000 -0.12862 -0.13030 -1.47287 D6 0.60228 -0.00020 0.00000 -0.08107 -0.08442 0.51786 D7 -0.00866 0.00012 0.00000 -0.00018 -0.00015 -0.00881 D8 2.65440 0.00142 0.00000 -0.04994 -0.05048 2.60392 D9 -1.78910 0.00094 0.00000 -0.03049 -0.03048 -1.81958 D10 -2.65398 -0.00156 0.00000 0.04559 0.04616 -2.60782 D11 0.00908 -0.00025 0.00000 -0.00416 -0.00418 0.00491 D12 1.84877 -0.00074 0.00000 0.01528 0.01583 1.86459 D13 1.78218 -0.00082 0.00000 0.03164 0.03169 1.81387 D14 -1.83794 0.00048 0.00000 -0.01811 -0.01865 -1.85659 D15 0.00174 0.00000 0.00000 0.00133 0.00135 0.00310 D16 0.36476 0.00054 0.00000 -0.04126 -0.04321 0.32155 D17 -2.39188 -0.00085 0.00000 -0.00063 -0.00164 -2.39353 D18 2.31888 -0.00003 0.00000 -0.03282 -0.03434 2.28453 D19 3.12743 0.00029 0.00000 0.00618 0.00608 3.13350 D20 -1.01956 0.00050 0.00000 0.00267 0.00263 -1.01693 D21 1.10520 0.00022 0.00000 -0.00082 -0.00089 1.10432 D22 -0.80354 0.00038 0.00000 -0.00241 -0.00250 -0.80604 D23 1.33265 0.00058 0.00000 -0.00593 -0.00595 1.32671 D24 -2.82577 0.00031 0.00000 -0.00942 -0.00946 -2.83523 D25 1.16373 0.00030 0.00000 -0.00205 -0.00176 1.16196 D26 -2.98326 0.00050 0.00000 -0.00556 -0.00521 -2.98847 D27 -0.85849 0.00023 0.00000 -0.00906 -0.00873 -0.86722 D28 -0.37859 -0.00033 0.00000 0.04710 0.04913 -0.32946 D29 2.39078 0.00087 0.00000 0.00485 0.00602 2.39680 D30 -2.32694 0.00008 0.00000 0.03653 0.03807 -2.28886 D31 1.01689 -0.00056 0.00000 -0.00523 -0.00520 1.01169 D32 -3.12940 -0.00039 0.00000 -0.00891 -0.00883 -3.13823 D33 -1.10765 -0.00030 0.00000 -0.00175 -0.00170 -1.10935 D34 -1.33438 -0.00073 0.00000 0.00193 0.00199 -1.33238 D35 0.80252 -0.00055 0.00000 -0.00176 -0.00164 0.80088 D36 2.82427 -0.00046 0.00000 0.00540 0.00549 2.82976 D37 2.97483 -0.00025 0.00000 0.00520 0.00487 2.97970 D38 -1.17146 -0.00007 0.00000 0.00151 0.00123 -1.17023 D39 0.85029 0.00001 0.00000 0.00868 0.00837 0.85865 D40 -1.80781 0.00028 0.00000 -0.00552 -0.00565 -1.81347 D41 1.16368 0.00029 0.00000 -0.00522 -0.00545 1.15823 D42 -0.01359 -0.00028 0.00000 0.00237 0.00235 -0.01124 D43 2.95790 -0.00027 0.00000 0.00267 0.00255 2.96046 D44 2.70853 0.00149 0.00000 -0.00745 -0.00737 2.70115 D45 -0.60317 0.00150 0.00000 -0.00714 -0.00717 -0.61033 D46 -1.18403 -0.00077 0.00000 0.00261 0.00291 -1.18112 D47 0.96890 -0.00043 0.00000 -0.00435 -0.00416 0.96474 D48 2.98144 -0.00045 0.00000 -0.00192 -0.00174 2.97970 D49 -2.96089 0.00011 0.00000 -0.00564 -0.00555 -2.96644 D50 -0.80796 0.00046 0.00000 -0.01260 -0.01261 -0.82057 D51 1.20457 0.00043 0.00000 -0.01017 -0.01019 1.19438 D52 0.57443 -0.00155 0.00000 0.00587 0.00591 0.58034 D53 2.72737 -0.00121 0.00000 -0.00109 -0.00116 2.72621 D54 -1.54329 -0.00123 0.00000 0.00134 0.00127 -1.54202 D55 -2.97294 -0.00004 0.00000 0.00077 0.00086 -2.97208 D56 0.00224 -0.00001 0.00000 0.00064 0.00064 0.00288 D57 0.00131 0.00000 0.00000 0.00043 0.00043 0.00174 D58 2.97650 0.00004 0.00000 0.00030 0.00021 2.97671 D59 -1.16274 -0.00029 0.00000 0.00670 0.00693 -1.15580 D60 -2.95719 0.00032 0.00000 -0.00074 -0.00062 -2.95781 D61 0.59983 -0.00146 0.00000 0.00613 0.00616 0.60599 D62 1.80967 -0.00030 0.00000 0.00720 0.00734 1.81700 D63 0.01522 0.00031 0.00000 -0.00024 -0.00022 0.01500 D64 -2.71095 -0.00146 0.00000 0.00663 0.00656 -2.70439 D65 1.18071 0.00080 0.00000 -0.00366 -0.00395 1.17676 D66 -0.97187 0.00043 0.00000 0.00322 0.00303 -0.96883 D67 -2.98433 0.00046 0.00000 0.00079 0.00061 -2.98372 D68 -0.57374 0.00157 0.00000 -0.00484 -0.00488 -0.57862 D69 -2.72632 0.00120 0.00000 0.00204 0.00210 -2.72421 D70 1.54441 0.00122 0.00000 -0.00039 -0.00032 1.54409 D71 2.95756 -0.00009 0.00000 0.00397 0.00389 2.96145 D72 0.80498 -0.00046 0.00000 0.01086 0.01087 0.81585 D73 -1.20748 -0.00044 0.00000 0.00843 0.00845 -1.19904 D74 0.00007 0.00000 0.00000 -0.00050 -0.00050 -0.00044 D75 2.15024 0.00025 0.00000 -0.00622 -0.00627 2.14397 D76 -2.10101 0.00030 0.00000 -0.00551 -0.00557 -2.10658 D77 -2.15016 -0.00025 0.00000 0.00530 0.00535 -2.14481 D78 0.00002 -0.00001 0.00000 -0.00042 -0.00042 -0.00040 D79 2.03195 0.00005 0.00000 0.00029 0.00028 2.03223 D80 2.10089 -0.00029 0.00000 0.00459 0.00464 2.10553 D81 -2.03212 -0.00005 0.00000 -0.00113 -0.00112 -2.03324 D82 -0.00019 0.00001 0.00000 -0.00042 -0.00042 -0.00061 Item Value Threshold Converged? Maximum Force 0.012706 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.515959 0.001800 NO RMS Displacement 0.059905 0.001200 NO Predicted change in Energy=-8.384175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560595 1.091357 -0.478525 2 6 0 0.389225 0.400498 -1.438626 3 6 0 0.385068 1.796124 -1.438112 4 1 0 -1.996035 1.094322 0.509841 5 1 0 0.673210 -0.320037 -2.178346 6 1 0 0.669958 2.521501 -2.171491 7 1 0 -2.230553 1.094492 -1.353834 8 8 0 -0.672807 -0.054153 -0.606539 9 8 0 -0.678000 2.240918 -0.598545 10 6 0 2.062210 -0.254255 -0.255906 11 1 0 1.911949 -1.329211 -0.354252 12 6 0 3.033263 0.396589 -1.006902 13 1 0 3.669012 -0.147307 -1.697839 14 6 0 3.034732 1.805235 -1.006684 15 1 0 3.670514 2.347825 -1.698676 16 6 0 2.067728 2.457821 -0.253101 17 1 0 1.917205 3.532490 -0.351886 18 6 0 1.592419 0.331173 1.051704 19 6 0 1.595310 1.871878 1.052954 20 1 0 0.573898 -0.045418 1.287352 21 1 0 2.255865 -0.045752 1.856352 22 1 0 0.577898 2.251506 1.288858 23 1 0 2.259638 2.245241 1.858573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.280543 0.000000 3 C 2.281032 1.395632 0.000000 4 H 1.080040 3.157116 3.155424 0.000000 5 H 3.141863 1.070982 2.260333 4.043715 0.000000 6 H 3.144330 2.261538 1.070130 4.041523 2.841547 7 H 1.102279 2.711466 2.709402 1.878372 3.333549 8 O 1.454905 1.423723 2.287823 2.077554 2.086392 9 O 1.454258 2.287324 1.425773 2.068918 3.298489 10 C 3.871039 2.150909 2.900770 4.344466 2.372640 11 H 4.234755 2.546851 3.643328 4.678943 2.424918 12 C 4.676047 2.679056 3.026149 5.299168 2.730510 13 H 5.510881 3.335309 3.824745 6.205502 3.039005 14 C 4.680342 3.026313 2.684573 5.302251 3.386201 15 H 5.516519 3.824470 3.341620 6.209558 4.041213 16 C 3.883653 2.907820 2.161814 4.353778 3.656192 17 H 4.250912 3.650356 2.557792 4.690489 4.441333 18 C 3.586221 2.766627 3.130968 3.708506 3.420853 19 C 3.593658 3.134896 2.770531 3.714476 4.011989 20 H 2.994435 2.768375 3.294706 2.916863 3.477979 21 H 4.616280 3.813184 4.212587 4.603425 4.342674 22 H 3.007114 3.301666 2.771448 2.927640 4.317802 23 H 4.624678 4.215809 3.818881 4.610255 5.039257 6 7 8 9 10 6 H 0.000000 7 H 3.334348 0.000000 8 O 3.299406 2.074707 0.000000 9 O 2.090425 2.072480 2.295090 0.000000 10 C 3.648650 4.631670 2.764652 3.721832 0.000000 11 H 4.435412 4.902430 2.893161 4.417390 1.089854 12 C 3.384779 5.321201 3.754785 4.164346 1.389437 13 H 4.042426 6.038648 4.477835 5.080215 2.161579 14 C 2.731660 5.324367 4.166927 3.760422 2.398116 15 H 3.042541 6.042545 5.081997 4.486791 3.382166 16 C 2.374455 4.641712 3.734362 2.775860 2.712082 17 H 2.426661 4.914430 4.431366 2.909310 3.790735 18 C 4.004679 4.580871 2.833636 3.394886 1.507738 19 C 3.416919 4.586304 3.407032 2.834004 2.539991 20 H 4.308351 4.017487 2.267415 3.217326 2.154142 21 H 5.032834 5.633240 3.826620 4.456787 2.131341 22 H 3.472087 4.026151 3.236178 2.267086 3.296713 23 H 4.341061 5.639644 4.468021 3.829773 3.279859 11 12 13 14 15 11 H 0.000000 12 C 2.159093 0.000000 13 H 2.507867 1.085078 0.000000 14 C 3.392795 1.408647 2.166201 0.000000 15 H 4.291925 2.166094 2.495132 1.085116 0.000000 16 C 3.791584 2.397739 3.382022 1.388831 2.161183 17 H 4.861704 3.392419 4.292007 2.158943 2.508260 18 C 2.199019 2.513596 3.478673 2.913774 3.993739 19 C 3.511048 2.913279 3.993021 2.513660 3.479148 20 H 2.476563 3.392262 4.301334 3.839690 4.922703 21 H 2.579208 2.999706 3.826170 3.497108 4.513167 22 H 4.159451 3.839277 4.922362 3.391858 4.301036 23 H 4.218315 3.496706 4.512060 3.000678 3.828200 16 17 18 19 20 16 C 0.000000 17 H 1.089646 0.000000 18 C 2.539894 3.510552 0.000000 19 C 1.507411 2.198823 1.540708 0.000000 20 H 3.297078 4.158485 1.111187 2.185005 0.000000 21 H 3.279187 4.218391 1.108915 2.181534 1.775605 22 H 2.154019 2.475218 2.184759 1.111259 2.296928 23 H 2.131006 2.580775 2.181713 1.108942 2.900884 21 22 23 21 H 0.000000 22 H 2.900866 0.000000 23 H 2.290997 1.775631 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 -2.516096 0.004631 0.162429 2 6 0 -0.656061 -0.704617 -0.950278 3 6 0 -0.654541 0.690956 -0.963039 4 1 0 -2.867463 0.018977 1.183615 5 1 0 -0.437744 -1.433428 -1.704051 6 1 0 -0.428971 1.408031 -1.724682 7 1 0 -3.256791 0.002781 -0.653895 8 8 0 -1.646718 -1.146302 -0.028052 9 8 0 -1.641985 1.148740 -0.042052 10 6 0 1.107198 -1.356304 0.095012 11 1 0 0.944922 -2.431398 0.020047 12 6 0 2.014757 -0.717236 -0.740729 13 1 0 2.588392 -1.270657 -1.476978 14 6 0 2.021911 0.691327 -0.754383 15 1 0 2.599865 1.224320 -1.502289 16 6 0 1.123851 1.355620 0.070877 17 1 0 0.969932 2.430028 -0.025483 18 6 0 0.750606 -0.756363 1.431494 19 6 0 0.759795 0.784254 1.417463 20 1 0 -0.246187 -1.125804 1.754996 21 1 0 1.477406 -1.128915 2.181601 22 1 0 -0.232827 1.170987 1.733746 23 1 0 1.490576 1.161953 2.161138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9366251 1.0848902 1.0069261 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 383.0407266463 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000474 0.004809 0.000218 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.810217569722E-03 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.007696808 0.000584564 -0.001976627 2 6 0.001212534 -0.000741726 0.000637932 3 6 0.000408482 0.000933001 0.001924200 4 1 -0.002157829 -0.000636835 0.004942302 5 1 0.000728706 -0.000440025 0.000586210 6 1 0.000535664 0.000539017 0.000630766 7 1 -0.004588485 -0.000310535 0.003372208 8 8 -0.003869005 -0.003145595 -0.005205206 9 8 -0.002077975 0.003282871 -0.006613953 10 6 0.003673350 -0.000467629 0.001577056 11 1 -0.000397010 0.000139357 -0.000300875 12 6 -0.001372418 -0.000965395 0.000563505 13 1 -0.000159769 -0.000040392 -0.000249485 14 6 -0.001331425 0.000898501 0.000581421 15 1 -0.000143141 0.000047881 -0.000239058 16 6 0.003437859 0.000453965 0.001610427 17 1 -0.000406583 -0.000134238 -0.000349486 18 6 -0.000526168 0.000250469 -0.000658677 19 6 -0.000600212 -0.000237166 -0.000666720 20 1 0.000027099 0.000025028 -0.000073839 21 1 -0.000053759 -0.000164995 -0.000001446 22 1 0.000018495 -0.000018472 -0.000102621 23 1 -0.000055216 0.000148347 0.000011965 ------------------------------------------------------------------- Cartesian Forces: Max 0.007696808 RMS 0.002031733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005391029 RMS 0.000954916 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13026 0.00109 0.00219 0.00312 0.00751 Eigenvalues --- 0.01021 0.01081 0.01207 0.01403 0.01706 Eigenvalues --- 0.02203 0.02253 0.02388 0.02576 0.02956 Eigenvalues --- 0.03082 0.03120 0.03260 0.03300 0.03885 Eigenvalues --- 0.03943 0.04589 0.04693 0.04722 0.05954 Eigenvalues --- 0.06260 0.06620 0.06633 0.07164 0.07370 Eigenvalues --- 0.07751 0.09554 0.09654 0.10288 0.10433 Eigenvalues --- 0.10653 0.11792 0.12877 0.14605 0.15122 Eigenvalues --- 0.16651 0.23816 0.24474 0.24488 0.25109 Eigenvalues --- 0.25170 0.26335 0.26441 0.26806 0.26978 Eigenvalues --- 0.27067 0.27610 0.30042 0.31131 0.32766 Eigenvalues --- 0.34292 0.35355 0.37592 0.41435 0.42843 Eigenvalues --- 0.48598 0.56357 0.62247 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 -0.57788 -0.57211 0.16114 -0.15339 0.15120 R18 D10 D8 D17 D29 1 0.15053 0.14803 -0.14618 0.12302 -0.12282 RFO step: Lambda0=7.639914738D-05 Lambda=-4.54896449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05435555 RMS(Int)= 0.00381528 Iteration 2 RMS(Cart)= 0.00472056 RMS(Int)= 0.00135760 Iteration 3 RMS(Cart)= 0.00003357 RMS(Int)= 0.00135731 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04098 0.00539 0.00000 0.01459 0.01459 2.05557 R2 2.08300 0.00011 0.00000 0.01774 0.01774 2.10074 R3 2.74937 0.00120 0.00000 -0.00410 -0.00430 2.74507 R4 2.74815 0.00197 0.00000 -0.00921 -0.00939 2.73876 R5 2.63736 0.00216 0.00000 0.01019 0.01031 2.64767 R6 2.02386 0.00008 0.00000 0.00325 0.00325 2.02711 R7 2.69045 0.00135 0.00000 -0.02129 -0.02141 2.66903 R8 4.06463 0.00126 0.00000 -0.03761 -0.03760 4.02702 R9 2.02225 0.00008 0.00000 0.00328 0.00328 2.02553 R10 2.69432 -0.00009 0.00000 -0.02023 -0.01995 2.67437 R11 4.08524 0.00110 0.00000 -0.03539 -0.03547 4.04977 R12 2.05953 -0.00006 0.00000 -0.00047 -0.00047 2.05906 R13 2.62566 -0.00119 0.00000 0.00465 0.00498 2.63064 R14 2.84921 -0.00025 0.00000 0.00138 0.00115 2.85037 R15 2.05050 0.00009 0.00000 0.00020 0.00020 2.05070 R16 2.66196 0.00117 0.00000 -0.01000 -0.00926 2.65269 R17 2.05057 0.00009 0.00000 0.00020 0.00020 2.05077 R18 2.62451 -0.00108 0.00000 0.00476 0.00512 2.62963 R19 2.05913 -0.00004 0.00000 -0.00044 -0.00044 2.05869 R20 2.84859 -0.00029 0.00000 0.00139 0.00114 2.84973 R21 2.91152 0.00038 0.00000 0.00355 0.00293 2.91445 R22 2.09984 -0.00005 0.00000 -0.00076 -0.00076 2.09908 R23 2.09555 0.00002 0.00000 -0.00038 -0.00038 2.09517 R24 2.09997 -0.00005 0.00000 -0.00060 -0.00060 2.09938 R25 2.09560 0.00003 0.00000 -0.00037 -0.00037 2.09523 A1 2.07332 -0.00286 0.00000 0.03213 0.03092 2.10423 A2 1.90572 -0.00019 0.00000 -0.06243 -0.06167 1.84405 A3 1.89446 0.00096 0.00000 0.04641 0.04957 1.94402 A4 1.87889 0.00090 0.00000 -0.03673 -0.03569 1.84320 A5 1.87663 0.00134 0.00000 -0.03785 -0.03697 1.83965 A6 1.81809 0.00023 0.00000 0.06481 0.05807 1.87616 A7 2.31016 0.00005 0.00000 -0.02161 -0.02085 2.28931 A8 1.89326 -0.00004 0.00000 0.01799 0.01530 1.90856 A9 1.88233 -0.00024 0.00000 0.00328 0.00321 1.88555 A10 1.96777 0.00004 0.00000 -0.01299 -0.01185 1.95592 A11 1.53954 0.00008 0.00000 0.01428 0.01405 1.55359 A12 1.73314 0.00010 0.00000 0.01461 0.01571 1.74884 A13 2.31419 0.00003 0.00000 -0.01790 -0.01728 2.29691 A14 1.89062 0.00017 0.00000 0.02187 0.01946 1.91008 A15 1.87965 -0.00022 0.00000 -0.00086 -0.00075 1.87890 A16 1.97206 -0.00015 0.00000 -0.01646 -0.01528 1.95678 A17 1.53176 0.00010 0.00000 0.01559 0.01529 1.54704 A18 1.73359 0.00000 0.00000 0.00835 0.00955 1.74314 A19 1.82883 0.00054 0.00000 0.01805 0.00896 1.83778 A20 1.82813 0.00083 0.00000 0.01574 0.00685 1.83499 A21 1.71468 -0.00025 0.00000 0.00066 0.00065 1.71533 A22 1.67478 -0.00004 0.00000 0.00029 -0.00014 1.67464 A23 1.68739 -0.00024 0.00000 0.00152 0.00199 1.68938 A24 2.10552 0.00017 0.00000 -0.00347 -0.00309 2.10243 A25 2.00234 0.00015 0.00000 0.00372 0.00336 2.00570 A26 2.09976 -0.00010 0.00000 -0.00126 -0.00127 2.09849 A27 2.11630 -0.00014 0.00000 -0.00268 -0.00259 2.11371 A28 2.05903 0.00019 0.00000 0.00051 0.00031 2.05934 A29 2.09525 -0.00004 0.00000 0.00175 0.00187 2.09712 A30 2.09502 -0.00006 0.00000 0.00182 0.00193 2.09695 A31 2.05923 0.00024 0.00000 0.00073 0.00055 2.05978 A32 2.11650 -0.00017 0.00000 -0.00298 -0.00289 2.11361 A33 1.67166 -0.00004 0.00000 0.00112 0.00067 1.67233 A34 1.71597 -0.00029 0.00000 -0.00161 -0.00159 1.71438 A35 1.68306 -0.00021 0.00000 0.00152 0.00195 1.68501 A36 2.10646 0.00016 0.00000 -0.00368 -0.00332 2.10314 A37 2.10097 -0.00013 0.00000 -0.00122 -0.00123 2.09975 A38 2.00272 0.00019 0.00000 0.00448 0.00412 2.00685 A39 1.96969 0.00020 0.00000 -0.00145 -0.00124 1.96845 A40 1.91551 -0.00011 0.00000 -0.00073 -0.00079 1.91472 A41 1.88694 -0.00010 0.00000 0.00173 0.00167 1.88861 A42 1.91820 0.00010 0.00000 -0.00047 -0.00063 1.91756 A43 1.91579 -0.00012 0.00000 0.00196 0.00200 1.91779 A44 1.85387 0.00001 0.00000 -0.00097 -0.00094 1.85294 A45 1.96990 0.00015 0.00000 -0.00134 -0.00117 1.96872 A46 1.91566 -0.00011 0.00000 -0.00119 -0.00124 1.91442 A47 1.88685 -0.00007 0.00000 0.00206 0.00200 1.88885 A48 1.91779 0.00014 0.00000 -0.00002 -0.00018 1.91761 A49 1.91601 -0.00014 0.00000 0.00136 0.00142 1.91743 A50 1.85380 0.00001 0.00000 -0.00080 -0.00077 1.85302 D1 -2.53611 0.00155 0.00000 0.15016 0.15392 -2.38218 D2 1.47404 0.00468 0.00000 0.18023 0.17898 1.65302 D3 -0.51507 0.00269 0.00000 0.20848 0.21049 -0.30458 D4 2.54678 -0.00222 0.00000 -0.22361 -0.22356 2.32322 D5 -1.47287 -0.00423 0.00000 -0.17760 -0.17625 -1.64911 D6 0.51786 -0.00255 0.00000 -0.20514 -0.20696 0.31090 D7 -0.00881 0.00004 0.00000 -0.00031 -0.00018 -0.00899 D8 2.60392 0.00012 0.00000 -0.03095 -0.03123 2.57269 D9 -1.81958 0.00010 0.00000 -0.01239 -0.01211 -1.83169 D10 -2.60782 -0.00008 0.00000 0.03773 0.03799 -2.56983 D11 0.00491 0.00000 0.00000 0.00709 0.00694 0.01185 D12 1.86459 -0.00002 0.00000 0.02565 0.02606 1.89065 D13 1.81387 -0.00007 0.00000 0.01176 0.01165 1.82552 D14 -1.85659 0.00001 0.00000 -0.01889 -0.01941 -1.87599 D15 0.00310 -0.00001 0.00000 -0.00033 -0.00029 0.00281 D16 0.32155 -0.00157 0.00000 -0.14048 -0.13990 0.18165 D17 -2.39353 -0.00167 0.00000 -0.10534 -0.10450 -2.49803 D18 2.28453 -0.00180 0.00000 -0.12493 -0.12429 2.16025 D19 3.13350 0.00001 0.00000 0.00497 0.00424 3.13774 D20 -1.01693 0.00012 0.00000 0.00160 0.00116 -1.01577 D21 1.10432 -0.00005 0.00000 0.00067 0.00021 1.10453 D22 -0.80604 0.00002 0.00000 -0.01159 -0.01156 -0.81760 D23 1.32671 0.00013 0.00000 -0.01496 -0.01464 1.31207 D24 -2.83523 -0.00003 0.00000 -0.01590 -0.01559 -2.85081 D25 1.16196 0.00008 0.00000 -0.02191 -0.02041 1.14155 D26 -2.98847 0.00019 0.00000 -0.02528 -0.02349 -3.01196 D27 -0.86722 0.00003 0.00000 -0.02621 -0.02444 -0.89166 D28 -0.32946 0.00163 0.00000 0.12896 0.12899 -0.20047 D29 2.39680 0.00173 0.00000 0.10166 0.10128 2.49808 D30 -2.28886 0.00182 0.00000 0.11950 0.11928 -2.16958 D31 1.01169 -0.00016 0.00000 -0.00116 -0.00081 1.01088 D32 -3.13823 -0.00007 0.00000 -0.00503 -0.00441 3.14054 D33 -1.10935 0.00001 0.00000 -0.00041 -0.00006 -1.10941 D34 -1.33238 -0.00018 0.00000 0.01205 0.01178 -1.32060 D35 0.80088 -0.00009 0.00000 0.00817 0.00818 0.80905 D36 2.82976 0.00000 0.00000 0.01280 0.01253 2.84229 D37 2.97970 -0.00004 0.00000 0.02599 0.02434 3.00403 D38 -1.17023 0.00005 0.00000 0.02211 0.02073 -1.14950 D39 0.85865 0.00014 0.00000 0.02674 0.02509 0.88375 D40 -1.81347 0.00016 0.00000 0.00045 0.00066 -1.81281 D41 1.15823 0.00022 0.00000 -0.00217 -0.00184 1.15640 D42 -0.01124 -0.00013 0.00000 0.00056 0.00058 -0.01066 D43 2.96046 -0.00006 0.00000 -0.00207 -0.00192 2.95854 D44 2.70115 0.00049 0.00000 -0.00124 -0.00132 2.69984 D45 -0.61033 0.00056 0.00000 -0.00387 -0.00381 -0.61414 D46 -1.18112 -0.00029 0.00000 0.00325 0.00354 -1.17758 D47 0.96474 -0.00011 0.00000 0.00109 0.00127 0.96602 D48 2.97970 -0.00021 0.00000 0.00051 0.00066 2.98036 D49 -2.96644 0.00007 0.00000 0.00093 0.00107 -2.96537 D50 -0.82057 0.00026 0.00000 -0.00122 -0.00119 -0.82177 D51 1.19438 0.00016 0.00000 -0.00181 -0.00181 1.19257 D52 0.58034 -0.00052 0.00000 0.00423 0.00430 0.58465 D53 2.72621 -0.00034 0.00000 0.00208 0.00204 2.72825 D54 -1.54202 -0.00043 0.00000 0.00149 0.00142 -1.54060 D55 -2.97208 -0.00006 0.00000 0.00234 0.00224 -2.96985 D56 0.00288 -0.00001 0.00000 -0.00079 -0.00078 0.00210 D57 0.00174 0.00000 0.00000 -0.00070 -0.00068 0.00106 D58 2.97671 0.00004 0.00000 -0.00383 -0.00370 2.97300 D59 -1.15580 -0.00024 0.00000 0.00200 0.00171 -1.15409 D60 -2.95781 0.00010 0.00000 0.00411 0.00398 -2.95383 D61 0.60599 -0.00053 0.00000 0.00422 0.00416 0.61015 D62 1.81700 -0.00018 0.00000 -0.00068 -0.00085 1.81615 D63 0.01500 0.00015 0.00000 0.00142 0.00142 0.01641 D64 -2.70439 -0.00048 0.00000 0.00153 0.00160 -2.70279 D65 1.17676 0.00035 0.00000 -0.00018 -0.00050 1.17626 D66 -0.96883 0.00014 0.00000 0.00167 0.00146 -0.96737 D67 -2.98372 0.00022 0.00000 0.00211 0.00193 -2.98179 D68 -0.57862 0.00055 0.00000 -0.00216 -0.00222 -0.58083 D69 -2.72421 0.00034 0.00000 -0.00032 -0.00026 -2.72447 D70 1.54409 0.00042 0.00000 0.00013 0.00022 1.54430 D71 2.96145 -0.00004 0.00000 -0.00027 -0.00041 2.96104 D72 0.81585 -0.00025 0.00000 0.00157 0.00155 0.81740 D73 -1.19904 -0.00017 0.00000 0.00202 0.00202 -1.19701 D74 -0.00044 0.00000 0.00000 -0.00145 -0.00146 -0.00189 D75 2.14397 0.00006 0.00000 -0.00395 -0.00401 2.13996 D76 -2.10658 0.00008 0.00000 -0.00413 -0.00422 -2.11080 D77 -2.14481 -0.00007 0.00000 0.00085 0.00090 -2.14391 D78 -0.00040 -0.00001 0.00000 -0.00165 -0.00165 -0.00205 D79 2.03223 0.00001 0.00000 -0.00183 -0.00186 2.03037 D80 2.10553 -0.00008 0.00000 0.00116 0.00124 2.10678 D81 -2.03324 -0.00001 0.00000 -0.00134 -0.00131 -2.03455 D82 -0.00061 0.00000 0.00000 -0.00152 -0.00152 -0.00213 Item Value Threshold Converged? Maximum Force 0.005391 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.428086 0.001800 NO RMS Displacement 0.056369 0.001200 NO Predicted change in Energy=-3.002693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492736 1.102932 -0.421367 2 6 0 0.407680 0.400286 -1.461684 3 6 0 0.404362 1.801366 -1.464276 4 1 0 -1.769502 1.035453 0.628428 5 1 0 0.702223 -0.306533 -2.212907 6 1 0 0.700067 2.512380 -2.209874 7 1 0 -2.273642 1.109671 -1.212529 8 8 0 -0.676628 -0.068881 -0.687727 9 8 0 -0.674506 2.271273 -0.678106 10 6 0 2.040747 -0.253340 -0.258744 11 1 0 1.892219 -1.327741 -0.362877 12 6 0 3.029419 0.396752 -0.992077 13 1 0 3.675227 -0.150676 -1.670958 14 6 0 3.033335 1.800491 -0.993053 15 1 0 3.681552 2.343220 -1.673470 16 6 0 2.050455 2.457389 -0.259012 17 1 0 1.904625 3.531550 -0.367330 18 6 0 1.550379 0.332908 1.041628 19 6 0 1.554598 1.875160 1.040694 20 1 0 0.527553 -0.041674 1.259239 21 1 0 2.197890 -0.045415 1.858239 22 1 0 0.533264 2.255699 1.255777 23 1 0 2.202533 2.250566 1.858355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277620 0.000000 3 C 2.274742 1.401086 0.000000 4 H 1.087760 3.084174 3.113153 0.000000 5 H 3.164499 1.072700 2.256637 3.997942 0.000000 6 H 3.161279 2.259694 1.071866 4.041787 2.818916 7 H 1.111664 2.784743 2.777323 1.910181 3.444149 8 O 1.452627 1.412392 2.295516 2.036220 2.069754 9 O 1.449288 2.299068 1.415215 2.105540 3.300922 10 C 3.788327 2.131009 2.890135 4.118987 2.369225 11 H 4.167675 2.529291 3.635672 4.469404 2.425194 12 C 4.612406 2.663468 3.014438 5.105255 2.720455 13 H 5.462678 3.320274 3.814675 6.028197 3.026012 14 C 4.615055 3.012350 2.670871 5.126571 3.370708 15 H 5.466199 3.812884 3.328264 6.059949 4.023504 16 C 3.796725 2.894271 2.143047 4.171514 3.643446 17 H 4.176502 3.639130 2.539215 4.552059 4.425246 18 C 3.463213 2.752613 3.122384 3.418467 3.423486 19 C 3.467016 3.122911 2.757420 3.453218 4.009021 20 H 2.866379 2.759189 3.290822 2.614305 3.486611 21 H 4.487318 3.798078 4.203148 4.291959 4.345047 22 H 2.871648 3.292860 2.760747 2.680542 4.315710 23 H 4.491015 4.203296 3.804613 4.332007 5.036354 6 7 8 9 10 6 H 0.000000 7 H 3.435874 0.000000 8 O 3.297746 2.053011 0.000000 9 O 2.072172 2.047477 2.340175 0.000000 10 C 3.640540 4.624008 2.757205 3.731237 0.000000 11 H 4.424834 4.900744 2.879103 4.431744 1.089607 12 C 3.374136 5.355307 3.747563 4.163108 1.392074 13 H 4.029129 6.098170 4.462295 5.076591 2.162502 14 C 2.726093 5.356249 4.165525 3.750855 2.396385 15 H 3.034073 6.099052 5.077760 4.468911 3.381687 16 C 2.373275 4.628537 3.742034 2.763276 2.710746 17 H 2.425826 4.902833 4.441691 2.887351 3.788893 18 C 4.005671 4.506410 2.848099 3.415386 1.508349 19 C 3.420887 4.507595 3.427113 2.842549 2.540747 20 H 4.311345 3.909211 2.289426 3.247765 2.153794 21 H 5.033422 5.546029 3.839967 4.477806 2.132966 22 H 3.479144 3.909558 3.262625 2.280100 3.295687 23 H 4.344703 5.546902 4.489091 3.835547 3.282960 11 12 13 14 15 11 H 0.000000 12 C 2.159396 0.000000 13 H 2.505130 1.085184 0.000000 14 C 3.388968 1.403745 2.163015 0.000000 15 H 4.288976 2.162940 2.493905 1.085222 0.000000 16 C 3.789859 2.396243 3.381638 1.391540 2.161990 17 H 4.859309 3.388574 4.288737 2.159186 2.505114 18 C 2.201646 2.515471 3.479505 2.914256 3.994372 19 C 3.513201 2.914267 3.994264 2.515625 3.479899 20 H 2.479424 3.394109 4.301835 3.839966 4.923028 21 H 2.582857 3.001875 3.827380 3.497886 4.514398 22 H 4.160270 3.839183 4.922230 3.393348 4.301146 23 H 4.223085 3.499333 4.515622 3.003886 3.830126 16 17 18 19 20 16 C 0.000000 17 H 1.089413 0.000000 18 C 2.540701 3.513113 0.000000 19 C 1.508012 2.201971 1.542258 0.000000 20 H 3.296913 4.160527 1.110784 2.185598 0.000000 21 H 3.281542 4.223013 1.108716 2.184219 1.774497 22 H 2.153401 2.478488 2.185751 1.110942 2.297383 23 H 2.132873 2.585217 2.183978 1.108747 2.901528 21 22 23 21 H 0.000000 22 H 2.903285 0.000000 23 H 2.295986 1.774707 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 -2.440946 0.008640 0.230224 2 6 0 -0.637276 -0.702802 -0.964840 3 6 0 -0.637549 0.698264 -0.972536 4 1 0 -2.627808 -0.054288 1.299965 5 1 0 -0.409168 -1.413125 -1.735613 6 1 0 -0.404516 1.405776 -1.743262 7 1 0 -3.286139 0.014561 -0.491864 8 8 0 -1.653100 -1.166285 -0.099892 9 8 0 -1.644737 1.173875 -0.099495 10 6 0 1.090436 -1.356353 0.097741 11 1 0 0.931116 -2.430731 0.010721 12 6 0 2.014836 -0.711547 -0.719314 13 1 0 2.599448 -1.263146 -1.448418 14 6 0 2.021914 0.692163 -0.726023 15 1 0 2.611327 1.230700 -1.461059 16 6 0 1.106380 1.354321 0.086214 17 1 0 0.954379 2.428462 -0.013478 18 6 0 0.713520 -0.764085 1.432757 19 6 0 0.721224 0.778137 1.425530 20 1 0 -0.288024 -1.135171 1.737789 21 1 0 1.427096 -1.141141 2.192947 22 1 0 -0.277294 1.162151 1.725010 23 1 0 1.437062 1.154805 2.183829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9194579 1.1024463 1.0202361 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 383.7369216441 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002698 0.003661 -0.000050 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.160620668748E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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 -0.006591940 -0.004694294 -0.004852149 2 6 0.006977584 -0.004209515 -0.001147718 3 6 0.007174407 0.004355043 0.001074709 4 1 -0.002844433 0.005305339 0.001796235 5 1 0.000621484 -0.000308211 -0.000350274 6 1 0.000460599 0.000302631 -0.000229762 7 1 -0.004157282 0.000214750 0.008326167 8 8 0.001126883 0.000784208 -0.003261044 9 8 -0.000572655 -0.001819790 0.000068985 10 6 -0.002459401 0.000629231 -0.000310113 11 1 -0.000166211 -0.000083875 0.000223749 12 6 0.000916889 0.000463208 -0.000522220 13 1 0.000164004 -0.000193604 0.000019304 14 6 0.000844128 -0.000424503 -0.000543224 15 1 0.000174559 0.000188236 0.000009362 16 6 -0.002428607 -0.000632902 -0.000333469 17 1 -0.000144920 0.000078494 0.000266553 18 6 0.000038871 0.000653672 -0.000269295 19 6 0.000072968 -0.000616586 -0.000294026 20 1 0.000405950 -0.000278235 0.000133575 21 1 0.000019586 0.000078472 0.000036360 22 1 0.000361056 0.000247279 0.000135985 23 1 0.000006481 -0.000039048 0.000022309 ------------------------------------------------------------------- Cartesian Forces: Max 0.008326167 RMS 0.002373850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007699375 RMS 0.001737835 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13074 -0.00289 0.00109 0.00221 0.00312 Eigenvalues --- 0.01081 0.01206 0.01388 0.01706 0.02093 Eigenvalues --- 0.02230 0.02325 0.02426 0.02580 0.02956 Eigenvalues --- 0.03085 0.03121 0.03261 0.03300 0.03891 Eigenvalues --- 0.03946 0.04651 0.04693 0.04890 0.05956 Eigenvalues --- 0.06262 0.06621 0.06633 0.07164 0.07375 Eigenvalues --- 0.07758 0.09557 0.09692 0.10289 0.10433 Eigenvalues --- 0.10660 0.11817 0.12922 0.14783 0.15188 Eigenvalues --- 0.16913 0.23821 0.24475 0.24493 0.25109 Eigenvalues --- 0.25170 0.26423 0.26459 0.26807 0.26988 Eigenvalues --- 0.27073 0.27612 0.30054 0.31548 0.32770 Eigenvalues --- 0.34298 0.35398 0.37668 0.42181 0.42897 Eigenvalues --- 0.48601 0.56369 0.62333 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 -0.57900 -0.57302 0.16158 -0.15349 0.15147 R18 D10 D8 D17 D29 1 0.15083 0.14813 -0.14664 0.11811 -0.11782 RFO step: Lambda0=5.780715054D-05 Lambda=-1.00400843D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.05043885 RMS(Int)= 0.00762993 Iteration 2 RMS(Cart)= 0.00901643 RMS(Int)= 0.00172781 Iteration 3 RMS(Cart)= 0.00026261 RMS(Int)= 0.00171018 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00171018 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00171018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00213 0.00000 0.01563 0.01563 2.07120 R2 2.10074 -0.00300 0.00000 -0.02630 -0.02630 2.07444 R3 2.74507 0.00625 0.00000 0.00105 0.00093 2.74599 R4 2.73876 0.00372 0.00000 0.02452 0.02406 2.76281 R5 2.64767 0.00179 0.00000 -0.00829 -0.00819 2.63948 R6 2.02711 0.00062 0.00000 0.00270 0.00270 2.02981 R7 2.66903 0.00514 0.00000 -0.01531 -0.01496 2.65407 R8 4.02702 -0.00137 0.00000 0.00109 0.00100 4.02803 R9 2.02553 0.00049 0.00000 0.00326 0.00326 2.02880 R10 2.67437 0.00456 0.00000 -0.02229 -0.02240 2.65197 R11 4.04977 -0.00151 0.00000 -0.00928 -0.00936 4.04041 R12 2.05906 0.00008 0.00000 0.00010 0.00010 2.05916 R13 2.63064 0.00130 0.00000 0.00043 0.00059 2.63123 R14 2.85037 -0.00039 0.00000 0.00032 0.00029 2.85066 R15 2.05070 0.00018 0.00000 -0.00025 -0.00025 2.05045 R16 2.65269 0.00035 0.00000 0.00170 0.00205 2.65475 R17 2.05077 0.00019 0.00000 -0.00004 -0.00004 2.05073 R18 2.62963 0.00130 0.00000 0.00028 0.00045 2.63008 R19 2.05869 0.00007 0.00000 0.00000 0.00000 2.05869 R20 2.84973 -0.00050 0.00000 -0.00090 -0.00094 2.84879 R21 2.91445 -0.00094 0.00000 -0.00219 -0.00227 2.91218 R22 2.09908 -0.00025 0.00000 -0.00224 -0.00224 2.09683 R23 2.09517 0.00001 0.00000 0.00060 0.00060 2.09577 R24 2.09938 -0.00022 0.00000 -0.00243 -0.00243 2.09694 R25 2.09523 0.00001 0.00000 0.00058 0.00058 2.09581 A1 2.10423 -0.00560 0.00000 0.01478 0.00116 2.10539 A2 1.84405 0.00689 0.00000 0.19482 0.19074 2.03479 A3 1.94402 -0.00289 0.00000 -0.20811 -0.20695 1.73707 A4 1.84320 0.00471 0.00000 0.01362 0.00995 1.85315 A5 1.83965 0.00413 0.00000 0.00636 0.00555 1.84521 A6 1.87616 -0.00770 0.00000 -0.01285 -0.01569 1.86047 A7 2.28931 0.00083 0.00000 0.00031 0.00040 2.28971 A8 1.90856 -0.00200 0.00000 0.00855 0.00763 1.91618 A9 1.88555 -0.00025 0.00000 -0.00832 -0.00830 1.87725 A10 1.95592 0.00125 0.00000 -0.00272 -0.00218 1.95374 A11 1.55359 -0.00034 0.00000 -0.00162 -0.00165 1.55194 A12 1.74884 0.00082 0.00000 -0.00161 -0.00099 1.74785 A13 2.29691 0.00059 0.00000 -0.00852 -0.00841 2.28851 A14 1.91008 -0.00174 0.00000 -0.00013 -0.00177 1.90831 A15 1.87890 0.00004 0.00000 0.00946 0.00955 1.88845 A16 1.95678 0.00086 0.00000 -0.00793 -0.00744 1.94935 A17 1.54704 -0.00038 0.00000 -0.00420 -0.00418 1.54286 A18 1.74314 0.00129 0.00000 0.03007 0.03099 1.77412 A19 1.83778 0.00541 0.00000 0.02699 0.02306 1.86085 A20 1.83499 0.00622 0.00000 0.03383 0.02847 1.86345 A21 1.71533 -0.00008 0.00000 -0.00269 -0.00265 1.71268 A22 1.67464 -0.00027 0.00000 0.00040 0.00023 1.67487 A23 1.68938 0.00061 0.00000 0.00693 0.00704 1.69642 A24 2.10243 0.00029 0.00000 0.00126 0.00140 2.10384 A25 2.00570 -0.00032 0.00000 -0.00202 -0.00210 2.00359 A26 2.09849 -0.00007 0.00000 -0.00112 -0.00119 2.09730 A27 2.11371 0.00006 0.00000 0.00002 0.00003 2.11375 A28 2.05934 -0.00034 0.00000 -0.00198 -0.00201 2.05733 A29 2.09712 0.00030 0.00000 0.00170 0.00172 2.09884 A30 2.09695 0.00026 0.00000 0.00108 0.00110 2.09804 A31 2.05978 -0.00030 0.00000 -0.00159 -0.00162 2.05815 A32 2.11361 0.00006 0.00000 0.00017 0.00019 2.11380 A33 1.67233 -0.00029 0.00000 -0.00157 -0.00173 1.67060 A34 1.71438 -0.00002 0.00000 0.00137 0.00141 1.71579 A35 1.68501 0.00054 0.00000 0.00293 0.00303 1.68804 A36 2.10314 0.00025 0.00000 0.00025 0.00040 2.10354 A37 2.09975 -0.00001 0.00000 0.00067 0.00061 2.10036 A38 2.00685 -0.00033 0.00000 -0.00197 -0.00205 2.00479 A39 1.96845 0.00030 0.00000 0.00014 0.00023 1.96868 A40 1.91472 -0.00017 0.00000 -0.00054 -0.00057 1.91416 A41 1.88861 -0.00007 0.00000 -0.00074 -0.00077 1.88784 A42 1.91756 -0.00001 0.00000 0.00403 0.00396 1.92153 A43 1.91779 -0.00002 0.00000 -0.00069 -0.00067 1.91712 A44 1.85294 -0.00005 0.00000 -0.00246 -0.00244 1.85049 A45 1.96872 0.00023 0.00000 -0.00161 -0.00153 1.96720 A46 1.91442 -0.00012 0.00000 0.00091 0.00088 1.91531 A47 1.88885 -0.00008 0.00000 -0.00086 -0.00088 1.88797 A48 1.91761 -0.00002 0.00000 0.00365 0.00358 1.92119 A49 1.91743 0.00003 0.00000 0.00052 0.00054 1.91797 A50 1.85302 -0.00006 0.00000 -0.00276 -0.00275 1.85027 D1 -2.38218 0.00440 0.00000 0.28804 0.29639 -2.08580 D2 1.65302 0.00429 0.00000 0.14874 0.14287 1.79590 D3 -0.30458 0.00079 0.00000 0.14087 0.13893 -0.16566 D4 2.32322 0.00115 0.00000 -0.04662 -0.05139 2.27182 D5 -1.64911 -0.00501 0.00000 -0.17452 -0.16787 -1.81699 D6 0.31090 -0.00109 0.00000 -0.16171 -0.16086 0.15004 D7 -0.00899 0.00017 0.00000 0.01113 0.01119 0.00221 D8 2.57269 -0.00036 0.00000 -0.02649 -0.02715 2.54554 D9 -1.83169 0.00036 0.00000 0.01251 0.01246 -1.81923 D10 -2.56983 -0.00018 0.00000 -0.00121 -0.00084 -2.57067 D11 0.01185 -0.00071 0.00000 -0.03883 -0.03918 -0.02733 D12 1.89065 0.00001 0.00000 0.00018 0.00044 1.89109 D13 1.82552 -0.00009 0.00000 0.00070 0.00082 1.82634 D14 -1.87599 -0.00062 0.00000 -0.03692 -0.03752 -1.91351 D15 0.00281 0.00010 0.00000 0.00208 0.00210 0.00491 D16 0.18165 0.00072 0.00000 -0.05910 -0.05999 0.12166 D17 -2.49803 0.00035 0.00000 -0.06914 -0.06973 -2.56776 D18 2.16025 0.00013 0.00000 -0.06614 -0.06707 2.09318 D19 3.13774 -0.00083 0.00000 -0.00499 -0.00521 3.13253 D20 -1.01577 -0.00061 0.00000 -0.00417 -0.00427 -1.02005 D21 1.10453 -0.00061 0.00000 -0.00389 -0.00405 1.10048 D22 -0.81760 -0.00014 0.00000 -0.00772 -0.00778 -0.82538 D23 1.31207 0.00008 0.00000 -0.00690 -0.00684 1.30523 D24 -2.85081 0.00008 0.00000 -0.00662 -0.00662 -2.85744 D25 1.14155 0.00112 0.00000 -0.01088 -0.01036 1.13120 D26 -3.01196 0.00134 0.00000 -0.01006 -0.00942 -3.02138 D27 -0.89166 0.00133 0.00000 -0.00978 -0.00920 -0.90086 D28 -0.20047 0.00009 0.00000 0.12116 0.12229 -0.07819 D29 2.49808 -0.00023 0.00000 0.09062 0.09116 2.58924 D30 -2.16958 0.00005 0.00000 0.09696 0.09777 -2.07181 D31 1.01088 0.00041 0.00000 -0.00011 -0.00004 1.01084 D32 3.14054 0.00060 0.00000 0.00007 0.00026 3.14079 D33 -1.10941 0.00037 0.00000 -0.00105 -0.00090 -1.11031 D34 -1.32060 -0.00008 0.00000 0.00831 0.00826 -1.31235 D35 0.80905 0.00011 0.00000 0.00849 0.00856 0.81761 D36 2.84229 -0.00011 0.00000 0.00738 0.00740 2.84969 D37 3.00403 -0.00094 0.00000 0.01575 0.01513 3.01917 D38 -1.14950 -0.00076 0.00000 0.01593 0.01544 -1.13406 D39 0.88375 -0.00098 0.00000 0.01481 0.01428 0.89802 D40 -1.81281 0.00024 0.00000 0.00451 0.00454 -1.80827 D41 1.15640 0.00045 0.00000 0.00294 0.00299 1.15939 D42 -0.01066 0.00005 0.00000 0.00188 0.00189 -0.00877 D43 2.95854 0.00026 0.00000 0.00031 0.00035 2.95889 D44 2.69984 -0.00029 0.00000 -0.00365 -0.00364 2.69620 D45 -0.61414 -0.00008 0.00000 -0.00522 -0.00518 -0.61933 D46 -1.17758 0.00023 0.00000 0.00254 0.00269 -1.17489 D47 0.96602 0.00030 0.00000 0.00745 0.00755 0.97357 D48 2.98036 0.00011 0.00000 0.00384 0.00392 2.98428 D49 -2.96537 0.00009 0.00000 0.00255 0.00262 -2.96275 D50 -0.82177 0.00016 0.00000 0.00746 0.00748 -0.81429 D51 1.19257 -0.00002 0.00000 0.00384 0.00385 1.19642 D52 0.58465 0.00027 0.00000 0.00702 0.00703 0.59168 D53 2.72825 0.00034 0.00000 0.01193 0.01189 2.74014 D54 -1.54060 0.00016 0.00000 0.00832 0.00826 -1.53234 D55 -2.96985 -0.00016 0.00000 0.00210 0.00208 -2.96777 D56 0.00210 0.00003 0.00000 -0.00011 -0.00011 0.00199 D57 0.00106 0.00002 0.00000 0.00037 0.00038 0.00144 D58 2.97300 0.00021 0.00000 -0.00184 -0.00181 2.97120 D59 -1.15409 -0.00037 0.00000 0.00233 0.00229 -1.15180 D60 -2.95383 -0.00023 0.00000 0.00164 0.00160 -2.95223 D61 0.61015 0.00008 0.00000 0.00497 0.00493 0.61508 D62 1.81615 -0.00017 0.00000 0.00019 0.00017 1.81633 D63 0.01641 -0.00003 0.00000 -0.00051 -0.00051 0.01590 D64 -2.70279 0.00029 0.00000 0.00282 0.00282 -2.69997 D65 1.17626 -0.00027 0.00000 -0.00328 -0.00343 1.17283 D66 -0.96737 -0.00031 0.00000 -0.00753 -0.00762 -0.97500 D67 -2.98179 -0.00014 0.00000 -0.00426 -0.00434 -2.98613 D68 -0.58083 -0.00025 0.00000 -0.00339 -0.00339 -0.58423 D69 -2.72447 -0.00030 0.00000 -0.00763 -0.00759 -2.73206 D70 1.54430 -0.00012 0.00000 -0.00436 -0.00431 1.53999 D71 2.96104 -0.00008 0.00000 -0.00071 -0.00077 2.96027 D72 0.81740 -0.00013 0.00000 -0.00495 -0.00497 0.81244 D73 -1.19701 0.00004 0.00000 -0.00168 -0.00168 -1.19870 D74 -0.00189 -0.00001 0.00000 -0.00255 -0.00255 -0.00444 D75 2.13996 -0.00003 0.00000 0.00017 0.00014 2.14010 D76 -2.11080 -0.00009 0.00000 -0.00075 -0.00078 -2.11158 D77 -2.14391 0.00001 0.00000 -0.00491 -0.00489 -2.14879 D78 -0.00205 0.00000 0.00000 -0.00219 -0.00220 -0.00425 D79 2.03037 -0.00007 0.00000 -0.00311 -0.00312 2.02725 D80 2.10678 0.00008 0.00000 -0.00388 -0.00384 2.10294 D81 -2.03455 0.00007 0.00000 -0.00116 -0.00115 -2.03570 D82 -0.00213 0.00001 0.00000 -0.00208 -0.00208 -0.00421 Item Value Threshold Converged? Maximum Force 0.007699 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.419436 0.001800 NO RMS Displacement 0.055673 0.001200 NO Predicted change in Energy=-5.643714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474428 1.063605 -0.392358 2 6 0 0.419345 0.394255 -1.495562 3 6 0 0.415250 1.790949 -1.483624 4 1 0 -1.605648 1.257409 0.678395 5 1 0 0.735488 -0.305820 -2.246365 6 1 0 0.725778 2.504274 -2.223449 7 1 0 -2.338701 1.054415 -1.069111 8 8 0 -0.667710 -0.090821 -0.750205 9 8 0 -0.696862 2.246230 -0.758811 10 6 0 2.036095 -0.254561 -0.267302 11 1 0 1.891476 -1.328990 -0.377085 12 6 0 3.033934 0.401835 -0.982982 13 1 0 3.690574 -0.140364 -1.655429 14 6 0 3.031290 1.806647 -0.976148 15 1 0 3.685302 2.357162 -1.644622 16 6 0 2.033306 2.453018 -0.252772 17 1 0 1.881397 3.526724 -0.357180 18 6 0 1.530212 0.322485 1.031420 19 6 0 1.525361 1.863520 1.038385 20 1 0 0.510697 -0.062908 1.239419 21 1 0 2.173721 -0.055656 1.851700 22 1 0 0.502385 2.240279 1.245527 23 1 0 2.162849 2.239149 1.864527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291608 0.000000 3 C 2.300168 1.396751 0.000000 4 H 1.096034 3.093820 3.007161 0.000000 5 H 3.193179 1.074130 2.254056 4.059411 0.000000 6 H 3.204579 2.252976 1.073593 3.925674 2.810204 7 H 1.097746 2.867837 2.880720 1.905872 3.561854 8 O 1.453117 1.404473 2.291673 2.176775 2.062446 9 O 1.462018 2.284410 1.403363 1.967033 3.282895 10 C 3.751929 2.131540 2.879356 4.054958 2.368732 11 H 4.129655 2.527396 3.624595 4.475865 2.424333 12 C 4.594791 2.664371 3.006292 5.001790 2.716572 13 H 5.451801 3.318480 3.806210 5.954030 3.018130 14 C 4.603740 3.014448 2.664854 4.953824 3.368482 15 H 5.464820 3.813357 3.322613 5.882178 4.019324 16 C 3.775467 2.896187 2.138092 3.941895 3.642791 17 H 4.162902 3.639487 2.536015 4.287387 4.423858 18 C 3.406503 2.761307 3.118489 3.291251 3.430776 19 C 3.418424 3.130958 2.756472 3.209389 4.014911 20 H 2.805789 2.774431 3.295582 2.556737 3.501461 21 H 4.426910 3.805840 4.198399 4.169462 4.350313 22 H 2.824008 3.305794 2.767265 2.394050 4.327848 23 H 4.439056 4.211132 3.803301 4.070908 5.041196 6 7 8 9 10 6 H 0.000000 7 H 3.581288 0.000000 8 O 3.293444 2.050726 0.000000 9 O 2.058071 2.052399 2.337248 0.000000 10 C 3.626929 4.636286 2.751466 3.736923 0.000000 11 H 4.411555 4.904478 2.867353 4.430282 1.089662 12 C 3.359552 5.412808 3.741532 4.167840 1.392386 13 H 4.013323 6.174416 4.451575 5.074381 2.162693 14 C 2.712532 5.423219 4.163416 3.760264 2.396133 15 H 3.019182 6.190070 5.073590 4.472172 3.382010 16 C 2.365549 4.662290 3.743533 2.784359 2.707620 17 H 2.421532 4.942508 4.442864 2.906612 3.785516 18 C 4.000186 4.462784 2.859348 3.444645 1.508502 19 C 3.418985 4.475172 3.439195 2.883514 2.540066 20 H 4.316033 3.833639 2.312580 3.283784 2.152621 21 H 5.025596 5.488656 3.852905 4.511506 2.132762 22 H 3.486172 3.851700 3.284219 2.335723 3.296232 23 H 4.341314 5.502161 4.503071 3.880709 3.283192 11 12 13 14 15 11 H 0.000000 12 C 2.160573 0.000000 13 H 2.506741 1.085053 0.000000 14 C 3.389730 1.404831 2.164932 0.000000 15 H 4.290941 2.164567 2.497555 1.085199 0.000000 16 C 3.786707 2.396209 3.382249 1.391776 2.162296 17 H 4.855765 3.388939 4.290234 2.159639 2.505884 18 C 2.200401 2.515014 3.478585 2.913126 3.993185 19 C 3.511369 2.915175 3.995038 2.515830 3.479591 20 H 2.474388 3.394375 4.300902 3.841531 4.924687 21 H 2.582348 2.997447 3.822038 3.492895 4.508973 22 H 4.159582 3.841208 4.924181 3.394000 4.300882 23 H 4.222568 3.498974 4.515098 3.001779 3.826998 16 17 18 19 20 16 C 0.000000 17 H 1.089414 0.000000 18 C 2.537996 3.509799 0.000000 19 C 1.507515 2.200139 1.541059 0.000000 20 H 3.297704 4.160938 1.109596 2.186569 0.000000 21 H 3.277493 4.218774 1.109032 2.182908 1.772170 22 H 2.152644 2.474931 2.186368 1.109655 2.303211 23 H 2.132012 2.583224 2.183552 1.109053 2.901695 21 22 23 21 H 0.000000 22 H 2.903813 0.000000 23 H 2.294866 1.772090 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 -2.414343 -0.008060 0.288732 2 6 0 -0.634527 -0.716019 -0.969248 3 6 0 -0.629181 0.680598 -0.987873 4 1 0 -2.444994 0.209729 1.362473 5 1 0 -0.393225 -1.434551 -1.730326 6 1 0 -0.384035 1.375375 -1.768763 7 1 0 -3.337442 -0.024888 -0.305113 8 8 0 -1.650999 -1.176298 -0.116328 9 8 0 -1.666897 1.160187 -0.173891 10 6 0 1.084816 -1.351184 0.118819 11 1 0 0.924281 -2.426534 0.046620 12 6 0 2.016216 -0.718282 -0.700124 13 1 0 2.604729 -1.280011 -1.418074 14 6 0 2.022584 0.686330 -0.724143 15 1 0 2.615357 1.217134 -1.462062 16 6 0 1.099513 1.356019 0.073663 17 1 0 0.945013 2.428413 -0.040018 18 6 0 0.704439 -0.742371 1.445559 19 6 0 0.709433 0.798448 1.418860 20 1 0 -0.293797 -1.115069 1.755111 21 1 0 1.418664 -1.107932 2.211197 22 1 0 -0.287788 1.187712 1.711023 23 1 0 1.422695 1.186633 2.174220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9132987 1.1042849 1.0247282 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 383.8882149476 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008379 0.000333 -0.000838 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.678722736041E-03 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 0.004139665 0.014685404 -0.004475571 2 6 0.010717917 -0.006141810 -0.000792020 3 6 0.005769870 0.007928314 -0.004386336 4 1 -0.003818345 -0.016385722 0.002062151 5 1 0.000064446 -0.000505512 0.000163507 6 1 0.000746249 0.000405461 -0.000538980 7 1 -0.006069608 -0.002232243 0.004952826 8 8 -0.010266119 0.000126003 0.008754508 9 8 -0.000077973 0.002480135 -0.004607138 10 6 -0.001068765 0.000237011 -0.000293151 11 1 -0.000067799 -0.000041596 0.000085432 12 6 0.000591497 0.001085041 -0.000281838 13 1 0.000151784 -0.000035309 0.000052012 14 6 0.000725651 -0.001262140 -0.000312298 15 1 0.000151305 0.000067915 0.000075675 16 6 -0.002180967 -0.000272313 -0.000676339 17 1 -0.000026343 0.000122937 0.000150328 18 6 0.000025505 0.000053517 -0.000309938 19 6 0.000021755 -0.000252814 -0.000103817 20 1 0.000066384 -0.000322821 0.000243053 21 1 0.000103536 0.000051851 -0.000019344 22 1 0.000208076 0.000352370 0.000189497 23 1 0.000092280 -0.000143678 0.000067782 ------------------------------------------------------------------- Cartesian Forces: Max 0.016385722 RMS 0.003987212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015557585 RMS 0.002511325 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13069 -0.00456 0.00109 0.00221 0.00312 Eigenvalues --- 0.01081 0.01211 0.01391 0.01707 0.02207 Eigenvalues --- 0.02248 0.02387 0.02578 0.02956 0.03083 Eigenvalues --- 0.03121 0.03260 0.03301 0.03886 0.03946 Eigenvalues --- 0.04531 0.04688 0.04707 0.05956 0.06262 Eigenvalues --- 0.06619 0.06632 0.07162 0.07327 0.07574 Eigenvalues --- 0.07849 0.09567 0.09663 0.10289 0.10434 Eigenvalues --- 0.10667 0.11986 0.12939 0.14924 0.15277 Eigenvalues --- 0.16696 0.23809 0.24476 0.24490 0.25109 Eigenvalues --- 0.25170 0.26435 0.26512 0.26808 0.26998 Eigenvalues --- 0.27091 0.27612 0.30054 0.31835 0.32770 Eigenvalues --- 0.34302 0.35388 0.37644 0.42700 0.42889 Eigenvalues --- 0.48603 0.56403 0.62566 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.57865 0.57363 -0.16124 0.15340 -0.15147 R18 D10 D8 D17 D29 1 -0.15077 -0.14771 0.14737 -0.11607 0.11565 RFO step: Lambda0=6.298954962D-05 Lambda=-1.13037149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.05921708 RMS(Int)= 0.01778617 Iteration 2 RMS(Cart)= 0.02401022 RMS(Int)= 0.00253503 Iteration 3 RMS(Cart)= 0.00102579 RMS(Int)= 0.00232980 Iteration 4 RMS(Cart)= 0.00000391 RMS(Int)= 0.00232980 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00232980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07120 -0.00043 0.00000 0.01930 0.01930 2.09050 R2 2.07444 0.00174 0.00000 -0.02797 -0.02797 2.04647 R3 2.74599 -0.00188 0.00000 0.01251 0.01186 2.75785 R4 2.76281 0.00833 0.00000 0.00954 0.00933 2.77214 R5 2.63948 0.00581 0.00000 -0.00524 -0.00528 2.63420 R6 2.02981 0.00023 0.00000 0.00257 0.00257 2.03238 R7 2.65407 0.00947 0.00000 -0.01667 -0.01684 2.63723 R8 4.02803 -0.00109 0.00000 -0.00761 -0.00779 4.02024 R9 2.02880 0.00086 0.00000 0.00512 0.00512 2.03391 R10 2.65197 0.00629 0.00000 -0.02521 -0.02468 2.62729 R11 4.04041 -0.00117 0.00000 -0.00697 -0.00714 4.03326 R12 2.05916 0.00004 0.00000 -0.00018 -0.00018 2.05898 R13 2.63123 0.00115 0.00000 0.00190 0.00238 2.63361 R14 2.85066 -0.00031 0.00000 -0.00087 -0.00106 2.84959 R15 2.05045 0.00008 0.00000 -0.00035 -0.00035 2.05010 R16 2.65475 0.00003 0.00000 0.00108 0.00209 2.65684 R17 2.05073 0.00008 0.00000 -0.00010 -0.00010 2.05063 R18 2.63008 0.00133 0.00000 0.00263 0.00309 2.63316 R19 2.05869 0.00011 0.00000 -0.00002 -0.00002 2.05868 R20 2.84879 0.00005 0.00000 0.00073 0.00059 2.84938 R21 2.91218 -0.00010 0.00000 -0.00267 -0.00311 2.90906 R22 2.09683 0.00010 0.00000 -0.00469 -0.00469 2.09214 R23 2.09577 0.00003 0.00000 0.00213 0.00213 2.09789 R24 2.09694 -0.00004 0.00000 -0.00438 -0.00438 2.09257 R25 2.09581 0.00005 0.00000 0.00193 0.00193 2.09774 A1 2.10539 -0.00411 0.00000 0.02327 0.01029 2.11569 A2 2.03479 -0.01294 0.00000 -0.20267 -0.20294 1.83185 A3 1.73707 0.01556 0.00000 0.17895 0.17739 1.91446 A4 1.85315 0.00149 0.00000 0.01948 0.01975 1.87291 A5 1.84521 0.00524 0.00000 0.02987 0.02909 1.87430 A6 1.86047 -0.00186 0.00000 -0.01604 -0.02531 1.83516 A7 2.28971 0.00040 0.00000 -0.00205 -0.00139 2.28833 A8 1.91618 -0.00163 0.00000 -0.00355 -0.00748 1.90871 A9 1.87725 -0.00004 0.00000 0.00955 0.00968 1.88692 A10 1.95374 0.00045 0.00000 -0.01069 -0.00869 1.94505 A11 1.55194 -0.00027 0.00000 -0.01769 -0.01793 1.53401 A12 1.74785 0.00228 0.00000 0.04516 0.04720 1.79505 A13 2.28851 0.00092 0.00000 -0.00014 0.00036 2.28887 A14 1.90831 -0.00192 0.00000 0.00820 0.00527 1.91358 A15 1.88845 -0.00093 0.00000 -0.00920 -0.00912 1.87933 A16 1.94935 0.00144 0.00000 -0.00434 -0.00266 1.94669 A17 1.54286 -0.00006 0.00000 -0.01199 -0.01227 1.53060 A18 1.77412 0.00063 0.00000 0.01759 0.01970 1.79382 A19 1.86085 0.00342 0.00000 0.03424 0.02113 1.88198 A20 1.86345 0.00210 0.00000 0.02742 0.01599 1.87944 A21 1.71268 -0.00013 0.00000 -0.00068 -0.00057 1.71211 A22 1.67487 -0.00020 0.00000 -0.00023 -0.00074 1.67414 A23 1.69642 0.00052 0.00000 0.00700 0.00742 1.70384 A24 2.10384 0.00039 0.00000 0.00360 0.00404 2.10788 A25 2.00359 -0.00020 0.00000 -0.00412 -0.00443 1.99916 A26 2.09730 -0.00027 0.00000 -0.00198 -0.00211 2.09519 A27 2.11375 0.00003 0.00000 0.00098 0.00105 2.11479 A28 2.05733 0.00002 0.00000 -0.00323 -0.00338 2.05394 A29 2.09884 -0.00001 0.00000 0.00182 0.00191 2.10075 A30 2.09804 0.00005 0.00000 0.00182 0.00193 2.09998 A31 2.05815 0.00007 0.00000 -0.00178 -0.00197 2.05619 A32 2.11380 -0.00007 0.00000 -0.00043 -0.00035 2.11345 A33 1.67060 -0.00008 0.00000 0.00308 0.00257 1.67316 A34 1.71579 -0.00040 0.00000 -0.00480 -0.00469 1.71110 A35 1.68804 0.00085 0.00000 0.01169 0.01213 1.70018 A36 2.10354 0.00049 0.00000 0.00319 0.00363 2.10717 A37 2.10036 -0.00053 0.00000 -0.00357 -0.00373 2.09663 A38 2.00479 -0.00011 0.00000 -0.00368 -0.00401 2.00078 A39 1.96868 0.00026 0.00000 -0.00169 -0.00149 1.96719 A40 1.91416 -0.00005 0.00000 0.00396 0.00386 1.91802 A41 1.88784 -0.00017 0.00000 -0.00465 -0.00474 1.88310 A42 1.92153 0.00005 0.00000 0.01055 0.01033 1.93185 A43 1.91712 -0.00009 0.00000 -0.00319 -0.00312 1.91400 A44 1.85049 -0.00003 0.00000 -0.00551 -0.00546 1.84504 A45 1.96720 0.00034 0.00000 -0.00050 -0.00024 1.96696 A46 1.91531 -0.00021 0.00000 0.00138 0.00125 1.91656 A47 1.88797 -0.00003 0.00000 -0.00284 -0.00294 1.88503 A48 1.92119 0.00017 0.00000 0.01169 0.01145 1.93264 A49 1.91797 -0.00028 0.00000 -0.00480 -0.00474 1.91323 A50 1.85027 -0.00002 0.00000 -0.00552 -0.00546 1.84482 D1 -2.08580 -0.01056 0.00000 0.15863 0.16508 -1.92072 D2 1.79590 0.00661 0.00000 0.30166 0.29449 2.09038 D3 -0.16566 0.00084 0.00000 0.26627 0.26424 0.09859 D4 2.27182 -0.00761 0.00000 -0.40069 -0.40792 1.86391 D5 -1.81699 -0.00278 0.00000 -0.27882 -0.27145 -2.08844 D6 0.15004 0.00042 0.00000 -0.25057 -0.24766 -0.09762 D7 0.00221 -0.00061 0.00000 -0.01544 -0.01550 -0.01330 D8 2.54554 0.00051 0.00000 -0.00884 -0.01007 2.53547 D9 -1.81923 -0.00012 0.00000 0.01099 0.01081 -1.80841 D10 -2.57067 0.00106 0.00000 0.02249 0.02348 -2.54719 D11 -0.02733 0.00218 0.00000 0.02910 0.02891 0.00158 D12 1.89109 0.00155 0.00000 0.04892 0.04980 1.94088 D13 1.82634 -0.00082 0.00000 -0.03263 -0.03255 1.79379 D14 -1.91351 0.00030 0.00000 -0.02603 -0.02712 -1.94063 D15 0.00491 -0.00034 0.00000 -0.00620 -0.00623 -0.00132 D16 0.12166 -0.00152 0.00000 -0.18478 -0.18629 -0.06462 D17 -2.56776 -0.00033 0.00000 -0.15717 -0.15800 -2.72575 D18 2.09318 -0.00106 0.00000 -0.15427 -0.15562 1.93756 D19 3.13253 -0.00023 0.00000 -0.00050 -0.00117 3.13136 D20 -1.02005 0.00010 0.00000 0.00302 0.00271 -1.01734 D21 1.10048 -0.00011 0.00000 0.00234 0.00188 1.10235 D22 -0.82538 0.00007 0.00000 -0.00750 -0.00756 -0.83294 D23 1.30523 0.00041 0.00000 -0.00398 -0.00369 1.30154 D24 -2.85744 0.00019 0.00000 -0.00466 -0.00452 -2.86195 D25 1.13120 0.00060 0.00000 -0.01929 -0.01774 1.11345 D26 -3.02138 0.00093 0.00000 -0.01577 -0.01387 -3.03525 D27 -0.90086 0.00072 0.00000 -0.01645 -0.01470 -0.91556 D28 -0.07819 -0.00138 0.00000 0.13855 0.13994 0.06176 D29 2.58924 -0.00042 0.00000 0.14435 0.14473 2.73397 D30 -2.07181 0.00010 0.00000 0.13737 0.13861 -1.93320 D31 1.01084 0.00044 0.00000 0.00721 0.00761 1.01844 D32 3.14079 0.00084 0.00000 0.01022 0.01097 -3.13142 D33 -1.11031 0.00084 0.00000 0.00804 0.00853 -1.10178 D34 -1.31235 -0.00029 0.00000 0.01492 0.01457 -1.29777 D35 0.81761 0.00012 0.00000 0.01794 0.01793 0.83555 D36 2.84969 0.00012 0.00000 0.01575 0.01550 2.86519 D37 3.01917 -0.00178 0.00000 0.02097 0.01901 3.03818 D38 -1.13406 -0.00137 0.00000 0.02398 0.02237 -1.11169 D39 0.89802 -0.00137 0.00000 0.02179 0.01994 0.91796 D40 -1.80827 0.00015 0.00000 -0.00033 -0.00021 -1.80848 D41 1.15939 0.00047 0.00000 -0.00298 -0.00274 1.15664 D42 -0.00877 -0.00003 0.00000 -0.00040 -0.00037 -0.00914 D43 2.95889 0.00028 0.00000 -0.00305 -0.00290 2.95599 D44 2.69620 -0.00027 0.00000 -0.00799 -0.00802 2.68818 D45 -0.61933 0.00004 0.00000 -0.01064 -0.01055 -0.62988 D46 -1.17489 0.00001 0.00000 0.01054 0.01098 -1.16391 D47 0.97357 0.00023 0.00000 0.02589 0.02617 0.99974 D48 2.98428 0.00008 0.00000 0.01890 0.01914 3.00341 D49 -2.96275 -0.00006 0.00000 0.00876 0.00896 -2.95379 D50 -0.81429 0.00016 0.00000 0.02411 0.02415 -0.79014 D51 1.19642 0.00001 0.00000 0.01711 0.01712 1.21354 D52 0.59168 0.00002 0.00000 0.01412 0.01417 0.60584 D53 2.74014 0.00024 0.00000 0.02946 0.02936 2.76949 D54 -1.53234 0.00009 0.00000 0.02247 0.02232 -1.51002 D55 -2.96777 -0.00042 0.00000 -0.00052 -0.00065 -2.96842 D56 0.00199 -0.00010 0.00000 -0.00312 -0.00313 -0.00114 D57 0.00144 -0.00011 0.00000 -0.00323 -0.00324 -0.00180 D58 2.97120 0.00022 0.00000 -0.00583 -0.00573 2.96547 D59 -1.15180 -0.00083 0.00000 -0.00256 -0.00281 -1.15461 D60 -2.95223 -0.00042 0.00000 0.00042 0.00027 -2.95196 D61 0.61508 0.00000 0.00000 0.01234 0.01224 0.62732 D62 1.81633 -0.00049 0.00000 -0.00495 -0.00508 1.81125 D63 0.01590 -0.00009 0.00000 -0.00197 -0.00201 0.01390 D64 -2.69997 0.00034 0.00000 0.00995 0.00997 -2.69000 D65 1.17283 0.00022 0.00000 0.00141 0.00097 1.17380 D66 -0.97500 -0.00008 0.00000 -0.01433 -0.01462 -0.98962 D67 -2.98613 0.00007 0.00000 -0.00695 -0.00719 -2.99332 D68 -0.58423 -0.00008 0.00000 -0.00863 -0.00867 -0.59290 D69 -2.73206 -0.00038 0.00000 -0.02437 -0.02425 -2.75631 D70 1.53999 -0.00023 0.00000 -0.01698 -0.01682 1.52317 D71 2.96027 0.00018 0.00000 0.00105 0.00083 2.96110 D72 0.81244 -0.00013 0.00000 -0.01470 -0.01476 0.79768 D73 -1.19870 0.00003 0.00000 -0.00731 -0.00732 -1.20602 D74 -0.00444 0.00008 0.00000 -0.00364 -0.00364 -0.00808 D75 2.14010 0.00018 0.00000 0.00637 0.00633 2.14643 D76 -2.11158 0.00009 0.00000 0.00369 0.00357 -2.10801 D77 -2.14879 -0.00008 0.00000 -0.01534 -0.01528 -2.16407 D78 -0.00425 0.00001 0.00000 -0.00533 -0.00532 -0.00957 D79 2.02725 -0.00008 0.00000 -0.00801 -0.00807 2.01918 D80 2.10294 -0.00003 0.00000 -0.01294 -0.01283 2.09010 D81 -2.03570 0.00007 0.00000 -0.00293 -0.00287 -2.03857 D82 -0.00421 -0.00002 0.00000 -0.00562 -0.00562 -0.00983 Item Value Threshold Converged? Maximum Force 0.015558 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.564049 0.001800 NO RMS Displacement 0.079733 0.001200 NO Predicted change in Energy=-9.664367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429000 1.102462 -0.358626 2 6 0 0.431546 0.404650 -1.531679 3 6 0 0.429269 1.798599 -1.535998 4 1 0 -1.307166 1.050557 0.739663 5 1 0 0.778028 -0.304214 -2.262526 6 1 0 0.783259 2.505049 -2.266779 7 1 0 -2.411002 1.100211 -0.815180 8 8 0 -0.708441 -0.057824 -0.872785 9 8 0 -0.704945 2.266070 -0.881806 10 6 0 2.009259 -0.250233 -0.263665 11 1 0 1.856358 -1.323729 -0.370370 12 6 0 3.029714 0.397124 -0.957820 13 1 0 3.699254 -0.151108 -1.612110 14 6 0 3.030910 1.803060 -0.956239 15 1 0 3.703038 2.351031 -1.608551 16 6 0 2.012145 2.453252 -0.262727 17 1 0 1.861445 3.526647 -0.371896 18 6 0 1.485173 0.332093 1.024789 19 6 0 1.480889 1.871497 1.022912 20 1 0 0.471213 -0.061582 1.231192 21 1 0 2.125820 -0.038689 1.852160 22 1 0 0.462921 2.260906 1.218622 23 1 0 2.111426 2.247010 1.855787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307515 0.000000 3 C 2.307374 1.393958 0.000000 4 H 1.106245 2.932458 2.958616 0.000000 5 H 3.236441 1.075489 2.251955 3.898280 0.000000 6 H 3.240739 2.252943 1.076300 3.940066 2.809271 7 H 1.082946 3.012848 3.012385 1.907474 3.773212 8 O 1.459394 1.395562 2.276081 2.046209 2.049800 9 O 1.466955 2.275705 1.390302 2.114073 3.272913 10 C 3.696002 2.127419 2.883212 3.701000 2.348252 11 H 4.084130 2.523097 3.625493 4.108198 2.404674 12 C 4.553753 2.660798 3.010105 4.702866 2.695222 13 H 5.426017 3.315608 3.807880 5.660308 2.996672 14 C 4.553985 3.007221 2.665460 4.718183 3.349995 15 H 5.427619 3.807488 3.320844 5.683967 4.004209 16 C 3.698014 2.881892 2.134311 3.740343 3.622963 17 H 4.087037 3.624441 2.528321 4.172131 4.407241 18 C 3.316582 2.766030 3.134199 2.897351 3.422190 19 C 3.311724 3.127091 2.767533 2.920175 4.002728 20 H 2.737395 2.802213 3.334572 2.154318 3.515547 21 H 4.338957 3.810181 4.211119 3.769548 4.337936 22 H 2.721961 3.318256 2.793348 2.197169 4.335611 23 H 4.329923 4.206093 3.812470 3.789987 5.024659 6 7 8 9 10 6 H 0.000000 7 H 3.779420 0.000000 8 O 3.276692 2.059873 0.000000 9 O 2.046952 2.067437 2.323915 0.000000 10 C 3.620376 4.654737 2.791764 3.752438 0.000000 11 H 4.405388 4.927849 2.903985 4.439425 1.089568 12 C 3.347130 5.487810 3.766697 4.176890 1.393646 13 H 3.998348 6.287776 4.470244 5.076718 2.164304 14 C 2.694854 5.488925 4.177631 3.765174 2.395714 15 H 2.997014 6.290903 5.079870 4.468298 3.382924 16 C 2.351396 4.658342 3.752234 2.793004 2.703487 17 H 2.407640 4.933345 4.438878 2.904379 3.781321 18 C 4.006101 4.376719 2.926562 3.488838 1.507940 19 C 3.422009 4.372674 3.479815 2.926006 2.536966 20 H 4.349801 3.720828 2.412119 3.356497 2.153085 21 H 5.023817 5.384658 3.931759 4.560670 2.129567 22 H 3.508596 3.707155 3.335053 2.403276 3.300629 23 H 4.338913 5.376017 4.550716 3.927687 3.277002 11 12 13 14 15 11 H 0.000000 12 C 2.164069 0.000000 13 H 2.512613 1.084868 0.000000 14 C 3.391110 1.405938 2.166940 0.000000 15 H 4.295018 2.166695 2.502144 1.085144 0.000000 16 C 3.781725 2.397136 3.383765 1.393409 2.163518 17 H 4.850379 3.391471 4.294364 2.163298 2.510549 18 C 2.196814 2.514075 3.476906 2.911618 3.991179 19 C 3.505949 2.914778 3.994424 2.514814 3.477426 20 H 2.465084 3.398251 4.302631 3.848869 4.932497 21 H 2.581391 2.983780 3.806508 3.478266 4.491647 22 H 4.161269 3.846947 4.929981 3.396205 4.301091 23 H 4.215568 3.490232 4.505384 2.991661 3.813881 16 17 18 19 20 16 C 0.000000 17 H 1.089406 0.000000 18 C 2.536674 3.506777 0.000000 19 C 1.507827 2.197688 1.539411 0.000000 20 H 3.306154 4.168695 1.107112 2.190803 0.000000 21 H 3.270389 4.210456 1.110158 2.179999 1.767441 22 H 2.152089 2.467330 2.191549 1.107339 2.322536 23 H 2.130844 2.581188 2.179371 1.110076 2.900002 21 22 23 21 H 0.000000 22 H 2.907703 0.000000 23 H 2.285747 1.767410 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 -2.348965 -0.002926 0.381491 2 6 0 -0.628501 -0.684949 -0.996722 3 6 0 -0.631049 0.708954 -0.984513 4 1 0 -2.107332 -0.067431 1.459095 5 1 0 -0.364420 -1.384887 -1.769395 6 1 0 -0.359308 1.424241 -1.741444 7 1 0 -3.375143 -0.001004 0.035473 8 8 0 -1.689347 -1.156342 -0.222134 9 8 0 -1.686548 1.167503 -0.204390 10 6 0 1.078763 -1.352693 0.082759 11 1 0 0.914929 -2.425052 -0.019029 12 6 0 2.016954 -0.696156 -0.711601 13 1 0 2.610564 -1.235993 -1.441767 14 6 0 2.018506 0.709668 -0.693769 15 1 0 2.615053 1.265939 -1.409472 16 6 0 1.082099 1.350601 0.114894 17 1 0 0.920472 2.425017 0.035446 18 6 0 0.699335 -0.785957 1.427649 19 6 0 0.695078 0.753359 1.444201 20 1 0 -0.285900 -1.183161 1.739481 21 1 0 1.426868 -1.165580 2.175333 22 1 0 -0.295207 1.139305 1.754976 23 1 0 1.413267 1.119905 2.207166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9026728 1.1066265 1.0328308 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 384.1577282068 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.015894 -0.001539 -0.000289 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.386767326222E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-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 0.016433976 -0.001499952 -0.001465592 2 6 0.010790459 -0.010849300 -0.004699422 3 6 0.013436744 0.009431717 -0.005331307 4 1 -0.005420606 0.005184190 -0.003553537 5 1 -0.000414905 -0.000273362 -0.000688355 6 1 -0.000483708 0.000100735 -0.000417917 7 1 -0.007057336 0.001067560 0.001787692 8 8 -0.009917054 -0.005994527 0.003910194 9 8 -0.016230038 0.002515682 0.011399030 10 6 -0.001542238 0.000217707 -0.001000336 11 1 0.000360669 -0.000095694 -0.000256765 12 6 -0.000039100 0.002549730 0.000124882 13 1 0.000125518 0.000062036 0.000179569 14 6 0.000056685 -0.002273364 -0.000023020 15 1 0.000080002 -0.000102109 0.000144423 16 6 -0.001172233 -0.000312406 -0.000935079 17 1 0.000350268 0.000091618 -0.000099986 18 6 0.000784165 -0.000547585 0.000224163 19 6 0.000820044 0.000666708 0.000133262 20 1 -0.000622941 -0.000241631 0.000191979 21 1 0.000068047 0.000102565 0.000093211 22 1 -0.000508518 0.000212706 0.000275013 23 1 0.000102099 -0.000013022 0.000007897 ------------------------------------------------------------------- Cartesian Forces: Max 0.016433976 RMS 0.004698043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014281905 RMS 0.002149751 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13050 0.00096 0.00113 0.00221 0.00312 Eigenvalues --- 0.01081 0.01211 0.01391 0.01707 0.02207 Eigenvalues --- 0.02249 0.02387 0.02578 0.02956 0.03084 Eigenvalues --- 0.03121 0.03261 0.03301 0.03889 0.03949 Eigenvalues --- 0.04629 0.04691 0.04785 0.05956 0.06261 Eigenvalues --- 0.06620 0.06633 0.07164 0.07368 0.07743 Eigenvalues --- 0.08369 0.09569 0.09863 0.10290 0.10433 Eigenvalues --- 0.10671 0.11820 0.12945 0.15040 0.15270 Eigenvalues --- 0.16267 0.23796 0.24476 0.24493 0.25109 Eigenvalues --- 0.25171 0.26434 0.26508 0.26809 0.26997 Eigenvalues --- 0.27125 0.27612 0.30047 0.31862 0.32762 Eigenvalues --- 0.34303 0.35385 0.37619 0.42790 0.43127 Eigenvalues --- 0.48604 0.56439 0.62842 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.57935 0.57372 -0.16046 0.15317 -0.15158 R18 D8 D10 D29 D17 1 -0.15078 0.14829 -0.14815 0.10980 -0.10890 RFO step: Lambda0=1.787236403D-04 Lambda=-3.24397906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01756854 RMS(Int)= 0.00081132 Iteration 2 RMS(Cart)= 0.00074543 RMS(Int)= 0.00048817 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00048817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09050 -0.00437 0.00000 -0.01933 -0.01933 2.07117 R2 2.04647 0.00564 0.00000 0.05121 0.05121 2.09769 R3 2.75785 0.00394 0.00000 -0.02677 -0.02627 2.73158 R4 2.77214 -0.00370 0.00000 -0.03754 -0.03711 2.73503 R5 2.63420 0.01061 0.00000 0.01936 0.01893 2.65313 R6 2.03238 0.00051 0.00000 -0.00220 -0.00220 2.03018 R7 2.63723 0.01096 0.00000 0.02711 0.02690 2.66413 R8 4.02024 -0.00133 0.00000 0.02308 0.02310 4.04334 R9 2.03391 0.00019 0.00000 -0.00487 -0.00487 2.02904 R10 2.62729 0.01428 0.00000 0.03965 0.03948 2.66677 R11 4.03326 -0.00122 0.00000 0.02601 0.02607 4.05934 R12 2.05898 0.00007 0.00000 -0.00016 -0.00016 2.05883 R13 2.63361 0.00080 0.00000 -0.00402 -0.00396 2.62965 R14 2.84959 0.00041 0.00000 -0.00051 -0.00062 2.84897 R15 2.05010 -0.00006 0.00000 0.00077 0.00077 2.05088 R16 2.65684 -0.00085 0.00000 -0.00033 -0.00019 2.65665 R17 2.05063 -0.00009 0.00000 0.00035 0.00035 2.05097 R18 2.63316 0.00069 0.00000 -0.00448 -0.00440 2.62876 R19 2.05868 0.00005 0.00000 0.00002 0.00002 2.05870 R20 2.84938 0.00019 0.00000 -0.00132 -0.00143 2.84795 R21 2.90906 0.00082 0.00000 0.00307 0.00278 2.91184 R22 2.09214 0.00069 0.00000 0.00168 0.00168 2.09382 R23 2.09789 0.00007 0.00000 0.00091 0.00091 2.09881 R24 2.09257 0.00059 0.00000 0.00131 0.00131 2.09387 R25 2.09774 0.00006 0.00000 0.00094 0.00094 2.09867 A1 2.11569 -0.00458 0.00000 -0.04783 -0.04891 2.06678 A2 1.83185 0.00437 0.00000 0.08135 0.08140 1.91325 A3 1.91446 -0.00395 0.00000 -0.02285 -0.02559 1.88887 A4 1.87291 0.00094 0.00000 -0.02118 -0.02157 1.85134 A5 1.87430 -0.00094 0.00000 -0.02464 -0.02519 1.84911 A6 1.83516 0.00610 0.00000 0.05328 0.05209 1.88725 A7 2.28833 0.00061 0.00000 0.00896 0.00921 2.29753 A8 1.90871 -0.00178 0.00000 0.00271 0.00205 1.91075 A9 1.88692 -0.00118 0.00000 -0.00624 -0.00614 1.88078 A10 1.94505 0.00091 0.00000 -0.00810 -0.00775 1.93731 A11 1.53401 0.00041 0.00000 -0.00741 -0.00756 1.52645 A12 1.79505 0.00179 0.00000 0.00853 0.00886 1.80391 A13 2.28887 0.00039 0.00000 0.01139 0.01172 2.30059 A14 1.91358 -0.00169 0.00000 -0.00400 -0.00459 1.90899 A15 1.87933 -0.00076 0.00000 -0.00025 -0.00028 1.87906 A16 1.94669 0.00079 0.00000 -0.00852 -0.00808 1.93861 A17 1.53060 0.00021 0.00000 -0.00902 -0.00917 1.52142 A18 1.79382 0.00203 0.00000 0.01330 0.01336 1.80719 A19 1.88198 -0.00161 0.00000 -0.03171 -0.03247 1.84951 A20 1.87944 -0.00099 0.00000 -0.03014 -0.03123 1.84821 A21 1.71211 -0.00065 0.00000 -0.00641 -0.00638 1.70574 A22 1.67414 -0.00019 0.00000 -0.00262 -0.00278 1.67136 A23 1.70384 0.00127 0.00000 0.00128 0.00142 1.70526 A24 2.10788 0.00060 0.00000 0.00030 0.00037 2.10824 A25 1.99916 0.00016 0.00000 0.00419 0.00404 2.00320 A26 2.09519 -0.00093 0.00000 -0.00120 -0.00115 2.09405 A27 2.11479 -0.00025 0.00000 -0.00046 -0.00041 2.11439 A28 2.05394 0.00062 0.00000 0.00393 0.00383 2.05777 A29 2.10075 -0.00029 0.00000 -0.00319 -0.00313 2.09762 A30 2.09998 -0.00026 0.00000 -0.00261 -0.00256 2.09742 A31 2.05619 0.00047 0.00000 0.00204 0.00194 2.05813 A32 2.11345 -0.00014 0.00000 0.00080 0.00084 2.11429 A33 1.67316 -0.00025 0.00000 -0.00539 -0.00554 1.66762 A34 1.71110 -0.00048 0.00000 -0.00332 -0.00331 1.70779 A35 1.70018 0.00112 0.00000 -0.00043 -0.00027 1.69990 A36 2.10717 0.00057 0.00000 0.00099 0.00105 2.10823 A37 2.09663 -0.00076 0.00000 0.00049 0.00053 2.09717 A38 2.00078 0.00003 0.00000 0.00240 0.00225 2.00303 A39 1.96719 0.00025 0.00000 0.00131 0.00133 1.96852 A40 1.91802 -0.00005 0.00000 0.00259 0.00258 1.92059 A41 1.88310 -0.00002 0.00000 -0.00187 -0.00189 1.88121 A42 1.93185 0.00012 0.00000 0.00287 0.00280 1.93466 A43 1.91400 -0.00037 0.00000 -0.00480 -0.00475 1.90924 A44 1.84504 0.00004 0.00000 -0.00039 -0.00038 1.84466 A45 1.96696 0.00026 0.00000 0.00145 0.00147 1.96843 A46 1.91656 0.00002 0.00000 0.00298 0.00296 1.91952 A47 1.88503 -0.00013 0.00000 -0.00237 -0.00238 1.88265 A48 1.93264 0.00005 0.00000 0.00234 0.00228 1.93492 A49 1.91323 -0.00024 0.00000 -0.00335 -0.00331 1.90992 A50 1.84482 0.00002 0.00000 -0.00139 -0.00138 1.84344 D1 -1.92072 -0.00020 0.00000 0.04900 0.04664 -1.87408 D2 2.09038 0.00201 0.00000 0.06849 0.06830 2.15868 D3 0.09859 -0.00015 0.00000 0.08103 0.08301 0.18160 D4 1.86391 0.00628 0.00000 0.02472 0.02269 1.88660 D5 -2.08844 -0.00354 0.00000 -0.07524 -0.07478 -2.16322 D6 -0.09762 -0.00005 0.00000 -0.08531 -0.08703 -0.18465 D7 -0.01330 0.00013 0.00000 0.00280 0.00274 -0.01056 D8 2.53547 -0.00080 0.00000 -0.00353 -0.00321 2.53226 D9 -1.80841 0.00037 0.00000 0.00992 0.01001 -1.79840 D10 -2.54719 0.00052 0.00000 -0.00091 -0.00096 -2.54815 D11 0.00158 -0.00041 0.00000 -0.00723 -0.00690 -0.00532 D12 1.94088 0.00076 0.00000 0.00622 0.00632 1.94720 D13 1.79379 -0.00010 0.00000 -0.00903 -0.00919 1.78460 D14 -1.94063 -0.00103 0.00000 -0.01536 -0.01513 -1.95576 D15 -0.00132 0.00013 0.00000 -0.00191 -0.00191 -0.00323 D16 -0.06462 0.00074 0.00000 -0.04555 -0.04486 -0.10949 D17 -2.72575 0.00094 0.00000 -0.05406 -0.05334 -2.77910 D18 1.93756 -0.00046 0.00000 -0.04734 -0.04662 1.89094 D19 3.13136 -0.00031 0.00000 0.00421 0.00400 3.13537 D20 -1.01734 0.00012 0.00000 0.00255 0.00242 -1.01492 D21 1.10235 -0.00063 0.00000 0.00100 0.00091 1.10326 D22 -0.83294 0.00021 0.00000 0.00928 0.00937 -0.82357 D23 1.30154 0.00065 0.00000 0.00762 0.00778 1.30933 D24 -2.86195 -0.00010 0.00000 0.00606 0.00628 -2.85567 D25 1.11345 0.00133 0.00000 -0.00032 0.00005 1.11351 D26 -3.03525 0.00177 0.00000 -0.00198 -0.00153 -3.03678 D27 -0.91556 0.00102 0.00000 -0.00353 -0.00304 -0.91859 D28 0.06176 0.00009 0.00000 0.05698 0.05588 0.11764 D29 2.73397 -0.00059 0.00000 0.05897 0.05828 2.79225 D30 -1.93320 0.00065 0.00000 0.05233 0.05150 -1.88170 D31 1.01844 -0.00026 0.00000 0.00162 0.00178 1.02022 D32 -3.13142 0.00017 0.00000 0.00069 0.00092 -3.13051 D33 -1.10178 0.00035 0.00000 0.00236 0.00246 -1.09931 D34 -1.29777 -0.00057 0.00000 -0.00701 -0.00716 -1.30493 D35 0.83555 -0.00015 0.00000 -0.00794 -0.00802 0.82753 D36 2.86519 0.00003 0.00000 -0.00627 -0.00647 2.85872 D37 3.03818 -0.00153 0.00000 0.00318 0.00271 3.04089 D38 -1.11169 -0.00110 0.00000 0.00225 0.00185 -1.10983 D39 0.91796 -0.00092 0.00000 0.00392 0.00340 0.92136 D40 -1.80848 0.00070 0.00000 0.00489 0.00493 -1.80355 D41 1.15664 0.00117 0.00000 0.00638 0.00646 1.16310 D42 -0.00914 -0.00006 0.00000 -0.00432 -0.00432 -0.01346 D43 2.95599 0.00042 0.00000 -0.00283 -0.00279 2.95319 D44 2.68818 -0.00046 0.00000 0.00527 0.00524 2.69341 D45 -0.62988 0.00001 0.00000 0.00676 0.00676 -0.62312 D46 -1.16391 -0.00049 0.00000 -0.00402 -0.00389 -1.16780 D47 0.99974 -0.00018 0.00000 0.00259 0.00267 1.00241 D48 3.00341 -0.00016 0.00000 0.00246 0.00253 3.00594 D49 -2.95379 -0.00042 0.00000 0.00155 0.00162 -2.95217 D50 -0.79014 -0.00012 0.00000 0.00816 0.00817 -0.78196 D51 1.21354 -0.00010 0.00000 0.00803 0.00803 1.22157 D52 0.60584 -0.00017 0.00000 -0.00663 -0.00659 0.59925 D53 2.76949 0.00014 0.00000 -0.00002 -0.00003 2.76946 D54 -1.51002 0.00015 0.00000 -0.00015 -0.00017 -1.51019 D55 -2.96842 -0.00042 0.00000 -0.00094 -0.00098 -2.96939 D56 -0.00114 0.00007 0.00000 0.00059 0.00059 -0.00056 D57 -0.00180 0.00006 0.00000 0.00081 0.00081 -0.00099 D58 2.96547 0.00054 0.00000 0.00235 0.00237 2.96784 D59 -1.15461 -0.00103 0.00000 -0.00420 -0.00430 -1.15891 D60 -2.95196 -0.00043 0.00000 0.00293 0.00289 -2.94907 D61 0.62732 -0.00003 0.00000 -0.00791 -0.00791 0.61941 D62 1.81125 -0.00055 0.00000 -0.00301 -0.00308 1.80817 D63 0.01390 0.00004 0.00000 0.00412 0.00411 0.01801 D64 -2.69000 0.00045 0.00000 -0.00672 -0.00669 -2.69669 D65 1.17380 0.00033 0.00000 0.00199 0.00188 1.17568 D66 -0.98962 0.00007 0.00000 -0.00431 -0.00437 -0.99399 D67 -2.99332 0.00010 0.00000 -0.00293 -0.00298 -2.99630 D68 -0.59290 0.00011 0.00000 0.00851 0.00847 -0.58443 D69 -2.75631 -0.00015 0.00000 0.00221 0.00222 -2.75410 D70 1.52317 -0.00011 0.00000 0.00359 0.00361 1.52678 D71 2.96110 0.00035 0.00000 -0.00140 -0.00146 2.95964 D72 0.79768 0.00009 0.00000 -0.00770 -0.00771 0.78997 D73 -1.20602 0.00013 0.00000 -0.00632 -0.00632 -1.21234 D74 -0.00808 -0.00002 0.00000 -0.00156 -0.00156 -0.00964 D75 2.14643 0.00023 0.00000 0.00514 0.00512 2.15155 D76 -2.10801 0.00014 0.00000 0.00282 0.00279 -2.10523 D77 -2.16407 -0.00023 0.00000 -0.00806 -0.00803 -2.17211 D78 -0.00957 0.00002 0.00000 -0.00136 -0.00135 -0.01092 D79 2.01918 -0.00007 0.00000 -0.00368 -0.00369 2.01549 D80 2.09010 -0.00014 0.00000 -0.00641 -0.00637 2.08374 D81 -2.03857 0.00011 0.00000 0.00030 0.00031 -2.03826 D82 -0.00983 0.00002 0.00000 -0.00202 -0.00202 -0.01185 Item Value Threshold Converged? Maximum Force 0.014282 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.122586 0.001800 NO RMS Displacement 0.017668 0.001200 NO Predicted change in Energy=-1.634639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387049 1.095336 -0.356529 2 6 0 0.427971 0.395181 -1.545556 3 6 0 0.426699 1.799153 -1.548117 4 1 0 -1.267690 1.115427 0.732781 5 1 0 0.782336 -0.319629 -2.265035 6 1 0 0.786178 2.514041 -2.264069 7 1 0 -2.415054 1.091617 -0.775334 8 8 0 -0.731209 -0.074777 -0.895192 9 8 0 -0.738648 2.267477 -0.904606 10 6 0 2.012242 -0.253737 -0.262173 11 1 0 1.861523 -1.326894 -0.374382 12 6 0 3.028302 0.399078 -0.953452 13 1 0 3.700563 -0.145006 -1.609093 14 6 0 3.028488 1.804912 -0.949863 15 1 0 3.701654 2.351993 -1.602156 16 6 0 2.012755 2.454686 -0.256191 17 1 0 1.860315 3.527763 -0.366164 18 6 0 1.481733 0.327708 1.023663 19 6 0 1.475087 1.868573 1.023905 20 1 0 0.469041 -0.071017 1.231360 21 1 0 2.124449 -0.038413 1.852154 22 1 0 0.456860 2.258761 1.220620 23 1 0 2.104565 2.240602 1.859800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279978 0.000000 3 C 2.281430 1.403975 0.000000 4 H 1.096014 2.929990 2.922487 0.000000 5 H 3.217258 1.074327 2.264881 3.904983 0.000000 6 H 3.220924 2.265864 1.073722 3.893020 2.833673 7 H 1.110048 3.026724 3.028756 1.895105 3.799228 8 O 1.445492 1.409798 2.297537 2.086790 2.056025 9 O 1.447317 2.297239 1.411194 2.070783 3.295038 10 C 3.658425 2.139645 2.895160 3.690867 2.351269 11 H 4.052251 2.528293 3.634356 4.121009 2.398707 12 C 4.509591 2.666895 3.013664 4.670341 2.698361 13 H 5.384344 3.317484 3.808104 5.635300 2.996131 14 C 4.511376 3.017430 2.669690 4.665172 3.359844 15 H 5.387548 3.814357 3.321729 5.628091 4.012404 16 C 3.662863 2.900959 2.148108 3.678723 3.639534 17 H 4.057360 3.640831 2.537786 4.100178 4.423819 18 C 3.274766 2.777743 3.145203 2.874794 3.423994 19 C 3.270370 3.141571 2.778350 2.859162 4.010643 20 H 2.706814 2.816078 3.350346 2.161588 3.519196 21 H 4.300498 3.822366 4.221474 3.753791 4.339538 22 H 2.690903 3.335491 2.806787 2.125858 4.347853 23 H 4.291284 4.220544 3.824134 3.729383 5.031633 6 7 8 9 10 6 H 0.000000 7 H 3.806246 0.000000 8 O 3.298222 2.051872 0.000000 9 O 2.057676 2.051754 2.342285 0.000000 10 C 3.629244 4.655562 2.821216 3.786375 0.000000 11 H 4.413623 4.929409 2.925970 4.467834 1.089483 12 C 3.349314 5.490124 3.789704 4.205141 1.391550 13 H 3.999145 6.294853 4.489453 5.101272 2.162509 14 C 2.694060 5.492850 4.203753 3.795699 2.396604 15 H 2.994059 6.299706 5.102870 4.495554 3.382233 16 C 2.353633 4.661862 3.786270 2.832968 2.708429 17 H 2.404880 4.937713 4.469246 2.938171 3.785979 18 C 4.009119 4.359461 2.956537 3.522928 1.507612 19 C 3.420818 4.355929 3.511023 2.962921 2.539041 20 H 4.359028 3.700884 2.441892 3.389605 2.155342 21 H 5.024867 5.365422 3.962829 4.595017 2.128223 22 H 3.509513 3.686997 3.366537 2.438422 3.306136 23 H 4.338111 5.356403 4.581765 3.965668 3.276128 11 12 13 14 15 11 H 0.000000 12 C 2.162331 0.000000 13 H 2.510666 1.085278 0.000000 14 C 3.391342 1.405838 2.165283 0.000000 15 H 4.292753 2.165202 2.497009 1.085328 0.000000 16 C 3.786448 2.396462 3.381928 1.391079 2.162070 17 H 4.854665 3.390836 4.291925 2.161840 2.510108 18 C 2.199200 2.511166 3.475352 2.910222 3.990077 19 C 3.509352 2.912358 3.992483 2.512542 3.476707 20 H 2.468733 3.397677 4.303068 3.850664 4.934530 21 H 2.585880 2.979895 3.804699 3.473677 4.487080 22 H 4.168218 3.846729 4.930212 3.395622 4.301796 23 H 4.216357 3.486959 4.502394 2.989592 3.814216 16 17 18 19 20 16 C 0.000000 17 H 1.089416 0.000000 18 C 2.538513 3.509316 0.000000 19 C 1.507071 2.198546 1.540880 0.000000 20 H 3.312860 4.175996 1.108000 2.194807 0.000000 21 H 3.266978 4.208125 1.110642 2.178133 1.768283 22 H 2.154105 2.469400 2.195023 1.108030 2.329835 23 H 2.128774 2.582897 2.178579 1.110571 2.900596 21 22 23 21 H 0.000000 22 H 2.908041 0.000000 23 H 2.279115 1.767431 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 -2.300094 -0.000668 0.402083 2 6 0 -0.638981 -0.702652 -0.992987 3 6 0 -0.638941 0.701321 -0.995309 4 1 0 -2.052916 0.019087 1.469678 5 1 0 -0.372871 -1.417729 -1.749312 6 1 0 -0.365704 1.415934 -1.748667 7 1 0 -3.370365 -0.003149 0.107600 8 8 0 -1.713787 -1.171421 -0.210314 9 8 0 -1.719610 1.170841 -0.218668 10 6 0 1.085012 -1.353594 0.094306 11 1 0 0.920872 -2.426560 0.000627 12 6 0 2.013079 -0.701799 -0.712085 13 1 0 2.602594 -1.246521 -1.442550 14 6 0 2.015294 0.704033 -0.708473 15 1 0 2.607348 1.250474 -1.435667 16 6 0 1.089323 1.354825 0.100320 17 1 0 0.926189 2.428094 0.009171 18 6 0 0.710718 -0.771788 1.433820 19 6 0 0.705908 0.769084 1.434921 20 1 0 -0.270818 -1.169407 1.759628 21 1 0 1.446350 -1.138787 2.180601 22 1 0 -0.281520 1.160385 1.750517 23 1 0 1.430112 1.140248 2.190654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8906095 1.1031843 1.0287134 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 383.6523686851 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005554 -0.003113 -0.000253 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.438341324775E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.017908362 0.001545665 -0.001330451 2 6 0.004424646 -0.000477871 -0.002461491 3 6 0.002799452 0.000800654 -0.002229071 4 1 -0.002002637 -0.001331713 0.000902133 5 1 -0.000102001 0.000566090 -0.000499067 6 1 -0.000185812 -0.000530598 -0.000580067 7 1 0.001703500 -0.000196092 0.005788283 8 8 0.004975614 0.001583198 0.000921627 9 8 0.006553825 -0.001943322 -0.000454134 10 6 -0.000446915 0.000205500 -0.000208706 11 1 0.000231924 -0.000070505 0.000014155 12 6 -0.000086034 -0.000027674 -0.000019678 13 1 0.000034183 -0.000015546 0.000018166 14 6 -0.000114283 -0.000048008 0.000041584 15 1 0.000027068 0.000023577 -0.000008128 16 6 -0.000570086 -0.000066721 -0.000342921 17 1 0.000219213 0.000064823 -0.000025346 18 6 0.000357086 -0.000148812 0.000154004 19 6 0.000428425 0.000119351 0.000227309 20 1 -0.000064407 0.000098494 -0.000026069 21 1 -0.000095494 -0.000096010 0.000041784 22 1 -0.000162926 -0.000096076 0.000063725 23 1 -0.000015981 0.000041597 0.000012359 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908362 RMS 0.002650883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009748526 RMS 0.001547565 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13085 -0.00404 0.00110 0.00222 0.00312 Eigenvalues --- 0.01081 0.01212 0.01390 0.01707 0.02204 Eigenvalues --- 0.02251 0.02389 0.02567 0.02956 0.03084 Eigenvalues --- 0.03122 0.03267 0.03301 0.03889 0.03934 Eigenvalues --- 0.04672 0.04691 0.05297 0.05956 0.06302 Eigenvalues --- 0.06620 0.06635 0.07164 0.07408 0.07763 Eigenvalues --- 0.08371 0.09571 0.09869 0.10290 0.10434 Eigenvalues --- 0.10674 0.11910 0.12947 0.15193 0.15680 Eigenvalues --- 0.20235 0.23856 0.24476 0.24491 0.25109 Eigenvalues --- 0.25169 0.26432 0.26492 0.26821 0.26994 Eigenvalues --- 0.27121 0.27612 0.30244 0.31824 0.32796 Eigenvalues --- 0.34303 0.35482 0.37765 0.42951 0.43148 Eigenvalues --- 0.48604 0.56476 0.62808 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.57929 0.57430 -0.16331 0.15325 -0.15165 R18 D8 D10 D29 D17 1 -0.15074 0.14742 -0.14712 0.11052 -0.10966 RFO step: Lambda0=2.208942834D-08 Lambda=-4.14802035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04741405 RMS(Int)= 0.01069106 Iteration 2 RMS(Cart)= 0.01425386 RMS(Int)= 0.00199154 Iteration 3 RMS(Cart)= 0.00029550 RMS(Int)= 0.00197311 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00197311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07117 0.00065 0.00000 0.00655 0.00655 2.07771 R2 2.09769 -0.00376 0.00000 -0.05068 -0.05068 2.04701 R3 2.73158 0.00558 0.00000 0.03354 0.03291 2.76450 R4 2.73503 0.00603 0.00000 0.02889 0.02837 2.76340 R5 2.65313 -0.00227 0.00000 -0.01982 -0.02023 2.63290 R6 2.03018 -0.00008 0.00000 0.00122 0.00122 2.03140 R7 2.66413 0.00388 0.00000 -0.00261 -0.00243 2.66170 R8 4.04334 -0.00002 0.00000 -0.02144 -0.02178 4.02157 R9 2.02904 -0.00003 0.00000 -0.00157 -0.00157 2.02747 R10 2.66677 0.00255 0.00000 -0.00815 -0.00786 2.65891 R11 4.05934 -0.00004 0.00000 0.02949 0.02912 4.08846 R12 2.05883 0.00004 0.00000 0.00037 0.00037 2.05920 R13 2.62965 -0.00006 0.00000 0.00210 0.00259 2.63224 R14 2.84897 -0.00008 0.00000 -0.00019 -0.00017 2.84881 R15 2.05088 0.00002 0.00000 0.00003 0.00003 2.05091 R16 2.65665 0.00005 0.00000 0.00156 0.00264 2.65929 R17 2.05097 0.00003 0.00000 0.00029 0.00029 2.05127 R18 2.62876 -0.00001 0.00000 -0.00059 -0.00007 2.62868 R19 2.05870 0.00004 0.00000 -0.00055 -0.00055 2.05814 R20 2.84795 0.00003 0.00000 -0.00142 -0.00140 2.84656 R21 2.91184 -0.00027 0.00000 0.00230 0.00236 2.91420 R22 2.09382 0.00002 0.00000 -0.00262 -0.00262 2.09120 R23 2.09881 0.00001 0.00000 0.00161 0.00161 2.10042 R24 2.09387 0.00013 0.00000 -0.00137 -0.00137 2.09250 R25 2.09867 0.00001 0.00000 0.00154 0.00154 2.10021 A1 2.06678 -0.00354 0.00000 -0.07162 -0.07217 1.99461 A2 1.91325 0.00034 0.00000 0.04360 0.04231 1.95556 A3 1.88887 0.00279 0.00000 0.01597 0.01567 1.90453 A4 1.85134 0.00443 0.00000 0.04687 0.05248 1.90381 A5 1.84911 0.00482 0.00000 0.05994 0.06534 1.91445 A6 1.88725 -0.00975 0.00000 -0.10323 -0.10883 1.77842 A7 2.29753 0.00012 0.00000 0.01129 0.01121 2.30874 A8 1.91075 -0.00133 0.00000 -0.01855 -0.02239 1.88837 A9 1.88078 0.00029 0.00000 0.00478 0.00500 1.88578 A10 1.93731 0.00088 0.00000 -0.02029 -0.01884 1.91847 A11 1.52645 -0.00019 0.00000 -0.00296 -0.00281 1.52364 A12 1.80391 0.00078 0.00000 0.05523 0.05813 1.86203 A13 2.30059 0.00013 0.00000 0.01931 0.01945 2.32004 A14 1.90899 -0.00110 0.00000 -0.01787 -0.02121 1.88777 A15 1.87906 0.00017 0.00000 0.00036 0.00061 1.87967 A16 1.93861 0.00079 0.00000 -0.01456 -0.01276 1.92585 A17 1.52142 -0.00014 0.00000 -0.01279 -0.01260 1.50882 A18 1.80719 0.00053 0.00000 0.04369 0.04659 1.85378 A19 1.84951 0.00614 0.00000 0.04144 0.02946 1.87897 A20 1.84821 0.00645 0.00000 0.04477 0.03346 1.88167 A21 1.70574 0.00020 0.00000 -0.00263 -0.00249 1.70325 A22 1.67136 -0.00043 0.00000 -0.00441 -0.00488 1.66648 A23 1.70526 0.00033 0.00000 0.01611 0.01631 1.72157 A24 2.10824 0.00003 0.00000 -0.00513 -0.00474 2.10351 A25 2.00320 -0.00018 0.00000 0.00546 0.00530 2.00850 A26 2.09405 0.00012 0.00000 -0.00393 -0.00417 2.08988 A27 2.11439 0.00007 0.00000 0.00011 0.00013 2.11452 A28 2.05777 -0.00015 0.00000 -0.00025 -0.00029 2.05749 A29 2.09762 0.00007 0.00000 0.00004 0.00006 2.09768 A30 2.09742 0.00004 0.00000 -0.00063 -0.00061 2.09681 A31 2.05813 -0.00008 0.00000 0.00039 0.00037 2.05850 A32 2.11429 0.00004 0.00000 0.00027 0.00028 2.11458 A33 1.66762 -0.00041 0.00000 -0.01699 -0.01738 1.65024 A34 1.70779 0.00015 0.00000 0.00032 0.00050 1.70829 A35 1.69990 0.00037 0.00000 0.00536 0.00546 1.70536 A36 2.10823 0.00004 0.00000 -0.00147 -0.00114 2.10709 A37 2.09717 0.00005 0.00000 0.00082 0.00057 2.09774 A38 2.00303 -0.00013 0.00000 0.00555 0.00542 2.00845 A39 1.96852 -0.00003 0.00000 -0.00046 -0.00022 1.96830 A40 1.92059 0.00007 0.00000 0.00621 0.00612 1.92671 A41 1.88121 -0.00001 0.00000 -0.00364 -0.00373 1.87748 A42 1.93466 -0.00020 0.00000 0.00466 0.00444 1.93910 A43 1.90924 0.00020 0.00000 -0.00484 -0.00480 1.90445 A44 1.84466 -0.00002 0.00000 -0.00243 -0.00237 1.84229 A45 1.96843 -0.00006 0.00000 0.00075 0.00101 1.96943 A46 1.91952 0.00009 0.00000 0.00556 0.00547 1.92498 A47 1.88265 0.00003 0.00000 -0.00229 -0.00237 1.88027 A48 1.93492 -0.00021 0.00000 0.00335 0.00311 1.93803 A49 1.90992 0.00017 0.00000 -0.00396 -0.00390 1.90602 A50 1.84344 -0.00001 0.00000 -0.00398 -0.00393 1.83951 D1 -1.87408 -0.00019 0.00000 0.25888 0.25936 -1.61472 D2 2.15868 0.00095 0.00000 0.28726 0.28351 2.44220 D3 0.18160 -0.00227 0.00000 0.24296 0.23731 0.41891 D4 1.88660 -0.00110 0.00000 -0.23329 -0.23241 1.65418 D5 -2.16322 -0.00061 0.00000 -0.27249 -0.26844 -2.43166 D6 -0.18465 0.00236 0.00000 -0.23675 -0.23150 -0.41615 D7 -0.01056 -0.00006 0.00000 -0.01874 -0.01877 -0.02933 D8 2.53226 -0.00025 0.00000 -0.05323 -0.05544 2.47682 D9 -1.79840 -0.00008 0.00000 -0.01078 -0.01128 -1.80968 D10 -2.54815 0.00044 0.00000 0.04556 0.04752 -2.50063 D11 -0.00532 0.00024 0.00000 0.01108 0.01085 0.00552 D12 1.94720 0.00041 0.00000 0.05352 0.05501 2.00221 D13 1.78460 0.00003 0.00000 -0.01229 -0.01179 1.77281 D14 -1.95576 -0.00017 0.00000 -0.04677 -0.04847 -2.00422 D15 -0.00323 0.00000 0.00000 -0.00433 -0.00430 -0.00754 D16 -0.10949 0.00053 0.00000 -0.16362 -0.16707 -0.27656 D17 -2.77910 0.00101 0.00000 -0.12515 -0.12827 -2.90737 D18 1.89094 0.00069 0.00000 -0.13852 -0.14224 1.74870 D19 3.13537 -0.00024 0.00000 0.00693 0.00646 -3.14136 D20 -1.01492 -0.00026 0.00000 0.00012 0.00001 -1.01491 D21 1.10326 -0.00016 0.00000 -0.00165 -0.00209 1.10118 D22 -0.82357 -0.00011 0.00000 0.01906 0.01864 -0.80493 D23 1.30933 -0.00013 0.00000 0.01226 0.01220 1.32152 D24 -2.85567 -0.00003 0.00000 0.01048 0.01009 -2.84558 D25 1.11351 0.00078 0.00000 -0.00011 0.00134 1.11484 D26 -3.03678 0.00076 0.00000 -0.00691 -0.00511 -3.04189 D27 -0.91859 0.00086 0.00000 -0.00869 -0.00721 -0.92581 D28 0.11764 -0.00088 0.00000 0.14661 0.15030 0.26794 D29 2.79225 -0.00113 0.00000 0.13267 0.13534 2.92759 D30 -1.88170 -0.00087 0.00000 0.13210 0.13593 -1.74576 D31 1.02022 0.00022 0.00000 0.00770 0.00788 1.02810 D32 -3.13051 0.00020 0.00000 0.00244 0.00302 -3.12749 D33 -1.09931 0.00018 0.00000 0.00941 0.00993 -1.08938 D34 -1.30493 0.00010 0.00000 -0.00815 -0.00826 -1.31319 D35 0.82753 0.00008 0.00000 -0.01340 -0.01313 0.81440 D36 2.85872 0.00006 0.00000 -0.00643 -0.00621 2.85251 D37 3.04089 -0.00070 0.00000 0.00817 0.00640 3.04729 D38 -1.10983 -0.00072 0.00000 0.00291 0.00153 -1.10830 D39 0.92136 -0.00074 0.00000 0.00988 0.00844 0.92980 D40 -1.80355 0.00003 0.00000 0.00728 0.00725 -1.79630 D41 1.16310 0.00001 0.00000 0.00665 0.00664 1.16974 D42 -0.01346 0.00000 0.00000 0.00015 0.00014 -0.01332 D43 2.95319 -0.00002 0.00000 -0.00048 -0.00047 2.95272 D44 2.69341 -0.00012 0.00000 -0.00807 -0.00799 2.68542 D45 -0.62312 -0.00015 0.00000 -0.00870 -0.00860 -0.63172 D46 -1.16780 0.00044 0.00000 0.00750 0.00801 -1.15979 D47 1.00241 0.00021 0.00000 0.01797 0.01835 1.02076 D48 3.00594 0.00021 0.00000 0.01633 0.01666 3.02260 D49 -2.95217 0.00009 0.00000 0.00109 0.00122 -2.95094 D50 -0.78196 -0.00014 0.00000 0.01156 0.01156 -0.77040 D51 1.22157 -0.00014 0.00000 0.00992 0.00987 1.23145 D52 0.59925 0.00016 0.00000 0.01120 0.01118 0.61043 D53 2.76946 -0.00007 0.00000 0.02167 0.02152 2.79098 D54 -1.51019 -0.00006 0.00000 0.02003 0.01983 -1.49036 D55 -2.96939 0.00002 0.00000 0.00513 0.00511 -2.96428 D56 -0.00056 -0.00001 0.00000 0.00537 0.00539 0.00483 D57 -0.00099 0.00000 0.00000 0.00452 0.00452 0.00352 D58 2.96784 -0.00003 0.00000 0.00476 0.00479 2.97264 D59 -1.15891 -0.00005 0.00000 -0.00049 -0.00044 -1.15935 D60 -2.94907 0.00002 0.00000 0.01021 0.01014 -2.93893 D61 0.61941 0.00014 0.00000 -0.00443 -0.00454 0.61487 D62 1.80817 -0.00008 0.00000 -0.00034 -0.00025 1.80792 D63 0.01801 -0.00001 0.00000 0.01036 0.01033 0.02834 D64 -2.69669 0.00012 0.00000 -0.00428 -0.00435 -2.70104 D65 1.17568 -0.00041 0.00000 -0.00943 -0.00989 1.16579 D66 -0.99399 -0.00016 0.00000 -0.01855 -0.01888 -1.01287 D67 -2.99630 -0.00022 0.00000 -0.01548 -0.01576 -3.01206 D68 -0.58443 -0.00017 0.00000 0.00714 0.00715 -0.57728 D69 -2.75410 0.00008 0.00000 -0.00198 -0.00184 -2.75594 D70 1.52678 0.00002 0.00000 0.00109 0.00128 1.52806 D71 2.95964 -0.00009 0.00000 -0.00509 -0.00528 2.95436 D72 0.78997 0.00016 0.00000 -0.01422 -0.01427 0.77570 D73 -1.21234 0.00010 0.00000 -0.01115 -0.01115 -1.22349 D74 -0.00964 0.00003 0.00000 -0.01033 -0.01032 -0.01996 D75 2.15155 -0.00005 0.00000 0.00008 0.00002 2.15157 D76 -2.10523 -0.00008 0.00000 -0.00519 -0.00529 -2.11052 D77 -2.17211 0.00011 0.00000 -0.02170 -0.02163 -2.19374 D78 -0.01092 0.00003 0.00000 -0.01129 -0.01129 -0.02221 D79 2.01549 0.00000 0.00000 -0.01656 -0.01661 1.99888 D80 2.08374 0.00013 0.00000 -0.01855 -0.01844 2.06530 D81 -2.03826 0.00005 0.00000 -0.00814 -0.00810 -2.04636 D82 -0.01185 0.00002 0.00000 -0.01341 -0.01341 -0.02527 Item Value Threshold Converged? Maximum Force 0.009749 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.494468 0.001800 NO RMS Displacement 0.058480 0.001200 NO Predicted change in Energy=-2.527344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375821 1.094763 -0.333767 2 6 0 0.450247 0.394944 -1.578648 3 6 0 0.446836 1.788177 -1.588367 4 1 0 -1.096586 1.133345 0.728961 5 1 0 0.814247 -0.332294 -2.281634 6 1 0 0.823197 2.515010 -2.282027 7 1 0 -2.443975 1.086422 -0.513673 8 8 0 -0.766268 -0.043973 -1.020662 9 8 0 -0.767706 2.227675 -1.030271 10 6 0 1.993932 -0.251423 -0.264059 11 1 0 1.845971 -1.324236 -0.384837 12 6 0 3.024060 0.400871 -0.937544 13 1 0 3.705392 -0.143324 -1.583690 14 6 0 3.027582 1.808086 -0.930462 15 1 0 3.709837 2.354632 -1.573961 16 6 0 2.005935 2.459053 -0.246745 17 1 0 1.852751 3.530955 -0.364004 18 6 0 1.455367 0.327380 1.019514 19 6 0 1.448097 1.869491 1.022220 20 1 0 0.446944 -0.076165 1.231242 21 1 0 2.101467 -0.035042 1.848139 22 1 0 0.430404 2.261928 1.213049 23 1 0 2.069202 2.236563 1.867595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.318188 0.000000 3 C 2.318819 1.393271 0.000000 4 H 1.099478 2.874540 2.860238 0.000000 5 H 3.259920 1.074971 2.260975 3.855264 0.000000 6 H 3.263203 2.264622 1.072892 3.828917 2.847318 7 H 1.083230 3.160511 3.162944 1.833521 3.969188 8 O 1.462908 1.408512 2.269512 2.134564 2.042354 9 O 1.462330 2.267824 1.407033 2.097764 3.259130 10 C 3.629368 2.128121 2.882233 3.529160 2.338547 11 H 4.029157 2.515713 3.618449 3.992353 2.376182 12 C 4.494996 2.652464 2.998378 4.504828 2.688379 13 H 5.377164 3.299353 3.787995 5.480623 2.980194 14 C 4.500537 3.009945 2.663359 4.496411 3.362401 15 H 5.384169 3.803331 3.311836 5.467787 4.013081 16 C 3.647620 2.907692 2.163519 3.512141 3.654109 17 H 4.044704 3.643754 2.552046 3.954959 4.436270 18 C 3.230460 2.786625 3.154696 2.691925 3.426920 19 C 3.226983 3.151905 2.797195 2.665206 4.020581 20 H 2.672602 2.849112 3.380232 2.024274 3.541301 21 H 4.257782 3.828092 4.227470 3.584024 4.335934 22 H 2.649031 3.358511 2.841239 1.959526 4.369226 23 H 4.244749 4.229559 3.844060 3.540592 5.038854 6 7 8 9 10 6 H 0.000000 7 H 3.980245 0.000000 8 O 3.265859 2.085553 0.000000 9 O 2.044609 2.092656 2.271669 0.000000 10 C 3.618835 4.641891 2.869527 3.789413 0.000000 11 H 4.402863 4.922551 2.977774 4.456901 1.089681 12 C 3.334819 5.527120 3.817248 4.209906 1.392923 13 H 3.982646 6.361755 4.508061 5.092791 2.163841 14 C 2.680631 5.534658 4.222743 3.819716 2.398771 15 H 2.976537 6.371968 5.108324 4.512218 3.384036 16 C 2.354649 4.664447 3.814341 2.891459 2.710558 17 H 2.402278 4.945705 4.480020 3.001541 3.786332 18 C 4.010677 4.258130 3.039060 3.571385 1.507523 19 C 3.424214 4.256805 3.569051 3.041512 2.539828 20 H 4.381645 3.571240 2.558123 3.449274 2.158660 21 H 5.019463 5.243747 4.056354 4.651590 2.125974 22 H 3.526173 3.553230 3.426174 2.543448 3.308081 23 H 4.341593 5.230873 4.645726 4.055337 3.277147 11 12 13 14 15 11 H 0.000000 12 C 2.160873 0.000000 13 H 2.507837 1.085296 0.000000 14 C 3.391953 1.407237 2.166595 0.000000 15 H 4.292095 2.166218 2.497979 1.085484 0.000000 16 C 3.789186 2.397894 3.383481 1.391039 2.162334 17 H 4.855240 3.390920 4.291881 2.160875 2.509283 18 C 2.202864 2.509238 3.472873 2.909769 3.989799 19 C 3.512549 2.912246 3.992189 2.512271 3.477209 20 H 2.475211 3.401870 4.306488 3.857856 4.942106 21 H 2.591038 2.966686 3.789690 3.460554 4.473049 22 H 4.173444 3.849108 4.932802 3.397932 4.304730 23 H 4.219309 3.485731 4.500261 2.988513 3.814437 16 17 18 19 20 16 C 0.000000 17 H 1.089123 0.000000 18 C 2.539796 3.512112 0.000000 19 C 1.506332 2.201323 1.542130 0.000000 20 H 3.322985 4.187173 1.106614 2.198084 0.000000 21 H 3.258554 4.203781 1.111492 2.176300 1.766267 22 H 2.156885 2.473985 2.197835 1.107304 2.338222 23 H 2.126956 2.588888 2.177387 1.111384 2.895751 21 22 23 21 H 0.000000 22 H 2.910646 0.000000 23 H 2.271917 1.764861 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 -2.265489 0.018901 0.496754 2 6 0 -0.637175 -0.717246 -0.979959 3 6 0 -0.633949 0.675594 -1.014455 4 1 0 -1.839018 0.073468 1.508681 5 1 0 -0.380074 -1.459447 -1.713851 6 1 0 -0.354975 1.387258 -1.767320 7 1 0 -3.348368 0.016256 0.469263 8 8 0 -1.765378 -1.136468 -0.248305 9 8 0 -1.755156 1.134613 -0.298957 10 6 0 1.072682 -1.353575 0.115656 11 1 0 0.903037 -2.427053 0.036466 12 6 0 2.001302 -0.721469 -0.707958 13 1 0 2.581621 -1.282294 -1.433611 14 6 0 2.013840 0.685582 -0.727055 15 1 0 2.601689 1.215338 -1.470068 16 6 0 1.102517 1.356607 0.081775 17 1 0 0.940471 2.427557 -0.032230 18 6 0 0.723755 -0.748352 1.451538 19 6 0 0.725765 0.793585 1.427174 20 1 0 -0.247044 -1.139880 1.810492 21 1 0 1.478126 -1.101764 2.187364 22 1 0 -0.252603 1.197610 1.752261 23 1 0 1.461927 1.170028 2.169825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8869039 1.0912879 1.0303506 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 383.3695603484 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009121 -0.004389 0.002144 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.115521494979E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.011622431 0.000565001 -0.014690748 2 6 0.002428487 -0.008209970 -0.003273174 3 6 0.000347972 0.007744903 -0.002451063 4 1 0.002070011 -0.002599605 -0.001387497 5 1 0.000138145 0.000304004 -0.000772881 6 1 0.000309177 -0.000082186 -0.000792534 7 1 -0.003895130 0.000075740 -0.004788807 8 8 -0.006748597 -0.006016754 0.016124096 9 8 -0.006113081 0.008492977 0.012205854 10 6 -0.000217542 0.000568084 -0.001058579 11 1 0.000063121 -0.000055505 0.000562423 12 6 -0.000170535 0.000874202 0.000413691 13 1 -0.000123581 0.000083454 0.000045172 14 6 -0.000480097 -0.000992706 0.000737325 15 1 -0.000026049 -0.000036602 0.000061279 16 6 -0.000595305 -0.000669595 -0.001440947 17 1 0.000147380 -0.000022542 0.000380874 18 6 0.001283967 0.000074838 0.000232064 19 6 0.001224309 0.000061996 0.000445389 20 1 -0.000472814 0.000169045 -0.000275093 21 1 -0.000207648 -0.000174711 0.000046392 22 1 -0.000543312 -0.000207943 -0.000285606 23 1 -0.000041307 0.000053875 -0.000037630 ------------------------------------------------------------------- Cartesian Forces: Max 0.016124096 RMS 0.004110663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013985708 RMS 0.002118537 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13093 0.00102 0.00221 0.00311 0.00593 Eigenvalues --- 0.01081 0.01211 0.01391 0.01707 0.02208 Eigenvalues --- 0.02250 0.02387 0.02573 0.02956 0.03084 Eigenvalues --- 0.03120 0.03269 0.03300 0.03887 0.03936 Eigenvalues --- 0.04671 0.04690 0.05233 0.05950 0.06305 Eigenvalues --- 0.06619 0.06635 0.07163 0.07405 0.07758 Eigenvalues --- 0.08403 0.09568 0.09844 0.10290 0.10433 Eigenvalues --- 0.10667 0.11870 0.12891 0.15133 0.15542 Eigenvalues --- 0.20906 0.23846 0.24476 0.24494 0.25109 Eigenvalues --- 0.25169 0.26353 0.26443 0.26825 0.26979 Eigenvalues --- 0.27122 0.27610 0.30266 0.31287 0.32804 Eigenvalues --- 0.34297 0.35480 0.37732 0.42601 0.42914 Eigenvalues --- 0.48599 0.56444 0.62820 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.57973 0.57300 -0.16439 0.15364 -0.15146 R18 D8 D10 D9 D29 1 -0.15041 0.14877 -0.14795 0.10584 0.10550 RFO step: Lambda0=3.068508490D-05 Lambda=-5.78623970D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03646355 RMS(Int)= 0.00205991 Iteration 2 RMS(Cart)= 0.00240907 RMS(Int)= 0.00090237 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00090236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 -0.00091 0.00000 0.00209 0.00209 2.07981 R2 2.04701 0.00464 0.00000 0.02118 0.02118 2.06818 R3 2.76450 -0.00637 0.00000 -0.02235 -0.02249 2.74201 R4 2.76340 -0.00344 0.00000 -0.01649 -0.01655 2.74686 R5 2.63290 0.01121 0.00000 0.01800 0.01768 2.65058 R6 2.03140 0.00035 0.00000 -0.00144 -0.00144 2.02996 R7 2.66170 0.00444 0.00000 0.00866 0.00869 2.67040 R8 4.02157 -0.00041 0.00000 0.00702 0.00691 4.02848 R9 2.02747 0.00057 0.00000 0.00014 0.00014 2.02761 R10 2.65891 0.00403 0.00000 0.00870 0.00874 2.66765 R11 4.08846 -0.00053 0.00000 -0.00560 -0.00575 4.08270 R12 2.05920 -0.00002 0.00000 0.00006 0.00006 2.05926 R13 2.63224 -0.00034 0.00000 -0.00277 -0.00253 2.62971 R14 2.84881 -0.00019 0.00000 0.00009 0.00007 2.84887 R15 2.05091 -0.00015 0.00000 -0.00011 -0.00011 2.05080 R16 2.65929 -0.00049 0.00000 -0.00271 -0.00219 2.65710 R17 2.05127 -0.00007 0.00000 0.00007 0.00007 2.05134 R18 2.62868 -0.00039 0.00000 -0.00210 -0.00185 2.62683 R19 2.05814 -0.00008 0.00000 0.00021 0.00021 2.05835 R20 2.84656 -0.00011 0.00000 0.00039 0.00035 2.84691 R21 2.91420 -0.00002 0.00000 -0.00155 -0.00163 2.91258 R22 2.09120 0.00032 0.00000 0.00195 0.00195 2.09315 R23 2.10042 -0.00003 0.00000 -0.00107 -0.00107 2.09934 R24 2.09250 0.00038 0.00000 0.00175 0.00175 2.09425 R25 2.10021 -0.00003 0.00000 -0.00110 -0.00110 2.09911 A1 1.99461 0.00342 0.00000 0.05147 0.05112 2.04572 A2 1.95556 -0.00659 0.00000 -0.05890 -0.05880 1.89676 A3 1.90453 -0.00252 0.00000 -0.01574 -0.01484 1.88969 A4 1.90381 -0.00344 0.00000 -0.01876 -0.01668 1.88713 A5 1.91445 -0.00380 0.00000 -0.02978 -0.02782 1.88663 A6 1.77842 0.01399 0.00000 0.07314 0.06987 1.84829 A7 2.30874 0.00023 0.00000 -0.00733 -0.00716 2.30158 A8 1.88837 0.00028 0.00000 0.01288 0.01103 1.89940 A9 1.88578 -0.00104 0.00000 -0.00190 -0.00183 1.88396 A10 1.91847 0.00005 0.00000 0.01091 0.01172 1.93018 A11 1.52364 0.00038 0.00000 0.00485 0.00487 1.52851 A12 1.86203 -0.00020 0.00000 -0.03600 -0.03463 1.82740 A13 2.32004 0.00014 0.00000 -0.01079 -0.01064 2.30940 A14 1.88777 0.00086 0.00000 0.01633 0.01456 1.90234 A15 1.87967 -0.00149 0.00000 -0.00375 -0.00358 1.87609 A16 1.92585 -0.00027 0.00000 0.00824 0.00913 1.93498 A17 1.50882 0.00053 0.00000 0.00577 0.00572 1.51454 A18 1.85378 -0.00034 0.00000 -0.03197 -0.03067 1.82311 A19 1.87897 -0.00627 0.00000 -0.00457 -0.01030 1.86867 A20 1.88167 -0.00723 0.00000 -0.00915 -0.01471 1.86696 A21 1.70325 -0.00070 0.00000 0.00149 0.00156 1.70481 A22 1.66648 0.00036 0.00000 0.00384 0.00359 1.67008 A23 1.72157 0.00075 0.00000 -0.00642 -0.00629 1.71528 A24 2.10351 0.00049 0.00000 0.00266 0.00286 2.10637 A25 2.00850 -0.00001 0.00000 -0.00401 -0.00412 2.00438 A26 2.08988 -0.00066 0.00000 0.00175 0.00167 2.09155 A27 2.11452 -0.00015 0.00000 0.00020 0.00022 2.11474 A28 2.05749 0.00031 0.00000 -0.00005 -0.00010 2.05738 A29 2.09768 -0.00010 0.00000 -0.00020 -0.00017 2.09751 A30 2.09681 -0.00020 0.00000 -0.00034 -0.00031 2.09649 A31 2.05850 0.00055 0.00000 0.00068 0.00064 2.05914 A32 2.11458 -0.00029 0.00000 -0.00040 -0.00038 2.11420 A33 1.65024 0.00049 0.00000 0.00808 0.00785 1.65809 A34 1.70829 -0.00090 0.00000 -0.00138 -0.00128 1.70701 A35 1.70536 0.00088 0.00000 -0.00371 -0.00362 1.70174 A36 2.10709 0.00046 0.00000 0.00093 0.00113 2.10822 A37 2.09774 -0.00077 0.00000 0.00055 0.00047 2.09821 A38 2.00845 0.00013 0.00000 -0.00278 -0.00289 2.00556 A39 1.96830 0.00027 0.00000 -0.00001 0.00011 1.96841 A40 1.92671 -0.00014 0.00000 -0.00369 -0.00374 1.92297 A41 1.87748 -0.00004 0.00000 0.00239 0.00234 1.87983 A42 1.93910 0.00006 0.00000 -0.00348 -0.00360 1.93550 A43 1.90445 -0.00027 0.00000 0.00361 0.00364 1.90809 A44 1.84229 0.00010 0.00000 0.00163 0.00165 1.84394 A45 1.96943 0.00022 0.00000 -0.00080 -0.00069 1.96874 A46 1.92498 -0.00017 0.00000 -0.00351 -0.00356 1.92142 A47 1.88027 0.00003 0.00000 0.00216 0.00212 1.88239 A48 1.93803 0.00011 0.00000 -0.00297 -0.00310 1.93494 A49 1.90602 -0.00037 0.00000 0.00271 0.00275 1.90877 A50 1.83951 0.00016 0.00000 0.00294 0.00297 1.84247 D1 -1.61472 -0.00365 0.00000 -0.15889 -0.15780 -1.77252 D2 2.44220 -0.00053 0.00000 -0.16785 -0.16920 2.27299 D3 0.41891 -0.00166 0.00000 -0.16220 -0.16460 0.25431 D4 1.65418 0.00044 0.00000 0.12432 0.12439 1.77857 D5 -2.43166 0.00040 0.00000 0.15806 0.15959 -2.27207 D6 -0.41615 0.00191 0.00000 0.16105 0.16310 -0.25305 D7 -0.02933 -0.00023 0.00000 -0.00038 -0.00034 -0.02967 D8 2.47682 0.00115 0.00000 0.03162 0.03081 2.50763 D9 -1.80968 0.00044 0.00000 0.00064 0.00047 -1.80921 D10 -2.50063 -0.00123 0.00000 -0.03577 -0.03487 -2.53550 D11 0.00552 0.00015 0.00000 -0.00377 -0.00372 0.00180 D12 2.00221 -0.00057 0.00000 -0.03474 -0.03406 1.96815 D13 1.77281 -0.00060 0.00000 0.00076 0.00099 1.77379 D14 -2.00422 0.00078 0.00000 0.03276 0.03214 -1.97209 D15 -0.00754 0.00007 0.00000 0.00178 0.00180 -0.00574 D16 -0.27656 0.00318 0.00000 0.11554 0.11441 -0.16215 D17 -2.90737 0.00237 0.00000 0.09647 0.09558 -2.81179 D18 1.74870 0.00201 0.00000 0.10126 0.09998 1.84868 D19 -3.14136 -0.00028 0.00000 -0.00365 -0.00396 3.13786 D20 -1.01491 0.00017 0.00000 0.00021 0.00008 -1.01483 D21 1.10118 -0.00028 0.00000 0.00161 0.00135 1.10253 D22 -0.80493 -0.00013 0.00000 -0.01007 -0.01018 -0.81511 D23 1.32152 0.00031 0.00000 -0.00621 -0.00614 1.31538 D24 -2.84558 -0.00013 0.00000 -0.00481 -0.00486 -2.85044 D25 1.11484 0.00002 0.00000 0.00069 0.00144 1.11629 D26 -3.04189 0.00046 0.00000 0.00454 0.00548 -3.03641 D27 -0.92581 0.00002 0.00000 0.00594 0.00676 -0.91905 D28 0.26794 -0.00377 0.00000 -0.11039 -0.10903 0.15891 D29 2.92759 -0.00267 0.00000 -0.09454 -0.09342 2.83418 D30 -1.74576 -0.00230 0.00000 -0.09784 -0.09630 -1.84207 D31 1.02810 -0.00038 0.00000 -0.00395 -0.00383 1.02427 D32 -3.12749 0.00003 0.00000 -0.00153 -0.00123 -3.12872 D33 -1.08938 0.00015 0.00000 -0.00553 -0.00529 -1.09468 D34 -1.31319 -0.00041 0.00000 0.00624 0.00619 -1.30700 D35 0.81440 0.00000 0.00000 0.00867 0.00879 0.82319 D36 2.85251 0.00013 0.00000 0.00466 0.00473 2.85723 D37 3.04729 -0.00026 0.00000 -0.00271 -0.00364 3.04365 D38 -1.10830 0.00015 0.00000 -0.00028 -0.00104 -1.10934 D39 0.92980 0.00027 0.00000 -0.00429 -0.00510 0.92470 D40 -1.79630 0.00060 0.00000 -0.00094 -0.00094 -1.79724 D41 1.16974 0.00100 0.00000 -0.00129 -0.00126 1.16848 D42 -0.01332 0.00010 0.00000 0.00381 0.00382 -0.00950 D43 2.95272 0.00051 0.00000 0.00346 0.00349 2.95621 D44 2.68542 -0.00034 0.00000 0.00385 0.00387 2.68930 D45 -0.63172 0.00006 0.00000 0.00351 0.00355 -0.62817 D46 -1.15979 -0.00083 0.00000 -0.00424 -0.00400 -1.16378 D47 1.02076 -0.00065 0.00000 -0.01168 -0.01151 1.00925 D48 3.02260 -0.00063 0.00000 -0.01034 -0.01019 3.01241 D49 -2.95094 -0.00042 0.00000 -0.00159 -0.00150 -2.95244 D50 -0.77040 -0.00024 0.00000 -0.00902 -0.00901 -0.77941 D51 1.23145 -0.00022 0.00000 -0.00769 -0.00770 1.22375 D52 0.61043 -0.00013 0.00000 -0.00317 -0.00316 0.60727 D53 2.79098 0.00005 0.00000 -0.01060 -0.01067 2.78031 D54 -1.49036 0.00007 0.00000 -0.00927 -0.00936 -1.49972 D55 -2.96428 -0.00045 0.00000 -0.00167 -0.00168 -2.96596 D56 0.00483 -0.00004 0.00000 -0.00205 -0.00205 0.00279 D57 0.00352 -0.00006 0.00000 -0.00197 -0.00197 0.00156 D58 2.97264 0.00035 0.00000 -0.00236 -0.00233 2.97031 D59 -1.15935 -0.00118 0.00000 -0.00042 -0.00043 -1.15978 D60 -2.93893 -0.00051 0.00000 -0.00404 -0.00407 -2.94300 D61 0.61487 0.00000 0.00000 0.00026 0.00022 0.61509 D62 1.80792 -0.00075 0.00000 -0.00081 -0.00079 1.80713 D63 0.02834 -0.00009 0.00000 -0.00442 -0.00442 0.02391 D64 -2.70104 0.00042 0.00000 -0.00012 -0.00014 -2.70118 D65 1.16579 0.00102 0.00000 0.00773 0.00747 1.17326 D66 -1.01287 0.00084 0.00000 0.01494 0.01477 -0.99810 D67 -3.01206 0.00072 0.00000 0.01208 0.01193 -3.00013 D68 -0.57728 0.00009 0.00000 0.00033 0.00031 -0.57696 D69 -2.75594 -0.00010 0.00000 0.00754 0.00761 -2.74833 D70 1.52806 -0.00021 0.00000 0.00468 0.00477 1.53283 D71 2.95436 0.00049 0.00000 0.00360 0.00350 2.95786 D72 0.77570 0.00030 0.00000 0.01082 0.01080 0.78650 D73 -1.22349 0.00018 0.00000 0.00796 0.00796 -1.21553 D74 -0.01996 0.00005 0.00000 0.00145 0.00145 -0.01851 D75 2.15157 0.00009 0.00000 -0.00610 -0.00614 2.14543 D76 -2.11052 0.00012 0.00000 -0.00261 -0.00267 -2.11319 D77 -2.19374 -0.00002 0.00000 0.00904 0.00907 -2.18467 D78 -0.02221 0.00001 0.00000 0.00149 0.00149 -0.02073 D79 1.99888 0.00005 0.00000 0.00498 0.00495 2.00384 D80 2.06530 -0.00001 0.00000 0.00690 0.00696 2.07225 D81 -2.04636 0.00002 0.00000 -0.00065 -0.00063 -2.04699 D82 -0.02527 0.00006 0.00000 0.00284 0.00284 -0.02243 Item Value Threshold Converged? Maximum Force 0.013986 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.305540 0.001800 NO RMS Displacement 0.036700 0.001200 NO Predicted change in Energy=-3.543678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398050 1.097009 -0.358910 2 6 0 0.438721 0.392857 -1.557371 3 6 0 0.434617 1.795453 -1.565933 4 1 0 -1.199301 1.107722 0.723529 5 1 0 0.793804 -0.327458 -2.270805 6 1 0 0.803563 2.514620 -2.271574 7 1 0 -2.445734 1.093675 -0.675358 8 8 0 -0.747525 -0.062895 -0.939312 9 8 0 -0.750787 2.255234 -0.952578 10 6 0 2.005195 -0.251399 -0.262931 11 1 0 1.855976 -1.324821 -0.376829 12 6 0 3.026596 0.400199 -0.947520 13 1 0 3.700889 -0.143902 -1.600990 14 6 0 3.029495 1.806258 -0.941402 15 1 0 3.705598 2.352431 -1.591735 16 6 0 2.014761 2.457512 -0.249702 17 1 0 1.862011 3.530013 -0.363006 18 6 0 1.475763 0.328636 1.023924 19 6 0 1.467973 1.869885 1.025178 20 1 0 0.465043 -0.071717 1.236157 21 1 0 2.122306 -0.036420 1.850283 22 1 0 0.448321 2.259270 1.217161 23 1 0 2.091878 2.240677 1.866094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303447 0.000000 3 C 2.302910 1.402628 0.000000 4 H 1.100586 2.897698 2.895565 0.000000 5 H 3.238622 1.074209 2.265526 3.872756 0.000000 6 H 3.242685 2.268276 1.072964 3.868006 2.842095 7 H 1.094436 3.096639 3.095486 1.873679 3.880680 8 O 1.451008 1.413113 2.289884 2.083142 2.053914 9 O 1.453574 2.291103 1.411660 2.080212 3.285389 10 C 3.661897 2.131779 2.890352 3.617887 2.346233 11 H 4.056385 2.520457 3.629096 4.057434 2.389578 12 C 4.517688 2.658772 3.007911 4.599044 2.695539 13 H 5.392755 3.306320 3.798798 5.566131 2.988895 14 C 4.521669 3.014835 2.668998 4.598116 3.364279 15 H 5.398442 3.809672 3.318164 5.564871 4.015157 16 C 3.675619 2.908041 2.160473 3.619297 3.651253 17 H 4.067865 3.646095 2.548173 4.052120 4.434055 18 C 3.280462 2.782565 3.153236 2.802353 3.427939 19 C 3.275230 3.148099 2.790560 2.790383 4.018249 20 H 2.716850 2.832017 3.367337 2.103308 3.531610 21 H 4.307912 3.825028 4.227835 3.689406 4.339699 22 H 2.691457 3.343892 2.821511 2.069878 4.356194 23 H 4.293975 4.226994 3.837128 3.663455 5.039270 6 7 8 9 10 6 H 0.000000 7 H 3.889077 0.000000 8 O 3.290043 2.071530 0.000000 9 O 2.055003 2.073382 2.318169 0.000000 10 C 3.623455 4.667985 2.840861 3.788701 0.000000 11 H 4.408961 4.943981 2.947382 4.465813 1.089713 12 C 3.341523 5.522805 3.802435 4.208302 1.391583 13 H 3.988975 6.337931 4.498085 5.098403 2.162715 14 C 2.688105 5.527810 4.214216 3.806867 2.396553 15 H 2.985012 6.345321 5.107814 4.503036 3.381867 16 C 2.357590 4.683722 3.802399 2.860631 2.708960 17 H 2.407066 4.958827 4.477811 2.966373 3.785445 18 C 4.011320 4.341772 2.991755 3.546247 1.507559 19 C 3.424281 4.337214 3.535999 2.997150 2.539228 20 H 4.371260 3.672145 2.490595 3.418114 2.156761 21 H 5.023604 5.340690 4.002308 4.621944 2.127347 22 H 3.516059 3.649081 3.387162 2.479040 3.304237 23 H 4.342246 5.325834 4.608574 4.003232 3.278827 11 12 13 14 15 11 H 0.000000 12 C 2.161419 0.000000 13 H 2.509352 1.085237 0.000000 14 C 3.391098 1.406076 2.165398 0.000000 15 H 4.291769 2.165010 2.496355 1.085520 0.000000 16 C 3.787798 2.396518 3.381769 1.390060 2.161256 17 H 4.854857 3.390229 4.290889 2.160762 2.509042 18 C 2.200134 2.509342 3.473421 2.908601 3.988682 19 C 3.510315 2.912185 3.992244 2.511939 3.476788 20 H 2.471171 3.398927 4.304105 3.852917 4.937071 21 H 2.586684 2.972554 3.796678 3.465828 4.478941 22 H 4.167493 3.845711 4.929139 3.395154 4.302143 23 H 4.218901 3.489625 4.505087 2.991635 3.817481 16 17 18 19 20 16 C 0.000000 17 H 1.089233 0.000000 18 C 2.538652 3.510210 0.000000 19 C 1.506519 2.199624 1.541269 0.000000 20 H 3.317590 4.181064 1.107647 2.195495 0.000000 21 H 3.262085 4.205454 1.110924 2.177831 1.767744 22 H 2.155161 2.471888 2.195524 1.108228 2.331124 23 H 2.128275 2.585365 2.178245 1.110803 2.896650 21 22 23 21 H 0.000000 22 H 2.910887 0.000000 23 H 2.277356 1.767127 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 -2.303021 0.007938 0.431957 2 6 0 -0.637038 -0.708949 -0.988058 3 6 0 -0.637538 0.693598 -1.003114 4 1 0 -1.967376 0.022833 1.480008 5 1 0 -0.378554 -1.433925 -1.737404 6 1 0 -0.359517 1.408059 -1.753783 7 1 0 -3.382587 0.007288 0.252160 8 8 0 -1.735966 -1.157174 -0.221025 9 8 0 -1.733185 1.160863 -0.245483 10 6 0 1.080027 -1.353437 0.098589 11 1 0 0.913891 -2.426773 0.010144 12 6 0 2.007606 -0.709023 -0.714327 13 1 0 2.590933 -1.258773 -1.445931 14 6 0 2.015942 0.697027 -0.715738 15 1 0 2.605094 1.237538 -1.449974 16 6 0 1.100222 1.355447 0.096792 17 1 0 0.937799 2.428012 -0.001460 18 6 0 0.721529 -0.765419 1.439651 19 6 0 0.719092 0.775838 1.434100 20 1 0 -0.255056 -1.160802 1.781462 21 1 0 1.467270 -1.129229 2.178343 22 1 0 -0.266314 1.170121 1.752978 23 1 0 1.446692 1.148019 2.186406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8888048 1.0952477 1.0259681 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 383.3171972830 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006435 0.002316 -0.000991 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.459295696930E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 0.000422665 0.000724674 -0.001661807 2 6 0.000318632 0.000212806 -0.001118555 3 6 -0.000259613 0.000014381 -0.000761243 4 1 -0.002097197 -0.000252362 -0.000024649 5 1 -0.000154760 0.000422747 -0.000486677 6 1 -0.000123911 -0.000345975 -0.000489246 7 1 -0.000860284 0.000005892 0.000171026 8 8 0.001583437 -0.001295550 0.002539657 9 8 0.001892789 0.000526383 0.002339031 10 6 -0.000587761 -0.000118602 -0.000194187 11 1 0.000107207 -0.000063702 0.000155159 12 6 0.000237382 0.000024100 -0.000164972 13 1 0.000008573 -0.000012442 0.000003050 14 6 0.000184070 -0.000036334 -0.000055522 15 1 0.000041816 0.000021715 0.000008802 16 6 -0.000865450 0.000081505 -0.000480701 17 1 0.000169922 0.000051567 0.000157944 18 6 0.000265394 -0.000026877 0.000155583 19 6 0.000209911 0.000090973 0.000234221 20 1 -0.000212534 0.000161837 -0.000199289 21 1 -0.000131602 -0.000098483 0.000039956 22 1 -0.000115367 -0.000153426 -0.000145067 23 1 -0.000033318 0.000065172 -0.000022513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539657 RMS 0.000697134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627677 RMS 0.000322764 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13072 0.00105 0.00219 0.00311 0.00425 Eigenvalues --- 0.01081 0.01210 0.01391 0.01708 0.02208 Eigenvalues --- 0.02254 0.02389 0.02572 0.02956 0.03083 Eigenvalues --- 0.03121 0.03269 0.03301 0.03889 0.03936 Eigenvalues --- 0.04673 0.04691 0.05389 0.05955 0.06313 Eigenvalues --- 0.06619 0.06635 0.07164 0.07410 0.07774 Eigenvalues --- 0.08380 0.09573 0.09858 0.10290 0.10433 Eigenvalues --- 0.10672 0.11857 0.12934 0.15180 0.15609 Eigenvalues --- 0.21665 0.23970 0.24478 0.24580 0.25109 Eigenvalues --- 0.25170 0.26427 0.26470 0.26831 0.26990 Eigenvalues --- 0.27132 0.27611 0.30510 0.31690 0.32839 Eigenvalues --- 0.34301 0.35548 0.37837 0.42999 0.43049 Eigenvalues --- 0.48603 0.56459 0.62814 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.58057 0.57249 -0.16437 0.15362 -0.15150 R18 D8 D10 D29 D17 1 -0.15048 0.14888 -0.14757 0.10713 -0.10710 RFO step: Lambda0=2.150762976D-06 Lambda=-1.62678431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04495948 RMS(Int)= 0.00294839 Iteration 2 RMS(Cart)= 0.00332091 RMS(Int)= 0.00067966 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00067963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 -0.00041 0.00000 -0.01080 -0.01080 2.06901 R2 2.06818 0.00077 0.00000 0.01348 0.01348 2.08166 R3 2.74201 0.00099 0.00000 0.01482 0.01479 2.75680 R4 2.74686 0.00054 0.00000 0.00552 0.00544 2.75230 R5 2.65058 -0.00017 0.00000 -0.01475 -0.01472 2.63586 R6 2.02996 -0.00001 0.00000 0.00087 0.00087 2.03083 R7 2.67040 0.00070 0.00000 -0.01368 -0.01362 2.65678 R8 4.02848 -0.00035 0.00000 0.00780 0.00777 4.03625 R9 2.02761 0.00005 0.00000 0.00138 0.00138 2.02899 R10 2.66765 0.00015 0.00000 -0.01292 -0.01293 2.65472 R11 4.08270 -0.00047 0.00000 -0.01250 -0.01249 4.07021 R12 2.05926 0.00003 0.00000 -0.00006 -0.00006 2.05920 R13 2.62971 0.00029 0.00000 -0.00010 0.00008 2.62979 R14 2.84887 0.00004 0.00000 0.00139 0.00125 2.85013 R15 2.05080 0.00001 0.00000 -0.00019 -0.00019 2.05061 R16 2.65710 0.00010 0.00000 0.00154 0.00191 2.65901 R17 2.05134 0.00003 0.00000 -0.00043 -0.00043 2.05090 R18 2.62683 0.00026 0.00000 0.00089 0.00106 2.62789 R19 2.05835 0.00001 0.00000 0.00011 0.00011 2.05846 R20 2.84691 0.00003 0.00000 0.00197 0.00185 2.84876 R21 2.91258 -0.00001 0.00000 0.00061 0.00027 2.91285 R22 2.09315 0.00010 0.00000 0.00197 0.00197 2.09512 R23 2.09934 -0.00001 0.00000 -0.00174 -0.00174 2.09760 R24 2.09425 0.00003 0.00000 0.00023 0.00023 2.09448 R25 2.09911 -0.00001 0.00000 -0.00142 -0.00142 2.09769 A1 2.04572 -0.00124 0.00000 -0.01481 -0.01473 2.03100 A2 1.89676 0.00018 0.00000 0.03357 0.03436 1.93112 A3 1.88969 0.00059 0.00000 0.01773 0.01857 1.90826 A4 1.88713 0.00044 0.00000 -0.02361 -0.02304 1.86409 A5 1.88663 0.00044 0.00000 -0.01406 -0.01368 1.87294 A6 1.84829 -0.00034 0.00000 0.00250 -0.00147 1.84683 A7 2.30158 -0.00022 0.00000 -0.00835 -0.00801 2.29357 A8 1.89940 0.00009 0.00000 0.01162 0.01030 1.90970 A9 1.88396 0.00006 0.00000 -0.00057 -0.00058 1.88338 A10 1.93018 0.00012 0.00000 0.00676 0.00759 1.93778 A11 1.52851 0.00022 0.00000 0.01344 0.01332 1.54183 A12 1.82740 -0.00035 0.00000 -0.03677 -0.03619 1.79122 A13 2.30940 -0.00022 0.00000 -0.00939 -0.00901 2.30039 A14 1.90234 0.00013 0.00000 0.00570 0.00446 1.90679 A15 1.87609 0.00008 0.00000 0.00550 0.00544 1.88153 A16 1.93498 0.00013 0.00000 0.00709 0.00784 1.94282 A17 1.51454 0.00017 0.00000 0.01165 0.01157 1.52611 A18 1.82311 -0.00040 0.00000 -0.02891 -0.02813 1.79498 A19 1.86867 0.00004 0.00000 0.01182 0.00733 1.87600 A20 1.86696 0.00038 0.00000 0.01764 0.01305 1.88001 A21 1.70481 0.00009 0.00000 0.00617 0.00619 1.71099 A22 1.67008 0.00016 0.00000 0.00228 0.00207 1.67215 A23 1.71528 -0.00026 0.00000 -0.01543 -0.01521 1.70007 A24 2.10637 -0.00002 0.00000 -0.00154 -0.00138 2.10499 A25 2.00438 -0.00002 0.00000 -0.00045 -0.00063 2.00376 A26 2.09155 0.00004 0.00000 0.00482 0.00481 2.09636 A27 2.11474 0.00003 0.00000 -0.00012 -0.00006 2.11468 A28 2.05738 -0.00007 0.00000 0.00058 0.00047 2.05785 A29 2.09751 0.00003 0.00000 -0.00023 -0.00016 2.09735 A30 2.09649 0.00001 0.00000 0.00017 0.00025 2.09674 A31 2.05914 -0.00003 0.00000 -0.00029 -0.00042 2.05872 A32 2.11420 0.00001 0.00000 0.00048 0.00055 2.11475 A33 1.65809 0.00019 0.00000 0.00953 0.00930 1.66739 A34 1.70701 0.00009 0.00000 0.00813 0.00814 1.71515 A35 1.70174 -0.00024 0.00000 -0.01179 -0.01156 1.69018 A36 2.10822 -0.00002 0.00000 -0.00222 -0.00210 2.10612 A37 2.09821 0.00002 0.00000 0.00076 0.00078 2.09899 A38 2.00556 -0.00002 0.00000 -0.00105 -0.00122 2.00434 A39 1.96841 0.00002 0.00000 0.00036 0.00040 1.96880 A40 1.92297 -0.00002 0.00000 -0.00387 -0.00390 1.91907 A41 1.87983 0.00002 0.00000 0.00357 0.00355 1.88337 A42 1.93550 -0.00008 0.00000 -0.00600 -0.00610 1.92940 A43 1.90809 0.00003 0.00000 0.00400 0.00404 1.91214 A44 1.84394 0.00004 0.00000 0.00248 0.00251 1.84645 A45 1.96874 0.00003 0.00000 0.00004 0.00010 1.96885 A46 1.92142 -0.00005 0.00000 -0.00315 -0.00318 1.91824 A47 1.88239 0.00002 0.00000 0.00187 0.00184 1.88423 A48 1.93494 -0.00007 0.00000 -0.00527 -0.00537 1.92957 A49 1.90877 0.00002 0.00000 0.00391 0.00395 1.91273 A50 1.84247 0.00005 0.00000 0.00310 0.00312 1.84560 D1 -1.77252 -0.00163 0.00000 -0.19733 -0.19687 -1.96939 D2 2.27299 -0.00049 0.00000 -0.18539 -0.18550 2.08749 D3 0.25431 -0.00103 0.00000 -0.15924 -0.15856 0.09575 D4 1.77857 0.00134 0.00000 0.20894 0.20854 1.98711 D5 -2.27207 0.00048 0.00000 0.19288 0.19327 -2.07880 D6 -0.25305 0.00102 0.00000 0.16023 0.15986 -0.09319 D7 -0.02967 -0.00002 0.00000 0.01563 0.01560 -0.01407 D8 2.50763 0.00013 0.00000 0.02621 0.02604 2.53367 D9 -1.80921 -0.00023 0.00000 -0.00189 -0.00180 -1.81101 D10 -2.53550 -0.00010 0.00000 -0.00746 -0.00757 -2.54307 D11 0.00180 0.00006 0.00000 0.00313 0.00287 0.00467 D12 1.96815 -0.00031 0.00000 -0.02498 -0.02498 1.94317 D13 1.77379 0.00023 0.00000 0.02999 0.02988 1.80367 D14 -1.97209 0.00039 0.00000 0.04058 0.04032 -1.93177 D15 -0.00574 0.00003 0.00000 0.01247 0.01248 0.00673 D16 -0.16215 0.00058 0.00000 0.09760 0.09820 -0.06395 D17 -2.81179 0.00065 0.00000 0.08621 0.08649 -2.72530 D18 1.84868 0.00051 0.00000 0.08378 0.08406 1.93273 D19 3.13786 -0.00002 0.00000 -0.00750 -0.00780 3.13006 D20 -1.01483 0.00001 0.00000 -0.00733 -0.00749 -1.02232 D21 1.10253 0.00004 0.00000 -0.00500 -0.00514 1.09739 D22 -0.81511 -0.00015 0.00000 -0.01120 -0.01114 -0.82624 D23 1.31538 -0.00012 0.00000 -0.01104 -0.01082 1.30456 D24 -2.85044 -0.00009 0.00000 -0.00870 -0.00848 -2.85892 D25 1.11629 0.00002 0.00000 -0.00262 -0.00201 1.11427 D26 -3.03641 0.00005 0.00000 -0.00246 -0.00170 -3.03811 D27 -0.91905 0.00008 0.00000 -0.00012 0.00065 -0.91840 D28 0.15891 -0.00062 0.00000 -0.10150 -0.10220 0.05671 D29 2.83418 -0.00063 0.00000 -0.09945 -0.10012 2.73406 D30 -1.84207 -0.00057 0.00000 -0.09595 -0.09646 -1.93853 D31 1.02427 -0.00007 0.00000 -0.01418 -0.01399 1.01028 D32 -3.12872 -0.00003 0.00000 -0.01286 -0.01245 -3.14117 D33 -1.09468 -0.00008 0.00000 -0.01478 -0.01454 -1.10922 D34 -1.30700 0.00008 0.00000 -0.00978 -0.01009 -1.31709 D35 0.82319 0.00012 0.00000 -0.00846 -0.00855 0.81464 D36 2.85723 0.00007 0.00000 -0.01038 -0.01064 2.84660 D37 3.04365 -0.00008 0.00000 -0.01899 -0.01984 3.02381 D38 -1.10934 -0.00004 0.00000 -0.01767 -0.01831 -1.12764 D39 0.92470 -0.00009 0.00000 -0.01959 -0.02039 0.90431 D40 -1.79724 -0.00015 0.00000 -0.00882 -0.00874 -1.80598 D41 1.16848 -0.00018 0.00000 -0.00734 -0.00721 1.16127 D42 -0.00950 0.00005 0.00000 -0.00043 -0.00042 -0.00993 D43 2.95621 0.00002 0.00000 0.00105 0.00111 2.95732 D44 2.68930 0.00005 0.00000 0.00680 0.00678 2.69608 D45 -0.62817 0.00002 0.00000 0.00828 0.00832 -0.61986 D46 -1.16378 -0.00005 0.00000 -0.01084 -0.01063 -1.17441 D47 1.00925 -0.00016 0.00000 -0.02139 -0.02126 0.98800 D48 3.01241 -0.00011 0.00000 -0.01849 -0.01837 2.99404 D49 -2.95244 -0.00001 0.00000 -0.00988 -0.00979 -2.96224 D50 -0.77941 -0.00012 0.00000 -0.02043 -0.02042 -0.79983 D51 1.22375 -0.00007 0.00000 -0.01753 -0.01753 1.20622 D52 0.60727 -0.00001 0.00000 -0.01634 -0.01632 0.59095 D53 2.78031 -0.00012 0.00000 -0.02689 -0.02694 2.75336 D54 -1.49972 -0.00007 0.00000 -0.02399 -0.02405 -1.52377 D55 -2.96596 0.00001 0.00000 -0.00164 -0.00169 -2.96765 D56 0.00279 -0.00001 0.00000 0.00078 0.00078 0.00357 D57 0.00156 -0.00002 0.00000 -0.00016 -0.00016 0.00139 D58 2.97031 -0.00003 0.00000 0.00225 0.00231 2.97262 D59 -1.15978 0.00017 0.00000 0.00577 0.00561 -1.15417 D60 -2.94300 -0.00006 0.00000 -0.00936 -0.00942 -2.95242 D61 0.61509 0.00000 0.00000 -0.00210 -0.00213 0.61296 D62 1.80713 0.00015 0.00000 0.00817 0.00807 1.81521 D63 0.02391 -0.00007 0.00000 -0.00696 -0.00695 0.01696 D64 -2.70118 -0.00002 0.00000 0.00031 0.00034 -2.70084 D65 1.17326 0.00004 0.00000 -0.00237 -0.00256 1.17071 D66 -0.99810 0.00015 0.00000 0.00689 0.00678 -0.99133 D67 -3.00013 0.00010 0.00000 0.00383 0.00373 -2.99640 D68 -0.57696 -0.00004 0.00000 -0.00655 -0.00660 -0.58357 D69 -2.74833 0.00007 0.00000 0.00271 0.00273 -2.74560 D70 1.53283 0.00002 0.00000 -0.00035 -0.00032 1.53252 D71 2.95786 0.00002 0.00000 0.00061 0.00053 2.95839 D72 0.78650 0.00013 0.00000 0.00987 0.00986 0.79635 D73 -1.21553 0.00008 0.00000 0.00681 0.00681 -1.20872 D74 -0.01851 0.00003 0.00000 0.01465 0.01465 -0.00386 D75 2.14543 -0.00006 0.00000 0.00651 0.00648 2.15191 D76 -2.11319 -0.00003 0.00000 0.00957 0.00952 -2.10367 D77 -2.18467 0.00011 0.00000 0.02408 0.02410 -2.16056 D78 -0.02073 0.00002 0.00000 0.01594 0.01594 -0.00479 D79 2.00384 0.00005 0.00000 0.01899 0.01897 2.02281 D80 2.07225 0.00010 0.00000 0.02213 0.02218 2.09444 D81 -2.04699 0.00000 0.00000 0.01399 0.01401 -2.03298 D82 -0.02243 0.00003 0.00000 0.01705 0.01705 -0.00538 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.383777 0.001800 NO RMS Displacement 0.045043 0.001200 NO Predicted change in Energy=-1.047063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426190 1.086845 -0.353597 2 6 0 0.434850 0.400479 -1.537999 3 6 0 0.428806 1.795300 -1.535597 4 1 0 -1.402387 1.097573 0.740963 5 1 0 0.775039 -0.307646 -2.271308 6 1 0 0.770670 2.513722 -2.256585 7 1 0 -2.423555 1.080140 -0.821220 8 8 0 -0.709369 -0.073024 -0.872318 9 8 0 -0.716599 2.252366 -0.862806 10 6 0 2.019952 -0.251671 -0.263562 11 1 0 1.871298 -1.325603 -0.373020 12 6 0 3.035744 0.397513 -0.958795 13 1 0 3.705145 -0.149048 -1.615070 14 6 0 3.039614 1.804595 -0.957449 15 1 0 3.711431 2.348223 -1.613944 16 6 0 2.031097 2.458617 -0.258181 17 1 0 1.884952 3.532433 -0.368251 18 6 0 1.489249 0.332883 1.021500 19 6 0 1.492924 1.874293 1.023023 20 1 0 0.469472 -0.054002 1.220420 21 1 0 2.121838 -0.041024 1.853447 22 1 0 0.474436 2.265698 1.217759 23 1 0 2.122693 2.244175 1.858958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310276 0.000000 3 C 2.310853 1.394836 0.000000 4 H 1.094871 3.009161 3.003800 0.000000 5 H 3.235371 1.074668 2.254669 3.973613 0.000000 6 H 3.237828 2.257196 1.073696 3.963956 2.821410 7 H 1.101569 3.024267 3.026177 1.866414 3.776203 8 O 1.458835 1.405906 2.286048 2.110272 2.053214 9 O 1.456452 2.282807 1.404817 2.091872 3.280629 10 C 3.698057 2.135892 2.887890 3.813389 2.363046 11 H 4.085794 2.529806 3.629381 4.222530 2.416923 12 C 4.555249 2.664608 3.013741 4.803777 2.707532 13 H 5.426725 3.317039 3.810670 5.761236 3.006879 14 C 4.563245 3.015522 2.674072 4.807896 3.363939 15 H 5.438262 3.812540 3.329789 5.767222 4.013499 16 C 3.720712 2.902046 2.153862 3.826166 3.644527 17 H 4.116403 3.644207 2.549645 4.238573 4.427160 18 C 3.310459 2.769000 3.130807 3.004166 3.429717 19 C 3.322105 3.138547 2.772205 3.010926 4.016072 20 H 2.715253 2.795823 3.319217 2.249414 3.514239 21 H 4.328006 3.813497 4.209996 3.867064 4.347248 22 H 2.733355 3.327883 2.793622 2.261485 4.345808 23 H 4.339284 4.217505 3.820177 3.871796 5.038558 6 7 8 9 10 6 H 0.000000 7 H 3.783979 0.000000 8 O 3.286025 2.066600 0.000000 9 O 2.054969 2.071121 2.325421 0.000000 10 C 3.630460 4.672201 2.802087 3.757394 0.000000 11 H 4.415836 4.943101 2.911717 4.442856 1.089683 12 C 3.360529 5.503531 3.775546 4.186857 1.391626 13 H 4.014103 6.300957 4.477208 5.087683 2.162634 14 C 2.709007 5.512677 4.193754 3.783992 2.397795 15 H 3.014706 6.314626 5.094695 4.492310 3.382911 16 C 2.363331 4.696929 3.781075 2.820984 2.710316 17 H 2.417685 4.978168 4.470336 2.941296 3.787958 18 C 4.002281 4.389083 2.930056 3.478620 1.508222 19 C 3.418530 4.401217 3.497778 2.929382 2.540232 20 H 4.332838 3.718088 2.401996 3.326550 2.155287 21 H 5.024415 5.391795 3.930210 4.549109 2.129901 22 H 3.495759 3.736486 3.352527 2.397392 3.304554 23 H 4.340313 5.404323 4.566164 3.933148 3.277940 11 12 13 14 15 11 H 0.000000 12 C 2.160600 0.000000 13 H 2.507980 1.085138 0.000000 14 C 3.391852 1.407088 2.166129 0.000000 15 H 4.292200 2.165882 2.497279 1.085290 0.000000 16 C 3.789333 2.397567 3.382824 1.390621 2.161898 17 H 4.858058 3.391282 4.291965 2.160052 2.508013 18 C 2.200279 2.513442 3.477637 2.913041 3.993151 19 C 3.511615 2.913550 3.993416 2.513838 3.478503 20 H 2.474094 3.396851 4.303327 3.847483 4.930984 21 H 2.582648 2.989355 3.814334 3.485651 4.500901 22 H 4.168843 3.845491 4.928834 3.394744 4.301568 23 H 4.217611 3.490495 4.505612 2.994349 3.820466 16 17 18 19 20 16 C 0.000000 17 H 1.089291 0.000000 18 C 2.539671 3.510713 0.000000 19 C 1.507498 2.199718 1.541415 0.000000 20 H 3.307293 4.170129 1.108690 2.191971 0.000000 21 H 3.273441 4.214458 1.110005 2.180270 1.769521 22 H 2.153790 2.471760 2.191834 1.108349 2.319707 23 H 2.129942 2.583910 2.180739 1.110050 2.902152 21 22 23 21 H 0.000000 22 H 2.904996 0.000000 23 H 2.285205 1.768715 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 -2.350067 0.013449 0.376652 2 6 0 -0.630567 -0.712291 -0.984963 3 6 0 -0.626119 0.682327 -1.009221 4 1 0 -2.209952 0.044394 1.462080 5 1 0 -0.375458 -1.437138 -1.736248 6 1 0 -0.357599 1.383930 -1.776342 7 1 0 -3.391518 0.007340 0.017770 8 8 0 -1.700961 -1.162558 -0.192442 9 8 0 -1.690129 1.162571 -0.227711 10 6 0 1.076232 -1.355321 0.126516 11 1 0 0.908932 -2.429673 0.054487 12 6 0 2.017073 -0.728762 -0.685188 13 1 0 2.608891 -1.293720 -1.397998 14 6 0 2.031357 0.678001 -0.711789 15 1 0 2.633529 1.202968 -1.446400 16 6 0 1.107711 1.354372 0.077660 17 1 0 0.958550 2.427265 -0.037260 18 6 0 0.689451 -0.741932 1.448971 19 6 0 0.704541 0.799135 1.419940 20 1 0 -0.306201 -1.115481 1.762554 21 1 0 1.404151 -1.106137 2.216219 22 1 0 -0.284581 1.203617 1.713999 23 1 0 1.422304 1.178658 2.176900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998291 1.0999708 1.0262002 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 383.5351910275 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006949 0.006170 0.001542 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.508306368152E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 0.000064982 -0.000378538 -0.008744117 2 6 0.003197629 -0.005209446 -0.002844459 3 6 0.002462815 0.004553895 -0.002596876 4 1 0.001650581 -0.001227274 -0.000615224 5 1 0.000381156 -0.000330290 0.000166641 6 1 0.000225945 0.000358136 0.000080948 7 1 0.000035535 0.000244837 0.002050010 8 8 -0.004859282 0.000091659 0.006663461 9 8 -0.004367560 0.002085123 0.005028133 10 6 0.001311014 0.000372968 0.000082019 11 1 -0.000091287 0.000043880 0.000032098 12 6 -0.000740620 -0.000057088 0.000543620 13 1 -0.000040129 0.000020196 -0.000017550 14 6 -0.000731368 -0.000003623 0.000553839 15 1 -0.000048913 -0.000013341 -0.000031400 16 6 0.001166767 -0.000432490 0.000180590 17 1 -0.000130724 -0.000039512 -0.000062102 18 6 0.000072091 0.000141426 -0.000263002 19 6 0.000134349 -0.000179410 -0.000238893 20 1 0.000275598 -0.000103781 0.000016728 21 1 0.000011463 -0.000018372 -0.000003597 22 1 -0.000036696 0.000119096 0.000045515 23 1 0.000056653 -0.000038051 -0.000026381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008744117 RMS 0.002040048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005402139 RMS 0.000942923 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13039 0.00106 0.00186 0.00309 0.00559 Eigenvalues --- 0.01081 0.01200 0.01391 0.01707 0.02153 Eigenvalues --- 0.02253 0.02390 0.02554 0.02956 0.03084 Eigenvalues --- 0.03121 0.03268 0.03301 0.03888 0.03949 Eigenvalues --- 0.04673 0.04691 0.05844 0.05964 0.06329 Eigenvalues --- 0.06621 0.06635 0.07164 0.07396 0.07709 Eigenvalues --- 0.08107 0.09573 0.10289 0.10366 0.10434 Eigenvalues --- 0.10693 0.11151 0.12978 0.15243 0.15704 Eigenvalues --- 0.22132 0.24077 0.24478 0.24671 0.25109 Eigenvalues --- 0.25170 0.26429 0.26512 0.26836 0.26913 Eigenvalues --- 0.27013 0.27612 0.30597 0.31939 0.32871 Eigenvalues --- 0.34304 0.35585 0.37885 0.43094 0.43156 Eigenvalues --- 0.48604 0.56238 0.61934 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.58107 0.57079 -0.15949 0.15370 -0.15172 R18 D8 D10 D9 D17 1 -0.15097 0.15032 -0.14843 0.10518 -0.10468 RFO step: Lambda0=1.389208521D-06 Lambda=-7.16130942D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02030118 RMS(Int)= 0.00023403 Iteration 2 RMS(Cart)= 0.00024154 RMS(Int)= 0.00008385 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06901 -0.00059 0.00000 0.00636 0.00636 2.07537 R2 2.08166 -0.00090 0.00000 -0.00812 -0.00812 2.07355 R3 2.75680 -0.00245 0.00000 -0.02036 -0.02027 2.73653 R4 2.75230 -0.00063 0.00000 -0.01121 -0.01116 2.74113 R5 2.63586 0.00540 0.00000 0.01468 0.01453 2.65039 R6 2.03083 0.00022 0.00000 0.00042 0.00042 2.03125 R7 2.65678 0.00427 0.00000 0.01502 0.01503 2.67181 R8 4.03625 0.00053 0.00000 -0.04393 -0.04393 3.99232 R9 2.02899 0.00026 0.00000 -0.00316 -0.00316 2.02584 R10 2.65472 0.00441 0.00000 0.01434 0.01428 2.66900 R11 4.07021 0.00048 0.00000 0.03582 0.03578 4.10599 R12 2.05920 -0.00003 0.00000 0.00108 0.00108 2.06028 R13 2.62979 -0.00077 0.00000 0.00159 0.00159 2.63139 R14 2.85013 -0.00037 0.00000 0.00051 0.00053 2.85066 R15 2.05061 -0.00002 0.00000 0.00020 0.00020 2.05081 R16 2.65901 0.00028 0.00000 -0.00301 -0.00298 2.65603 R17 2.05090 -0.00002 0.00000 0.00057 0.00057 2.05147 R18 2.62789 -0.00064 0.00000 -0.00202 -0.00200 2.62589 R19 2.05846 -0.00002 0.00000 -0.00054 -0.00054 2.05792 R20 2.84876 -0.00030 0.00000 -0.00260 -0.00259 2.84617 R21 2.91285 -0.00017 0.00000 -0.00092 -0.00088 2.91197 R22 2.09512 -0.00021 0.00000 -0.00015 -0.00015 2.09497 R23 2.09760 0.00001 0.00000 -0.00014 -0.00014 2.09746 R24 2.09448 0.00008 0.00000 0.00010 0.00010 2.09458 R25 2.09769 0.00000 0.00000 0.00047 0.00047 2.09816 A1 2.03100 -0.00006 0.00000 0.00147 0.00155 2.03255 A2 1.93112 -0.00352 0.00000 -0.03121 -0.03123 1.89989 A3 1.90826 -0.00139 0.00000 -0.01671 -0.01672 1.89154 A4 1.86409 0.00098 0.00000 0.01961 0.01942 1.88350 A5 1.87294 0.00051 0.00000 0.01022 0.00994 1.88288 A6 1.84683 0.00408 0.00000 0.02034 0.02014 1.86696 A7 2.29357 0.00063 0.00000 0.00132 0.00121 2.29477 A8 1.90970 -0.00103 0.00000 -0.00517 -0.00527 1.90442 A9 1.88338 -0.00053 0.00000 0.00263 0.00241 1.88578 A10 1.93778 0.00048 0.00000 -0.00687 -0.00685 1.93092 A11 1.54183 -0.00024 0.00000 0.01872 0.01876 1.56059 A12 1.79122 0.00094 0.00000 -0.00464 -0.00447 1.78675 A13 2.30039 0.00055 0.00000 0.01387 0.01380 2.31419 A14 1.90679 -0.00055 0.00000 -0.00120 -0.00136 1.90543 A15 1.88153 -0.00080 0.00000 -0.00621 -0.00632 1.87521 A16 1.94282 0.00021 0.00000 -0.00198 -0.00200 1.94081 A17 1.52611 -0.00004 0.00000 -0.01543 -0.01522 1.51089 A18 1.79498 0.00070 0.00000 0.00418 0.00434 1.79932 A19 1.87600 -0.00074 0.00000 -0.00326 -0.00336 1.87264 A20 1.88001 -0.00159 0.00000 -0.00719 -0.00744 1.87258 A21 1.71099 -0.00039 0.00000 0.00163 0.00168 1.71268 A22 1.67215 -0.00018 0.00000 0.00087 0.00080 1.67295 A23 1.70007 0.00070 0.00000 0.01189 0.01191 1.71198 A24 2.10499 0.00038 0.00000 -0.00202 -0.00203 2.10295 A25 2.00376 -0.00008 0.00000 -0.00294 -0.00298 2.00078 A26 2.09636 -0.00034 0.00000 -0.00094 -0.00100 2.09537 A27 2.11468 -0.00008 0.00000 -0.00038 -0.00038 2.11430 A28 2.05785 0.00015 0.00000 -0.00067 -0.00068 2.05717 A29 2.09735 -0.00003 0.00000 0.00082 0.00082 2.09817 A30 2.09674 -0.00007 0.00000 -0.00037 -0.00039 2.09635 A31 2.05872 0.00026 0.00000 0.00173 0.00174 2.06046 A32 2.11475 -0.00014 0.00000 -0.00086 -0.00086 2.11389 A33 1.66739 -0.00012 0.00000 -0.00594 -0.00593 1.66146 A34 1.71515 -0.00054 0.00000 -0.00186 -0.00178 1.71337 A35 1.69018 0.00078 0.00000 -0.00865 -0.00873 1.68145 A36 2.10612 0.00035 0.00000 -0.00051 -0.00056 2.10556 A37 2.09899 -0.00041 0.00000 0.00263 0.00257 2.10155 A38 2.00434 0.00001 0.00000 0.00456 0.00452 2.00886 A39 1.96880 0.00024 0.00000 0.00092 0.00094 1.96974 A40 1.91907 -0.00012 0.00000 -0.00190 -0.00190 1.91717 A41 1.88337 -0.00010 0.00000 0.00093 0.00091 1.88429 A42 1.92940 0.00012 0.00000 0.00052 0.00050 1.92990 A43 1.91214 -0.00015 0.00000 0.00128 0.00130 1.91343 A44 1.84645 0.00000 0.00000 -0.00191 -0.00191 1.84454 A45 1.96885 0.00015 0.00000 -0.00052 -0.00051 1.96833 A46 1.91824 -0.00008 0.00000 0.00046 0.00046 1.91870 A47 1.88423 -0.00005 0.00000 0.00001 0.00001 1.88424 A48 1.92957 0.00015 0.00000 0.00011 0.00008 1.92965 A49 1.91273 -0.00021 0.00000 -0.00031 -0.00029 1.91244 A50 1.84560 0.00002 0.00000 0.00030 0.00030 1.84589 D1 -1.96939 -0.00016 0.00000 -0.00004 -0.00009 -1.96948 D2 2.08749 0.00158 0.00000 0.00515 0.00541 2.09290 D3 0.09575 -0.00130 0.00000 -0.02450 -0.02484 0.07091 D4 1.98711 -0.00115 0.00000 0.00308 0.00314 1.99026 D5 -2.07880 -0.00179 0.00000 0.00087 0.00076 -2.07805 D6 -0.09319 0.00145 0.00000 0.03723 0.03754 -0.05564 D7 -0.01407 -0.00006 0.00000 -0.02264 -0.02270 -0.03677 D8 2.53367 0.00035 0.00000 -0.00282 -0.00283 2.53084 D9 -1.81101 0.00050 0.00000 -0.00163 -0.00158 -1.81259 D10 -2.54307 -0.00024 0.00000 0.00117 0.00111 -2.54196 D11 0.00467 0.00017 0.00000 0.02099 0.02098 0.02565 D12 1.94317 0.00032 0.00000 0.02218 0.02224 1.96541 D13 1.80367 -0.00058 0.00000 0.00774 0.00764 1.81132 D14 -1.93177 -0.00017 0.00000 0.02756 0.02751 -1.90425 D15 0.00673 -0.00001 0.00000 0.02875 0.02877 0.03550 D16 -0.06395 0.00089 0.00000 0.00373 0.00371 -0.06024 D17 -2.72530 0.00057 0.00000 0.01939 0.01930 -2.70600 D18 1.93273 0.00034 0.00000 0.00235 0.00215 1.93489 D19 3.13006 -0.00035 0.00000 -0.02480 -0.02487 3.10519 D20 -1.02232 -0.00008 0.00000 -0.02635 -0.02643 -1.04875 D21 1.09739 -0.00033 0.00000 -0.02477 -0.02486 1.07253 D22 -0.82624 0.00009 0.00000 -0.01487 -0.01482 -0.84107 D23 1.30456 0.00036 0.00000 -0.01641 -0.01638 1.28818 D24 -2.85892 0.00011 0.00000 -0.01483 -0.01481 -2.87373 D25 1.11427 0.00059 0.00000 -0.01789 -0.01783 1.09644 D26 -3.03811 0.00086 0.00000 -0.01943 -0.01939 -3.05750 D27 -0.91840 0.00060 0.00000 -0.01785 -0.01782 -0.93622 D28 0.05671 -0.00122 0.00000 -0.03738 -0.03727 0.01944 D29 2.73406 -0.00071 0.00000 -0.01608 -0.01613 2.71793 D30 -1.93853 -0.00043 0.00000 -0.03188 -0.03165 -1.97018 D31 1.01028 0.00002 0.00000 -0.02405 -0.02393 0.98635 D32 -3.14117 0.00024 0.00000 -0.02634 -0.02623 3.11579 D33 -1.10922 0.00032 0.00000 -0.02394 -0.02384 -1.13305 D34 -1.31709 -0.00036 0.00000 -0.03134 -0.03139 -1.34848 D35 0.81464 -0.00014 0.00000 -0.03363 -0.03369 0.78096 D36 2.84660 -0.00007 0.00000 -0.03123 -0.03129 2.81530 D37 3.02381 -0.00059 0.00000 -0.02597 -0.02602 2.99779 D38 -1.12764 -0.00037 0.00000 -0.02826 -0.02832 -1.15596 D39 0.90431 -0.00030 0.00000 -0.02587 -0.02593 0.87838 D40 -1.80598 0.00048 0.00000 0.01067 0.01065 -1.79533 D41 1.16127 0.00076 0.00000 0.00925 0.00921 1.17048 D42 -0.00993 -0.00001 0.00000 0.01267 0.01267 0.00274 D43 2.95732 0.00027 0.00000 0.01125 0.01122 2.96854 D44 2.69608 -0.00016 0.00000 -0.00366 -0.00365 2.69243 D45 -0.61986 0.00012 0.00000 -0.00508 -0.00509 -0.62495 D46 -1.17441 -0.00023 0.00000 -0.01265 -0.01258 -1.18699 D47 0.98800 0.00000 0.00000 -0.01272 -0.01268 0.97532 D48 2.99404 -0.00013 0.00000 -0.01548 -0.01543 2.97861 D49 -2.96224 -0.00012 0.00000 -0.01976 -0.01974 -2.98197 D50 -0.79983 0.00011 0.00000 -0.01984 -0.01984 -0.81966 D51 1.20622 -0.00002 0.00000 -0.02259 -0.02259 1.18363 D52 0.59095 -0.00010 0.00000 -0.00452 -0.00452 0.58644 D53 2.75336 0.00013 0.00000 -0.00460 -0.00462 2.74875 D54 -1.52377 0.00001 0.00000 -0.00735 -0.00737 -1.53115 D55 -2.96765 -0.00028 0.00000 0.01017 0.01020 -2.95745 D56 0.00357 -0.00002 0.00000 0.01333 0.01335 0.01692 D57 0.00139 -0.00001 0.00000 0.00864 0.00865 0.01004 D58 2.97262 0.00025 0.00000 0.01180 0.01180 2.98442 D59 -1.15417 -0.00086 0.00000 0.00249 0.00258 -1.15159 D60 -2.95242 -0.00023 0.00000 0.00856 0.00855 -2.94387 D61 0.61296 -0.00010 0.00000 -0.01079 -0.01080 0.60217 D62 1.81521 -0.00059 0.00000 0.00574 0.00582 1.82103 D63 0.01696 0.00005 0.00000 0.01181 0.01179 0.02875 D64 -2.70084 0.00017 0.00000 -0.00754 -0.00756 -2.70841 D65 1.17071 0.00039 0.00000 -0.01064 -0.01070 1.16001 D66 -0.99133 0.00015 0.00000 -0.01075 -0.01078 -1.00210 D67 -2.99640 0.00019 0.00000 -0.01135 -0.01138 -3.00777 D68 -0.58357 0.00015 0.00000 0.00110 0.00110 -0.58247 D69 -2.74560 -0.00009 0.00000 0.00099 0.00102 -2.74458 D70 1.53252 -0.00005 0.00000 0.00039 0.00042 1.53293 D71 2.95839 0.00018 0.00000 -0.01603 -0.01609 2.94230 D72 0.79635 -0.00006 0.00000 -0.01614 -0.01617 0.78019 D73 -1.20872 -0.00002 0.00000 -0.01674 -0.01676 -1.22548 D74 -0.00386 0.00000 0.00000 0.00540 0.00541 0.00155 D75 2.15191 0.00011 0.00000 0.00571 0.00570 2.15761 D76 -2.10367 0.00010 0.00000 0.00595 0.00594 -2.09773 D77 -2.16056 -0.00010 0.00000 0.00681 0.00683 -2.15373 D78 -0.00479 0.00001 0.00000 0.00712 0.00712 0.00233 D79 2.02281 0.00000 0.00000 0.00736 0.00736 2.03017 D80 2.09444 -0.00008 0.00000 0.00807 0.00809 2.10253 D81 -2.03298 0.00003 0.00000 0.00838 0.00838 -2.02460 D82 -0.00538 0.00003 0.00000 0.00862 0.00862 0.00324 Item Value Threshold Converged? Maximum Force 0.005402 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.113241 0.001800 NO RMS Displacement 0.020270 0.001200 NO Predicted change in Energy=-3.704979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430462 1.056537 -0.373507 2 6 0 0.445320 0.398973 -1.540719 3 6 0 0.421997 1.801235 -1.526991 4 1 0 -1.398004 1.037648 0.724089 5 1 0 0.782133 -0.300251 -2.284384 6 1 0 0.754738 2.539323 -2.229664 7 1 0 -2.426821 1.058272 -0.833155 8 8 0 -0.706843 -0.089714 -0.882918 9 8 0 -0.726603 2.239270 -0.831550 10 6 0 2.001681 -0.242265 -0.264073 11 1 0 1.850136 -1.317285 -0.364165 12 6 0 3.026736 0.394469 -0.958914 13 1 0 3.691080 -0.161262 -1.612793 14 6 0 3.044678 1.799864 -0.961149 15 1 0 3.717255 2.334903 -1.624385 16 6 0 2.052007 2.467267 -0.253999 17 1 0 1.912315 3.540736 -0.372654 18 6 0 1.479172 0.349440 1.021406 19 6 0 1.509220 1.890087 1.026886 20 1 0 0.452585 -0.020915 1.216267 21 1 0 2.101358 -0.038637 1.854605 22 1 0 0.498373 2.298439 1.226876 23 1 0 2.149064 2.246703 1.861262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305067 0.000000 3 C 2.305798 1.402524 0.000000 4 H 1.098238 2.989164 2.993798 0.000000 5 H 3.223026 1.074893 2.262651 3.948909 0.000000 6 H 3.227859 2.269688 1.072027 3.951453 2.840233 7 H 1.097274 3.030597 3.024759 1.866520 3.774790 8 O 1.448108 1.413859 2.294515 2.081134 2.055598 9 O 1.450544 2.294127 1.412371 2.077182 3.291835 10 C 3.671304 2.112646 2.875110 3.764638 2.360576 11 H 4.049376 2.510643 3.621728 4.156973 2.421205 12 C 4.543968 2.646172 3.014360 4.777499 2.697731 13 H 5.408240 3.294544 3.813878 5.726882 2.988700 14 C 4.574356 3.009163 2.683027 4.812320 3.358652 15 H 5.449578 3.802681 3.339613 5.776164 3.999322 16 C 3.759259 2.918035 2.172795 3.860446 3.659808 17 H 4.164781 3.658842 2.565035 4.292611 4.436801 18 C 3.303292 2.763293 3.117636 2.973243 3.440379 19 C 3.361196 3.154029 2.777091 3.044715 4.036180 20 H 2.689637 2.788786 3.293422 2.188030 3.527206 21 H 4.317134 3.802919 4.200069 3.831709 4.352015 22 H 2.797133 3.357136 2.799433 2.332088 4.377516 23 H 4.384484 4.229696 3.829028 3.916206 5.053895 6 7 8 9 10 6 H 0.000000 7 H 3.777045 0.000000 8 O 3.295722 2.068496 0.000000 9 O 2.058914 2.070145 2.329634 0.000000 10 C 3.627072 4.650472 2.782507 3.731431 0.000000 11 H 4.421924 4.914834 2.883431 4.416686 1.090253 12 C 3.373008 5.495247 3.765610 4.184144 1.392470 13 H 4.036805 6.286797 4.458651 5.088105 2.163256 14 C 2.720249 5.523010 4.201254 3.799004 2.396675 15 H 3.030620 6.324990 5.099136 4.515042 3.381633 16 C 2.364604 4.730812 3.813783 2.847142 2.710018 17 H 2.406512 5.020238 4.505611 2.977967 3.785615 18 C 3.986207 4.381624 2.932229 3.445336 1.508505 19 C 3.405271 4.432165 3.532407 2.928245 2.540870 20 H 4.303551 3.695369 2.399079 3.269934 2.154089 21 H 5.014033 5.378817 3.922070 4.516818 2.130774 22 H 3.474394 3.786621 3.406912 2.396076 3.307271 23 H 4.331910 5.441597 4.598432 3.939638 3.276238 11 12 13 14 15 11 H 0.000000 12 C 2.160605 0.000000 13 H 2.506898 1.085241 0.000000 14 C 3.391156 1.405511 2.165292 0.000000 15 H 4.291010 2.164475 2.496329 1.085592 0.000000 16 C 3.791533 2.396558 3.382609 1.389562 2.160678 17 H 4.858426 3.388898 4.290308 2.158520 2.505728 18 C 2.198953 2.513691 3.477406 2.912912 3.993906 19 C 3.512617 2.912581 3.992049 2.513575 3.478868 20 H 2.476184 3.395616 4.302456 3.843868 4.927195 21 H 2.573129 2.993292 3.816426 3.492622 4.510897 22 H 4.175180 3.846478 4.930236 3.394068 4.300258 23 H 4.212350 3.486326 4.499463 2.994627 3.823184 16 17 18 19 20 16 C 0.000000 17 H 1.089004 0.000000 18 C 2.537712 3.509328 0.000000 19 C 1.506128 2.201327 1.540949 0.000000 20 H 3.303162 4.164233 1.108610 2.191864 0.000000 21 H 3.275393 4.219992 1.109928 2.180761 1.768119 22 H 2.152968 2.470026 2.191524 1.108403 2.319829 23 H 2.128943 2.592480 2.180303 1.110297 2.904506 21 22 23 21 H 0.000000 22 H 2.902676 0.000000 23 H 2.285848 1.769153 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 -2.356031 0.040393 0.357129 2 6 0 -0.632578 -0.749920 -0.953767 3 6 0 -0.621142 0.650267 -1.033884 4 1 0 -2.206294 0.092655 1.443855 5 1 0 -0.394234 -1.506532 -1.679111 6 1 0 -0.348469 1.329996 -1.816736 7 1 0 -3.395686 0.042636 0.006239 8 8 0 -1.718626 -1.158600 -0.146006 9 8 0 -1.677701 1.168228 -0.252735 10 6 0 1.036341 -1.353568 0.192352 11 1 0 0.849554 -2.427659 0.182809 12 6 0 1.995572 -0.795746 -0.648887 13 1 0 2.572498 -1.413439 -1.329593 14 6 0 2.046382 0.605244 -0.749413 15 1 0 2.656266 1.074578 -1.515100 16 6 0 1.151485 1.347933 0.011150 17 1 0 1.025265 2.415083 -0.165451 18 6 0 0.669098 -0.662876 1.482182 19 6 0 0.735966 0.873143 1.378754 20 1 0 -0.339077 -0.987817 1.809309 21 1 0 1.367852 -1.014371 2.269668 22 1 0 -0.237608 1.324708 1.655885 23 1 0 1.469999 1.263912 2.114454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004607 1.0992739 1.0241367 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 383.4721554703 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 0.024061 -0.000425 0.007228 Ang= 2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.532179034980E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.002150321 0.000868875 0.001475853 2 6 0.000848968 0.000008552 -0.000249602 3 6 0.000002291 0.000115526 0.000925068 4 1 -0.000658975 -0.000275882 -0.000025725 5 1 0.000254039 0.000366231 -0.000160329 6 1 0.000261842 -0.000282859 -0.000270204 7 1 -0.001170655 -0.000096187 0.000548957 8 8 0.001140149 -0.001004665 -0.000187341 9 8 0.002225898 0.000662081 -0.001383044 10 6 -0.000538372 -0.000043210 -0.000420086 11 1 -0.000143468 -0.000026604 -0.000054343 12 6 0.000640969 0.000236924 -0.000139044 13 1 -0.000018319 -0.000005616 0.000046960 14 6 0.000314870 -0.000167647 -0.000061038 15 1 0.000069353 0.000027723 0.000032698 16 6 -0.001374798 -0.000263611 -0.000782361 17 1 -0.000034755 0.000027980 0.000312217 18 6 0.000090741 -0.000150306 0.000139845 19 6 0.000300759 -0.000035328 0.000173940 20 1 0.000128462 -0.000073816 0.000189377 21 1 0.000128084 0.000096906 -0.000021777 22 1 -0.000283568 0.000029873 -0.000106494 23 1 -0.000033195 -0.000014942 0.000016475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225898 RMS 0.000609563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311723 RMS 0.000372253 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12990 0.00091 0.00184 0.00311 0.00582 Eigenvalues --- 0.01081 0.01211 0.01395 0.01708 0.02228 Eigenvalues --- 0.02259 0.02391 0.02579 0.02957 0.03084 Eigenvalues --- 0.03121 0.03269 0.03302 0.03885 0.03953 Eigenvalues --- 0.04673 0.04690 0.05725 0.05962 0.06330 Eigenvalues --- 0.06621 0.06635 0.07164 0.07393 0.07682 Eigenvalues --- 0.08104 0.09573 0.10289 0.10367 0.10434 Eigenvalues --- 0.10692 0.10974 0.12976 0.15247 0.15674 Eigenvalues --- 0.22375 0.24146 0.24479 0.24944 0.25111 Eigenvalues --- 0.25171 0.26426 0.26513 0.26840 0.26908 Eigenvalues --- 0.27013 0.27613 0.30975 0.32021 0.32958 Eigenvalues --- 0.34305 0.35579 0.37866 0.43132 0.43215 Eigenvalues --- 0.48603 0.56174 0.61766 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 D8 1 0.58873 0.56261 -0.16093 0.15406 0.15178 R18 R13 D10 D17 D13 1 -0.15117 -0.15108 -0.15024 -0.10684 -0.10523 RFO step: Lambda0=3.888348322D-06 Lambda=-1.54017627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02299618 RMS(Int)= 0.00021223 Iteration 2 RMS(Cart)= 0.00026251 RMS(Int)= 0.00006519 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07537 -0.00004 0.00000 -0.00025 -0.00025 2.07512 R2 2.07355 0.00083 0.00000 0.00062 0.00062 2.07417 R3 2.73653 0.00231 0.00000 0.00272 0.00275 2.73928 R4 2.74113 0.00183 0.00000 0.00244 0.00244 2.74357 R5 2.65039 -0.00040 0.00000 -0.00179 -0.00188 2.64851 R6 2.03125 -0.00005 0.00000 -0.00153 -0.00153 2.02972 R7 2.67181 0.00104 0.00000 -0.00312 -0.00310 2.66870 R8 3.99232 -0.00022 0.00000 0.03730 0.03729 4.02961 R9 2.02584 0.00006 0.00000 0.00193 0.00193 2.02777 R10 2.66900 -0.00043 0.00000 -0.00138 -0.00141 2.66758 R11 4.10599 -0.00076 0.00000 -0.03538 -0.03540 4.07058 R12 2.06028 0.00005 0.00000 -0.00087 -0.00087 2.05941 R13 2.63139 0.00038 0.00000 -0.00186 -0.00185 2.62953 R14 2.85066 0.00014 0.00000 -0.00136 -0.00135 2.84931 R15 2.05081 -0.00004 0.00000 0.00007 0.00007 2.05088 R16 2.65603 -0.00024 0.00000 0.00041 0.00042 2.65645 R17 2.05147 0.00004 0.00000 -0.00021 -0.00021 2.05126 R18 2.62589 0.00037 0.00000 0.00157 0.00158 2.62747 R19 2.05792 0.00000 0.00000 0.00074 0.00074 2.05866 R20 2.84617 0.00006 0.00000 0.00153 0.00155 2.84772 R21 2.91197 0.00003 0.00000 0.00011 0.00016 2.91213 R22 2.09497 -0.00006 0.00000 -0.00064 -0.00064 2.09433 R23 2.09746 0.00002 0.00000 0.00047 0.00047 2.09793 R24 2.09458 0.00025 0.00000 0.00045 0.00045 2.09503 R25 2.09816 -0.00001 0.00000 -0.00026 -0.00026 2.09790 A1 2.03255 -0.00085 0.00000 0.00303 0.00303 2.03558 A2 1.89989 0.00029 0.00000 0.00214 0.00212 1.90202 A3 1.89154 0.00075 0.00000 0.00203 0.00202 1.89356 A4 1.88350 0.00072 0.00000 -0.00145 -0.00141 1.88209 A5 1.88288 0.00086 0.00000 -0.00297 -0.00293 1.87995 A6 1.86696 -0.00192 0.00000 -0.00340 -0.00347 1.86349 A7 2.29477 -0.00019 0.00000 0.00467 0.00458 2.29935 A8 1.90442 -0.00015 0.00000 0.00051 0.00046 1.90488 A9 1.88578 0.00012 0.00000 -0.00221 -0.00250 1.88328 A10 1.93092 0.00031 0.00000 0.00388 0.00390 1.93482 A11 1.56059 -0.00008 0.00000 -0.02025 -0.02010 1.54050 A12 1.78675 0.00005 0.00000 0.01029 0.01045 1.79719 A13 2.31419 -0.00021 0.00000 -0.00736 -0.00741 2.30678 A14 1.90543 0.00031 0.00000 0.00054 0.00047 1.90590 A15 1.87521 0.00004 0.00000 0.00359 0.00334 1.87855 A16 1.94081 -0.00009 0.00000 -0.00227 -0.00230 1.93851 A17 1.51089 0.00008 0.00000 0.01625 0.01643 1.52732 A18 1.79932 -0.00021 0.00000 -0.00507 -0.00491 1.79441 A19 1.87264 0.00065 0.00000 0.00114 0.00105 1.87369 A20 1.87258 0.00112 0.00000 0.00016 -0.00003 1.87254 A21 1.71268 0.00009 0.00000 -0.00177 -0.00168 1.71099 A22 1.67295 0.00005 0.00000 -0.00120 -0.00123 1.67172 A23 1.71198 -0.00008 0.00000 -0.00903 -0.00909 1.70290 A24 2.10295 0.00000 0.00000 0.00129 0.00127 2.10422 A25 2.00078 -0.00005 0.00000 0.00328 0.00326 2.00404 A26 2.09537 0.00002 0.00000 0.00055 0.00051 2.09588 A27 2.11430 0.00007 0.00000 0.00009 0.00010 2.11440 A28 2.05717 -0.00016 0.00000 0.00081 0.00079 2.05796 A29 2.09817 0.00008 0.00000 -0.00053 -0.00053 2.09764 A30 2.09635 -0.00003 0.00000 0.00046 0.00046 2.09681 A31 2.06046 0.00007 0.00000 -0.00112 -0.00113 2.05933 A32 2.11389 -0.00005 0.00000 0.00018 0.00018 2.11407 A33 1.66146 0.00010 0.00000 0.00193 0.00191 1.66337 A34 1.71337 -0.00001 0.00000 -0.00029 -0.00020 1.71317 A35 1.68145 0.00009 0.00000 0.01147 0.01140 1.69286 A36 2.10556 -0.00003 0.00000 0.00016 0.00013 2.10569 A37 2.10155 -0.00003 0.00000 -0.00155 -0.00160 2.09996 A38 2.00886 -0.00001 0.00000 -0.00363 -0.00365 2.00521 A39 1.96974 -0.00002 0.00000 -0.00096 -0.00098 1.96876 A40 1.91717 0.00005 0.00000 0.00173 0.00174 1.91891 A41 1.88429 0.00001 0.00000 -0.00099 -0.00099 1.88330 A42 1.92990 -0.00008 0.00000 0.00045 0.00043 1.93033 A43 1.91343 0.00007 0.00000 -0.00117 -0.00114 1.91229 A44 1.84454 -0.00002 0.00000 0.00103 0.00102 1.84556 A45 1.96833 -0.00006 0.00000 0.00064 0.00063 1.96896 A46 1.91870 0.00001 0.00000 -0.00070 -0.00070 1.91800 A47 1.88424 0.00002 0.00000 0.00022 0.00023 1.88446 A48 1.92965 0.00000 0.00000 0.00069 0.00067 1.93032 A49 1.91244 0.00001 0.00000 -0.00002 0.00001 1.91245 A50 1.84589 0.00003 0.00000 -0.00094 -0.00094 1.84495 D1 -1.96948 -0.00014 0.00000 0.01302 0.01302 -1.95646 D2 2.09290 0.00024 0.00000 0.00879 0.00877 2.10167 D3 0.07091 -0.00015 0.00000 0.01469 0.01462 0.08553 D4 1.99026 -0.00017 0.00000 -0.02534 -0.02532 1.96493 D5 -2.07805 -0.00017 0.00000 -0.02221 -0.02219 -2.10023 D6 -0.05564 0.00013 0.00000 -0.02709 -0.02701 -0.08265 D7 -0.03677 0.00001 0.00000 0.01664 0.01664 -0.02014 D8 2.53084 0.00005 0.00000 -0.00293 -0.00286 2.52798 D9 -1.81259 -0.00003 0.00000 -0.00678 -0.00668 -1.81927 D10 -2.54196 -0.00004 0.00000 -0.00130 -0.00138 -2.54334 D11 0.02565 0.00000 0.00000 -0.02088 -0.02088 0.00477 D12 1.96541 -0.00008 0.00000 -0.02472 -0.02470 1.94070 D13 1.81132 -0.00009 0.00000 -0.01240 -0.01250 1.79881 D14 -1.90425 -0.00005 0.00000 -0.03197 -0.03200 -1.93626 D15 0.03550 -0.00013 0.00000 -0.03582 -0.03582 -0.00032 D16 -0.06024 0.00004 0.00000 0.00331 0.00334 -0.05690 D17 -2.70600 0.00015 0.00000 -0.01126 -0.01124 -2.71725 D18 1.93489 0.00014 0.00000 0.00595 0.00574 1.94062 D19 3.10519 0.00004 0.00000 0.03088 0.03080 3.13599 D20 -1.04875 0.00007 0.00000 0.03156 0.03147 -1.01728 D21 1.07253 0.00009 0.00000 0.02998 0.02987 1.10240 D22 -0.84107 -0.00017 0.00000 0.02637 0.02644 -0.81463 D23 1.28818 -0.00013 0.00000 0.02705 0.02711 1.31529 D24 -2.87373 -0.00012 0.00000 0.02546 0.02551 -2.84822 D25 1.09644 0.00014 0.00000 0.02643 0.02644 1.12288 D26 -3.05750 0.00017 0.00000 0.02711 0.02711 -3.03039 D27 -0.93622 0.00019 0.00000 0.02552 0.02551 -0.91071 D28 0.01944 -0.00004 0.00000 0.02981 0.02978 0.04922 D29 2.71793 -0.00009 0.00000 0.01265 0.01261 2.73054 D30 -1.97018 -0.00011 0.00000 0.02796 0.02818 -1.94199 D31 0.98635 0.00006 0.00000 0.03099 0.03110 1.01745 D32 3.11579 0.00005 0.00000 0.03154 0.03162 -3.13578 D33 -1.13305 0.00006 0.00000 0.03022 0.03032 -1.10274 D34 -1.34848 0.00025 0.00000 0.03195 0.03191 -1.31656 D35 0.78096 0.00024 0.00000 0.03249 0.03244 0.81340 D36 2.81530 0.00025 0.00000 0.03118 0.03113 2.84643 D37 2.99779 0.00033 0.00000 0.03074 0.03072 3.02850 D38 -1.15596 0.00032 0.00000 0.03128 0.03125 -1.12472 D39 0.87838 0.00033 0.00000 0.02996 0.02994 0.90832 D40 -1.79533 -0.00014 0.00000 -0.00875 -0.00881 -1.80413 D41 1.17048 -0.00019 0.00000 -0.00643 -0.00652 1.16395 D42 0.00274 0.00000 0.00000 -0.01128 -0.01127 -0.00853 D43 2.96854 -0.00005 0.00000 -0.00896 -0.00899 2.95955 D44 2.69243 -0.00008 0.00000 0.00252 0.00254 2.69497 D45 -0.62495 -0.00013 0.00000 0.00484 0.00483 -0.62012 D46 -1.18699 0.00021 0.00000 0.01470 0.01478 -1.17221 D47 0.97532 0.00013 0.00000 0.01589 0.01594 0.99126 D48 2.97861 0.00013 0.00000 0.01747 0.01752 2.99613 D49 -2.98197 0.00016 0.00000 0.02041 0.02045 -2.96152 D50 -0.81966 0.00008 0.00000 0.02160 0.02161 -0.79805 D51 1.18363 0.00008 0.00000 0.02318 0.02319 1.20682 D52 0.58644 0.00022 0.00000 0.00783 0.00783 0.59427 D53 2.74875 0.00014 0.00000 0.00902 0.00899 2.75774 D54 -1.53115 0.00014 0.00000 0.01060 0.01057 -1.52058 D55 -2.95745 -0.00001 0.00000 -0.01019 -0.01016 -2.96761 D56 0.01692 -0.00007 0.00000 -0.01337 -0.01337 0.00355 D57 0.01004 -0.00006 0.00000 -0.00783 -0.00783 0.00221 D58 2.98442 -0.00012 0.00000 -0.01101 -0.01105 2.97337 D59 -1.15159 0.00005 0.00000 -0.00620 -0.00609 -1.15767 D60 -2.94387 0.00001 0.00000 -0.00710 -0.00708 -2.95095 D61 0.60217 0.00020 0.00000 0.00817 0.00818 0.61034 D62 1.82103 -0.00002 0.00000 -0.00939 -0.00931 1.81172 D63 0.02875 -0.00006 0.00000 -0.01029 -0.01030 0.01845 D64 -2.70841 0.00014 0.00000 0.00499 0.00496 -2.70345 D65 1.16001 0.00006 0.00000 0.01366 0.01358 1.17359 D66 -1.00210 0.00009 0.00000 0.01283 0.01278 -0.98932 D67 -3.00777 0.00004 0.00000 0.01419 0.01414 -2.99363 D68 -0.58247 -0.00011 0.00000 0.00466 0.00466 -0.57781 D69 -2.74458 -0.00007 0.00000 0.00383 0.00386 -2.74072 D70 1.53293 -0.00012 0.00000 0.00519 0.00522 1.53816 D71 2.94230 0.00008 0.00000 0.01832 0.01827 2.96058 D72 0.78019 0.00012 0.00000 0.01749 0.01748 0.79766 D73 -1.22548 0.00007 0.00000 0.01886 0.01884 -1.20664 D74 0.00155 -0.00005 0.00000 -0.01105 -0.01105 -0.00949 D75 2.15761 -0.00009 0.00000 -0.01098 -0.01100 2.14661 D76 -2.09773 -0.00005 0.00000 -0.01174 -0.01176 -2.10949 D77 -2.15373 -0.00004 0.00000 -0.01295 -0.01293 -2.16666 D78 0.00233 -0.00008 0.00000 -0.01288 -0.01288 -0.01055 D79 2.03017 -0.00004 0.00000 -0.01364 -0.01364 2.01653 D80 2.10253 -0.00001 0.00000 -0.01376 -0.01374 2.08878 D81 -2.02460 -0.00004 0.00000 -0.01369 -0.01370 -2.03829 D82 0.00324 0.00000 0.00000 -0.01445 -0.01445 -0.01121 Item Value Threshold Converged? Maximum Force 0.002312 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.113281 0.001800 NO RMS Displacement 0.023030 0.001200 NO Predicted change in Energy=-7.760343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427838 1.091860 -0.369726 2 6 0 0.435893 0.395095 -1.535000 3 6 0 0.431079 1.796613 -1.538662 4 1 0 -1.380737 1.097594 0.727353 5 1 0 0.771111 -0.320774 -2.262196 6 1 0 0.773333 2.516272 -2.257263 7 1 0 -2.429206 1.091037 -0.819163 8 8 0 -0.717486 -0.070192 -0.865987 9 8 0 -0.721396 2.258649 -0.867089 10 6 0 2.020580 -0.251693 -0.263206 11 1 0 1.874785 -1.326130 -0.372628 12 6 0 3.034026 0.399393 -0.959809 13 1 0 3.702992 -0.146073 -1.617672 14 6 0 3.036509 1.805122 -0.956813 15 1 0 3.706395 2.350355 -1.614268 16 6 0 2.029375 2.457964 -0.254901 17 1 0 1.881934 3.531692 -0.365114 18 6 0 1.492952 0.330900 1.023508 19 6 0 1.491220 1.871930 1.024881 20 1 0 0.476150 -0.060357 1.226731 21 1 0 2.130146 -0.040921 1.853104 22 1 0 0.471106 2.260660 1.218124 23 1 0 2.118188 2.243843 1.862165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305827 0.000000 3 C 2.306222 1.401531 0.000000 4 H 1.098105 2.985279 2.984313 0.000000 5 H 3.226818 1.074083 2.263284 3.947103 0.000000 6 H 3.230619 2.266036 1.073049 3.944692 2.837052 7 H 1.097603 3.034065 3.032613 1.868433 3.783858 8 O 1.449565 1.412216 2.292739 2.083833 2.056237 9 O 1.451835 2.293089 1.411625 2.079669 3.290490 10 C 3.702441 2.132376 2.889439 3.790876 2.358369 11 H 4.093165 2.526684 3.632553 4.205094 2.408174 12 C 4.553673 2.661044 3.010420 4.777461 2.708437 13 H 5.423584 3.312647 3.806007 5.734993 3.006968 14 C 4.558926 3.014246 2.669623 4.780071 3.369791 15 H 5.430749 3.811234 3.322656 5.738598 4.021272 16 C 3.719106 2.904008 2.154061 3.800565 3.651554 17 H 4.111860 3.646630 2.548077 4.214658 4.435577 18 C 3.324331 2.769017 3.136973 2.988915 3.426599 19 C 3.327813 3.138112 2.775126 2.989357 4.016389 20 H 2.738877 2.799325 3.331331 2.244606 3.511044 21 H 4.345505 3.813116 4.215143 3.858734 4.342924 22 H 2.737398 3.325848 2.795855 2.241183 4.343550 23 H 4.345423 4.217667 3.822561 3.852812 5.040062 6 7 8 9 10 6 H 0.000000 7 H 3.788889 0.000000 8 O 3.293628 2.068968 0.000000 9 O 2.057466 2.069354 2.328845 0.000000 10 C 3.632288 4.681091 2.809501 3.766288 0.000000 11 H 4.419174 4.956453 2.922440 4.453682 1.089791 12 C 3.357871 5.508634 3.781951 4.191494 1.391489 13 H 4.009995 6.306497 4.484575 5.091294 2.162462 14 C 2.705341 5.513883 4.197325 3.786237 2.396600 15 H 3.007295 6.313768 5.098009 4.491327 3.382010 16 C 2.364423 4.697427 3.782889 2.825109 2.709684 17 H 2.416671 4.974825 4.470060 2.941079 3.787296 18 C 4.007138 4.399610 2.935490 3.491978 1.507792 19 C 3.420966 4.402276 3.496514 2.936796 2.539521 20 H 4.343449 3.735302 2.409219 3.346040 2.154481 21 H 5.027454 5.404630 3.937426 4.562758 2.129600 22 H 3.497855 3.732340 3.345018 2.402119 3.302594 23 H 4.341951 5.403450 4.564934 3.938563 3.279395 11 12 13 14 15 11 H 0.000000 12 C 2.160104 0.000000 13 H 2.506992 1.085280 0.000000 14 C 3.390518 1.405735 2.165201 0.000000 15 H 4.291037 2.164867 2.496432 1.085482 0.000000 16 C 3.789079 2.396650 3.382181 1.390396 2.161447 17 H 4.857833 3.390026 4.290817 2.159675 2.506911 18 C 2.200168 2.512597 3.476724 2.911627 3.991915 19 C 3.511088 2.913351 3.993414 2.513860 3.478649 20 H 2.473118 3.396330 4.302382 3.847508 4.931256 21 H 2.582800 2.987199 3.811980 3.482098 4.497269 22 H 4.167238 3.843991 4.927392 3.393989 4.300882 23 H 4.218797 3.493465 4.509165 2.997070 3.823524 16 17 18 19 20 16 C 0.000000 17 H 1.089394 0.000000 18 C 2.538992 3.510648 0.000000 19 C 1.506947 2.199899 1.541032 0.000000 20 H 3.309030 4.172891 1.108273 2.191995 0.000000 21 H 3.270820 4.212561 1.110179 2.180178 1.768735 22 H 2.153354 2.472368 2.192264 1.108642 2.321038 23 H 2.129720 2.583630 2.180279 1.110158 2.899897 21 22 23 21 H 0.000000 22 H 2.907386 0.000000 23 H 2.284813 1.768602 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 -2.351104 0.008487 0.367805 2 6 0 -0.629087 -0.710709 -0.986541 3 6 0 -0.627441 0.690710 -1.004133 4 1 0 -2.184534 0.024621 1.453084 5 1 0 -0.378723 -1.435615 -1.738527 6 1 0 -0.362147 1.401282 -1.763173 7 1 0 -3.395530 0.009269 0.030306 8 8 0 -1.704824 -1.162564 -0.190945 9 8 0 -1.697479 1.166138 -0.215671 10 6 0 1.081753 -1.354537 0.111430 11 1 0 0.919652 -2.429098 0.029668 12 6 0 2.016288 -0.716329 -0.698247 13 1 0 2.606800 -1.272160 -1.419481 14 6 0 2.025936 0.689323 -0.710060 15 1 0 2.622723 1.224118 -1.442257 16 6 0 1.104610 1.354971 0.090734 17 1 0 0.951257 2.428438 -0.013825 18 6 0 0.700540 -0.756303 1.441930 19 6 0 0.706480 0.784651 1.427565 20 1 0 -0.289907 -1.139482 1.758879 21 1 0 1.422641 -1.123827 2.200872 22 1 0 -0.284547 1.181330 1.726897 23 1 0 1.422880 1.160947 2.187581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987427 1.0988666 1.0245973 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 383.4500381935 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 -0.028514 -0.000700 -0.008160 Ang= -3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.539155098875E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 -0.001469122 0.000962383 0.000014897 2 6 0.001065022 -0.000400915 -0.000525134 3 6 0.000351425 0.000690407 0.000162278 4 1 -0.000637898 -0.000379867 -0.000190539 5 1 0.000190099 0.000220089 -0.000157042 6 1 0.000188543 -0.000217173 -0.000202697 7 1 -0.001012139 -0.000115008 0.000835025 8 8 0.000737822 -0.001092555 0.000546799 9 8 0.001152953 0.000418277 -0.000003899 10 6 -0.000556669 0.000027772 -0.000289490 11 1 -0.000082162 -0.000015133 0.000100155 12 6 0.000308630 0.000104499 -0.000083870 13 1 0.000000954 -0.000009187 0.000012336 14 6 0.000258742 -0.000083956 -0.000005238 15 1 0.000032368 0.000019067 0.000027026 16 6 -0.000693607 -0.000136530 -0.000483923 17 1 -0.000057930 0.000002835 0.000089005 18 6 0.000139779 0.000001896 0.000049247 19 6 0.000106334 0.000043056 0.000103920 20 1 -0.000064988 -0.000060492 0.000001197 21 1 0.000012437 0.000025056 0.000004254 22 1 -0.000010039 0.000026408 0.000004389 23 1 0.000039448 -0.000030929 -0.000008698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469122 RMS 0.000430421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682550 RMS 0.000281206 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13013 0.00084 0.00299 0.00410 0.00532 Eigenvalues --- 0.01082 0.01224 0.01402 0.01707 0.02244 Eigenvalues --- 0.02329 0.02392 0.02648 0.02957 0.03086 Eigenvalues --- 0.03122 0.03272 0.03302 0.03892 0.03983 Eigenvalues --- 0.04674 0.04691 0.05794 0.05960 0.06316 Eigenvalues --- 0.06620 0.06634 0.07164 0.07366 0.07536 Eigenvalues --- 0.07981 0.09545 0.09602 0.10290 0.10434 Eigenvalues --- 0.10618 0.10746 0.12952 0.15212 0.15729 Eigenvalues --- 0.22605 0.24194 0.24479 0.25110 0.25169 Eigenvalues --- 0.25531 0.26405 0.26490 0.26817 0.26852 Eigenvalues --- 0.27016 0.27613 0.31520 0.32048 0.33272 Eigenvalues --- 0.34305 0.35615 0.37893 0.43156 0.43495 Eigenvalues --- 0.48605 0.55936 0.61252 Eigenvectors required to have negative eigenvalues: R8 R11 R5 D8 R16 1 0.59073 0.56125 -0.16262 0.15746 0.15502 R13 R18 D10 D9 D17 1 -0.15213 -0.15014 -0.15011 0.11417 -0.11014 RFO step: Lambda0=2.259231273D-06 Lambda=-7.94216969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01056420 RMS(Int)= 0.00010600 Iteration 2 RMS(Cart)= 0.00010800 RMS(Int)= 0.00005997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07512 -0.00022 0.00000 -0.00095 -0.00095 2.07417 R2 2.07417 0.00058 0.00000 0.00340 0.00340 2.07756 R3 2.73928 0.00168 0.00000 0.00549 0.00545 2.74474 R4 2.74357 0.00132 0.00000 0.00211 0.00207 2.74564 R5 2.64851 0.00023 0.00000 -0.00155 -0.00155 2.64696 R6 2.02972 0.00002 0.00000 0.00186 0.00186 2.03158 R7 2.66870 0.00110 0.00000 0.00594 0.00595 2.67466 R8 4.02961 -0.00033 0.00000 -0.05151 -0.05152 3.97809 R9 2.02777 0.00005 0.00000 -0.00249 -0.00249 2.02528 R10 2.66758 0.00045 0.00000 -0.00439 -0.00437 2.66321 R11 4.07058 -0.00042 0.00000 0.05814 0.05813 4.12871 R12 2.05941 0.00002 0.00000 0.00083 0.00083 2.06024 R13 2.62953 0.00026 0.00000 0.00230 0.00234 2.63187 R14 2.84931 0.00001 0.00000 0.00230 0.00228 2.85159 R15 2.05088 0.00000 0.00000 -0.00053 -0.00053 2.05036 R16 2.65645 -0.00006 0.00000 0.00150 0.00157 2.65803 R17 2.05126 0.00001 0.00000 0.00039 0.00039 2.05165 R18 2.62747 0.00022 0.00000 -0.00337 -0.00334 2.62413 R19 2.05866 0.00000 0.00000 -0.00084 -0.00084 2.05781 R20 2.84772 0.00002 0.00000 -0.00205 -0.00206 2.84566 R21 2.91213 0.00001 0.00000 -0.00009 -0.00012 2.91200 R22 2.09433 0.00008 0.00000 -0.00035 -0.00035 2.09398 R23 2.09793 0.00000 0.00000 0.00002 0.00002 2.09796 R24 2.09503 0.00002 0.00000 0.00092 0.00092 2.09595 R25 2.09790 0.00001 0.00000 -0.00006 -0.00006 2.09784 A1 2.03558 -0.00091 0.00000 -0.01386 -0.01387 2.02171 A2 1.90202 -0.00013 0.00000 -0.00563 -0.00560 1.89642 A3 1.89356 0.00052 0.00000 0.00417 0.00418 1.89774 A4 1.88209 0.00069 0.00000 0.00756 0.00756 1.88965 A5 1.87995 0.00089 0.00000 0.01248 0.01248 1.89242 A6 1.86349 -0.00111 0.00000 -0.00403 -0.00412 1.85937 A7 2.29935 -0.00007 0.00000 -0.00744 -0.00767 2.29168 A8 1.90488 -0.00009 0.00000 -0.00390 -0.00391 1.90097 A9 1.88328 0.00003 0.00000 0.00896 0.00893 1.89221 A10 1.93482 0.00017 0.00000 -0.00246 -0.00257 1.93225 A11 1.54050 -0.00001 0.00000 0.01542 0.01551 1.55600 A12 1.79719 -0.00003 0.00000 -0.00213 -0.00209 1.79510 A13 2.30678 -0.00013 0.00000 0.00409 0.00370 2.31048 A14 1.90590 0.00004 0.00000 0.00410 0.00400 1.90990 A15 1.87855 -0.00002 0.00000 -0.00912 -0.00917 1.86938 A16 1.93851 0.00011 0.00000 0.01121 0.01098 1.94949 A17 1.52732 0.00003 0.00000 -0.01919 -0.01913 1.50820 A18 1.79441 -0.00005 0.00000 -0.00528 -0.00523 1.78918 A19 1.87369 0.00045 0.00000 0.00252 0.00248 1.87618 A20 1.87254 0.00075 0.00000 0.00326 0.00322 1.87577 A21 1.71099 0.00002 0.00000 -0.00128 -0.00129 1.70971 A22 1.67172 0.00004 0.00000 0.01111 0.01116 1.68288 A23 1.70290 0.00001 0.00000 0.01335 0.01341 1.71630 A24 2.10422 0.00003 0.00000 -0.00004 -0.00009 2.10413 A25 2.00404 -0.00004 0.00000 -0.00319 -0.00326 2.00078 A26 2.09588 -0.00001 0.00000 -0.00656 -0.00676 2.08911 A27 2.11440 0.00002 0.00000 0.00083 0.00081 2.11521 A28 2.05796 -0.00005 0.00000 -0.00185 -0.00183 2.05613 A29 2.09764 0.00003 0.00000 0.00052 0.00051 2.09815 A30 2.09681 0.00001 0.00000 -0.00124 -0.00125 2.09557 A31 2.05933 -0.00001 0.00000 0.00155 0.00156 2.06089 A32 2.11407 -0.00001 0.00000 -0.00019 -0.00020 2.11387 A33 1.66337 0.00008 0.00000 -0.00834 -0.00831 1.65506 A34 1.71317 -0.00002 0.00000 -0.00128 -0.00128 1.71189 A35 1.69286 0.00003 0.00000 -0.01454 -0.01448 1.67838 A36 2.10569 0.00002 0.00000 0.00256 0.00251 2.10820 A37 2.09996 -0.00003 0.00000 0.00571 0.00552 2.10548 A38 2.00521 -0.00002 0.00000 0.00144 0.00134 2.00655 A39 1.96876 0.00000 0.00000 0.00026 0.00019 1.96895 A40 1.91891 -0.00001 0.00000 0.00052 0.00054 1.91945 A41 1.88330 0.00000 0.00000 -0.00193 -0.00191 1.88139 A42 1.93033 -0.00001 0.00000 0.00019 0.00020 1.93053 A43 1.91229 0.00001 0.00000 -0.00033 -0.00030 1.91199 A44 1.84556 0.00000 0.00000 0.00131 0.00129 1.84686 A45 1.96896 0.00000 0.00000 -0.00030 -0.00036 1.96860 A46 1.91800 -0.00002 0.00000 -0.00072 -0.00070 1.91730 A47 1.88446 0.00001 0.00000 0.00149 0.00151 1.88597 A48 1.93032 -0.00001 0.00000 0.00001 0.00002 1.93034 A49 1.91245 0.00000 0.00000 -0.00008 -0.00006 1.91239 A50 1.84495 0.00001 0.00000 -0.00036 -0.00037 1.84458 D1 -1.95646 -0.00031 0.00000 -0.01702 -0.01702 -1.97348 D2 2.10167 0.00045 0.00000 -0.00106 -0.00106 2.10060 D3 0.08553 -0.00037 0.00000 -0.01719 -0.01717 0.06836 D4 1.96493 -0.00011 0.00000 0.01545 0.01542 1.98035 D5 -2.10023 -0.00032 0.00000 0.00923 0.00923 -2.09100 D6 -0.08265 0.00036 0.00000 0.02205 0.02205 -0.06060 D7 -0.02014 -0.00001 0.00000 -0.06263 -0.06260 -0.08274 D8 2.52798 0.00009 0.00000 -0.01912 -0.01900 2.50898 D9 -1.81927 0.00004 0.00000 -0.02781 -0.02771 -1.84698 D10 -2.54334 -0.00009 0.00000 -0.03531 -0.03539 -2.57873 D11 0.00477 0.00001 0.00000 0.00820 0.00821 0.01298 D12 1.94070 -0.00004 0.00000 -0.00049 -0.00049 1.94021 D13 1.79881 -0.00002 0.00000 -0.03542 -0.03549 1.76332 D14 -1.93626 0.00008 0.00000 0.00810 0.00810 -1.92815 D15 -0.00032 0.00003 0.00000 -0.00059 -0.00060 -0.00093 D16 -0.05690 0.00018 0.00000 0.00577 0.00578 -0.05111 D17 -2.71725 0.00019 0.00000 0.02879 0.02887 -2.68838 D18 1.94062 0.00017 0.00000 0.01330 0.01330 1.95392 D19 3.13599 -0.00007 0.00000 -0.00198 -0.00200 3.13399 D20 -1.01728 -0.00003 0.00000 0.00027 0.00023 -1.01705 D21 1.10240 -0.00004 0.00000 -0.00139 -0.00137 1.10103 D22 -0.81463 -0.00014 0.00000 -0.00122 -0.00114 -0.81577 D23 1.31529 -0.00010 0.00000 0.00103 0.00108 1.31637 D24 -2.84822 -0.00010 0.00000 -0.00063 -0.00052 -2.84874 D25 1.12288 0.00003 0.00000 -0.00024 -0.00025 1.12263 D26 -3.03039 0.00007 0.00000 0.00201 0.00198 -3.02841 D27 -0.91071 0.00007 0.00000 0.00035 0.00038 -0.91033 D28 0.04922 -0.00020 0.00000 -0.01869 -0.01877 0.03045 D29 2.73054 -0.00020 0.00000 0.01298 0.01306 2.74360 D30 -1.94199 -0.00016 0.00000 -0.00746 -0.00746 -1.94946 D31 1.01745 -0.00002 0.00000 -0.00046 -0.00043 1.01702 D32 -3.13578 0.00001 0.00000 0.00004 0.00005 -3.13572 D33 -1.10274 -0.00001 0.00000 -0.00196 -0.00196 -1.10470 D34 -1.31656 0.00011 0.00000 0.00500 0.00495 -1.31161 D35 0.81340 0.00014 0.00000 0.00549 0.00543 0.81883 D36 2.84643 0.00012 0.00000 0.00350 0.00342 2.84985 D37 3.02850 -0.00001 0.00000 -0.00193 -0.00193 3.02658 D38 -1.12472 0.00002 0.00000 -0.00144 -0.00145 -1.12617 D39 0.90832 0.00000 0.00000 -0.00343 -0.00346 0.90485 D40 -1.80413 -0.00003 0.00000 0.01167 0.01166 -1.79248 D41 1.16395 -0.00005 0.00000 0.00843 0.00845 1.17240 D42 -0.00853 0.00002 0.00000 0.01712 0.01714 0.00861 D43 2.95955 0.00000 0.00000 0.01389 0.01394 2.97349 D44 2.69497 -0.00005 0.00000 -0.00939 -0.00936 2.68561 D45 -0.62012 -0.00007 0.00000 -0.01262 -0.01257 -0.63270 D46 -1.17221 0.00003 0.00000 0.00619 0.00622 -1.16599 D47 0.99126 0.00002 0.00000 0.00702 0.00702 0.99828 D48 2.99613 0.00002 0.00000 0.00777 0.00779 3.00392 D49 -2.96152 0.00002 0.00000 0.00169 0.00172 -2.95980 D50 -0.79805 0.00001 0.00000 0.00251 0.00253 -0.79552 D51 1.20682 0.00001 0.00000 0.00327 0.00330 1.21012 D52 0.59427 0.00008 0.00000 0.02592 0.02590 0.62017 D53 2.75774 0.00006 0.00000 0.02675 0.02671 2.78445 D54 -1.52058 0.00006 0.00000 0.02750 0.02748 -1.49310 D55 -2.96761 0.00000 0.00000 0.00579 0.00577 -2.96184 D56 0.00355 -0.00001 0.00000 0.00654 0.00655 0.01010 D57 0.00221 -0.00002 0.00000 0.00262 0.00263 0.00484 D58 2.97337 -0.00003 0.00000 0.00337 0.00341 2.97678 D59 -1.15767 0.00002 0.00000 0.00984 0.00981 -1.14786 D60 -2.95095 -0.00001 0.00000 0.01601 0.01599 -2.93496 D61 0.61034 0.00009 0.00000 -0.01120 -0.01124 0.59910 D62 1.81172 0.00001 0.00000 0.01049 0.01049 1.82221 D63 0.01845 -0.00003 0.00000 0.01666 0.01667 0.03511 D64 -2.70345 0.00008 0.00000 -0.01055 -0.01057 -2.71402 D65 1.17359 0.00000 0.00000 0.00693 0.00691 1.18050 D66 -0.98932 0.00002 0.00000 0.00768 0.00767 -0.98166 D67 -2.99363 0.00001 0.00000 0.00767 0.00764 -2.98598 D68 -0.57781 -0.00010 0.00000 0.02443 0.02444 -0.55337 D69 -2.74072 -0.00008 0.00000 0.02518 0.02520 -2.71552 D70 1.53816 -0.00009 0.00000 0.02517 0.02518 1.56334 D71 2.96058 -0.00001 0.00000 -0.00147 -0.00149 2.95909 D72 0.79766 0.00001 0.00000 -0.00072 -0.00073 0.79694 D73 -1.20664 0.00000 0.00000 -0.00074 -0.00075 -1.20739 D74 -0.00949 0.00002 0.00000 -0.03041 -0.03041 -0.03990 D75 2.14661 -0.00001 0.00000 -0.03156 -0.03157 2.11504 D76 -2.10949 0.00000 0.00000 -0.03205 -0.03205 -2.14154 D77 -2.16666 0.00003 0.00000 -0.03142 -0.03141 -2.19806 D78 -0.01055 0.00001 0.00000 -0.03257 -0.03257 -0.04312 D79 2.01653 0.00002 0.00000 -0.03306 -0.03304 1.98349 D80 2.08878 0.00002 0.00000 -0.03292 -0.03292 2.05587 D81 -2.03829 0.00000 0.00000 -0.03407 -0.03408 -2.07238 D82 -0.01121 0.00001 0.00000 -0.03456 -0.03456 -0.04577 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.038227 0.001800 NO RMS Displacement 0.010574 0.001200 NO Predicted change in Energy=-3.998331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435279 1.089513 -0.372304 2 6 0 0.440812 0.389752 -1.529734 3 6 0 0.425417 1.790300 -1.544290 4 1 0 -1.400965 1.095428 0.724745 5 1 0 0.763057 -0.324034 -2.266235 6 1 0 0.784918 2.509377 -2.253023 7 1 0 -2.439269 1.081310 -0.820204 8 8 0 -0.712508 -0.074819 -0.853502 9 8 0 -0.720817 2.253586 -0.867774 10 6 0 2.007077 -0.245091 -0.274630 11 1 0 1.859294 -1.320036 -0.380736 12 6 0 3.030600 0.400393 -0.964146 13 1 0 3.695227 -0.146599 -1.624675 14 6 0 3.044796 1.806836 -0.951816 15 1 0 3.718666 2.349775 -1.607434 16 6 0 2.047005 2.464408 -0.244492 17 1 0 1.898020 3.537170 -0.357587 18 6 0 1.497373 0.334990 1.021822 19 6 0 1.491543 1.875941 1.025459 20 1 0 0.485333 -0.059436 1.241043 21 1 0 2.150372 -0.035956 1.839450 22 1 0 0.466964 2.261890 1.202806 23 1 0 2.103478 2.248140 1.873626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312796 0.000000 3 C 2.307995 1.400709 0.000000 4 H 1.097602 2.995463 2.994501 0.000000 5 H 3.227657 1.075066 2.259561 3.955228 0.000000 6 H 3.237652 2.265913 1.071734 3.955305 2.833526 7 H 1.099399 3.045744 3.038650 1.861489 3.784296 8 O 1.452452 1.415367 2.291447 2.081902 2.057964 9 O 1.452932 2.293785 1.409311 2.083278 3.286594 10 C 3.693307 2.105112 2.873413 3.796115 2.349534 11 H 4.081691 2.501132 3.617189 4.205454 2.397679 12 C 4.557327 2.650849 3.009217 4.793140 2.713297 13 H 5.423881 3.299681 3.801276 5.747484 3.006776 14 C 4.573997 3.020405 2.685600 4.804347 3.387423 15 H 5.447656 3.819954 3.341032 5.763945 4.039665 16 C 3.746061 2.921626 2.184821 3.834322 3.675782 17 H 4.135471 3.661096 2.574564 4.244626 4.454209 18 C 3.333667 2.762202 3.138782 3.011127 3.432907 19 C 3.337438 3.137165 2.783446 3.011018 4.025647 20 H 2.758935 2.807305 3.344129 2.271210 3.528193 21 H 4.360668 3.802003 4.214307 3.890320 4.343303 22 H 2.733855 3.312455 2.787590 2.253516 4.336925 23 H 4.348496 4.219114 3.835056 3.863909 5.054825 6 7 8 9 10 6 H 0.000000 7 H 3.806275 0.000000 8 O 3.298334 2.078328 0.000000 9 O 2.061936 2.080763 2.328463 0.000000 10 C 3.604831 4.671935 2.785718 3.746546 0.000000 11 H 4.395923 4.943404 2.896245 4.434518 1.090231 12 C 3.339476 5.513967 3.774775 4.185300 1.392725 13 H 3.989852 6.307692 4.475263 5.082836 2.163833 14 C 2.700695 5.533415 4.203287 3.792952 2.397049 15 H 3.008178 6.336316 5.107090 4.501706 3.382194 16 C 2.372569 4.729806 3.799141 2.844954 2.709960 17 H 2.426527 5.005731 4.484111 2.960774 3.784742 18 C 3.995017 4.409898 2.927175 3.488832 1.508999 19 C 3.413064 4.414657 3.491962 2.936236 2.540626 20 H 4.347073 3.755441 2.412919 3.354396 2.155791 21 H 5.009143 5.420964 3.930596 4.562322 2.129226 22 H 3.479238 3.732630 3.328628 2.387088 3.292372 23 H 4.340055 5.408767 4.556659 3.935980 3.292491 11 12 13 14 15 11 H 0.000000 12 C 2.161527 0.000000 13 H 2.508981 1.085001 0.000000 14 C 3.392473 1.406568 2.166035 0.000000 15 H 4.292966 2.165027 2.496543 1.085688 0.000000 16 C 3.791544 2.396980 3.382143 1.388630 2.159908 17 H 4.857415 3.389693 4.290177 2.159227 2.507345 18 C 2.199378 2.509807 3.473677 2.907936 3.988294 19 C 3.510967 2.916241 3.996260 2.515350 3.480908 20 H 2.471244 3.398924 4.303877 3.852590 4.936857 21 H 2.581243 2.970750 3.794599 3.462230 4.475742 22 H 4.156486 3.838369 4.921092 3.390381 4.298690 23 H 4.227724 3.510936 4.528415 3.010639 3.838872 16 17 18 19 20 16 C 0.000000 17 H 1.088948 0.000000 18 C 2.537728 3.509593 0.000000 19 C 1.505857 2.199482 1.540966 0.000000 20 H 3.318948 4.181731 1.108086 2.191944 0.000000 21 H 3.256580 4.202128 1.110191 2.179905 1.769462 22 H 2.152258 2.471657 2.192588 1.109131 2.321713 23 H 2.129879 2.584980 2.180155 1.110128 2.888505 21 22 23 21 H 0.000000 22 H 2.918779 0.000000 23 H 2.284832 1.768719 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 -2.360103 0.029227 0.361567 2 6 0 -0.627991 -0.729803 -0.969856 3 6 0 -0.628476 0.669885 -1.023303 4 1 0 -2.207695 0.064897 1.447950 5 1 0 -0.395369 -1.468312 -1.715682 6 1 0 -0.339058 1.363753 -1.787108 7 1 0 -3.406543 0.023487 0.024508 8 8 0 -1.707074 -1.158474 -0.160483 9 8 0 -1.689625 1.168520 -0.241330 10 6 0 1.056876 -1.352824 0.127672 11 1 0 0.885951 -2.427989 0.069284 12 6 0 2.007613 -0.741779 -0.686212 13 1 0 2.590738 -1.316532 -1.398147 14 6 0 2.039511 0.664105 -0.716290 15 1 0 2.645109 1.178749 -1.455960 16 6 0 1.131523 1.355591 0.074721 17 1 0 0.983780 2.426907 -0.052797 18 6 0 0.696681 -0.729741 1.453985 19 6 0 0.709309 0.810642 1.413516 20 1 0 -0.290385 -1.102993 1.791976 21 1 0 1.429606 -1.087585 2.207173 22 1 0 -0.285604 1.216412 1.688597 23 1 0 1.413400 1.197027 2.179902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000878 1.0974930 1.0231850 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 383.3596869106 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009653 0.000510 0.003152 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.539119453333E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 0.000330766 -0.001010648 -0.000390041 2 6 -0.000611448 -0.000356166 -0.000067576 3 6 0.000342391 -0.000054389 0.000317839 4 1 -0.000085946 0.000184502 0.000046966 5 1 0.000129019 0.000144861 -0.000056003 6 1 -0.000198589 0.000233619 -0.000038414 7 1 0.000849412 0.000209512 0.000019507 8 8 -0.000591470 0.000080931 0.000288011 9 8 -0.000215076 0.000518481 -0.000120643 10 6 0.000410679 0.000018682 0.000368720 11 1 -0.000090167 -0.000042748 -0.000098479 12 6 0.000097249 0.000194038 -0.000185318 13 1 -0.000013260 0.000014967 0.000046455 14 6 -0.000101014 -0.000204020 0.000053617 15 1 0.000046897 0.000001068 0.000009604 16 6 -0.000438770 0.000043634 -0.000437143 17 1 0.000147467 0.000017665 0.000170529 18 6 -0.000117144 0.000000087 -0.000007021 19 6 0.000081240 0.000000757 0.000100486 20 1 -0.000075781 0.000021807 -0.000038249 21 1 -0.000047925 0.000003888 0.000033429 22 1 0.000104141 -0.000012201 0.000014062 23 1 0.000047331 -0.000008327 -0.000030338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010648 RMS 0.000260500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785209 RMS 0.000134594 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12993 0.00167 0.00320 0.00416 0.00535 Eigenvalues --- 0.01082 0.01225 0.01412 0.01708 0.02245 Eigenvalues --- 0.02341 0.02396 0.02674 0.02957 0.03086 Eigenvalues --- 0.03122 0.03271 0.03304 0.03889 0.03982 Eigenvalues --- 0.04674 0.04690 0.05752 0.05963 0.06311 Eigenvalues --- 0.06620 0.06634 0.07164 0.07359 0.07512 Eigenvalues --- 0.07977 0.09547 0.09599 0.10290 0.10433 Eigenvalues --- 0.10617 0.10761 0.12951 0.15211 0.15786 Eigenvalues --- 0.22589 0.24183 0.24478 0.25110 0.25169 Eigenvalues --- 0.25442 0.26405 0.26492 0.26822 0.26851 Eigenvalues --- 0.27017 0.27613 0.31476 0.32060 0.33230 Eigenvalues --- 0.34301 0.35604 0.37864 0.43145 0.43465 Eigenvalues --- 0.48604 0.55915 0.61202 Eigenvectors required to have negative eigenvalues: R8 R11 R5 D8 R16 1 0.59210 0.55988 -0.16212 0.15733 0.15480 R13 D10 R18 D9 D17 1 -0.15189 -0.15052 -0.15028 0.11431 -0.11224 RFO step: Lambda0=6.176359267D-08 Lambda=-5.58310680D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715849 RMS(Int)= 0.00005061 Iteration 2 RMS(Cart)= 0.00005253 RMS(Int)= 0.00002765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07417 0.00005 0.00000 0.00037 0.00037 2.07454 R2 2.07756 -0.00079 0.00000 -0.00270 -0.00270 2.07487 R3 2.74474 -0.00063 0.00000 -0.00253 -0.00255 2.74219 R4 2.74564 0.00002 0.00000 -0.00012 -0.00013 2.74551 R5 2.64696 0.00034 0.00000 0.00053 0.00053 2.64749 R6 2.03158 -0.00002 0.00000 -0.00159 -0.00159 2.02999 R7 2.67466 0.00004 0.00000 -0.00312 -0.00311 2.67154 R8 3.97809 0.00015 0.00000 0.03699 0.03699 4.01507 R9 2.02528 0.00012 0.00000 0.00192 0.00192 2.02721 R10 2.66321 -0.00022 0.00000 0.00246 0.00247 2.66568 R11 4.12871 -0.00014 0.00000 -0.03993 -0.03994 4.08877 R12 2.06024 0.00006 0.00000 -0.00045 -0.00045 2.05979 R13 2.63187 0.00010 0.00000 -0.00172 -0.00171 2.63016 R14 2.85159 0.00006 0.00000 -0.00158 -0.00159 2.85000 R15 2.05036 -0.00004 0.00000 0.00025 0.00025 2.05060 R16 2.65803 -0.00015 0.00000 -0.00092 -0.00089 2.65714 R17 2.05165 0.00002 0.00000 -0.00018 -0.00018 2.05147 R18 2.62413 0.00000 0.00000 0.00211 0.00212 2.62626 R19 2.05781 -0.00002 0.00000 0.00052 0.00052 2.05833 R20 2.84566 0.00003 0.00000 0.00160 0.00160 2.84726 R21 2.91200 0.00001 0.00000 0.00008 0.00006 2.91207 R22 2.09398 0.00005 0.00000 0.00053 0.00053 2.09451 R23 2.09796 0.00000 0.00000 -0.00008 -0.00008 2.09788 R24 2.09595 -0.00010 0.00000 -0.00073 -0.00073 2.09522 R25 2.09784 0.00000 0.00000 -0.00002 -0.00002 2.09782 A1 2.02171 0.00013 0.00000 0.00426 0.00426 2.02597 A2 1.89642 0.00012 0.00000 0.00363 0.00363 1.90005 A3 1.89774 -0.00020 0.00000 -0.00173 -0.00173 1.89601 A4 1.88965 -0.00016 0.00000 -0.00242 -0.00242 1.88724 A5 1.89242 -0.00049 0.00000 -0.00607 -0.00607 1.88635 A6 1.85937 0.00066 0.00000 0.00226 0.00224 1.86161 A7 2.29168 -0.00011 0.00000 0.00461 0.00449 2.29616 A8 1.90097 0.00010 0.00000 0.00270 0.00269 1.90366 A9 1.89221 -0.00012 0.00000 -0.00635 -0.00636 1.88585 A10 1.93225 0.00002 0.00000 0.00374 0.00366 1.93591 A11 1.55600 0.00008 0.00000 -0.01006 -0.01002 1.54599 A12 1.79510 0.00002 0.00000 -0.00104 -0.00102 1.79409 A13 2.31048 0.00008 0.00000 -0.00217 -0.00235 2.30814 A14 1.90990 0.00003 0.00000 -0.00217 -0.00219 1.90772 A15 1.86938 0.00004 0.00000 0.00664 0.00661 1.87599 A16 1.94949 -0.00013 0.00000 -0.00699 -0.00708 1.94241 A17 1.50820 -0.00001 0.00000 0.01238 0.01240 1.52060 A18 1.78918 0.00002 0.00000 0.00170 0.00172 1.79090 A19 1.87618 -0.00038 0.00000 -0.00118 -0.00117 1.87501 A20 1.87577 -0.00040 0.00000 -0.00146 -0.00144 1.87433 A21 1.70971 -0.00006 0.00000 0.00051 0.00050 1.71021 A22 1.68288 0.00001 0.00000 -0.00737 -0.00735 1.67553 A23 1.71630 -0.00001 0.00000 -0.01037 -0.01034 1.70596 A24 2.10413 -0.00001 0.00000 0.00021 0.00017 2.10430 A25 2.00078 0.00003 0.00000 0.00220 0.00216 2.00294 A26 2.08911 0.00001 0.00000 0.00527 0.00517 2.09428 A27 2.11521 0.00001 0.00000 -0.00046 -0.00047 2.11474 A28 2.05613 -0.00001 0.00000 0.00109 0.00110 2.05723 A29 2.09815 0.00001 0.00000 -0.00030 -0.00030 2.09785 A30 2.09557 -0.00004 0.00000 0.00066 0.00066 2.09622 A31 2.06089 0.00008 0.00000 -0.00089 -0.00088 2.06002 A32 2.11387 -0.00002 0.00000 0.00016 0.00015 2.11402 A33 1.65506 0.00002 0.00000 0.00614 0.00616 1.66122 A34 1.71189 0.00005 0.00000 0.00162 0.00162 1.71351 A35 1.67838 0.00003 0.00000 0.00949 0.00952 1.68789 A36 2.10820 0.00003 0.00000 -0.00143 -0.00146 2.10674 A37 2.10548 -0.00006 0.00000 -0.00386 -0.00396 2.10152 A38 2.00655 -0.00001 0.00000 -0.00121 -0.00126 2.00529 A39 1.96895 -0.00004 0.00000 -0.00013 -0.00017 1.96878 A40 1.91945 0.00004 0.00000 -0.00044 -0.00042 1.91903 A41 1.88139 0.00001 0.00000 0.00136 0.00137 1.88276 A42 1.93053 0.00002 0.00000 -0.00032 -0.00031 1.93022 A43 1.91199 -0.00002 0.00000 0.00027 0.00029 1.91227 A44 1.84686 0.00000 0.00000 -0.00073 -0.00074 1.84612 A45 1.96860 0.00004 0.00000 0.00044 0.00040 1.96900 A46 1.91730 -0.00005 0.00000 0.00006 0.00008 1.91738 A47 1.88597 0.00001 0.00000 -0.00099 -0.00098 1.88499 A48 1.93034 0.00002 0.00000 -0.00022 -0.00021 1.93012 A49 1.91239 -0.00003 0.00000 0.00008 0.00009 1.91249 A50 1.84458 0.00001 0.00000 0.00062 0.00062 1.84520 D1 -1.97348 -0.00010 0.00000 -0.00390 -0.00390 -1.97738 D2 2.10060 -0.00024 0.00000 -0.01000 -0.01000 2.09060 D3 0.06836 0.00007 0.00000 -0.00289 -0.00290 0.06546 D4 1.98035 0.00029 0.00000 0.00353 0.00353 1.98388 D5 -2.09100 -0.00001 0.00000 0.00362 0.00363 -2.08737 D6 -0.06060 -0.00010 0.00000 -0.00104 -0.00104 -0.06164 D7 -0.08274 0.00011 0.00000 0.04232 0.04233 -0.04041 D8 2.50898 0.00000 0.00000 0.01476 0.01480 2.52378 D9 -1.84698 0.00005 0.00000 0.01899 0.01903 -1.82795 D10 -2.57873 0.00006 0.00000 0.02097 0.02094 -2.55779 D11 0.01298 -0.00004 0.00000 -0.00659 -0.00659 0.00640 D12 1.94021 0.00000 0.00000 -0.00236 -0.00236 1.93785 D13 1.76332 0.00004 0.00000 0.02400 0.02397 1.78729 D14 -1.92815 -0.00006 0.00000 -0.00356 -0.00355 -1.93171 D15 -0.00093 -0.00002 0.00000 0.00068 0.00067 -0.00025 D16 -0.05111 0.00000 0.00000 0.00584 0.00584 -0.04527 D17 -2.68838 0.00002 0.00000 -0.01126 -0.01125 -2.69963 D18 1.95392 -0.00008 0.00000 -0.00075 -0.00076 1.95316 D19 3.13399 0.00006 0.00000 0.00122 0.00122 3.13521 D20 -1.01705 0.00004 0.00000 -0.00020 -0.00021 -1.01726 D21 1.10103 0.00004 0.00000 0.00119 0.00121 1.10223 D22 -0.81577 -0.00006 0.00000 -0.00011 -0.00008 -0.81585 D23 1.31637 -0.00008 0.00000 -0.00153 -0.00151 1.31486 D24 -2.84874 -0.00007 0.00000 -0.00014 -0.00009 -2.84883 D25 1.12263 -0.00002 0.00000 0.00125 0.00125 1.12388 D26 -3.02841 -0.00004 0.00000 -0.00016 -0.00018 -3.02859 D27 -0.91033 -0.00003 0.00000 0.00123 0.00124 -0.90910 D28 0.03045 0.00007 0.00000 0.00462 0.00460 0.03505 D29 2.74360 0.00005 0.00000 -0.01556 -0.01552 2.72808 D30 -1.94946 0.00001 0.00000 -0.00286 -0.00284 -1.95230 D31 1.01702 -0.00002 0.00000 -0.00021 -0.00020 1.01682 D32 -3.13572 0.00003 0.00000 -0.00002 -0.00001 -3.13573 D33 -1.10470 0.00003 0.00000 0.00106 0.00106 -1.10364 D34 -1.31161 -0.00011 0.00000 -0.00377 -0.00379 -1.31540 D35 0.81883 -0.00006 0.00000 -0.00357 -0.00360 0.81523 D36 2.84985 -0.00006 0.00000 -0.00249 -0.00253 2.84732 D37 3.02658 0.00003 0.00000 0.00071 0.00072 3.02730 D38 -1.12617 0.00008 0.00000 0.00091 0.00091 -1.12526 D39 0.90485 0.00008 0.00000 0.00198 0.00198 0.90684 D40 -1.79248 0.00000 0.00000 -0.00841 -0.00841 -1.80089 D41 1.17240 0.00002 0.00000 -0.00631 -0.00631 1.16610 D42 0.00861 -0.00007 0.00000 -0.01242 -0.01241 -0.00380 D43 2.97349 -0.00005 0.00000 -0.01033 -0.01030 2.96318 D44 2.68561 0.00001 0.00000 0.00700 0.00702 2.69263 D45 -0.63270 0.00003 0.00000 0.00910 0.00913 -0.62357 D46 -1.16599 -0.00008 0.00000 -0.00551 -0.00550 -1.17149 D47 0.99828 -0.00006 0.00000 -0.00635 -0.00634 0.99194 D48 3.00392 -0.00003 0.00000 -0.00670 -0.00669 2.99723 D49 -2.95980 -0.00001 0.00000 -0.00142 -0.00140 -2.96120 D50 -0.79552 0.00001 0.00000 -0.00226 -0.00225 -0.79777 D51 1.21012 0.00004 0.00000 -0.00261 -0.00259 1.20753 D52 0.62017 -0.00008 0.00000 -0.01918 -0.01919 0.60098 D53 2.78445 -0.00005 0.00000 -0.02001 -0.02003 2.76441 D54 -1.49310 -0.00003 0.00000 -0.02036 -0.02038 -1.51348 D55 -2.96184 -0.00006 0.00000 -0.00390 -0.00391 -2.96575 D56 0.01010 -0.00001 0.00000 -0.00433 -0.00433 0.00577 D57 0.00484 -0.00004 0.00000 -0.00184 -0.00184 0.00300 D58 2.97678 0.00001 0.00000 -0.00228 -0.00226 2.97451 D59 -1.14786 -0.00004 0.00000 -0.00663 -0.00664 -1.15451 D60 -2.93496 -0.00011 0.00000 -0.01210 -0.01212 -2.94707 D61 0.59910 0.00000 0.00000 0.00760 0.00757 0.60667 D62 1.82221 0.00001 0.00000 -0.00702 -0.00702 1.81519 D63 0.03511 -0.00007 0.00000 -0.01249 -0.01249 0.02262 D64 -2.71402 0.00005 0.00000 0.00721 0.00720 -2.70682 D65 1.18050 0.00000 0.00000 -0.00526 -0.00527 1.17522 D66 -0.98166 -0.00002 0.00000 -0.00534 -0.00534 -0.98700 D67 -2.98598 -0.00001 0.00000 -0.00557 -0.00558 -2.99156 D68 -0.55337 -0.00003 0.00000 -0.01758 -0.01757 -0.57094 D69 -2.71552 -0.00005 0.00000 -0.01765 -0.01764 -2.73316 D70 1.56334 -0.00004 0.00000 -0.01788 -0.01788 1.54546 D71 2.95909 0.00007 0.00000 0.00104 0.00103 2.96012 D72 0.79694 0.00005 0.00000 0.00097 0.00096 0.79790 D73 -1.20739 0.00006 0.00000 0.00074 0.00073 -1.20666 D74 -0.03990 0.00008 0.00000 0.02242 0.02242 -0.01749 D75 2.11504 0.00006 0.00000 0.02266 0.02265 2.13769 D76 -2.14154 0.00006 0.00000 0.02333 0.02333 -2.11821 D77 -2.19806 0.00004 0.00000 0.02332 0.02333 -2.17474 D78 -0.04312 0.00002 0.00000 0.02356 0.02356 -0.01956 D79 1.98349 0.00002 0.00000 0.02423 0.02424 2.00773 D80 2.05587 0.00004 0.00000 0.02424 0.02424 2.08010 D81 -2.07238 0.00002 0.00000 0.02448 0.02447 -2.04791 D82 -0.04577 0.00003 0.00000 0.02515 0.02515 -0.02062 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.025063 0.001800 NO RMS Displacement 0.007160 0.001200 NO Predicted change in Energy=-2.834666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434109 1.091110 -0.372315 2 6 0 0.437119 0.393273 -1.531976 3 6 0 0.428885 1.794223 -1.538786 4 1 0 -1.403731 1.096548 0.725049 5 1 0 0.767578 -0.321012 -2.263109 6 1 0 0.776042 2.514039 -2.254429 7 1 0 -2.433271 1.087936 -0.827515 8 8 0 -0.713903 -0.072154 -0.855863 9 8 0 -0.719120 2.257103 -0.862273 10 6 0 2.018217 -0.249673 -0.266658 11 1 0 1.871518 -1.324296 -0.375056 12 6 0 3.034172 0.399701 -0.961869 13 1 0 3.701473 -0.146161 -1.620850 14 6 0 3.039753 1.805777 -0.956306 15 1 0 3.710324 2.350240 -1.613880 16 6 0 2.036002 2.460084 -0.252185 17 1 0 1.888196 3.533567 -0.362597 18 6 0 1.495900 0.332228 1.022960 19 6 0 1.493570 1.873225 1.025124 20 1 0 0.480043 -0.059454 1.230568 21 1 0 2.137437 -0.039730 1.849102 22 1 0 0.472275 2.261299 1.213976 23 1 0 2.116741 2.244965 1.865259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309390 0.000000 3 C 2.307763 1.400990 0.000000 4 H 1.097798 2.996245 2.995026 0.000000 5 H 3.227478 1.074226 2.261321 3.956405 0.000000 6 H 3.232932 2.265933 1.072752 3.954488 2.835076 7 H 1.097971 3.036109 3.032604 1.862923 3.780409 8 O 1.451102 1.413719 2.292534 2.083509 2.058411 9 O 1.452863 2.293306 1.410618 2.082107 3.289269 10 C 3.705053 2.124684 2.884753 3.808612 2.356905 11 H 4.094065 2.519129 3.627757 4.218764 2.406244 12 C 4.559732 2.658900 3.010821 4.798569 2.711106 13 H 5.428064 3.309818 3.805477 5.754188 3.008456 14 C 4.568067 3.016665 2.675079 4.803593 3.375462 15 H 5.439860 3.814485 3.329059 5.761587 4.027013 16 C 3.732317 2.909639 2.163686 3.827006 3.658853 17 H 4.123518 3.651646 2.557015 4.237785 4.441341 18 C 3.332814 2.766305 3.136637 3.013435 3.428618 19 C 3.337042 3.137692 2.777307 3.014569 4.019230 20 H 2.749002 2.799724 3.332875 2.267266 3.515234 21 H 4.355392 3.809234 4.214300 3.885163 4.343490 22 H 2.742255 3.321296 2.792444 2.261657 4.341157 23 H 4.352776 4.217950 3.826167 3.874617 5.044591 6 7 8 9 10 6 H 0.000000 7 H 3.790718 0.000000 8 O 3.296106 2.074329 0.000000 9 O 2.059035 2.075205 2.329272 0.000000 10 C 3.623857 4.681827 2.800563 3.759215 0.000000 11 H 4.411907 4.955279 2.912634 4.446933 1.089993 12 C 3.352654 5.512227 3.779146 4.188921 1.391822 13 H 4.004527 6.307730 4.481766 5.088493 2.162845 14 C 2.703913 5.521401 4.198410 3.787038 2.396670 15 H 3.007847 6.321039 5.100624 4.493724 3.381979 16 C 2.366303 4.710435 3.786638 2.829152 2.709854 17 H 2.419784 4.987217 4.473863 2.945697 3.786690 18 C 4.002471 4.408371 2.928605 3.487916 1.508158 19 C 3.417742 4.412373 3.492212 2.933535 2.539814 20 H 4.342313 3.746947 2.403926 3.344310 2.154959 21 H 5.021364 5.415467 3.930397 4.559267 2.129491 22 H 3.490843 3.739875 3.337102 2.393794 3.299575 23 H 4.340704 5.412241 4.559176 3.934677 3.282986 11 12 13 14 15 11 H 0.000000 12 C 2.160620 0.000000 13 H 2.507736 1.085132 0.000000 14 C 3.391163 1.406099 2.165539 0.000000 15 H 4.291632 2.164926 2.496427 1.085591 0.000000 16 C 3.789945 2.396909 3.382240 1.389755 2.160933 17 H 4.857908 3.390208 4.290872 2.159591 2.507214 18 C 2.199911 2.512047 3.476081 2.910726 3.991112 19 C 3.511053 2.914252 3.994238 2.514218 3.479350 20 H 2.472662 3.397230 4.302989 3.848846 4.932770 21 H 2.582189 2.983084 3.807637 3.477123 4.492012 22 H 4.164060 3.842286 4.925426 3.392575 4.299958 23 H 4.221228 3.498476 4.514623 3.001011 3.828185 16 17 18 19 20 16 C 0.000000 17 H 1.089222 0.000000 18 C 2.538794 3.510305 0.000000 19 C 1.506703 2.199599 1.541001 0.000000 20 H 3.311742 4.175029 1.108368 2.191961 0.000000 21 H 3.267226 4.209773 1.110150 2.180115 1.769160 22 H 2.152762 2.471656 2.192170 1.108743 2.320825 23 H 2.129875 2.583810 2.180246 1.110117 2.896887 21 22 23 21 H 0.000000 22 H 2.910478 0.000000 23 H 2.284846 1.768814 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 -2.359186 0.014816 0.360797 2 6 0 -0.628387 -0.715930 -0.982195 3 6 0 -0.627398 0.684793 -1.009536 4 1 0 -2.211027 0.035865 1.448348 5 1 0 -0.383464 -1.443557 -1.733549 6 1 0 -0.354071 1.391142 -1.769247 7 1 0 -3.401474 0.013725 0.015578 8 8 0 -1.703353 -1.161525 -0.179391 9 8 0 -1.692759 1.167353 -0.220875 10 6 0 1.074937 -1.354196 0.115797 11 1 0 0.909845 -2.428962 0.040243 12 6 0 2.014870 -0.723785 -0.694311 13 1 0 2.603620 -1.284891 -1.412674 14 6 0 2.030959 0.682124 -0.710913 15 1 0 2.630820 1.211179 -1.444927 16 6 0 1.113334 1.355230 0.086777 17 1 0 0.962113 2.428246 -0.023559 18 6 0 0.698349 -0.749190 1.444966 19 6 0 0.707162 0.791639 1.423767 20 1 0 -0.292061 -1.129000 1.766389 21 1 0 1.422299 -1.114709 2.203072 22 1 0 -0.285157 1.191249 1.715187 23 1 0 1.419614 1.170074 2.186367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998859 1.0980899 1.0235590 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 383.3910376078 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007006 -0.000027 -0.002170 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.542289211626E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.000198263 0.000281058 -0.000034224 2 6 0.000146234 -0.000176846 -0.000207404 3 6 0.000259479 0.000310064 0.000103896 4 1 -0.000142860 -0.000130544 -0.000111032 5 1 0.000134469 0.000073745 -0.000027698 6 1 0.000045302 -0.000098219 -0.000104373 7 1 -0.000272708 -0.000006138 0.000191374 8 8 0.000099135 -0.000386702 0.000225279 9 8 0.000083752 0.000203895 0.000099752 10 6 -0.000041103 -0.000024558 -0.000046847 11 1 -0.000071676 0.000012363 0.000033819 12 6 0.000042088 0.000010380 -0.000016936 13 1 0.000003457 -0.000007183 0.000005737 14 6 0.000101980 0.000023664 0.000025526 15 1 0.000017570 0.000005973 0.000023652 16 6 -0.000303263 -0.000120537 -0.000258770 17 1 -0.000021192 0.000002744 0.000056736 18 6 0.000052018 0.000008454 0.000007806 19 6 0.000069348 0.000022768 0.000038917 20 1 -0.000017038 -0.000013770 -0.000029178 21 1 -0.000009918 0.000013076 0.000013852 22 1 -0.000015351 0.000012608 0.000031632 23 1 0.000038538 -0.000016292 -0.000021517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386702 RMS 0.000125321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412190 RMS 0.000071502 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12970 0.00111 0.00325 0.00405 0.00479 Eigenvalues --- 0.01082 0.01232 0.01406 0.01708 0.02245 Eigenvalues --- 0.02355 0.02395 0.02693 0.02957 0.03086 Eigenvalues --- 0.03125 0.03276 0.03305 0.03892 0.03997 Eigenvalues --- 0.04678 0.04692 0.05785 0.05962 0.06302 Eigenvalues --- 0.06620 0.06634 0.07164 0.07325 0.07471 Eigenvalues --- 0.07964 0.09475 0.09592 0.10290 0.10434 Eigenvalues --- 0.10603 0.10742 0.12952 0.15212 0.15752 Eigenvalues --- 0.22617 0.24183 0.24479 0.25111 0.25169 Eigenvalues --- 0.25453 0.26401 0.26492 0.26811 0.26855 Eigenvalues --- 0.27016 0.27613 0.31555 0.32052 0.33286 Eigenvalues --- 0.34304 0.35614 0.37865 0.43152 0.43452 Eigenvalues --- 0.48605 0.55802 0.61005 Eigenvectors required to have negative eigenvalues: R8 R11 R5 D8 R16 1 -0.58782 -0.56441 0.16241 -0.15726 -0.15509 R13 D10 R18 D9 D17 1 0.15183 0.15170 0.15033 -0.11513 0.11443 RFO step: Lambda0=2.393158628D-07 Lambda=-1.27292046D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522269 RMS(Int)= 0.00002336 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07454 -0.00012 0.00000 -0.00047 -0.00047 2.07407 R2 2.07487 0.00017 0.00000 0.00190 0.00190 2.07677 R3 2.74219 0.00041 0.00000 0.00099 0.00098 2.74317 R4 2.74551 0.00029 0.00000 -0.00127 -0.00128 2.74423 R5 2.64749 0.00018 0.00000 -0.00030 -0.00031 2.64718 R6 2.02999 0.00001 0.00000 -0.00105 -0.00105 2.02894 R7 2.67154 0.00032 0.00000 -0.00173 -0.00173 2.66981 R8 4.01507 -0.00006 0.00000 0.02423 0.02422 4.03929 R9 2.02721 0.00002 0.00000 0.00080 0.00080 2.02801 R10 2.66568 0.00024 0.00000 0.00196 0.00196 2.66764 R11 4.08877 -0.00016 0.00000 -0.02554 -0.02554 4.06323 R12 2.05979 -0.00001 0.00000 -0.00053 -0.00053 2.05925 R13 2.63016 0.00004 0.00000 -0.00136 -0.00135 2.62881 R14 2.85000 -0.00001 0.00000 -0.00105 -0.00105 2.84896 R15 2.05060 0.00000 0.00000 0.00031 0.00031 2.05091 R16 2.65714 0.00000 0.00000 0.00006 0.00008 2.65722 R17 2.05147 0.00000 0.00000 -0.00030 -0.00030 2.05117 R18 2.62626 0.00005 0.00000 0.00123 0.00123 2.62749 R19 2.05833 0.00000 0.00000 0.00042 0.00042 2.05875 R20 2.84726 0.00000 0.00000 0.00088 0.00088 2.84814 R21 2.91207 0.00000 0.00000 0.00001 0.00001 2.91207 R22 2.09451 0.00002 0.00000 0.00043 0.00043 2.09494 R23 2.09788 0.00000 0.00000 -0.00014 -0.00014 2.09774 R24 2.09522 0.00002 0.00000 -0.00021 -0.00021 2.09501 R25 2.09782 0.00000 0.00000 0.00004 0.00004 2.09786 A1 2.02597 -0.00021 0.00000 -0.00044 -0.00044 2.02553 A2 1.90005 -0.00010 0.00000 -0.00108 -0.00107 1.89897 A3 1.89601 0.00012 0.00000 0.00041 0.00041 1.89642 A4 1.88724 0.00015 0.00000 0.00041 0.00041 1.88765 A5 1.88635 0.00017 0.00000 0.00091 0.00091 1.88727 A6 1.86161 -0.00012 0.00000 -0.00019 -0.00021 1.86140 A7 2.29616 -0.00002 0.00000 0.00427 0.00422 2.30038 A8 1.90366 -0.00001 0.00000 0.00119 0.00118 1.90484 A9 1.88585 0.00000 0.00000 -0.00325 -0.00326 1.88259 A10 1.93591 0.00005 0.00000 0.00252 0.00248 1.93839 A11 1.54599 -0.00001 0.00000 -0.00877 -0.00874 1.53725 A12 1.79409 -0.00001 0.00000 -0.00110 -0.00109 1.79300 A13 2.30814 -0.00006 0.00000 -0.00395 -0.00401 2.30413 A14 1.90772 0.00001 0.00000 -0.00131 -0.00131 1.90641 A15 1.87599 -0.00002 0.00000 0.00342 0.00340 1.87940 A16 1.94241 0.00005 0.00000 -0.00162 -0.00166 1.94076 A17 1.52060 0.00003 0.00000 0.00937 0.00940 1.53000 A18 1.79090 -0.00001 0.00000 -0.00097 -0.00096 1.78993 A19 1.87501 0.00003 0.00000 0.00019 0.00018 1.87519 A20 1.87433 0.00009 0.00000 0.00060 0.00060 1.87493 A21 1.71021 -0.00001 0.00000 0.00092 0.00092 1.71113 A22 1.67553 0.00001 0.00000 -0.00406 -0.00405 1.67148 A23 1.70596 0.00001 0.00000 -0.00717 -0.00716 1.69881 A24 2.10430 0.00002 0.00000 0.00064 0.00063 2.10493 A25 2.00294 -0.00001 0.00000 0.00096 0.00095 2.00389 A26 2.09428 -0.00002 0.00000 0.00280 0.00276 2.09704 A27 2.11474 0.00000 0.00000 -0.00032 -0.00032 2.11442 A28 2.05723 0.00000 0.00000 0.00104 0.00105 2.05828 A29 2.09785 0.00001 0.00000 -0.00057 -0.00057 2.09728 A30 2.09622 0.00001 0.00000 0.00062 0.00062 2.09685 A31 2.06002 -0.00001 0.00000 -0.00122 -0.00122 2.05880 A32 2.11402 0.00000 0.00000 0.00039 0.00039 2.11442 A33 1.66122 0.00004 0.00000 0.00444 0.00445 1.66567 A34 1.71351 -0.00002 0.00000 -0.00185 -0.00186 1.71165 A35 1.68789 0.00003 0.00000 0.00727 0.00728 1.69518 A36 2.10674 0.00001 0.00000 -0.00033 -0.00033 2.10641 A37 2.10152 -0.00003 0.00000 -0.00274 -0.00279 2.09873 A38 2.00529 -0.00001 0.00000 -0.00085 -0.00085 2.00444 A39 1.96878 0.00001 0.00000 -0.00014 -0.00016 1.96862 A40 1.91903 -0.00001 0.00000 -0.00081 -0.00080 1.91823 A41 1.88276 0.00000 0.00000 0.00123 0.00124 1.88399 A42 1.93022 -0.00001 0.00000 -0.00029 -0.00029 1.92993 A43 1.91227 0.00000 0.00000 0.00038 0.00038 1.91266 A44 1.84612 0.00001 0.00000 -0.00033 -0.00033 1.84579 A45 1.96900 0.00000 0.00000 0.00013 0.00011 1.96911 A46 1.91738 0.00000 0.00000 0.00063 0.00063 1.91801 A47 1.88499 0.00000 0.00000 -0.00106 -0.00106 1.88394 A48 1.93012 0.00000 0.00000 -0.00021 -0.00021 1.92992 A49 1.91249 0.00000 0.00000 -0.00007 -0.00007 1.91242 A50 1.84520 0.00001 0.00000 0.00060 0.00059 1.84579 D1 -1.97738 -0.00011 0.00000 -0.00708 -0.00708 -1.98446 D2 2.09060 0.00012 0.00000 -0.00609 -0.00609 2.08451 D3 0.06546 -0.00009 0.00000 -0.00726 -0.00725 0.05821 D4 1.98388 -0.00004 0.00000 0.00343 0.00343 1.98731 D5 -2.08737 -0.00011 0.00000 0.00376 0.00376 -2.08361 D6 -0.06164 0.00009 0.00000 0.00459 0.00458 -0.05706 D7 -0.04041 0.00003 0.00000 0.02627 0.02627 -0.01414 D8 2.52378 0.00005 0.00000 0.01139 0.01142 2.53520 D9 -1.82795 0.00004 0.00000 0.01134 0.01137 -1.81658 D10 -2.55779 -0.00002 0.00000 0.01040 0.01037 -2.54742 D11 0.00640 0.00000 0.00000 -0.00447 -0.00447 0.00192 D12 1.93785 -0.00001 0.00000 -0.00452 -0.00453 1.93332 D13 1.78729 0.00000 0.00000 0.01271 0.01268 1.79997 D14 -1.93171 0.00002 0.00000 -0.00216 -0.00216 -1.93387 D15 -0.00025 0.00001 0.00000 -0.00221 -0.00222 -0.00247 D16 -0.04527 0.00005 0.00000 0.00730 0.00730 -0.03797 D17 -2.69963 0.00004 0.00000 -0.00587 -0.00586 -2.70549 D18 1.95316 0.00004 0.00000 0.00357 0.00357 1.95672 D19 3.13521 -0.00003 0.00000 0.00255 0.00255 3.13776 D20 -1.01726 0.00000 0.00000 0.00247 0.00246 -1.01481 D21 1.10223 -0.00002 0.00000 0.00296 0.00296 1.10520 D22 -0.81585 -0.00006 0.00000 0.00256 0.00258 -0.81328 D23 1.31486 -0.00004 0.00000 0.00248 0.00249 1.31734 D24 -2.84883 -0.00005 0.00000 0.00298 0.00299 -2.84584 D25 1.12388 -0.00001 0.00000 0.00303 0.00303 1.12691 D26 -3.02859 0.00001 0.00000 0.00295 0.00294 -3.02565 D27 -0.90910 0.00000 0.00000 0.00344 0.00345 -0.90565 D28 0.03505 -0.00005 0.00000 -0.00015 -0.00016 0.03490 D29 2.72808 -0.00007 0.00000 -0.01256 -0.01258 2.71550 D30 -1.95230 -0.00003 0.00000 -0.00303 -0.00302 -1.95532 D31 1.01682 -0.00001 0.00000 0.00235 0.00236 1.01919 D32 -3.13573 0.00001 0.00000 0.00265 0.00266 -3.13307 D33 -1.10364 0.00000 0.00000 0.00300 0.00300 -1.10064 D34 -1.31540 0.00004 0.00000 0.00216 0.00215 -1.31325 D35 0.81523 0.00007 0.00000 0.00247 0.00245 0.81768 D36 2.84732 0.00006 0.00000 0.00281 0.00279 2.85011 D37 3.02730 -0.00001 0.00000 0.00179 0.00180 3.02910 D38 -1.12526 0.00001 0.00000 0.00210 0.00210 -1.12316 D39 0.90684 0.00000 0.00000 0.00244 0.00244 0.90927 D40 -1.80089 -0.00001 0.00000 -0.00574 -0.00574 -1.80663 D41 1.16610 -0.00001 0.00000 -0.00480 -0.00479 1.16130 D42 -0.00380 -0.00001 0.00000 -0.00705 -0.00705 -0.01085 D43 2.96318 -0.00001 0.00000 -0.00611 -0.00610 2.95708 D44 2.69263 -0.00002 0.00000 0.00455 0.00455 2.69718 D45 -0.62357 -0.00002 0.00000 0.00549 0.00550 -0.61807 D46 -1.17149 0.00001 0.00000 -0.00327 -0.00327 -1.17476 D47 0.99194 0.00000 0.00000 -0.00436 -0.00436 0.98757 D48 2.99723 0.00000 0.00000 -0.00450 -0.00450 2.99273 D49 -2.96120 0.00002 0.00000 -0.00094 -0.00094 -2.96214 D50 -0.79777 0.00001 0.00000 -0.00203 -0.00203 -0.79980 D51 1.20753 0.00001 0.00000 -0.00217 -0.00217 1.20536 D52 0.60098 0.00002 0.00000 -0.01178 -0.01179 0.58919 D53 2.76441 0.00001 0.00000 -0.01287 -0.01288 2.75153 D54 -1.51348 0.00002 0.00000 -0.01301 -0.01302 -1.52650 D55 -2.96575 -0.00001 0.00000 -0.00202 -0.00202 -2.96777 D56 0.00577 -0.00002 0.00000 -0.00331 -0.00331 0.00246 D57 0.00300 -0.00001 0.00000 -0.00106 -0.00106 0.00193 D58 2.97451 -0.00002 0.00000 -0.00236 -0.00236 2.97216 D59 -1.15451 -0.00001 0.00000 -0.00441 -0.00442 -1.15893 D60 -2.94707 -0.00002 0.00000 -0.00493 -0.00494 -2.95202 D61 0.60667 0.00005 0.00000 0.00632 0.00631 0.61298 D62 1.81519 -0.00001 0.00000 -0.00570 -0.00570 1.80949 D63 0.02262 -0.00002 0.00000 -0.00622 -0.00623 0.01640 D64 -2.70682 0.00005 0.00000 0.00503 0.00502 -2.70179 D65 1.17522 0.00001 0.00000 -0.00345 -0.00346 1.17176 D66 -0.98700 0.00002 0.00000 -0.00374 -0.00374 -0.99074 D67 -2.99156 0.00001 0.00000 -0.00420 -0.00420 -2.99576 D68 -0.57094 -0.00005 0.00000 -0.01257 -0.01256 -0.58350 D69 -2.73316 -0.00005 0.00000 -0.01285 -0.01285 -2.74601 D70 1.54546 -0.00005 0.00000 -0.01331 -0.01330 1.53216 D71 2.96012 0.00000 0.00000 -0.00208 -0.00209 2.95803 D72 0.79790 0.00001 0.00000 -0.00237 -0.00237 0.79553 D73 -1.20666 0.00000 0.00000 -0.00283 -0.00283 -1.20949 D74 -0.01749 0.00002 0.00000 0.01449 0.01449 -0.00300 D75 2.13769 0.00001 0.00000 0.01524 0.01524 2.15293 D76 -2.11821 0.00002 0.00000 0.01580 0.01580 -2.10240 D77 -2.17474 0.00002 0.00000 0.01587 0.01587 -2.15886 D78 -0.01956 0.00002 0.00000 0.01662 0.01662 -0.00294 D79 2.00773 0.00002 0.00000 0.01719 0.01719 2.02492 D80 2.08010 0.00002 0.00000 0.01622 0.01622 2.09632 D81 -2.04791 0.00002 0.00000 0.01697 0.01697 -2.03094 D82 -0.02062 0.00002 0.00000 0.01753 0.01753 -0.00308 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.019311 0.001800 NO RMS Displacement 0.005224 0.001200 NO Predicted change in Energy=-6.291008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435259 1.095937 -0.372946 2 6 0 0.434747 0.395614 -1.532768 3 6 0 0.431451 1.796432 -1.536618 4 1 0 -1.408972 1.099945 0.724282 5 1 0 0.770143 -0.321260 -2.258280 6 1 0 0.772413 2.513584 -2.258522 7 1 0 -2.433836 1.093973 -0.831848 8 8 0 -0.714136 -0.068443 -0.853992 9 8 0 -0.716753 2.260516 -0.859105 10 6 0 2.026615 -0.252874 -0.262204 11 1 0 1.881219 -1.327249 -0.371969 12 6 0 3.037436 0.399963 -0.960220 13 1 0 3.706886 -0.144332 -1.618588 14 6 0 3.036931 1.806103 -0.958457 15 1 0 3.704967 2.352187 -1.616999 16 6 0 2.028148 2.456769 -0.256872 17 1 0 1.877977 3.530236 -0.366433 18 6 0 1.496171 0.329318 1.023310 19 6 0 1.495003 1.870320 1.025076 20 1 0 0.478034 -0.061316 1.222777 21 1 0 2.130243 -0.043296 1.854804 22 1 0 0.475653 2.258950 1.222453 23 1 0 2.126033 2.241759 1.859489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309233 0.000000 3 C 2.308556 1.400827 0.000000 4 H 1.097551 2.998275 2.997319 0.000000 5 H 3.229045 1.073670 2.262770 3.957783 0.000000 6 H 3.230934 2.264185 1.073177 3.956506 2.834845 7 H 1.098977 3.034429 3.033153 1.863310 3.781941 8 O 1.451621 1.412804 2.292620 2.082997 2.058890 9 O 1.452187 2.292953 1.411655 2.081636 3.291523 10 C 3.717005 2.137502 2.892807 3.821849 2.359602 11 H 4.107415 2.531402 3.635329 4.233013 2.409290 12 C 4.564458 2.664925 3.012228 4.806045 2.710303 13 H 5.434293 3.317499 3.808117 5.762748 3.010809 14 C 4.565922 3.015075 2.668875 4.805863 3.369502 15 H 5.435785 3.811773 3.321330 5.762125 4.021412 16 C 3.722972 2.900896 2.150170 3.823274 3.647692 17 H 4.111373 3.642678 2.543196 4.230840 4.431749 18 C 3.336243 2.768492 3.136763 3.020453 3.423332 19 C 3.337750 3.137111 2.774685 3.019441 4.013587 20 H 2.747046 2.793508 3.326809 2.271082 3.502950 21 H 4.355861 3.813527 4.215712 3.887302 4.341036 22 H 2.747632 3.326400 2.797918 2.267879 4.342777 23 H 4.356544 4.216172 3.821448 3.884416 5.036222 6 7 8 9 10 6 H 0.000000 7 H 3.785594 0.000000 8 O 3.293842 2.075830 0.000000 9 O 2.059133 2.076039 2.328966 0.000000 10 C 3.634777 4.694051 2.809972 3.768221 0.000000 11 H 4.420468 4.969257 2.924519 4.456324 1.089711 12 C 3.359065 5.516607 3.782193 4.191160 1.391108 13 H 4.010631 6.313543 4.487293 5.092022 2.162145 14 C 2.705318 5.518374 4.194680 3.782395 2.396851 15 H 3.006240 6.315416 5.096087 4.487139 3.382112 16 C 2.363620 4.700756 3.775363 2.817034 2.709649 17 H 2.415751 4.974306 4.461754 2.930450 3.787464 18 C 4.008150 4.412626 2.927103 3.488559 1.507602 19 C 3.423148 4.414370 3.488552 2.931596 2.539224 20 H 4.340071 3.746354 2.394638 3.339559 2.154058 21 H 5.029989 5.416853 3.927938 4.558315 2.129878 22 H 3.502869 3.747326 3.338260 2.398899 3.304384 23 H 4.343293 5.417851 4.557035 3.933514 3.276379 11 12 13 14 15 11 H 0.000000 12 C 2.160125 0.000000 13 H 2.507272 1.085296 0.000000 14 C 3.390801 1.406141 2.165365 0.000000 15 H 4.291201 2.165210 2.496520 1.085430 0.000000 16 C 3.788618 2.396625 3.382034 1.390407 2.161622 17 H 4.857489 3.390507 4.291299 2.160163 2.507910 18 C 2.199837 2.512942 3.477244 2.912427 3.992745 19 C 3.510748 2.912465 3.992519 2.513179 3.478031 20 H 2.472798 3.395408 4.301829 3.846166 4.929749 21 H 2.582453 2.990625 3.815817 3.486659 4.502390 22 H 4.168768 3.844819 4.928300 3.394346 4.301123 23 H 4.216296 3.489072 4.504392 2.993384 3.819843 16 17 18 19 20 16 C 0.000000 17 H 1.089443 0.000000 18 C 2.539274 3.510418 0.000000 19 C 1.507169 2.199611 1.541004 0.000000 20 H 3.306504 4.169494 1.108597 2.191924 0.000000 21 H 3.274130 4.215171 1.110076 2.180345 1.769061 22 H 2.153550 2.471283 2.191939 1.108633 2.320268 23 H 2.129506 2.583880 2.180218 1.110139 2.902664 21 22 23 21 H 0.000000 22 H 2.904802 0.000000 23 H 2.285064 1.769142 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 -2.360910 0.004620 0.358920 2 6 0 -0.627706 -0.704252 -0.992400 3 6 0 -0.627429 0.696556 -0.999646 4 1 0 -2.217378 0.011150 1.447025 5 1 0 -0.373882 -1.423883 -1.747697 6 1 0 -0.363626 1.410932 -1.755809 7 1 0 -3.402852 0.004666 0.009480 8 8 0 -1.698688 -1.163130 -0.193372 9 8 0 -1.695243 1.165807 -0.204443 10 6 0 1.089112 -1.354659 0.102324 11 1 0 0.929767 -2.428835 0.011635 12 6 0 2.021301 -0.706619 -0.701573 13 1 0 2.614931 -1.254549 -1.426309 14 6 0 2.024968 0.699516 -0.703550 15 1 0 2.620261 1.241960 -1.431244 16 6 0 1.098877 1.354972 0.100169 17 1 0 0.940886 2.428636 0.004413 18 6 0 0.700889 -0.767775 1.435634 19 6 0 0.704279 0.773223 1.433368 20 1 0 -0.291167 -1.154774 1.743922 21 1 0 1.419219 -1.140381 2.195527 22 1 0 -0.287001 1.165481 1.737610 23 1 0 1.422003 1.144681 2.194486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003378 1.0981934 1.0235908 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 383.3990062083 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006390 0.000098 -0.001919 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543007546958E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.000396072 0.000138707 -0.000180623 2 6 0.000151573 -0.000273402 -0.000100248 3 6 0.000210452 0.000328486 0.000124952 4 1 -0.000161185 -0.000109531 -0.000004362 5 1 0.000094564 0.000061043 -0.000057957 6 1 0.000066736 -0.000056798 -0.000084653 7 1 0.000205366 -0.000017347 0.000332116 8 8 -0.000010425 -0.000432020 0.000100872 9 8 -0.000035498 0.000402325 -0.000007386 10 6 -0.000134978 0.000005483 -0.000096459 11 1 -0.000053354 -0.000009972 0.000059072 12 6 0.000096564 0.000043352 -0.000033242 13 1 -0.000000150 -0.000000864 0.000003853 14 6 0.000105503 -0.000066617 -0.000012831 15 1 0.000021448 0.000002990 0.000027114 16 6 -0.000222938 -0.000051231 -0.000195807 17 1 -0.000013821 0.000012488 0.000037817 18 6 0.000027094 0.000012664 0.000027420 19 6 0.000015076 0.000014040 0.000055693 20 1 0.000004296 -0.000022536 0.000009828 21 1 0.000023922 0.000023205 -0.000006863 22 1 -0.000000318 0.000009533 0.000000153 23 1 0.000006146 -0.000014001 0.000001539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432020 RMS 0.000133462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362817 RMS 0.000070834 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12945 0.00107 0.00327 0.00407 0.00578 Eigenvalues --- 0.01085 0.01236 0.01412 0.01708 0.02246 Eigenvalues --- 0.02376 0.02397 0.02773 0.02957 0.03086 Eigenvalues --- 0.03129 0.03276 0.03304 0.03894 0.04021 Eigenvalues --- 0.04684 0.04693 0.05804 0.05965 0.06305 Eigenvalues --- 0.06620 0.06634 0.07162 0.07221 0.07428 Eigenvalues --- 0.07942 0.09150 0.09587 0.10290 0.10434 Eigenvalues --- 0.10599 0.10740 0.12952 0.15209 0.15820 Eigenvalues --- 0.22640 0.24181 0.24479 0.25110 0.25169 Eigenvalues --- 0.25479 0.26389 0.26489 0.26782 0.26851 Eigenvalues --- 0.27013 0.27613 0.31613 0.32046 0.33330 Eigenvalues --- 0.34305 0.35617 0.37859 0.43153 0.43463 Eigenvalues --- 0.48605 0.55624 0.60714 Eigenvectors required to have negative eigenvalues: R8 R11 R5 D8 R16 1 -0.58423 -0.56888 0.16269 -0.15637 -0.15528 R13 R18 D10 D17 D9 1 0.15178 0.15027 0.15020 0.12046 -0.11715 RFO step: Lambda0=3.023531225D-07 Lambda=-6.06414975D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235861 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07407 -0.00001 0.00000 0.00027 0.00027 2.07434 R2 2.07677 -0.00033 0.00000 -0.00328 -0.00328 2.07348 R3 2.74317 0.00034 0.00000 0.00125 0.00125 2.74442 R4 2.74423 0.00036 0.00000 0.00056 0.00055 2.74479 R5 2.64718 0.00031 0.00000 0.00021 0.00021 2.64738 R6 2.02894 0.00003 0.00000 -0.00051 -0.00051 2.02843 R7 2.66981 0.00025 0.00000 -0.00053 -0.00053 2.66928 R8 4.03929 -0.00007 0.00000 0.01302 0.01302 4.05231 R9 2.02801 0.00004 0.00000 0.00050 0.00050 2.02851 R10 2.66764 0.00026 0.00000 0.00136 0.00137 2.66901 R11 4.06323 -0.00013 0.00000 -0.01167 -0.01167 4.05156 R12 2.05925 0.00001 0.00000 -0.00024 -0.00024 2.05902 R13 2.62881 0.00008 0.00000 -0.00077 -0.00076 2.62805 R14 2.84896 0.00002 0.00000 -0.00038 -0.00038 2.84857 R15 2.05091 0.00000 0.00000 0.00009 0.00009 2.05101 R16 2.65722 -0.00004 0.00000 0.00021 0.00021 2.65743 R17 2.05117 0.00000 0.00000 -0.00014 -0.00014 2.05102 R18 2.62749 0.00010 0.00000 0.00055 0.00055 2.62804 R19 2.05875 0.00001 0.00000 0.00024 0.00024 2.05899 R20 2.84814 0.00004 0.00000 0.00059 0.00059 2.84873 R21 2.91207 0.00002 0.00000 -0.00003 -0.00003 2.91204 R22 2.09494 0.00001 0.00000 0.00004 0.00004 2.09498 R23 2.09774 0.00000 0.00000 0.00004 0.00004 2.09778 R24 2.09501 0.00000 0.00000 -0.00011 -0.00011 2.09491 R25 2.09786 0.00000 0.00000 -0.00003 -0.00003 2.09783 A1 2.02553 -0.00019 0.00000 -0.00259 -0.00259 2.02294 A2 1.89897 -0.00007 0.00000 -0.00056 -0.00056 1.89841 A3 1.89642 0.00011 0.00000 0.00145 0.00145 1.89787 A4 1.88765 0.00005 0.00000 0.00056 0.00056 1.88820 A5 1.88727 0.00008 0.00000 0.00045 0.00045 1.88772 A6 1.86140 0.00003 0.00000 0.00098 0.00098 1.86238 A7 2.30038 -0.00004 0.00000 0.00091 0.00089 2.30127 A8 1.90484 0.00002 0.00000 0.00112 0.00112 1.90596 A9 1.88259 -0.00003 0.00000 -0.00167 -0.00167 1.88093 A10 1.93839 0.00002 0.00000 0.00221 0.00219 1.94058 A11 1.53725 0.00002 0.00000 -0.00413 -0.00412 1.53312 A12 1.79300 -0.00001 0.00000 -0.00148 -0.00147 1.79152 A13 2.30413 -0.00006 0.00000 -0.00302 -0.00303 2.30110 A14 1.90641 0.00003 0.00000 -0.00010 -0.00010 1.90631 A15 1.87940 -0.00002 0.00000 0.00152 0.00152 1.88091 A16 1.94076 0.00003 0.00000 0.00005 0.00004 1.94079 A17 1.53000 0.00002 0.00000 0.00401 0.00402 1.53402 A18 1.78993 0.00000 0.00000 -0.00032 -0.00031 1.78962 A19 1.87519 -0.00003 0.00000 -0.00084 -0.00084 1.87434 A20 1.87493 -0.00004 0.00000 -0.00079 -0.00079 1.87414 A21 1.71113 -0.00001 0.00000 -0.00004 -0.00004 1.71110 A22 1.67148 0.00002 0.00000 -0.00199 -0.00199 1.66948 A23 1.69881 0.00001 0.00000 -0.00261 -0.00260 1.69620 A24 2.10493 0.00002 0.00000 0.00101 0.00101 2.10594 A25 2.00389 -0.00001 0.00000 0.00011 0.00010 2.00399 A26 2.09704 -0.00002 0.00000 0.00082 0.00081 2.09785 A27 2.11442 0.00000 0.00000 0.00005 0.00005 2.11447 A28 2.05828 0.00000 0.00000 0.00032 0.00032 2.05860 A29 2.09728 0.00000 0.00000 -0.00029 -0.00029 2.09699 A30 2.09685 0.00000 0.00000 0.00016 0.00016 2.09701 A31 2.05880 0.00001 0.00000 -0.00037 -0.00036 2.05843 A32 2.11442 0.00000 0.00000 0.00014 0.00014 2.11455 A33 1.66567 0.00004 0.00000 0.00288 0.00288 1.66855 A34 1.71165 -0.00002 0.00000 -0.00056 -0.00056 1.71109 A35 1.69518 0.00002 0.00000 0.00252 0.00253 1.69770 A36 2.10641 0.00001 0.00000 -0.00004 -0.00004 2.10637 A37 2.09873 -0.00003 0.00000 -0.00115 -0.00116 2.09757 A38 2.00444 0.00000 0.00000 -0.00080 -0.00081 2.00363 A39 1.96862 0.00001 0.00000 0.00009 0.00010 1.96872 A40 1.91823 -0.00001 0.00000 -0.00016 -0.00016 1.91806 A41 1.88399 0.00000 0.00000 -0.00003 -0.00003 1.88396 A42 1.92993 0.00000 0.00000 0.00007 0.00007 1.93001 A43 1.91266 -0.00001 0.00000 -0.00021 -0.00021 1.91244 A44 1.84579 0.00001 0.00000 0.00025 0.00025 1.84603 A45 1.96911 0.00000 0.00000 -0.00011 -0.00011 1.96900 A46 1.91801 0.00000 0.00000 0.00017 0.00017 1.91818 A47 1.88394 0.00000 0.00000 -0.00022 -0.00022 1.88372 A48 1.92992 0.00001 0.00000 0.00011 0.00011 1.93002 A49 1.91242 -0.00001 0.00000 -0.00011 -0.00011 1.91231 A50 1.84579 0.00000 0.00000 0.00017 0.00017 1.84596 D1 -1.98446 -0.00013 0.00000 -0.00810 -0.00810 -1.99256 D2 2.08451 0.00011 0.00000 -0.00487 -0.00487 2.07964 D3 0.05821 -0.00002 0.00000 -0.00617 -0.00617 0.05204 D4 1.98731 0.00001 0.00000 0.00510 0.00510 1.99241 D5 -2.08361 -0.00010 0.00000 0.00314 0.00314 -2.08048 D6 -0.05706 0.00002 0.00000 0.00450 0.00451 -0.05255 D7 -0.01414 0.00001 0.00000 0.01240 0.01240 -0.00174 D8 2.53520 0.00002 0.00000 0.00636 0.00637 2.54157 D9 -1.81658 0.00003 0.00000 0.00670 0.00670 -1.80988 D10 -2.54742 -0.00002 0.00000 0.00325 0.00324 -2.54418 D11 0.00192 -0.00001 0.00000 -0.00279 -0.00279 -0.00087 D12 1.93332 0.00000 0.00000 -0.00246 -0.00246 1.93087 D13 1.79997 -0.00001 0.00000 0.00525 0.00524 1.80522 D14 -1.93387 0.00001 0.00000 -0.00079 -0.00079 -1.93466 D15 -0.00247 0.00001 0.00000 -0.00045 -0.00045 -0.00292 D16 -0.03797 0.00002 0.00000 0.00561 0.00561 -0.03236 D17 -2.70549 0.00002 0.00000 -0.00112 -0.00112 -2.70661 D18 1.95672 0.00000 0.00000 0.00346 0.00346 1.96018 D19 3.13776 -0.00003 0.00000 -0.00001 -0.00001 3.13775 D20 -1.01481 0.00000 0.00000 0.00057 0.00056 -1.01424 D21 1.10520 -0.00002 0.00000 0.00047 0.00047 1.10566 D22 -0.81328 -0.00006 0.00000 -0.00116 -0.00116 -0.81444 D23 1.31734 -0.00004 0.00000 -0.00059 -0.00059 1.31676 D24 -2.84584 -0.00006 0.00000 -0.00069 -0.00068 -2.84652 D25 1.12691 -0.00004 0.00000 0.00008 0.00008 1.12699 D26 -3.02565 -0.00002 0.00000 0.00065 0.00065 -3.02500 D27 -0.90565 -0.00003 0.00000 0.00056 0.00056 -0.90509 D28 0.03490 -0.00001 0.00000 -0.00116 -0.00116 0.03373 D29 2.71550 -0.00003 0.00000 -0.00698 -0.00699 2.70851 D30 -1.95532 0.00000 0.00000 -0.00269 -0.00269 -1.95801 D31 1.01919 -0.00003 0.00000 0.00027 0.00027 1.01946 D32 -3.13307 -0.00001 0.00000 0.00077 0.00078 -3.13230 D33 -1.10064 -0.00001 0.00000 0.00038 0.00038 -1.10026 D34 -1.31325 0.00003 0.00000 0.00154 0.00154 -1.31171 D35 0.81768 0.00005 0.00000 0.00205 0.00204 0.81972 D36 2.85011 0.00005 0.00000 0.00166 0.00165 2.85176 D37 3.02910 0.00000 0.00000 0.00062 0.00062 3.02972 D38 -1.12316 0.00002 0.00000 0.00112 0.00112 -1.12204 D39 0.90927 0.00002 0.00000 0.00073 0.00073 0.91000 D40 -1.80663 0.00000 0.00000 -0.00217 -0.00217 -1.80880 D41 1.16130 0.00001 0.00000 -0.00171 -0.00171 1.15960 D42 -0.01085 0.00001 0.00000 -0.00323 -0.00323 -0.01408 D43 2.95708 0.00001 0.00000 -0.00277 -0.00277 2.95432 D44 2.69718 -0.00003 0.00000 0.00194 0.00194 2.69913 D45 -0.61807 -0.00002 0.00000 0.00241 0.00241 -0.61566 D46 -1.17476 -0.00001 0.00000 0.00094 0.00094 -1.17382 D47 0.98757 0.00000 0.00000 0.00098 0.00098 0.98855 D48 2.99273 0.00000 0.00000 0.00117 0.00117 2.99390 D49 -2.96214 0.00000 0.00000 0.00226 0.00226 -2.95987 D50 -0.79980 0.00001 0.00000 0.00230 0.00230 -0.79750 D51 1.20536 0.00001 0.00000 0.00249 0.00249 1.20785 D52 0.58919 0.00003 0.00000 -0.00283 -0.00283 0.58637 D53 2.75153 0.00003 0.00000 -0.00279 -0.00279 2.74874 D54 -1.52650 0.00003 0.00000 -0.00260 -0.00260 -1.52909 D55 -2.96777 -0.00002 0.00000 -0.00230 -0.00230 -2.97007 D56 0.00246 -0.00001 0.00000 -0.00271 -0.00271 -0.00026 D57 0.00193 -0.00001 0.00000 -0.00181 -0.00181 0.00013 D58 2.97216 0.00000 0.00000 -0.00222 -0.00222 2.96994 D59 -1.15893 -0.00001 0.00000 -0.00135 -0.00135 -1.16028 D60 -2.95202 -0.00001 0.00000 -0.00249 -0.00249 -2.95451 D61 0.61298 0.00003 0.00000 0.00314 0.00314 0.61612 D62 1.80949 0.00000 0.00000 -0.00176 -0.00176 1.80772 D63 0.01640 -0.00001 0.00000 -0.00290 -0.00290 0.01349 D64 -2.70179 0.00004 0.00000 0.00273 0.00273 -2.69907 D65 1.17176 0.00003 0.00000 0.00115 0.00115 1.17291 D66 -0.99074 0.00002 0.00000 0.00097 0.00097 -0.98977 D67 -2.99576 0.00002 0.00000 0.00080 0.00080 -2.99496 D68 -0.58350 -0.00003 0.00000 -0.00353 -0.00353 -0.58703 D69 -2.74601 -0.00003 0.00000 -0.00371 -0.00371 -2.74972 D70 1.53216 -0.00004 0.00000 -0.00389 -0.00388 1.52827 D71 2.95803 0.00002 0.00000 0.00160 0.00160 2.95963 D72 0.79553 0.00001 0.00000 0.00142 0.00142 0.79695 D73 -1.20949 0.00000 0.00000 0.00125 0.00125 -1.20825 D74 -0.00300 0.00000 0.00000 0.00336 0.00336 0.00036 D75 2.15293 0.00000 0.00000 0.00357 0.00357 2.15650 D76 -2.10240 0.00000 0.00000 0.00378 0.00378 -2.09862 D77 -2.15886 0.00000 0.00000 0.00345 0.00345 -2.15542 D78 -0.00294 0.00000 0.00000 0.00366 0.00366 0.00072 D79 2.02492 0.00000 0.00000 0.00387 0.00387 2.02879 D80 2.09632 -0.00001 0.00000 0.00323 0.00323 2.09955 D81 -2.03094 0.00000 0.00000 0.00344 0.00344 -2.02749 D82 -0.00308 0.00000 0.00000 0.00365 0.00365 0.00057 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.013541 0.001800 NO RMS Displacement 0.002360 0.001200 NO Predicted change in Energy=-2.880498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436660 1.098349 -0.373996 2 6 0 0.432837 0.397202 -1.533335 3 6 0 0.432060 1.798136 -1.535149 4 1 0 -1.416137 1.100647 0.723505 5 1 0 0.771243 -0.319748 -2.256973 6 1 0 0.770999 2.513470 -2.260197 7 1 0 -2.432433 1.097118 -0.834834 8 8 0 -0.714333 -0.067169 -0.852468 9 8 0 -0.715963 2.263404 -0.856635 10 6 0 2.030468 -0.254692 -0.260144 11 1 0 1.884438 -1.328820 -0.370245 12 6 0 3.038821 0.399352 -0.959792 13 1 0 3.708682 -0.144189 -1.618446 14 6 0 3.036097 1.805602 -0.959209 15 1 0 3.703762 2.352299 -1.617495 16 6 0 2.024955 2.454952 -0.259221 17 1 0 1.874402 3.528582 -0.367930 18 6 0 1.497879 0.327955 1.024038 19 6 0 1.495024 1.868938 1.024626 20 1 0 0.479912 -0.063725 1.222441 21 1 0 2.131488 -0.043115 1.856605 22 1 0 0.475801 2.256694 1.224056 23 1 0 2.127772 2.241593 1.857169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308829 0.000000 3 C 2.308699 1.400936 0.000000 4 H 1.097696 3.001145 3.000641 0.000000 5 H 3.229774 1.073400 2.263075 3.960481 0.000000 6 H 3.230183 2.263023 1.073442 3.960065 2.833220 7 H 1.097241 3.031099 3.031038 1.860455 3.780679 8 O 1.452283 1.412523 2.293390 2.083271 2.059943 9 O 1.452480 2.293551 1.412378 2.083049 3.293236 10 C 3.723528 2.144389 2.897352 3.831918 2.361611 11 H 4.113497 2.537533 3.639266 4.241744 2.411881 12 C 4.567459 2.668353 3.013774 4.813726 2.709556 13 H 5.437563 3.321371 3.809962 5.770452 3.011160 14 C 4.565987 3.014991 2.666978 4.811536 3.366135 15 H 5.435312 3.811619 3.319324 5.767173 4.018512 16 C 3.719720 2.896988 2.143995 3.826357 3.641671 17 H 4.107213 3.638931 2.537163 4.232464 4.426634 18 C 3.340587 2.771149 3.137968 3.029664 3.422361 19 C 3.338371 3.136465 2.772608 3.025856 4.010374 20 H 2.751777 2.794454 3.327630 2.280286 3.500964 21 H 4.360069 3.817196 4.216902 3.895863 4.341465 22 H 2.748279 3.326073 2.797392 2.272977 4.340841 23 H 4.357783 4.215459 3.818366 3.891817 5.032574 6 7 8 9 10 6 H 0.000000 7 H 3.781494 0.000000 8 O 3.293572 2.075511 0.000000 9 O 2.059994 2.075324 2.330578 0.000000 10 C 3.639945 4.698420 2.814240 3.773525 0.000000 11 H 4.424349 4.973569 2.928807 4.461248 1.089586 12 C 3.362077 5.516984 3.783560 4.193296 1.390704 13 H 4.013100 6.314126 4.489511 5.094540 2.161851 14 C 2.706347 5.515636 4.193375 3.781277 2.396830 15 H 3.006683 6.311967 5.094964 4.485619 3.382118 16 C 2.362146 4.695035 3.770509 2.811800 2.709650 17 H 2.414255 4.967781 4.457102 2.923953 3.788026 18 C 4.011363 4.415243 2.927675 3.490557 1.507399 19 C 3.424865 4.413413 3.486151 2.929711 2.539122 20 H 4.342285 3.749892 2.394051 3.341887 2.153776 21 H 5.033401 5.419719 3.929167 4.559570 2.129694 22 H 3.506152 3.747195 3.335972 2.397837 3.305586 23 H 4.343668 5.417764 4.555225 3.930907 3.274740 11 12 13 14 15 11 H 0.000000 12 C 2.160265 0.000000 13 H 2.507832 1.085346 0.000000 14 C 3.390840 1.406252 2.165328 0.000000 15 H 4.291412 2.165346 2.496493 1.085355 0.000000 16 C 3.788008 2.396709 3.382006 1.390701 2.161907 17 H 4.857413 3.390907 4.291575 2.160511 2.508309 18 C 2.199627 2.513003 3.477541 2.912529 3.992692 19 C 3.510409 2.912200 3.992341 2.512871 3.477494 20 H 2.471803 3.394790 4.301403 3.845525 4.929059 21 H 2.583203 2.991843 3.817557 3.487819 4.503269 22 H 4.169168 3.845515 4.929054 3.394885 4.301545 23 H 4.215262 3.486995 4.502347 2.991175 3.816975 16 17 18 19 20 16 C 0.000000 17 H 1.089571 0.000000 18 C 2.539425 3.510465 0.000000 19 C 1.507482 2.199445 1.540986 0.000000 20 H 3.305483 4.168760 1.108618 2.191979 0.000000 21 H 3.275425 4.215646 1.110100 2.180189 1.769263 22 H 2.153902 2.471479 2.191959 1.108577 2.320423 23 H 2.129601 2.582945 2.180111 1.110121 2.903930 21 22 23 21 H 0.000000 22 H 2.903539 0.000000 23 H 2.284711 1.769200 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 -2.362597 -0.001042 0.357180 2 6 0 -0.627829 -0.698565 -0.997343 3 6 0 -0.628223 0.702368 -0.994578 4 1 0 -2.225033 -0.002288 1.446222 5 1 0 -0.368898 -1.413198 -1.755263 6 1 0 -0.368327 1.420016 -1.749371 7 1 0 -3.401876 -0.000722 0.005274 8 8 0 -1.695951 -1.165057 -0.199395 9 8 0 -1.697064 1.165518 -0.195903 10 6 0 1.096320 -1.354667 0.095931 11 1 0 0.938932 -2.428425 -0.001391 12 6 0 2.024490 -0.698433 -0.705264 13 1 0 2.619990 -1.239888 -1.433399 14 6 0 2.022419 0.707808 -0.699891 15 1 0 2.616220 1.256584 -1.423935 16 6 0 1.092043 1.354961 0.106113 17 1 0 0.931185 2.428946 0.017535 18 6 0 0.704098 -0.776133 1.431488 19 6 0 0.701952 0.764841 1.437311 20 1 0 -0.287032 -1.168386 1.736171 21 1 0 1.422812 -1.149928 2.190467 22 1 0 -0.290000 1.152016 1.745645 23 1 0 1.420110 1.134766 2.198740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002194 1.0979355 1.0231568 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 383.3696676602 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002999 0.000008 -0.001064 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543149696443E-02 A.U. after 15 cycles NFock= 14 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 0.000238521 0.000088083 0.000258344 2 6 0.000047406 -0.000054661 0.000035934 3 6 0.000077642 0.000097940 0.000091838 4 1 0.000063059 -0.000028224 -0.000088197 5 1 0.000047411 0.000011094 -0.000009393 6 1 0.000020264 -0.000014541 -0.000013866 7 1 -0.000505181 -0.000022108 -0.000131934 8 8 0.000079656 0.000073370 -0.000034654 9 8 0.000038240 -0.000146649 -0.000015437 10 6 -0.000117565 0.000008617 -0.000064454 11 1 -0.000014820 -0.000000847 0.000029462 12 6 0.000040581 0.000036912 -0.000016926 13 1 0.000003102 -0.000003398 0.000000476 14 6 0.000049363 -0.000050497 -0.000026550 15 1 0.000005283 0.000003320 0.000009362 16 6 -0.000089028 -0.000025521 -0.000030596 17 1 -0.000006767 0.000004352 -0.000004602 18 6 0.000018486 0.000016648 0.000002197 19 6 0.000012185 0.000002426 0.000003166 20 1 -0.000008634 -0.000004848 0.000007704 21 1 0.000002494 0.000005838 0.000000056 22 1 -0.000003139 0.000005227 -0.000002987 23 1 0.000001440 -0.000002532 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505181 RMS 0.000087307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513901 RMS 0.000048922 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12958 -0.00069 0.00317 0.00416 0.00669 Eigenvalues --- 0.01084 0.01224 0.01407 0.01708 0.02246 Eigenvalues --- 0.02359 0.02391 0.02685 0.02957 0.03085 Eigenvalues --- 0.03126 0.03279 0.03304 0.03893 0.04009 Eigenvalues --- 0.04682 0.04693 0.05941 0.05981 0.06325 Eigenvalues --- 0.06620 0.06633 0.07120 0.07167 0.07433 Eigenvalues --- 0.07938 0.08937 0.09589 0.10290 0.10434 Eigenvalues --- 0.10607 0.10747 0.12953 0.15210 0.16049 Eigenvalues --- 0.22648 0.24179 0.24479 0.25110 0.25169 Eigenvalues --- 0.25469 0.26389 0.26491 0.26787 0.26851 Eigenvalues --- 0.27013 0.27613 0.31654 0.32046 0.33355 Eigenvalues --- 0.34305 0.35615 0.37857 0.43151 0.43488 Eigenvalues --- 0.48605 0.55595 0.60663 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R16 D8 1 0.57815 0.57567 -0.16311 0.15510 0.15173 R13 R18 D10 D29 D17 1 -0.15142 -0.15073 -0.15057 0.12028 -0.11949 RFO step: Lambda0=1.054339650D-07 Lambda=-6.88117337D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.03070565 RMS(Int)= 0.00140778 Iteration 2 RMS(Cart)= 0.00104828 RMS(Int)= 0.00068161 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00068160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 -0.00009 0.00000 -0.00409 -0.00409 2.07025 R2 2.07348 0.00051 0.00000 0.03462 0.03462 2.10810 R3 2.74442 0.00004 0.00000 0.00203 0.00157 2.74599 R4 2.74479 0.00001 0.00000 -0.01204 -0.01249 2.73230 R5 2.64738 -0.00003 0.00000 -0.00266 -0.00282 2.64456 R6 2.02843 0.00001 0.00000 -0.00704 -0.00704 2.02139 R7 2.66928 -0.00001 0.00000 -0.01747 -0.01729 2.65199 R8 4.05231 -0.00008 0.00000 0.17947 0.17913 4.23144 R9 2.02851 0.00001 0.00000 0.00621 0.00621 2.03472 R10 2.66901 0.00002 0.00000 0.01447 0.01466 2.68367 R11 4.05156 -0.00007 0.00000 -0.18272 -0.18283 3.86873 R12 2.05902 0.00000 0.00000 -0.00362 -0.00362 2.05540 R13 2.62805 0.00005 0.00000 -0.00939 -0.00893 2.61912 R14 2.84857 0.00000 0.00000 -0.00686 -0.00693 2.84164 R15 2.05101 0.00000 0.00000 0.00221 0.00221 2.05322 R16 2.65743 -0.00002 0.00000 -0.00026 0.00070 2.65813 R17 2.05102 0.00000 0.00000 -0.00207 -0.00207 2.04895 R18 2.62804 0.00005 0.00000 0.00974 0.01018 2.63823 R19 2.05899 0.00001 0.00000 0.00358 0.00358 2.06257 R20 2.84873 -0.00001 0.00000 0.00609 0.00599 2.85472 R21 2.91204 -0.00002 0.00000 -0.00033 -0.00056 2.91149 R22 2.09498 0.00001 0.00000 0.00223 0.00223 2.09721 R23 2.09778 0.00000 0.00000 -0.00017 -0.00017 2.09762 R24 2.09491 0.00000 0.00000 -0.00079 -0.00079 2.09412 R25 2.09783 0.00000 0.00000 -0.00017 -0.00017 2.09766 A1 2.02294 -0.00002 0.00000 -0.00025 -0.00025 2.02268 A2 1.89841 -0.00004 0.00000 -0.00869 -0.00856 1.88985 A3 1.89787 0.00001 0.00000 -0.00177 -0.00166 1.89621 A4 1.88820 0.00006 0.00000 0.00608 0.00618 1.89438 A5 1.88772 0.00010 0.00000 0.01002 0.01011 1.89782 A6 1.86238 -0.00013 0.00000 -0.00584 -0.00642 1.85595 A7 2.30127 0.00000 0.00000 0.03150 0.02763 2.32891 A8 1.90596 -0.00002 0.00000 0.00900 0.00837 1.91434 A9 1.88093 0.00001 0.00000 -0.02574 -0.02611 1.85481 A10 1.94058 0.00002 0.00000 0.02121 0.01841 1.95899 A11 1.53312 -0.00001 0.00000 -0.06597 -0.06438 1.46874 A12 1.79152 0.00000 0.00000 -0.01458 -0.01421 1.77731 A13 2.30110 0.00000 0.00000 -0.02454 -0.02787 2.27323 A14 1.90631 -0.00004 0.00000 -0.01455 -0.01472 1.89158 A15 1.88091 0.00001 0.00000 0.02652 0.02601 1.90692 A16 1.94079 0.00004 0.00000 -0.01582 -0.01810 1.92269 A17 1.53402 -0.00001 0.00000 0.06180 0.06298 1.59700 A18 1.78962 0.00002 0.00000 0.00549 0.00588 1.79550 A19 1.87434 0.00010 0.00000 0.00477 0.00497 1.87931 A20 1.87414 0.00010 0.00000 0.00853 0.00876 1.88290 A21 1.71110 0.00000 0.00000 0.00685 0.00675 1.71785 A22 1.66948 0.00000 0.00000 -0.03550 -0.03523 1.63425 A23 1.69620 0.00001 0.00000 -0.04277 -0.04210 1.65410 A24 2.10594 0.00001 0.00000 0.00663 0.00634 2.11228 A25 2.00399 -0.00001 0.00000 0.00550 0.00482 2.00881 A26 2.09785 0.00000 0.00000 0.01739 0.01531 2.11316 A27 2.11447 0.00000 0.00000 -0.00177 -0.00191 2.11256 A28 2.05860 0.00000 0.00000 0.00641 0.00668 2.06527 A29 2.09699 0.00000 0.00000 -0.00359 -0.00370 2.09329 A30 2.09701 0.00001 0.00000 0.00423 0.00412 2.10113 A31 2.05843 -0.00001 0.00000 -0.00667 -0.00638 2.05206 A32 2.11455 0.00000 0.00000 0.00136 0.00120 2.11575 A33 1.66855 0.00000 0.00000 0.03641 0.03670 1.70525 A34 1.71109 0.00000 0.00000 -0.00977 -0.00991 1.70118 A35 1.69770 0.00000 0.00000 0.03992 0.04062 1.73833 A36 2.10637 0.00000 0.00000 -0.00608 -0.00628 2.10009 A37 2.09757 0.00000 0.00000 -0.01641 -0.01844 2.07913 A38 2.00363 -0.00001 0.00000 -0.00512 -0.00566 1.99797 A39 1.96872 0.00000 0.00000 0.00086 0.00061 1.96933 A40 1.91806 0.00000 0.00000 -0.00343 -0.00334 1.91473 A41 1.88396 0.00000 0.00000 0.00516 0.00521 1.88917 A42 1.93001 0.00000 0.00000 -0.00130 -0.00125 1.92876 A43 1.91244 0.00000 0.00000 0.00085 0.00092 1.91336 A44 1.84603 0.00000 0.00000 -0.00214 -0.00217 1.84386 A45 1.96900 0.00000 0.00000 -0.00090 -0.00117 1.96782 A46 1.91818 0.00000 0.00000 0.00301 0.00308 1.92126 A47 1.88372 0.00000 0.00000 -0.00403 -0.00393 1.87978 A48 1.93002 0.00000 0.00000 -0.00089 -0.00078 1.92925 A49 1.91231 0.00000 0.00000 0.00056 0.00060 1.91291 A50 1.84596 0.00000 0.00000 0.00238 0.00234 1.84830 D1 -1.99256 0.00006 0.00000 -0.02925 -0.02918 -2.02175 D2 2.07964 0.00006 0.00000 -0.02724 -0.02730 2.05234 D3 0.05204 -0.00002 0.00000 -0.03890 -0.03881 0.01323 D4 1.99241 -0.00009 0.00000 0.00817 0.00807 2.00048 D5 -2.08048 -0.00004 0.00000 0.01336 0.01343 -2.06704 D6 -0.05255 0.00001 0.00000 0.02240 0.02231 -0.03024 D7 -0.00174 0.00001 0.00000 0.21711 0.21704 0.21530 D8 2.54157 0.00001 0.00000 0.10188 0.10338 2.64495 D9 -1.80988 0.00002 0.00000 0.11445 0.11586 -1.69402 D10 -2.54418 -0.00001 0.00000 0.08761 0.08617 -2.45801 D11 -0.00087 -0.00001 0.00000 -0.02762 -0.02749 -0.02836 D12 1.93087 0.00000 0.00000 -0.01505 -0.01501 1.91585 D13 1.80522 0.00000 0.00000 0.11298 0.11149 1.91671 D14 -1.93466 0.00000 0.00000 -0.00225 -0.00217 -1.93683 D15 -0.00292 0.00001 0.00000 0.01032 0.01031 0.00739 D16 -0.03236 0.00001 0.00000 0.04130 0.04141 0.00905 D17 -2.70661 0.00000 0.00000 -0.06448 -0.06398 -2.77060 D18 1.96018 0.00001 0.00000 0.00873 0.00839 1.96858 D19 3.13775 -0.00002 0.00000 -0.00689 -0.00699 3.13076 D20 -1.01424 -0.00002 0.00000 -0.00677 -0.00702 -1.02126 D21 1.10566 -0.00002 0.00000 -0.00459 -0.00423 1.10143 D22 -0.81444 -0.00002 0.00000 -0.00619 -0.00557 -0.82001 D23 1.31676 -0.00001 0.00000 -0.00607 -0.00560 1.31116 D24 -2.84652 -0.00001 0.00000 -0.00389 -0.00281 -2.84933 D25 1.12699 0.00000 0.00000 -0.00003 -0.00009 1.12690 D26 -3.02500 0.00001 0.00000 0.00009 -0.00013 -3.02512 D27 -0.90509 0.00001 0.00000 0.00227 0.00266 -0.90243 D28 0.03373 0.00000 0.00000 0.00277 0.00257 0.03630 D29 2.70851 -0.00001 0.00000 -0.09040 -0.09063 2.61788 D30 -1.95801 0.00000 0.00000 -0.02408 -0.02371 -1.98172 D31 1.01946 0.00000 0.00000 -0.00701 -0.00668 1.01278 D32 -3.13230 0.00000 0.00000 -0.00696 -0.00680 -3.13909 D33 -1.10026 -0.00001 0.00000 -0.00550 -0.00579 -1.10605 D34 -1.31171 0.00000 0.00000 -0.01241 -0.01301 -1.32472 D35 0.81972 0.00001 0.00000 -0.01236 -0.01313 0.80660 D36 2.85176 0.00000 0.00000 -0.01090 -0.01212 2.83964 D37 3.02972 -0.00003 0.00000 -0.01031 -0.00997 3.01975 D38 -1.12204 -0.00003 0.00000 -0.01025 -0.01008 -1.13212 D39 0.91000 -0.00004 0.00000 -0.00879 -0.00908 0.90092 D40 -1.80880 0.00000 0.00000 -0.03528 -0.03519 -1.84399 D41 1.15960 0.00000 0.00000 -0.02873 -0.02838 1.13121 D42 -0.01408 0.00001 0.00000 -0.04797 -0.04801 -0.06209 D43 2.95432 0.00000 0.00000 -0.04142 -0.04120 2.91311 D44 2.69913 -0.00001 0.00000 0.03307 0.03322 2.73235 D45 -0.61566 -0.00001 0.00000 0.03963 0.04003 -0.57564 D46 -1.17382 0.00001 0.00000 -0.00724 -0.00710 -1.18092 D47 0.98855 0.00000 0.00000 -0.01089 -0.01077 0.97778 D48 2.99390 0.00001 0.00000 -0.01239 -0.01225 2.98165 D49 -2.95987 0.00000 0.00000 0.00521 0.00530 -2.95457 D50 -0.79750 0.00000 0.00000 0.00156 0.00163 -0.79587 D51 1.20785 0.00000 0.00000 0.00006 0.00015 1.20800 D52 0.58637 0.00001 0.00000 -0.07139 -0.07156 0.51481 D53 2.74874 0.00001 0.00000 -0.07504 -0.07523 2.67351 D54 -1.52909 0.00001 0.00000 -0.07654 -0.07671 -1.60580 D55 -2.97007 0.00000 0.00000 -0.01903 -0.01928 -2.98935 D56 -0.00026 0.00000 0.00000 -0.02584 -0.02585 -0.02610 D57 0.00013 0.00000 0.00000 -0.01237 -0.01238 -0.01225 D58 2.96994 0.00000 0.00000 -0.01917 -0.01895 2.95099 D59 -1.16028 0.00001 0.00000 -0.02737 -0.02774 -1.18801 D60 -2.95451 0.00000 0.00000 -0.03731 -0.03754 -2.99205 D61 0.61612 0.00001 0.00000 0.03839 0.03797 0.65409 D62 1.80772 0.00001 0.00000 -0.03396 -0.03407 1.77365 D63 0.01349 0.00000 0.00000 -0.04391 -0.04388 -0.03038 D64 -2.69907 0.00001 0.00000 0.03180 0.03164 -2.66743 D65 1.17291 -0.00001 0.00000 -0.00664 -0.00671 1.16621 D66 -0.98977 0.00000 0.00000 -0.00710 -0.00717 -0.99694 D67 -2.99496 0.00000 0.00000 -0.00929 -0.00939 -3.00435 D68 -0.58703 -0.00001 0.00000 -0.07033 -0.07009 -0.65713 D69 -2.74972 -0.00001 0.00000 -0.07078 -0.07055 -2.82027 D70 1.52827 -0.00001 0.00000 -0.07297 -0.07277 1.45550 D71 2.95963 -0.00001 0.00000 0.00117 0.00110 2.96073 D72 0.79695 0.00000 0.00000 0.00071 0.00064 0.79759 D73 -1.20825 0.00000 0.00000 -0.00148 -0.00158 -1.20983 D74 0.00036 0.00000 0.00000 0.08291 0.08293 0.08329 D75 2.15650 -0.00001 0.00000 0.08552 0.08551 2.24201 D76 -2.09862 0.00000 0.00000 0.08823 0.08827 -2.01036 D77 -2.15542 0.00000 0.00000 0.08775 0.08778 -2.06764 D78 0.00072 0.00000 0.00000 0.09035 0.09036 0.09109 D79 2.02879 0.00000 0.00000 0.09306 0.09311 2.12190 D80 2.09955 0.00000 0.00000 0.09060 0.09059 2.19014 D81 -2.02749 0.00000 0.00000 0.09321 0.09318 -1.93432 D82 0.00057 0.00000 0.00000 0.09592 0.09593 0.09650 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000049 0.000300 YES Maximum Displacement 0.094328 0.001800 NO RMS Displacement 0.030798 0.001200 NO Predicted change in Energy=-1.316039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443157 1.115351 -0.376929 2 6 0 0.418221 0.425192 -1.550966 3 6 0 0.449110 1.823719 -1.510885 4 1 0 -1.434461 1.089771 0.718268 5 1 0 0.804989 -0.299655 -2.235953 6 1 0 0.730979 2.535300 -2.268216 7 1 0 -2.450577 1.127996 -0.855906 8 8 0 -0.713669 -0.042446 -0.865694 9 8 0 -0.704536 2.277422 -0.818034 10 6 0 2.080384 -0.277372 -0.225243 11 1 0 1.933528 -1.348973 -0.339836 12 6 0 3.056836 0.391038 -0.946840 13 1 0 3.736866 -0.147232 -1.601318 14 6 0 3.021645 1.796951 -0.974328 15 1 0 3.678023 2.349131 -1.637566 16 6 0 1.979878 2.430736 -0.294544 17 1 0 1.826895 3.506277 -0.399920 18 6 0 1.499463 0.315519 1.028636 19 6 0 1.501549 1.856175 1.018143 20 1 0 0.470695 -0.070880 1.183493 21 1 0 2.090661 -0.052257 1.893131 22 1 0 0.493616 2.247965 1.260192 23 1 0 2.174174 2.233110 1.816685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306384 0.000000 3 C 2.316962 1.399441 0.000000 4 H 1.095530 3.003917 3.009259 0.000000 5 H 3.242278 1.069673 2.271803 3.958922 0.000000 6 H 3.212489 2.250515 1.076730 3.962041 2.836104 7 H 1.115560 3.034311 3.053066 1.874027 3.813322 8 O 1.453113 1.403374 2.291484 2.076148 2.061574 9 O 1.445872 2.286598 1.420137 2.074495 3.306128 10 C 3.791837 2.239179 2.954406 3.887599 2.381194 11 H 4.180463 2.628812 3.693349 4.290735 2.443344 12 C 4.593404 2.707106 3.028359 4.840719 2.685085 13 H 5.470455 3.368028 3.834340 5.801144 3.003648 14 C 4.555866 2.998674 2.628031 4.818907 3.301669 15 H 5.416447 3.786205 3.273834 5.768313 3.953284 16 C 3.667996 2.835414 2.047244 3.805481 3.550277 17 H 4.050963 3.578038 2.442036 4.210260 4.347462 18 C 3.357731 2.799189 3.134817 3.050198 3.393859 19 C 3.341607 3.133948 2.739464 3.049173 3.965090 20 H 2.739505 2.779588 3.293880 2.278851 3.443357 21 H 4.359398 3.858344 4.219159 3.887289 4.331685 22 H 2.777422 3.351238 2.803718 2.313564 4.337090 23 H 4.375661 4.206306 3.770434 3.941572 4.971261 6 7 8 9 10 6 H 0.000000 7 H 3.754653 0.000000 8 O 3.270910 2.094488 0.000000 9 O 2.056752 2.090759 2.320376 0.000000 10 C 3.729042 4.785645 2.876126 3.825461 0.000000 11 H 4.500261 5.061826 2.998532 4.509856 1.087671 12 C 3.428338 5.557245 3.796209 4.209864 1.385977 13 H 4.083636 6.361312 4.512138 5.120404 2.157417 14 C 2.732481 5.514230 4.165064 3.760280 2.397898 15 H 3.019511 6.297769 5.059880 4.459103 3.383138 16 C 2.337961 4.652009 3.701086 2.739275 2.710858 17 H 2.373680 4.915375 4.389174 2.844828 3.796152 18 C 4.048114 4.451341 2.935061 3.480929 1.503730 19 C 3.443129 4.434140 3.472866 2.901001 2.536352 20 H 4.332922 3.759027 2.367002 3.301788 2.149018 21 H 5.085370 5.438110 3.933889 4.537725 2.130326 22 H 3.548037 3.794796 3.350062 2.399054 3.331918 23 H 4.342873 5.454571 4.551149 3.902650 3.237404 11 12 13 14 15 11 H 0.000000 12 C 2.158219 0.000000 13 H 2.507498 1.086516 0.000000 14 C 3.388719 1.406622 2.164372 0.000000 15 H 4.289911 2.167281 2.497319 1.084260 0.000000 16 C 3.780265 2.397019 3.382393 1.396090 2.166579 17 H 4.856793 3.393611 4.294121 2.163138 2.509468 18 C 2.198105 2.516668 3.483787 2.919510 3.998791 19 C 3.507661 2.902878 3.983950 2.506818 3.468838 20 H 2.468590 3.382279 4.292887 3.827836 4.909356 21 H 2.586949 3.032398 3.863959 3.536752 4.555458 22 H 4.191825 3.858661 4.944075 3.404030 4.306702 23 H 4.188056 3.436480 4.448682 2.949270 3.769201 16 17 18 19 20 16 C 0.000000 17 H 1.091466 0.000000 18 C 2.540816 3.511256 0.000000 19 C 1.510651 2.199907 1.540692 0.000000 20 H 3.274188 4.140354 1.109797 2.191698 0.000000 21 H 3.311109 4.241559 1.110011 2.180543 1.768678 22 H 2.158607 2.473248 2.190820 1.108158 2.320226 23 H 2.129341 2.579709 2.180231 1.110034 2.934474 21 22 23 21 H 0.000000 22 H 2.870920 0.000000 23 H 2.288169 1.770361 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 -2.371701 -0.068938 0.344310 2 6 0 -0.626161 -0.627402 -1.055911 3 6 0 -0.627284 0.766487 -0.931383 4 1 0 -2.247855 -0.159725 1.429024 5 1 0 -0.294611 -1.297146 -1.821233 6 1 0 -0.444590 1.530810 -1.667440 7 1 0 -3.423679 -0.060040 -0.026818 8 8 0 -1.667751 -1.171358 -0.288668 9 8 0 -1.713443 1.140592 -0.096462 10 6 0 1.183081 -1.354255 0.045114 11 1 0 1.052698 -2.421243 -0.120911 12 6 0 2.061166 -0.612814 -0.729589 13 1 0 2.682656 -1.088811 -1.483043 14 6 0 1.987090 0.790365 -0.664879 15 1 0 2.556061 1.402063 -1.356051 16 6 0 1.006153 1.348514 0.156888 17 1 0 0.815335 2.422959 0.135617 18 6 0 0.721404 -0.856450 1.386847 19 6 0 0.682695 0.681341 1.473065 20 1 0 -0.275230 -1.284295 1.622045 21 1 0 1.409050 -1.256111 2.161147 22 1 0 -0.304151 1.025339 1.841597 23 1 0 1.425213 1.031236 2.220336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069964 1.0979234 1.0233555 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 383.5076946559 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 -0.031260 0.000839 -0.011612 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.503100792918E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 -0.005046262 -0.000207660 -0.002281625 2 6 0.001901056 -0.002867736 0.001305653 3 6 -0.000053953 0.002478965 0.000143809 4 1 -0.000864318 -0.000071343 0.001053514 5 1 -0.000469327 -0.000257752 -0.000625928 6 1 0.000451146 0.000212080 -0.000278144 7 1 0.007848305 -0.000194681 0.002968556 8 8 -0.001936186 -0.003021003 -0.000963735 9 8 -0.001508505 0.003576231 -0.000888562 10 6 -0.001698038 0.000211513 -0.000909718 11 1 0.000434857 -0.000274841 0.000249160 12 6 0.000808866 0.001111526 -0.000433882 13 1 0.000031140 0.000070727 0.000103634 14 6 0.000617802 -0.001248338 -0.000586089 15 1 0.000042281 -0.000052816 0.000091292 16 6 -0.000839733 0.000394365 -0.000282302 17 1 0.000321850 0.000285335 0.000271402 18 6 -0.000099036 -0.000131399 0.000509090 19 6 -0.000151861 -0.000003918 0.000490504 20 1 0.000111816 -0.000008359 0.000104755 21 1 0.000105643 0.000044911 -0.000039804 22 1 0.000075702 -0.000001952 -0.000107729 23 1 -0.000083246 -0.000043856 0.000106150 ------------------------------------------------------------------- Cartesian Forces: Max 0.007848305 RMS 0.001540255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008364294 RMS 0.000848141 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12952 0.00019 0.00339 0.00416 0.00677 Eigenvalues --- 0.01084 0.01226 0.01406 0.01708 0.02245 Eigenvalues --- 0.02357 0.02389 0.02683 0.02957 0.03085 Eigenvalues --- 0.03123 0.03280 0.03302 0.03882 0.04000 Eigenvalues --- 0.04674 0.04684 0.05940 0.05983 0.06319 Eigenvalues --- 0.06619 0.06633 0.07132 0.07167 0.07423 Eigenvalues --- 0.07927 0.08937 0.09587 0.10290 0.10433 Eigenvalues --- 0.10604 0.10745 0.12938 0.15193 0.16345 Eigenvalues --- 0.22651 0.24175 0.24475 0.25110 0.25169 Eigenvalues --- 0.25469 0.26390 0.26493 0.26785 0.26850 Eigenvalues --- 0.27012 0.27612 0.31667 0.32056 0.33355 Eigenvalues --- 0.34289 0.35612 0.37857 0.43135 0.43480 Eigenvalues --- 0.48597 0.55586 0.60663 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R16 D10 1 -0.58605 -0.56782 0.16287 -0.15504 0.15157 R13 R18 D8 D29 D17 1 0.15155 0.15057 -0.14967 -0.12533 0.11470 RFO step: Lambda0=1.491436699D-05 Lambda=-7.41629727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01205995 RMS(Int)= 0.00015641 Iteration 2 RMS(Cart)= 0.00015637 RMS(Int)= 0.00008402 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07025 0.00105 0.00000 0.00551 0.00551 2.07576 R2 2.10810 -0.00836 0.00000 -0.04688 -0.04688 2.06122 R3 2.74599 0.00120 0.00000 0.00557 0.00551 2.75149 R4 2.73230 0.00174 0.00000 0.01043 0.01038 2.74269 R5 2.64456 0.00359 0.00000 0.00520 0.00519 2.64975 R6 2.02139 0.00041 0.00000 0.00316 0.00316 2.02455 R7 2.65199 0.00098 0.00000 0.00774 0.00775 2.65974 R8 4.23144 -0.00065 0.00000 -0.05442 -0.05446 4.17697 R9 2.03472 0.00045 0.00000 -0.00125 -0.00125 2.03348 R10 2.68367 0.00097 0.00000 -0.00379 -0.00376 2.67991 R11 3.86873 -0.00016 0.00000 0.06767 0.06767 3.93640 R12 2.05540 0.00019 0.00000 0.00166 0.00166 2.05706 R13 2.61912 0.00097 0.00000 0.00268 0.00274 2.62185 R14 2.84164 0.00058 0.00000 0.00295 0.00295 2.84459 R15 2.05322 -0.00008 0.00000 -0.00080 -0.00080 2.05241 R16 2.65813 -0.00075 0.00000 -0.00079 -0.00069 2.65744 R17 2.04895 -0.00006 0.00000 0.00052 0.00052 2.04947 R18 2.63823 0.00099 0.00000 -0.00363 -0.00358 2.63465 R19 2.06257 0.00021 0.00000 -0.00086 -0.00086 2.06171 R20 2.85472 0.00062 0.00000 -0.00098 -0.00100 2.85372 R21 2.91149 0.00040 0.00000 0.00056 0.00054 2.91202 R22 2.09721 -0.00009 0.00000 -0.00095 -0.00095 2.09627 R23 2.09762 0.00001 0.00000 -0.00006 -0.00006 2.09756 R24 2.09412 -0.00009 0.00000 -0.00071 -0.00071 2.09341 R25 2.09766 0.00001 0.00000 0.00047 0.00047 2.09812 A1 2.02268 -0.00006 0.00000 0.00073 0.00074 2.02342 A2 1.88985 0.00017 0.00000 0.00729 0.00732 1.89717 A3 1.89621 0.00029 0.00000 0.00536 0.00537 1.90158 A4 1.89438 -0.00126 0.00000 -0.01145 -0.01142 1.88296 A5 1.89782 -0.00109 0.00000 -0.00950 -0.00946 1.88836 A6 1.85595 0.00217 0.00000 0.00844 0.00816 1.86411 A7 2.32891 -0.00018 0.00000 -0.00919 -0.00958 2.31933 A8 1.91434 0.00032 0.00000 -0.00011 -0.00032 1.91402 A9 1.85481 -0.00028 0.00000 0.00741 0.00736 1.86217 A10 1.95899 -0.00027 0.00000 -0.00838 -0.00877 1.95022 A11 1.46874 0.00034 0.00000 0.02043 0.02061 1.48935 A12 1.77731 0.00024 0.00000 0.01175 0.01181 1.78912 A13 2.27323 -0.00016 0.00000 0.00605 0.00565 2.27887 A14 1.89158 0.00035 0.00000 0.00825 0.00821 1.89979 A15 1.90692 -0.00033 0.00000 -0.00859 -0.00865 1.89827 A16 1.92269 -0.00019 0.00000 0.00718 0.00701 1.92970 A17 1.59700 0.00018 0.00000 -0.02260 -0.02254 1.57446 A18 1.79550 0.00016 0.00000 0.00078 0.00085 1.79635 A19 1.87931 -0.00135 0.00000 -0.00777 -0.00798 1.87133 A20 1.88290 -0.00151 0.00000 -0.00946 -0.00963 1.87326 A21 1.71785 -0.00008 0.00000 0.00324 0.00324 1.72109 A22 1.63425 0.00021 0.00000 0.01207 0.01207 1.64632 A23 1.65410 0.00018 0.00000 0.01066 0.01072 1.66482 A24 2.11228 -0.00002 0.00000 -0.00408 -0.00416 2.10812 A25 2.00881 0.00011 0.00000 -0.00191 -0.00204 2.00677 A26 2.11316 -0.00019 0.00000 -0.00271 -0.00290 2.11026 A27 2.11256 -0.00004 0.00000 0.00044 0.00042 2.11298 A28 2.06527 0.00016 0.00000 -0.00136 -0.00132 2.06395 A29 2.09329 -0.00010 0.00000 0.00077 0.00075 2.09404 A30 2.10113 -0.00012 0.00000 -0.00155 -0.00156 2.09957 A31 2.05206 0.00019 0.00000 0.00201 0.00204 2.05410 A32 2.11575 -0.00004 0.00000 0.00010 0.00007 2.11583 A33 1.70525 0.00008 0.00000 -0.01416 -0.01415 1.69110 A34 1.70118 0.00003 0.00000 0.00726 0.00723 1.70841 A35 1.73833 0.00006 0.00000 -0.01098 -0.01089 1.72744 A36 2.10009 0.00001 0.00000 0.00189 0.00191 2.10200 A37 2.07913 -0.00019 0.00000 0.00546 0.00527 2.08440 A38 1.99797 0.00010 0.00000 0.00144 0.00140 1.99938 A39 1.96933 0.00002 0.00000 -0.00072 -0.00066 1.96867 A40 1.91473 -0.00003 0.00000 0.00081 0.00080 1.91552 A41 1.88917 0.00002 0.00000 -0.00073 -0.00075 1.88842 A42 1.92876 0.00015 0.00000 0.00121 0.00120 1.92996 A43 1.91336 -0.00017 0.00000 -0.00034 -0.00036 1.91300 A44 1.84386 0.00000 0.00000 -0.00025 -0.00024 1.84362 A45 1.96782 0.00002 0.00000 0.00084 0.00088 1.96871 A46 1.92126 -0.00003 0.00000 0.00002 0.00000 1.92126 A47 1.87978 0.00004 0.00000 -0.00059 -0.00060 1.87919 A48 1.92925 0.00015 0.00000 0.00129 0.00128 1.93053 A49 1.91291 -0.00019 0.00000 -0.00152 -0.00154 1.91137 A50 1.84830 0.00000 0.00000 -0.00017 -0.00016 1.84814 D1 -2.02175 -0.00085 0.00000 0.02668 0.02667 -1.99508 D2 2.05234 -0.00006 0.00000 0.02850 0.02848 2.08082 D3 0.01323 0.00070 0.00000 0.04087 0.04095 0.05418 D4 2.00048 0.00083 0.00000 -0.01840 -0.01842 1.98206 D5 -2.06704 0.00022 0.00000 -0.02029 -0.02028 -2.08732 D6 -0.03024 -0.00065 0.00000 -0.03395 -0.03405 -0.06428 D7 0.21530 -0.00033 0.00000 -0.07568 -0.07566 0.13964 D8 2.64495 -0.00035 0.00000 -0.03857 -0.03839 2.60656 D9 -1.69402 -0.00015 0.00000 -0.03772 -0.03758 -1.73160 D10 -2.45801 0.00009 0.00000 -0.02575 -0.02587 -2.48388 D11 -0.02836 0.00007 0.00000 0.01137 0.01140 -0.01696 D12 1.91585 0.00027 0.00000 0.01221 0.01221 1.92807 D13 1.91671 -0.00020 0.00000 -0.04276 -0.04290 1.87381 D14 -1.93683 -0.00022 0.00000 -0.00564 -0.00563 -1.94246 D15 0.00739 -0.00001 0.00000 -0.00480 -0.00482 0.00257 D16 0.00905 -0.00049 0.00000 -0.03296 -0.03288 -0.02382 D17 -2.77060 -0.00015 0.00000 0.00642 0.00648 -2.76412 D18 1.96858 -0.00057 0.00000 -0.01910 -0.01905 1.94953 D19 3.13076 0.00016 0.00000 0.00503 0.00502 3.13578 D20 -1.02126 0.00017 0.00000 0.00398 0.00398 -1.01728 D21 1.10143 0.00003 0.00000 0.00425 0.00429 1.10572 D22 -0.82001 0.00003 0.00000 0.00264 0.00267 -0.81734 D23 1.31116 0.00005 0.00000 0.00159 0.00163 1.31279 D24 -2.84933 -0.00010 0.00000 0.00185 0.00194 -2.84740 D25 1.12690 -0.00019 0.00000 -0.00248 -0.00245 1.12445 D26 -3.02512 -0.00018 0.00000 -0.00353 -0.00348 -3.02861 D27 -0.90243 -0.00033 0.00000 -0.00326 -0.00318 -0.90560 D28 0.03630 0.00033 0.00000 0.01460 0.01454 0.05085 D29 2.61788 0.00027 0.00000 0.04313 0.04312 2.66100 D30 -1.98172 0.00048 0.00000 0.02055 0.02054 -1.96118 D31 1.01278 -0.00016 0.00000 0.00376 0.00383 1.01660 D32 -3.13909 -0.00013 0.00000 0.00407 0.00412 -3.13497 D33 -1.10605 0.00000 0.00000 0.00488 0.00486 -1.10119 D34 -1.32472 0.00005 0.00000 0.01170 0.01163 -1.31309 D35 0.80660 0.00009 0.00000 0.01202 0.01192 0.81852 D36 2.83964 0.00021 0.00000 0.01282 0.01266 2.85230 D37 3.01975 0.00018 0.00000 0.00996 0.00997 3.02972 D38 -1.13212 0.00022 0.00000 0.01028 0.01027 -1.12186 D39 0.90092 0.00034 0.00000 0.01109 0.01101 0.91193 D40 -1.84399 0.00011 0.00000 0.01009 0.01012 -1.83387 D41 1.13121 0.00027 0.00000 0.00908 0.00913 1.14034 D42 -0.06209 0.00014 0.00000 0.02073 0.02070 -0.04139 D43 2.91311 0.00030 0.00000 0.01971 0.01971 2.93283 D44 2.73235 -0.00020 0.00000 -0.00950 -0.00950 2.72285 D45 -0.57564 -0.00005 0.00000 -0.01051 -0.01048 -0.58612 D46 -1.18092 -0.00033 0.00000 -0.00799 -0.00799 -1.18892 D47 0.97778 -0.00013 0.00000 -0.00632 -0.00631 0.97147 D48 2.98165 -0.00013 0.00000 -0.00659 -0.00659 2.97506 D49 -2.95457 -0.00034 0.00000 -0.01655 -0.01656 -2.97113 D50 -0.79587 -0.00015 0.00000 -0.01488 -0.01488 -0.81075 D51 1.20800 -0.00015 0.00000 -0.01515 -0.01516 1.19285 D52 0.51481 0.00000 0.00000 0.01239 0.01238 0.52718 D53 2.67351 0.00019 0.00000 0.01406 0.01406 2.68757 D54 -1.60580 0.00019 0.00000 0.01379 0.01378 -1.59202 D55 -2.98935 -0.00013 0.00000 0.00793 0.00789 -2.98145 D56 -0.02610 0.00005 0.00000 0.01143 0.01141 -0.01469 D57 -0.01225 0.00003 0.00000 0.00690 0.00689 -0.00536 D58 2.95099 0.00021 0.00000 0.01040 0.01041 2.96140 D59 -1.18801 -0.00014 0.00000 0.00674 0.00668 -1.18133 D60 -2.99205 -0.00024 0.00000 0.00653 0.00651 -2.98554 D61 0.65409 -0.00008 0.00000 -0.01335 -0.01338 0.64071 D62 1.77365 0.00003 0.00000 0.01009 0.01006 1.78371 D63 -0.03038 -0.00006 0.00000 0.00989 0.00989 -0.02049 D64 -2.66743 0.00010 0.00000 -0.01000 -0.01000 -2.67743 D65 1.16621 0.00022 0.00000 -0.00642 -0.00641 1.15979 D66 -0.99694 0.00003 0.00000 -0.00872 -0.00872 -1.00566 D67 -3.00435 0.00003 0.00000 -0.00820 -0.00820 -3.01255 D68 -0.65713 0.00015 0.00000 0.01546 0.01549 -0.64164 D69 -2.82027 -0.00004 0.00000 0.01317 0.01318 -2.80709 D70 1.45550 -0.00005 0.00000 0.01369 0.01371 1.46921 D71 2.96073 0.00032 0.00000 -0.00335 -0.00334 2.95738 D72 0.79759 0.00013 0.00000 -0.00564 -0.00565 0.79193 D73 -1.20983 0.00013 0.00000 -0.00512 -0.00512 -1.21495 D74 0.08329 -0.00006 0.00000 -0.01481 -0.01480 0.06848 D75 2.24201 0.00003 0.00000 -0.01320 -0.01319 2.22882 D76 -2.01036 0.00001 0.00000 -0.01357 -0.01356 -2.02392 D77 -2.06764 -0.00015 0.00000 -0.01626 -0.01627 -2.08391 D78 0.09109 -0.00006 0.00000 -0.01465 -0.01465 0.07643 D79 2.12190 -0.00009 0.00000 -0.01502 -0.01502 2.10688 D80 2.19014 -0.00014 0.00000 -0.01645 -0.01645 2.17369 D81 -1.93432 -0.00005 0.00000 -0.01485 -0.01484 -1.94915 D82 0.09650 -0.00008 0.00000 -0.01521 -0.01521 0.08129 Item Value Threshold Converged? Maximum Force 0.008364 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.047477 0.001800 NO RMS Displacement 0.012072 0.001200 NO Predicted change in Energy=-3.783771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437603 1.109216 -0.373941 2 6 0 0.420470 0.412851 -1.547381 3 6 0 0.440446 1.814674 -1.522452 4 1 0 -1.415176 1.092649 0.724149 5 1 0 0.794454 -0.309385 -2.244725 6 1 0 0.747589 2.523646 -2.271418 7 1 0 -2.428054 1.115503 -0.830782 8 8 0 -0.722303 -0.056630 -0.873107 9 8 0 -0.714924 2.277357 -0.842608 10 6 0 2.063979 -0.269024 -0.236041 11 1 0 1.925245 -1.343091 -0.345934 12 6 0 3.050303 0.396322 -0.949783 13 1 0 3.729440 -0.143105 -1.603529 14 6 0 3.023928 1.802191 -0.969790 15 1 0 3.683044 2.352398 -1.632401 16 6 0 1.992657 2.440699 -0.282357 17 1 0 1.842430 3.516341 -0.385919 18 6 0 1.491853 0.320051 1.025532 19 6 0 1.500317 1.861001 1.022261 20 1 0 0.463519 -0.063874 1.185745 21 1 0 2.087843 -0.053873 1.884037 22 1 0 0.493027 2.257006 1.258337 23 1 0 2.168628 2.229916 1.828476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305281 0.000000 3 C 2.311669 1.402186 0.000000 4 H 1.098444 2.998594 3.001977 0.000000 5 H 3.239497 1.071345 2.271261 3.957572 0.000000 6 H 3.221195 2.255369 1.076071 3.962162 2.833544 7 H 1.090751 3.020153 3.032415 1.855871 3.796590 8 O 1.456028 1.407476 2.296827 2.086179 2.060528 9 O 1.451367 2.293949 1.418147 2.085333 3.306869 10 C 3.765586 2.210359 2.938114 3.857543 2.376581 11 H 4.162132 2.605985 3.682432 4.270400 2.439805 12 C 4.580515 2.696928 3.025067 4.819484 2.695136 13 H 5.456971 3.355819 3.828440 5.780333 3.008808 14 C 4.554175 3.006970 2.641964 4.804011 3.324871 15 H 5.417588 3.796506 3.288721 5.756053 3.975423 16 C 3.680749 2.860808 2.083051 3.800476 3.584626 17 H 4.068539 3.605913 2.480512 4.209338 4.380593 18 C 3.341111 2.788612 3.135535 3.023005 3.402520 19 C 3.338553 3.141061 2.756998 3.029742 3.985225 20 H 2.724523 2.774725 3.296029 2.253910 3.455130 21 H 4.345114 3.843513 4.220137 3.864065 4.334146 22 H 2.776524 3.358307 2.816241 2.298331 4.353007 23 H 4.371672 4.213572 3.793120 3.918745 4.992732 6 7 8 9 10 6 H 0.000000 7 H 3.760719 0.000000 8 O 3.282329 2.070090 0.000000 9 O 2.059393 2.069990 2.334198 0.000000 10 C 3.697925 4.738037 2.866066 3.817628 0.000000 11 H 4.477278 5.023045 2.990386 4.508306 1.088551 12 C 3.402164 5.526643 3.800475 4.210311 1.387425 13 H 4.055745 6.332138 4.512096 5.117617 2.158620 14 C 2.719642 5.496815 4.183158 3.771070 2.397878 15 H 3.009081 6.286337 5.078094 4.468952 3.382757 16 C 2.348071 4.647537 3.735860 2.769758 2.711057 17 H 2.395668 4.919245 4.425080 2.878143 3.794804 18 C 4.034804 4.409572 2.940954 3.491542 1.505292 19 C 3.442966 4.406999 3.494248 2.925472 2.537330 20 H 4.327578 3.717325 2.375941 3.314258 2.150590 21 H 5.070276 5.397316 3.936848 4.552443 2.131101 22 H 3.548954 3.768311 3.372387 2.423537 3.328947 23 H 4.349110 5.426146 4.569938 3.930880 3.243129 11 12 13 14 15 11 H 0.000000 12 C 2.157764 0.000000 13 H 2.505321 1.086091 0.000000 14 C 3.389557 1.406259 2.164151 0.000000 15 H 4.289696 2.166232 2.496101 1.084535 0.000000 16 C 3.784924 2.396571 3.382005 1.394194 2.165139 17 H 4.860302 3.392849 4.293591 2.162210 2.509252 18 C 2.198815 2.517231 3.483285 2.919812 3.999545 19 C 3.509803 2.904599 3.984997 2.508608 3.471743 20 H 2.473678 3.385811 4.295646 3.832000 4.913824 21 H 2.580948 3.026473 3.855635 3.530660 4.549741 22 H 4.193523 3.857150 4.942184 3.402480 4.306005 23 H 4.189710 3.443565 4.454888 2.957157 3.779700 16 17 18 19 20 16 C 0.000000 17 H 1.091009 0.000000 18 C 2.541363 3.511605 0.000000 19 C 1.510124 2.200037 1.540976 0.000000 20 H 3.281230 4.146018 1.109296 2.192446 0.000000 21 H 3.305331 4.237849 1.109979 2.180502 1.768090 22 H 2.157862 2.471921 2.191723 1.107785 2.322202 23 H 2.128617 2.581635 2.179525 1.110280 2.929501 21 22 23 21 H 0.000000 22 H 2.876648 0.000000 23 H 2.285894 1.770150 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 -2.362045 -0.043052 0.358801 2 6 0 -0.630697 -0.655140 -1.034792 3 6 0 -0.629766 0.744695 -0.953632 4 1 0 -2.221191 -0.102926 1.446529 5 1 0 -0.322929 -1.341456 -1.797700 6 1 0 -0.416069 1.488902 -1.700905 7 1 0 -3.395929 -0.038188 0.011240 8 8 0 -1.686799 -1.173675 -0.262290 9 8 0 -1.712162 1.156930 -0.135326 10 6 0 1.154843 -1.356042 0.063514 11 1 0 1.021653 -2.427414 -0.075653 12 6 0 2.048154 -0.643365 -0.723273 13 1 0 2.661140 -1.142744 -1.467895 14 6 0 1.998105 0.761386 -0.681623 15 1 0 2.573435 1.350517 -1.387409 16 6 0 1.037177 1.351427 0.138284 17 1 0 0.860102 2.427155 0.096398 18 6 0 0.712952 -0.829171 1.402559 19 6 0 0.697256 0.710549 1.462747 20 1 0 -0.286095 -1.239476 1.655728 21 1 0 1.403659 -1.225134 2.175987 22 1 0 -0.284722 1.076795 1.821592 23 1 0 1.442768 1.060208 2.207509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8990833 1.0965110 1.0216566 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 383.2688234962 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011102 -0.001121 0.004488 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.530514453101E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 0.002540810 -0.000238127 0.001123434 2 6 0.000409135 0.000278337 0.000618299 3 6 -0.000574870 -0.000591383 -0.000136322 4 1 0.000351215 0.000034656 -0.000478581 5 1 -0.000176379 0.000149266 -0.000158970 6 1 0.000237781 0.000004927 0.000207816 7 1 -0.003508028 0.000119283 -0.001248636 8 8 0.000627338 0.001576022 0.000296516 9 8 0.000525995 -0.001333058 0.000100825 10 6 -0.000513385 0.000116671 -0.000237967 11 1 -0.000042255 0.000007877 0.000032408 12 6 0.000136044 -0.000018020 0.000009354 13 1 -0.000004128 -0.000018151 -0.000009669 14 6 -0.000137345 -0.000075471 -0.000056341 15 1 0.000017301 0.000029173 0.000000871 16 6 0.000196367 0.000102703 0.000215577 17 1 -0.000118577 -0.000089962 -0.000070978 18 6 0.000061817 0.000027494 -0.000046615 19 6 0.000001781 -0.000081020 -0.000135528 20 1 0.000044917 -0.000039628 0.000115096 21 1 0.000135580 0.000032575 -0.000080446 22 1 -0.000074612 -0.000027575 -0.000149439 23 1 -0.000136501 0.000033411 0.000089295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508028 RMS 0.000650304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709105 RMS 0.000351624 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12950 -0.00556 0.00269 0.00422 0.00664 Eigenvalues --- 0.01084 0.01218 0.01406 0.01707 0.02250 Eigenvalues --- 0.02354 0.02390 0.02681 0.02957 0.03085 Eigenvalues --- 0.03125 0.03288 0.03304 0.03891 0.04005 Eigenvalues --- 0.04678 0.04690 0.05938 0.05992 0.06357 Eigenvalues --- 0.06621 0.06637 0.07163 0.07230 0.07430 Eigenvalues --- 0.07938 0.08922 0.09593 0.10290 0.10433 Eigenvalues --- 0.10608 0.10751 0.12944 0.15200 0.18325 Eigenvalues --- 0.22758 0.24178 0.24476 0.25110 0.25169 Eigenvalues --- 0.25523 0.26391 0.26492 0.26790 0.26852 Eigenvalues --- 0.27012 0.27612 0.31736 0.32057 0.33432 Eigenvalues --- 0.34294 0.35644 0.37917 0.43154 0.43509 Eigenvalues --- 0.48601 0.55615 0.60757 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R16 D10 1 -0.58571 -0.56791 0.16391 -0.15513 0.15242 R13 R18 D8 D29 D17 1 0.15148 0.15073 -0.14924 -0.12381 0.11364 RFO step: Lambda0=2.680275735D-07 Lambda=-5.67534563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.03019729 RMS(Int)= 0.00174162 Iteration 2 RMS(Cart)= 0.00114042 RMS(Int)= 0.00069352 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00069351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07576 -0.00047 0.00000 -0.00567 -0.00567 2.07009 R2 2.06122 0.00371 0.00000 0.05911 0.05911 2.12033 R3 2.75149 -0.00067 0.00000 -0.01862 -0.01911 2.73238 R4 2.74269 -0.00061 0.00000 -0.00369 -0.00419 2.73850 R5 2.64975 -0.00104 0.00000 -0.00613 -0.00625 2.64350 R6 2.02455 -0.00006 0.00000 0.00573 0.00573 2.03028 R7 2.65974 -0.00048 0.00000 0.01119 0.01137 2.67112 R8 4.17697 -0.00032 0.00000 -0.18610 -0.18627 3.99070 R9 2.03348 -0.00007 0.00000 -0.00788 -0.00788 2.02560 R10 2.67991 -0.00045 0.00000 -0.01956 -0.01934 2.66057 R11 3.93640 -0.00015 0.00000 0.17064 0.17037 4.10676 R12 2.05706 -0.00001 0.00000 0.00338 0.00338 2.06045 R13 2.62185 0.00005 0.00000 0.00913 0.00957 2.63143 R14 2.84459 -0.00016 0.00000 0.00509 0.00498 2.84957 R15 2.05241 0.00001 0.00000 -0.00169 -0.00169 2.05073 R16 2.65744 0.00000 0.00000 -0.00097 -0.00004 2.65741 R17 2.04947 0.00002 0.00000 0.00226 0.00226 2.05174 R18 2.63465 -0.00002 0.00000 -0.01011 -0.00968 2.62496 R19 2.06171 -0.00007 0.00000 -0.00455 -0.00455 2.05716 R20 2.85372 -0.00014 0.00000 -0.00776 -0.00780 2.84592 R21 2.91202 -0.00018 0.00000 -0.00090 -0.00109 2.91094 R22 2.09627 -0.00001 0.00000 -0.00007 -0.00007 2.09620 R23 2.09756 0.00000 0.00000 -0.00056 -0.00056 2.09700 R24 2.09341 0.00003 0.00000 0.00127 0.00127 2.09468 R25 2.09812 -0.00001 0.00000 0.00074 0.00074 2.09886 A1 2.02342 0.00000 0.00000 -0.00236 -0.00241 2.02101 A2 1.89717 -0.00006 0.00000 0.00229 0.00231 1.89948 A3 1.90158 -0.00011 0.00000 -0.00880 -0.00869 1.89288 A4 1.88296 0.00053 0.00000 0.01523 0.01545 1.89841 A5 1.88836 0.00035 0.00000 0.00423 0.00446 1.89282 A6 1.86411 -0.00079 0.00000 -0.01138 -0.01213 1.85199 A7 2.31933 0.00001 0.00000 -0.01986 -0.02369 2.29563 A8 1.91402 -0.00023 0.00000 -0.01834 -0.01896 1.89507 A9 1.86217 0.00015 0.00000 0.02797 0.02750 1.88967 A10 1.95022 0.00018 0.00000 -0.01517 -0.01810 1.93212 A11 1.48935 -0.00004 0.00000 0.05955 0.06069 1.55004 A12 1.78912 0.00001 0.00000 0.02083 0.02127 1.81039 A13 2.27887 0.00011 0.00000 0.03646 0.03284 2.31171 A14 1.89979 -0.00015 0.00000 0.00749 0.00723 1.90702 A15 1.89827 0.00008 0.00000 -0.02433 -0.02474 1.87353 A16 1.92970 0.00010 0.00000 0.02089 0.01841 1.94811 A17 1.57446 -0.00014 0.00000 -0.06841 -0.06668 1.50778 A18 1.79635 -0.00002 0.00000 -0.00534 -0.00488 1.79146 A19 1.87133 0.00063 0.00000 0.01278 0.01277 1.88410 A20 1.87326 0.00056 0.00000 0.00661 0.00673 1.87999 A21 1.72109 0.00008 0.00000 0.00080 0.00077 1.72186 A22 1.64632 -0.00004 0.00000 0.03441 0.03440 1.68072 A23 1.66482 -0.00003 0.00000 0.03278 0.03347 1.69829 A24 2.10812 0.00001 0.00000 -0.00783 -0.00820 2.09993 A25 2.00677 -0.00007 0.00000 -0.00645 -0.00723 1.99954 A26 2.11026 0.00006 0.00000 -0.01054 -0.01221 2.09805 A27 2.11298 0.00003 0.00000 0.00066 0.00049 2.11347 A28 2.06395 -0.00009 0.00000 -0.00583 -0.00552 2.05843 A29 2.09404 0.00006 0.00000 0.00397 0.00382 2.09787 A30 2.09957 0.00003 0.00000 -0.00287 -0.00299 2.09657 A31 2.05410 -0.00004 0.00000 0.00435 0.00464 2.05875 A32 2.11583 0.00001 0.00000 -0.00086 -0.00102 2.11481 A33 1.69110 -0.00007 0.00000 -0.04212 -0.04196 1.64914 A34 1.70841 0.00002 0.00000 0.00249 0.00251 1.71093 A35 1.72744 -0.00006 0.00000 -0.03137 -0.03077 1.69667 A36 2.10200 0.00001 0.00000 0.00982 0.00938 2.11138 A37 2.08440 0.00008 0.00000 0.01700 0.01526 2.09966 A38 1.99938 -0.00004 0.00000 0.00648 0.00565 2.00503 A39 1.96867 0.00001 0.00000 -0.00117 -0.00095 1.96773 A40 1.91552 -0.00002 0.00000 0.00057 0.00054 1.91606 A41 1.88842 -0.00001 0.00000 -0.00083 -0.00094 1.88748 A42 1.92996 -0.00004 0.00000 -0.00101 -0.00109 1.92887 A43 1.91300 0.00005 0.00000 0.00289 0.00283 1.91583 A44 1.84362 0.00001 0.00000 -0.00037 -0.00034 1.84328 A45 1.96871 -0.00002 0.00000 0.00185 0.00215 1.97086 A46 1.92126 0.00000 0.00000 -0.00165 -0.00178 1.91948 A47 1.87919 0.00002 0.00000 0.00159 0.00154 1.88072 A48 1.93053 -0.00003 0.00000 -0.00039 -0.00047 1.93006 A49 1.91137 0.00004 0.00000 -0.00003 -0.00013 1.91125 A50 1.84814 0.00000 0.00000 -0.00153 -0.00148 1.84666 D1 -1.99508 0.00039 0.00000 0.06749 0.06762 -1.92745 D2 2.08082 0.00007 0.00000 0.05888 0.05872 2.13954 D3 0.05418 -0.00020 0.00000 0.05222 0.05216 0.10634 D4 1.98206 -0.00035 0.00000 -0.04637 -0.04637 1.93569 D5 -2.08732 -0.00017 0.00000 -0.05234 -0.05217 -2.13950 D6 -0.06428 0.00021 0.00000 -0.03836 -0.03825 -0.10254 D7 0.13964 -0.00017 0.00000 -0.22652 -0.22665 -0.08701 D8 2.60656 -0.00005 0.00000 -0.11055 -0.10934 2.49722 D9 -1.73160 -0.00011 0.00000 -0.12522 -0.12379 -1.85539 D10 -2.48388 -0.00010 0.00000 -0.09267 -0.09441 -2.57829 D11 -0.01696 0.00002 0.00000 0.02330 0.02291 0.00595 D12 1.92807 -0.00004 0.00000 0.00863 0.00846 1.93653 D13 1.87381 -0.00007 0.00000 -0.12218 -0.12369 1.75011 D14 -1.94246 0.00005 0.00000 -0.00621 -0.00638 -1.94884 D15 0.00257 -0.00001 0.00000 -0.02088 -0.02083 -0.01826 D16 -0.02382 0.00010 0.00000 -0.04740 -0.04732 -0.07115 D17 -2.76412 0.00018 0.00000 0.05751 0.05719 -2.70692 D18 1.94953 0.00018 0.00000 -0.01288 -0.01359 1.93593 D19 3.13578 -0.00007 0.00000 0.01620 0.01622 -3.13119 D20 -1.01728 -0.00005 0.00000 0.01607 0.01608 -1.00120 D21 1.10572 -0.00001 0.00000 0.01561 0.01601 1.12173 D22 -0.81734 -0.00005 0.00000 0.02000 0.02052 -0.79682 D23 1.31279 -0.00003 0.00000 0.01987 0.02038 1.33317 D24 -2.84740 0.00002 0.00000 0.01941 0.02031 -2.82708 D25 1.12445 0.00013 0.00000 0.01672 0.01663 1.14108 D26 -3.02861 0.00014 0.00000 0.01659 0.01649 -3.01212 D27 -0.90560 0.00019 0.00000 0.01613 0.01642 -0.88919 D28 0.05085 -0.00013 0.00000 0.01054 0.01055 0.06140 D29 2.66100 -0.00001 0.00000 0.10951 0.10875 2.76975 D30 -1.96118 -0.00014 0.00000 0.03764 0.03801 -1.92317 D31 1.01660 0.00007 0.00000 0.01855 0.01874 1.03534 D32 -3.13497 0.00007 0.00000 0.01921 0.01936 -3.11561 D33 -1.10119 0.00002 0.00000 0.01922 0.01880 -1.08239 D34 -1.31309 -0.00001 0.00000 0.01847 0.01778 -1.29531 D35 0.81852 -0.00001 0.00000 0.01913 0.01840 0.83692 D36 2.85230 -0.00006 0.00000 0.01914 0.01784 2.87014 D37 3.02972 -0.00008 0.00000 0.01438 0.01460 3.04432 D38 -1.12186 -0.00008 0.00000 0.01503 0.01523 -1.10663 D39 0.91193 -0.00013 0.00000 0.01505 0.01466 0.92659 D40 -1.83387 -0.00004 0.00000 0.03110 0.03129 -1.80258 D41 1.14034 -0.00008 0.00000 0.02329 0.02367 1.16402 D42 -0.04139 0.00003 0.00000 0.05199 0.05190 0.01050 D43 2.93283 -0.00001 0.00000 0.04418 0.04427 2.97710 D44 2.72285 0.00001 0.00000 -0.02698 -0.02695 2.69590 D45 -0.58612 -0.00003 0.00000 -0.03479 -0.03457 -0.62070 D46 -1.18892 0.00015 0.00000 -0.00979 -0.00970 -1.19862 D47 0.97147 0.00009 0.00000 -0.01151 -0.01139 0.96008 D48 2.97506 0.00008 0.00000 -0.01210 -0.01202 2.96304 D49 -2.97113 0.00009 0.00000 -0.02570 -0.02565 -2.99678 D50 -0.81075 0.00003 0.00000 -0.02742 -0.02734 -0.83809 D51 1.19285 0.00002 0.00000 -0.02802 -0.02797 1.16488 D52 0.52718 0.00009 0.00000 0.04917 0.04903 0.57621 D53 2.68757 0.00003 0.00000 0.04745 0.04734 2.73490 D54 -1.59202 0.00003 0.00000 0.04686 0.04671 -1.54531 D55 -2.98145 0.00004 0.00000 0.02632 0.02616 -2.95530 D56 -0.01469 0.00001 0.00000 0.03014 0.03013 0.01543 D57 -0.00536 0.00000 0.00000 0.01829 0.01828 0.01292 D58 2.96140 -0.00003 0.00000 0.02210 0.02225 2.98366 D59 -1.18133 0.00008 0.00000 0.02258 0.02232 -1.15901 D60 -2.98554 0.00010 0.00000 0.04367 0.04362 -2.94191 D61 0.64071 -0.00002 0.00000 -0.03567 -0.03600 0.60471 D62 1.78371 0.00005 0.00000 0.02623 0.02613 1.80984 D63 -0.02049 0.00007 0.00000 0.04732 0.04744 0.02694 D64 -2.67743 -0.00005 0.00000 -0.03202 -0.03219 -2.70962 D65 1.15979 -0.00006 0.00000 -0.01421 -0.01433 1.14547 D66 -1.00566 0.00000 0.00000 -0.01381 -0.01393 -1.01959 D67 -3.01255 -0.00001 0.00000 -0.01201 -0.01209 -3.02464 D68 -0.64164 0.00004 0.00000 0.05004 0.05023 -0.59141 D69 -2.80709 0.00009 0.00000 0.05045 0.05062 -2.75647 D70 1.46921 0.00009 0.00000 0.05224 0.05246 1.52167 D71 2.95738 -0.00008 0.00000 -0.02552 -0.02558 2.93180 D72 0.79193 -0.00003 0.00000 -0.02511 -0.02519 0.76675 D73 -1.21495 -0.00003 0.00000 -0.02332 -0.02335 -1.23830 D74 0.06848 -0.00008 0.00000 -0.05555 -0.05546 0.01302 D75 2.22882 -0.00012 0.00000 -0.05664 -0.05657 2.17225 D76 -2.02392 -0.00012 0.00000 -0.05874 -0.05872 -2.08264 D77 -2.08391 -0.00003 0.00000 -0.05469 -0.05466 -2.13857 D78 0.07643 -0.00007 0.00000 -0.05578 -0.05577 0.02066 D79 2.10688 -0.00007 0.00000 -0.05788 -0.05792 2.04896 D80 2.17369 -0.00005 0.00000 -0.05536 -0.05530 2.11840 D81 -1.94915 -0.00009 0.00000 -0.05645 -0.05641 -2.00556 D82 0.08129 -0.00009 0.00000 -0.05855 -0.05856 0.02274 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.112917 0.001800 NO RMS Displacement 0.030129 0.001200 NO Predicted change in Energy=-1.321325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425589 1.096968 -0.368031 2 6 0 0.443531 0.382044 -1.527214 3 6 0 0.432892 1.780658 -1.552324 4 1 0 -1.355423 1.119784 0.724927 5 1 0 0.764828 -0.341024 -2.254008 6 1 0 0.800044 2.494329 -2.262850 7 1 0 -2.465008 1.090942 -0.790547 8 8 0 -0.717829 -0.065206 -0.857008 9 8 0 -0.722155 2.248234 -0.896993 10 6 0 2.020395 -0.245569 -0.270533 11 1 0 1.892800 -1.323553 -0.373066 12 6 0 3.036228 0.410799 -0.960675 13 1 0 3.709444 -0.131730 -1.616493 14 6 0 3.034300 1.817027 -0.955508 15 1 0 3.698341 2.365286 -1.616778 16 6 0 2.030128 2.464269 -0.246822 17 1 0 1.868145 3.535171 -0.356303 18 6 0 1.481785 0.329993 1.014955 19 6 0 1.497595 1.870234 1.030503 20 1 0 0.455435 -0.050093 1.195493 21 1 0 2.096360 -0.060138 1.852507 22 1 0 0.484453 2.268279 1.239738 23 1 0 2.140410 2.226133 1.863398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312667 0.000000 3 C 2.307365 1.398880 0.000000 4 H 1.095445 2.975337 2.969965 0.000000 5 H 3.228413 1.074378 2.259220 3.937445 0.000000 6 H 3.239815 2.264953 1.071902 3.932203 2.835585 7 H 1.122029 3.082988 3.074710 1.878476 3.824145 8 O 1.445915 1.413494 2.283602 2.076835 2.055713 9 O 1.449150 2.288814 1.407913 2.074862 3.279766 10 C 3.699556 2.111787 2.875543 3.775086 2.349411 11 H 4.107389 2.518233 3.627410 4.210277 2.403253 12 C 4.553006 2.654029 3.000653 4.757154 2.719780 13 H 5.425580 3.307283 3.794356 5.718515 3.020098 14 C 4.555681 3.016307 2.669239 4.751808 3.390249 15 H 5.424265 3.812487 3.317996 5.707484 4.041741 16 C 3.718358 2.914165 2.173206 3.770132 3.674160 17 H 4.098006 3.652775 2.562954 4.170676 4.454602 18 C 3.309641 2.746508 3.129781 2.959330 3.413270 19 C 3.331493 3.141286 2.795105 2.965849 4.026738 20 H 2.701593 2.756812 3.301916 2.206638 3.475545 21 H 4.321320 3.788124 4.212900 3.818174 4.326122 22 H 2.757744 3.348967 2.834791 2.229174 4.369592 23 H 4.355530 4.216196 3.844635 3.839397 5.043367 6 7 8 9 10 6 H 0.000000 7 H 3.846783 0.000000 8 O 3.291132 2.096123 0.000000 9 O 2.059907 2.094802 2.313790 0.000000 10 C 3.600781 4.709089 2.806128 3.759400 0.000000 11 H 4.397911 4.999457 2.938200 4.457595 1.090341 12 C 3.322240 5.545732 3.785535 4.183977 1.392491 13 H 3.972225 6.348305 4.492437 5.081434 2.162742 14 C 2.675777 5.549487 4.198926 3.781576 2.398228 15 H 2.972236 6.347715 5.097754 4.480242 3.382963 16 C 2.361860 4.731588 3.784421 2.836275 2.709959 17 H 2.420561 4.993901 4.461018 2.942483 3.784776 18 C 3.986619 4.406366 2.915258 3.491783 1.507929 19 C 3.423777 4.430096 3.495244 2.964020 2.538235 20 H 4.307317 3.711509 2.364219 3.323782 2.153263 21 H 5.014170 5.395998 3.906553 4.564248 2.132476 22 H 3.524035 3.769284 3.359610 2.453961 3.310509 23 H 4.346773 5.435252 4.562935 3.976748 3.267625 11 12 13 14 15 11 H 0.000000 12 C 2.158863 0.000000 13 H 2.503348 1.085197 0.000000 14 C 3.391976 1.406239 2.165727 0.000000 15 H 4.291192 2.165383 2.497040 1.085733 0.000000 16 C 3.792412 2.395530 3.381613 1.389071 2.160904 17 H 4.858815 3.389895 4.292391 2.161246 2.511383 18 C 2.197669 2.515142 3.478530 2.916213 3.997694 19 C 3.510907 2.908975 3.988323 2.511679 3.477996 20 H 2.479535 3.394404 4.301454 3.842329 4.925379 21 H 2.567260 3.003186 3.826373 3.505486 4.526032 22 H 4.181606 3.847545 4.931396 3.394768 4.300949 23 H 4.202779 3.474668 4.486761 2.985404 3.815513 16 17 18 19 20 16 C 0.000000 17 H 1.088602 0.000000 18 C 2.539271 3.507533 0.000000 19 C 1.505998 2.198307 1.540401 0.000000 20 H 3.298780 4.154268 1.109259 2.191113 0.000000 21 H 3.283931 4.225775 1.109683 2.181868 1.767598 22 H 2.153459 2.463120 2.191382 1.108456 2.318976 23 H 2.126476 2.591290 2.179217 1.110671 2.909716 21 22 23 21 H 0.000000 22 H 2.897457 0.000000 23 H 2.286721 1.770006 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 -2.348458 0.023058 0.372957 2 6 0 -0.625146 -0.713876 -0.981870 3 6 0 -0.624465 0.684710 -1.010517 4 1 0 -2.158506 0.047719 1.451526 5 1 0 -0.392838 -1.441935 -1.737020 6 1 0 -0.330402 1.392874 -1.759520 7 1 0 -3.427986 0.026786 0.067093 8 8 0 -1.710334 -1.147518 -0.186704 9 8 0 -1.695846 1.165743 -0.234007 10 6 0 1.073778 -1.354801 0.096331 11 1 0 0.924905 -2.431647 0.012165 12 6 0 2.014232 -0.710597 -0.703405 13 1 0 2.605914 -1.261597 -1.427258 14 6 0 2.026972 0.695585 -0.702940 15 1 0 2.619864 1.235392 -1.434994 16 6 0 1.113203 1.354839 0.109420 17 1 0 0.950917 2.427098 0.014661 18 6 0 0.685337 -0.770680 1.431160 19 6 0 0.718188 0.769347 1.439530 20 1 0 -0.318747 -1.139709 1.724567 21 1 0 1.384204 -1.165174 2.197552 22 1 0 -0.261821 1.178337 1.757309 23 1 0 1.452086 1.120539 2.195604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9018192 1.0985228 1.0259876 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 383.5470840371 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.024426 -0.000095 0.010962 Ang= 3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.493633644709E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.009037609 0.000845940 -0.003612876 2 6 0.000191249 -0.001708311 -0.001288170 3 6 0.001205223 0.002353229 0.000124483 4 1 -0.001017445 -0.000189223 0.001396957 5 1 0.000203700 -0.000132680 -0.000148130 6 1 -0.000568905 0.000302576 -0.000517615 7 1 0.010973169 -0.000181942 0.003406350 8 8 -0.001510957 -0.005725494 0.000338102 9 8 -0.000900479 0.004589726 -0.000192125 10 6 0.000218242 -0.000157139 0.000166467 11 1 -0.000425651 -0.000004017 -0.000289681 12 6 0.000326836 0.000096602 -0.000037217 13 1 -0.000012625 0.000040484 0.000064791 14 6 0.000320202 -0.000261438 0.000017212 15 1 0.000078701 -0.000038092 0.000137511 16 6 -0.000411390 -0.000149314 -0.000585035 17 1 0.000235529 0.000212673 -0.000028489 18 6 -0.000154604 -0.000142359 0.000374444 19 6 -0.000025296 0.000249879 0.000465169 20 1 0.000187348 -0.000194057 0.000291093 21 1 0.000265024 0.000208173 -0.000088791 22 1 0.000019743 -0.000040317 -0.000105034 23 1 -0.000160005 0.000025101 0.000110584 ------------------------------------------------------------------- Cartesian Forces: Max 0.010973169 RMS 0.002092458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011447002 RMS 0.001110666 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12919 -0.00265 0.00110 0.00438 0.00546 Eigenvalues --- 0.01082 0.01223 0.01405 0.01709 0.02250 Eigenvalues --- 0.02325 0.02389 0.02644 0.02957 0.03085 Eigenvalues --- 0.03125 0.03286 0.03305 0.03889 0.04000 Eigenvalues --- 0.04685 0.04690 0.05854 0.05970 0.06336 Eigenvalues --- 0.06621 0.06640 0.07163 0.07303 0.07438 Eigenvalues --- 0.07941 0.08892 0.09595 0.10291 0.10434 Eigenvalues --- 0.10595 0.10737 0.12949 0.15208 0.19967 Eigenvalues --- 0.23002 0.24179 0.24479 0.25110 0.25170 Eigenvalues --- 0.25536 0.26378 0.26485 0.26770 0.26848 Eigenvalues --- 0.27012 0.27613 0.31715 0.32012 0.33411 Eigenvalues --- 0.34305 0.35658 0.37948 0.43149 0.43527 Eigenvalues --- 0.48603 0.55583 0.60700 Eigenvectors required to have negative eigenvalues: R11 R8 R5 D10 R16 1 0.58556 0.56844 -0.16320 -0.15735 0.15518 R13 R18 D8 D29 D13 1 -0.15106 -0.15073 0.14514 0.11870 -0.11070 RFO step: Lambda0=3.973288696D-07 Lambda=-2.65810581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05710258 RMS(Int)= 0.00183856 Iteration 2 RMS(Cart)= 0.00221303 RMS(Int)= 0.00046213 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00046213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07009 0.00132 0.00000 0.00930 0.00930 2.07940 R2 2.12033 -0.01145 0.00000 -0.09771 -0.09771 2.02262 R3 2.73238 0.00265 0.00000 0.01632 0.01616 2.74854 R4 2.73850 0.00237 0.00000 0.01265 0.01239 2.75088 R5 2.64350 0.00385 0.00000 0.01101 0.01121 2.65471 R6 2.03028 0.00025 0.00000 0.00277 0.00277 2.03305 R7 2.67112 0.00196 0.00000 0.02628 0.02642 2.69754 R8 3.99070 0.00032 0.00000 -0.07003 -0.07005 3.92065 R9 2.02560 0.00035 0.00000 -0.00173 -0.00173 2.02387 R10 2.66057 0.00119 0.00000 -0.00100 -0.00097 2.65960 R11 4.10676 0.00008 0.00000 0.07627 0.07624 4.18301 R12 2.06045 0.00008 0.00000 0.00254 0.00254 2.06299 R13 2.63143 0.00024 0.00000 0.00429 0.00425 2.63568 R14 2.84957 0.00055 0.00000 0.00284 0.00297 2.85254 R15 2.05073 -0.00007 0.00000 -0.00030 -0.00030 2.05042 R16 2.65741 -0.00011 0.00000 0.00046 0.00036 2.65776 R17 2.05174 -0.00005 0.00000 0.00013 0.00013 2.05186 R18 2.62496 0.00028 0.00000 -0.00388 -0.00394 2.62103 R19 2.05716 0.00018 0.00000 -0.00227 -0.00227 2.05489 R20 2.84592 0.00060 0.00000 -0.00016 -0.00015 2.84577 R21 2.91094 0.00058 0.00000 0.00203 0.00220 2.91314 R22 2.09620 -0.00006 0.00000 0.00321 0.00321 2.09941 R23 2.09700 0.00001 0.00000 -0.00353 -0.00353 2.09346 R24 2.09468 -0.00005 0.00000 -0.00524 -0.00524 2.08944 R25 2.09886 0.00000 0.00000 0.00325 0.00325 2.10211 A1 2.02101 -0.00002 0.00000 -0.03595 -0.03593 1.98508 A2 1.89948 -0.00006 0.00000 0.01944 0.01897 1.91845 A3 1.89288 0.00026 0.00000 0.01146 0.01095 1.90383 A4 1.89841 -0.00145 0.00000 -0.00962 -0.00938 1.88904 A5 1.89282 -0.00102 0.00000 0.00033 0.00058 1.89341 A6 1.85199 0.00256 0.00000 0.01899 0.01851 1.87050 A7 2.29563 -0.00019 0.00000 -0.00834 -0.00916 2.28648 A8 1.89507 0.00076 0.00000 -0.00421 -0.00455 1.89052 A9 1.88967 -0.00043 0.00000 0.00729 0.00592 1.89559 A10 1.93212 -0.00045 0.00000 -0.03050 -0.03191 1.90021 A11 1.55004 0.00031 0.00000 0.03600 0.03709 1.58712 A12 1.81039 -0.00019 0.00000 0.02771 0.02811 1.83851 A13 2.31171 -0.00018 0.00000 0.00438 0.00423 2.31594 A14 1.90702 0.00057 0.00000 0.01827 0.01801 1.92503 A15 1.87353 -0.00032 0.00000 -0.01162 -0.01309 1.86044 A16 1.94811 -0.00044 0.00000 0.00101 0.00025 1.94836 A17 1.50778 0.00040 0.00000 -0.01321 -0.01246 1.49532 A18 1.79146 -0.00005 0.00000 -0.02424 -0.02328 1.76818 A19 1.88410 -0.00222 0.00000 -0.01855 -0.01843 1.86567 A20 1.87999 -0.00170 0.00000 -0.01972 -0.01986 1.86013 A21 1.72186 -0.00037 0.00000 0.01688 0.01751 1.73936 A22 1.68072 0.00022 0.00000 0.03189 0.03206 1.71278 A23 1.69829 0.00022 0.00000 -0.02428 -0.02511 1.67319 A24 2.09993 0.00002 0.00000 -0.01801 -0.01853 2.08139 A25 1.99954 0.00022 0.00000 -0.00015 0.00026 1.99981 A26 2.09805 -0.00028 0.00000 0.00695 0.00685 2.10490 A27 2.11347 -0.00008 0.00000 -0.00350 -0.00325 2.11022 A28 2.05843 0.00023 0.00000 0.00507 0.00459 2.06302 A29 2.09787 -0.00013 0.00000 -0.00199 -0.00177 2.09609 A30 2.09657 -0.00010 0.00000 -0.00003 0.00020 2.09677 A31 2.05875 0.00018 0.00000 -0.00474 -0.00523 2.05352 A32 2.11481 -0.00006 0.00000 0.00424 0.00447 2.11928 A33 1.64914 0.00028 0.00000 -0.03084 -0.03069 1.61844 A34 1.71093 -0.00023 0.00000 -0.02587 -0.02537 1.68555 A35 1.69667 0.00019 0.00000 0.03307 0.03228 1.72895 A36 2.11138 0.00000 0.00000 0.01366 0.01294 2.12431 A37 2.09966 -0.00029 0.00000 -0.01214 -0.01222 2.08744 A38 2.00503 0.00019 0.00000 0.00813 0.00871 2.01374 A39 1.96773 0.00000 0.00000 -0.00627 -0.00778 1.95995 A40 1.91606 0.00001 0.00000 -0.00731 -0.00692 1.90914 A41 1.88748 0.00001 0.00000 0.01574 0.01622 1.90370 A42 1.92887 0.00013 0.00000 -0.00205 -0.00191 1.92695 A43 1.91583 -0.00014 0.00000 0.00793 0.00857 1.92440 A44 1.84328 -0.00001 0.00000 -0.00766 -0.00783 1.83545 A45 1.97086 0.00002 0.00000 0.00517 0.00336 1.97421 A46 1.91948 0.00001 0.00000 0.00956 0.01014 1.92962 A47 1.88072 0.00001 0.00000 -0.01521 -0.01476 1.86596 A48 1.93006 0.00010 0.00000 0.00281 0.00306 1.93312 A49 1.91125 -0.00014 0.00000 -0.00861 -0.00794 1.90330 A50 1.84666 -0.00002 0.00000 0.00568 0.00547 1.85213 D1 -1.92745 -0.00137 0.00000 0.00526 0.00494 -1.92251 D2 2.13954 -0.00032 0.00000 0.04378 0.04363 2.18317 D3 0.10634 0.00025 0.00000 0.03818 0.03795 0.14429 D4 1.93569 0.00106 0.00000 -0.00819 -0.00794 1.92776 D5 -2.13950 0.00054 0.00000 -0.04514 -0.04501 -2.18451 D6 -0.10254 -0.00033 0.00000 -0.04631 -0.04597 -0.14851 D7 -0.08701 0.00028 0.00000 -0.15624 -0.15624 -0.24325 D8 2.49722 0.00007 0.00000 -0.10252 -0.10219 2.39503 D9 -1.85539 0.00012 0.00000 -0.12777 -0.12736 -1.98275 D10 -2.57829 0.00014 0.00000 -0.06747 -0.06795 -2.64624 D11 0.00595 -0.00007 0.00000 -0.01375 -0.01390 -0.00795 D12 1.93653 -0.00002 0.00000 -0.03900 -0.03907 1.89746 D13 1.75011 0.00020 0.00000 -0.10127 -0.10149 1.64862 D14 -1.94884 -0.00001 0.00000 -0.04755 -0.04743 -1.99627 D15 -0.01826 0.00003 0.00000 -0.07281 -0.07261 -0.09087 D16 -0.07115 -0.00002 0.00000 -0.01503 -0.01464 -0.08579 D17 -2.70692 -0.00012 0.00000 0.04731 0.04635 -2.66057 D18 1.93593 -0.00027 0.00000 0.00491 0.00398 1.93992 D19 -3.13119 0.00019 0.00000 0.07602 0.07553 -3.05566 D20 -1.00120 0.00018 0.00000 0.06909 0.06916 -0.93204 D21 1.12173 -0.00001 0.00000 0.07815 0.07755 1.19928 D22 -0.79682 -0.00001 0.00000 0.08475 0.08444 -0.71237 D23 1.33317 -0.00001 0.00000 0.07782 0.07807 1.41124 D24 -2.82708 -0.00020 0.00000 0.08688 0.08647 -2.74062 D25 1.14108 -0.00040 0.00000 0.06440 0.06422 1.20530 D26 -3.01212 -0.00041 0.00000 0.05747 0.05785 -2.95427 D27 -0.88919 -0.00060 0.00000 0.06653 0.06624 -0.82295 D28 0.06140 0.00015 0.00000 0.03713 0.03672 0.09811 D29 2.76975 0.00001 0.00000 0.07866 0.07869 2.84844 D30 -1.92317 0.00032 0.00000 0.05464 0.05580 -1.86736 D31 1.03534 -0.00025 0.00000 0.06824 0.06804 1.10339 D32 -3.11561 -0.00023 0.00000 0.07090 0.07143 -3.04419 D33 -1.08239 -0.00004 0.00000 0.08111 0.08168 -1.00071 D34 -1.29531 -0.00014 0.00000 0.07090 0.07050 -1.22481 D35 0.83692 -0.00011 0.00000 0.07356 0.07388 0.91080 D36 2.87014 0.00008 0.00000 0.08376 0.08414 2.95427 D37 3.04432 0.00024 0.00000 0.07320 0.07294 3.11726 D38 -1.10663 0.00026 0.00000 0.07586 0.07632 -1.03031 D39 0.92659 0.00045 0.00000 0.08607 0.08657 1.01316 D40 -1.80258 0.00016 0.00000 -0.00501 -0.00532 -1.80790 D41 1.16402 0.00024 0.00000 -0.00791 -0.00828 1.15574 D42 0.01050 -0.00013 0.00000 0.03045 0.03027 0.04078 D43 2.97710 -0.00005 0.00000 0.02755 0.02732 3.00441 D44 2.69590 -0.00017 0.00000 0.00226 0.00264 2.69854 D45 -0.62070 -0.00009 0.00000 -0.00064 -0.00031 -0.62101 D46 -1.19862 -0.00024 0.00000 -0.09466 -0.09398 -1.29260 D47 0.96008 -0.00006 0.00000 -0.10721 -0.10693 0.85315 D48 2.96304 -0.00007 0.00000 -0.11153 -0.11107 2.85197 D49 -2.99678 0.00001 0.00000 -0.10149 -0.10122 -3.09800 D50 -0.83809 0.00019 0.00000 -0.11405 -0.11416 -0.95225 D51 1.16488 0.00019 0.00000 -0.11837 -0.11831 1.04657 D52 0.57621 0.00009 0.00000 -0.07023 -0.07000 0.50620 D53 2.73490 0.00027 0.00000 -0.08279 -0.08295 2.65195 D54 -1.54531 0.00026 0.00000 -0.08711 -0.08710 -1.63241 D55 -2.95530 -0.00015 0.00000 0.03151 0.03154 -2.92376 D56 0.01543 -0.00007 0.00000 0.02845 0.02839 0.04383 D57 0.01292 -0.00006 0.00000 0.02847 0.02844 0.04137 D58 2.98366 0.00001 0.00000 0.02541 0.02530 3.00896 D59 -1.15901 -0.00019 0.00000 -0.01013 -0.00981 -1.16882 D60 -2.94191 -0.00010 0.00000 0.03712 0.03733 -2.90458 D61 0.60471 0.00015 0.00000 0.00751 0.00724 0.61195 D62 1.80984 -0.00012 0.00000 -0.01368 -0.01345 1.79639 D63 0.02694 -0.00003 0.00000 0.03358 0.03369 0.06063 D64 -2.70962 0.00022 0.00000 0.00397 0.00360 -2.70602 D65 1.14547 0.00039 0.00000 -0.09672 -0.09745 1.04801 D66 -1.01959 0.00023 0.00000 -0.11136 -0.11175 -1.13134 D67 -3.02464 0.00024 0.00000 -0.11472 -0.11531 -3.13994 D68 -0.59141 0.00000 0.00000 -0.07787 -0.07797 -0.66938 D69 -2.75647 -0.00016 0.00000 -0.09251 -0.09227 -2.84874 D70 1.52167 -0.00015 0.00000 -0.09587 -0.09583 1.42584 D71 2.93180 0.00027 0.00000 -0.10736 -0.10755 2.82425 D72 0.76675 0.00011 0.00000 -0.12200 -0.12185 0.64490 D73 -1.23830 0.00012 0.00000 -0.12536 -0.12541 -1.36371 D74 0.01302 -0.00008 0.00000 0.09883 0.09872 0.11175 D75 2.17225 0.00003 0.00000 0.11729 0.11695 2.28920 D76 -2.08264 -0.00001 0.00000 0.12071 0.12064 -1.96200 D77 -2.13857 -0.00019 0.00000 0.11442 0.11463 -2.02394 D78 0.02066 -0.00008 0.00000 0.13287 0.13285 0.15351 D79 2.04896 -0.00012 0.00000 0.13629 0.13654 2.18550 D80 2.11840 -0.00017 0.00000 0.12023 0.12022 2.23861 D81 -2.00556 -0.00006 0.00000 0.13868 0.13844 -1.86712 D82 0.02274 -0.00010 0.00000 0.14211 0.14213 0.16487 Item Value Threshold Converged? Maximum Force 0.011447 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.209385 0.001800 NO RMS Displacement 0.057173 0.001200 NO Predicted change in Energy=-1.289900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410188 1.129852 -0.370505 2 6 0 0.447218 0.335116 -1.501151 3 6 0 0.433774 1.736695 -1.595441 4 1 0 -1.342797 1.225041 0.723666 5 1 0 0.708050 -0.418485 -2.223293 6 1 0 0.845979 2.420520 -2.309223 7 1 0 -2.414516 1.099231 -0.739265 8 8 0 -0.728551 -0.079066 -0.805655 9 8 0 -0.725495 2.255678 -0.989205 10 6 0 2.031309 -0.231622 -0.287096 11 1 0 1.961422 -1.316269 -0.389246 12 6 0 3.046732 0.451945 -0.955644 13 1 0 3.740851 -0.074561 -1.602404 14 6 0 3.018577 1.858066 -0.947319 15 1 0 3.663895 2.420197 -1.615551 16 6 0 2.008057 2.477533 -0.227009 17 1 0 1.787917 3.535830 -0.345283 18 6 0 1.448904 0.317353 0.992757 19 6 0 1.519786 1.856038 1.054834 20 1 0 0.397633 -0.026505 1.096787 21 1 0 1.985558 -0.126462 1.854314 22 1 0 0.541567 2.282039 1.344922 23 1 0 2.235429 2.154675 1.852380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315150 0.000000 3 C 2.295414 1.404811 0.000000 4 H 1.100369 2.990974 2.965847 0.000000 5 H 3.212025 1.075843 2.261465 3.948635 0.000000 6 H 3.242644 2.271761 1.070988 3.926618 2.843652 7 H 1.070325 3.058408 3.041735 1.817850 3.775741 8 O 1.454465 1.427478 2.296029 2.101622 2.046638 9 O 1.455705 2.307792 1.407399 2.092176 3.275542 10 C 3.701955 2.074720 2.852745 3.811574 2.352614 11 H 4.165527 2.501244 3.620663 4.314475 2.395973 12 C 4.545996 2.658703 2.981186 4.762953 2.798932 13 H 5.431518 3.320559 3.770604 5.739603 3.114751 14 C 4.525149 3.039407 2.667583 4.713226 3.485589 15 H 5.381584 3.835057 3.301705 5.653963 4.143004 16 C 3.677123 2.941021 2.213552 3.701451 3.749945 17 H 4.002154 3.657605 2.575554 4.035315 4.508840 18 C 3.270022 2.687613 3.121504 2.947863 3.381317 19 C 3.338216 3.161750 2.866639 2.949950 4.071669 20 H 2.599677 2.623453 3.218426 2.175932 3.357520 21 H 4.249615 3.720038 4.216656 3.766015 4.283011 22 H 2.842458 3.449571 2.992449 2.248117 4.478025 23 H 4.391128 4.213628 3.912561 3.865477 5.056199 6 7 8 9 10 6 H 0.000000 7 H 3.852453 0.000000 8 O 3.314784 2.057977 0.000000 9 O 2.058920 2.062190 2.341950 0.000000 10 C 3.539471 4.662723 2.812295 3.778834 0.000000 11 H 4.346736 5.010588 2.989987 4.509799 1.091686 12 C 3.248196 5.503729 3.815394 4.181421 1.394742 13 H 3.886554 6.325452 4.539866 5.074868 2.162692 14 C 2.625132 5.489774 4.220606 3.765359 2.403620 15 H 2.902038 6.281712 5.118186 4.436905 3.385598 16 C 2.385223 4.660609 3.789466 2.846484 2.709921 17 H 2.447084 4.873671 4.428546 2.893210 3.775754 18 C 3.961047 4.305490 2.851797 3.523250 1.509501 19 C 3.477000 4.389792 3.501580 3.062531 2.533921 20 H 4.217801 3.542111 2.211411 3.289550 2.150837 21 H 5.012064 5.252582 3.800535 4.594562 2.144478 22 H 3.669416 3.805429 3.437004 2.655991 3.346835 23 H 4.395473 5.427022 4.565077 4.105104 3.211454 11 12 13 14 15 11 H 0.000000 12 C 2.150647 0.000000 13 H 2.485952 1.085038 0.000000 14 C 3.391965 1.406428 2.164685 0.000000 15 H 4.285255 2.165729 2.495979 1.085799 0.000000 16 C 3.797556 2.390139 3.377495 1.386988 2.161744 17 H 4.855399 3.386370 4.292927 2.166071 2.525374 18 C 2.200303 2.523378 3.484462 2.932842 4.016392 19 C 3.513395 2.888782 3.965004 2.500999 3.470798 20 H 2.513409 3.385131 4.297097 3.820906 4.900163 21 H 2.539643 3.058841 3.877195 3.585335 4.619767 22 H 4.239240 3.862344 4.947294 3.401427 4.304930 23 H 4.140944 3.382676 4.378506 2.922261 3.759995 16 17 18 19 20 16 C 0.000000 17 H 1.087402 0.000000 18 C 2.543002 3.501981 0.000000 19 C 1.505917 2.203162 1.541567 0.000000 20 H 3.258237 4.086892 1.110960 2.192021 0.000000 21 H 3.333647 4.276642 1.107813 2.187788 1.762199 22 H 2.158652 2.445848 2.192549 1.105686 2.326298 23 H 2.116552 2.633929 2.175620 1.112389 2.950586 21 22 23 21 H 0.000000 22 H 2.854026 0.000000 23 H 2.294782 1.772824 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 -2.328165 0.050677 0.390484 2 6 0 -0.629289 -0.698923 -0.992210 3 6 0 -0.628158 0.705822 -1.005827 4 1 0 -2.132500 0.081897 1.472867 5 1 0 -0.467763 -1.412625 -1.780865 6 1 0 -0.289260 1.424841 -1.723583 7 1 0 -3.368899 0.052904 0.140555 8 8 0 -1.723694 -1.138928 -0.188241 9 8 0 -1.699611 1.202322 -0.240159 10 6 0 1.074478 -1.352839 -0.005279 11 1 0 0.973541 -2.428925 -0.158995 12 6 0 2.017664 -0.643622 -0.748729 13 1 0 2.622346 -1.139947 -1.500611 14 6 0 2.016179 0.759916 -0.658622 15 1 0 2.589655 1.352146 -1.365269 16 6 0 1.107511 1.348445 0.208380 17 1 0 0.894365 2.414259 0.175970 18 6 0 0.654635 -0.871836 1.362552 19 6 0 0.760146 0.659800 1.501783 20 1 0 -0.383517 -1.209001 1.569415 21 1 0 1.279532 -1.370687 2.129299 22 1 0 -0.169896 1.079608 1.927606 23 1 0 1.568831 0.903747 2.225611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8893813 1.0987498 1.0254878 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 383.3317779234 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.026557 -0.001777 0.002164 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.328567218372E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-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 0.006205698 -0.000373009 0.004790556 2 6 -0.004114092 -0.000097198 -0.000564160 3 6 0.000709634 0.000399636 0.002933353 4 1 0.003001909 -0.000583485 -0.000789949 5 1 0.002261060 0.000647949 -0.000158474 6 1 -0.000700179 -0.000174076 -0.001078845 7 1 -0.012546734 -0.000204598 -0.006489383 8 8 0.003685684 0.006760039 0.000090071 9 8 0.003066649 -0.005642882 0.001217138 10 6 -0.001587114 -0.000499266 0.000719681 11 1 -0.001533196 0.000040174 -0.000177861 12 6 0.001087533 0.001302582 -0.000992818 13 1 0.000024897 -0.000051843 0.000119826 14 6 0.000535639 -0.001980693 -0.000759685 15 1 0.000241254 0.000046124 0.000288370 16 6 -0.002875242 -0.000384420 -0.001784249 17 1 0.001128020 0.000369100 0.000592385 18 6 0.000255484 0.000795726 0.000145219 19 6 0.000729256 -0.000339754 0.000451679 20 1 0.000525463 -0.000775948 0.001600987 21 1 0.001173512 0.000661926 -0.000364953 22 1 -0.000436297 -0.000214570 -0.000398940 23 1 -0.000838837 0.000298488 0.000610052 ------------------------------------------------------------------- Cartesian Forces: Max 0.012546734 RMS 0.002534669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014014736 RMS 0.001420552 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12907 0.00082 0.00189 0.00437 0.00544 Eigenvalues --- 0.01082 0.01227 0.01406 0.01709 0.02252 Eigenvalues --- 0.02341 0.02390 0.02657 0.02956 0.03085 Eigenvalues --- 0.03124 0.03284 0.03302 0.03879 0.03997 Eigenvalues --- 0.04681 0.04686 0.05879 0.05962 0.06349 Eigenvalues --- 0.06618 0.06640 0.07162 0.07310 0.07437 Eigenvalues --- 0.07944 0.08880 0.09594 0.10291 0.10432 Eigenvalues --- 0.10592 0.10740 0.12913 0.15181 0.20797 Eigenvalues --- 0.23113 0.24173 0.24472 0.25110 0.25170 Eigenvalues --- 0.25573 0.26379 0.26484 0.26780 0.26845 Eigenvalues --- 0.27008 0.27612 0.31722 0.31993 0.33416 Eigenvalues --- 0.34280 0.35644 0.37918 0.43172 0.43517 Eigenvalues --- 0.48576 0.55582 0.60708 Eigenvectors required to have negative eigenvalues: R11 R8 R5 D10 R16 1 0.58364 0.57021 -0.16324 -0.15577 0.15492 R13 R18 D8 D29 D17 1 -0.15316 -0.14861 0.14709 0.11618 -0.10878 RFO step: Lambda0=2.693471365D-05 Lambda=-2.89549074D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03911193 RMS(Int)= 0.00091736 Iteration 2 RMS(Cart)= 0.00118762 RMS(Int)= 0.00023011 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00023011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07940 -0.00065 0.00000 -0.00441 -0.00441 2.07498 R2 2.02262 0.01401 0.00000 0.05191 0.05191 2.07454 R3 2.74854 -0.00301 0.00000 -0.00430 -0.00444 2.74410 R4 2.75088 -0.00196 0.00000 -0.00440 -0.00459 2.74629 R5 2.65471 -0.00258 0.00000 -0.00668 -0.00655 2.64815 R6 2.03305 0.00020 0.00000 -0.00210 -0.00210 2.03095 R7 2.69754 -0.00308 0.00000 -0.02037 -0.02027 2.67727 R8 3.92065 -0.00010 0.00000 0.07535 0.07529 3.99595 R9 2.02387 0.00034 0.00000 0.00301 0.00301 2.02688 R10 2.65960 -0.00210 0.00000 0.00117 0.00120 2.66080 R11 4.18301 -0.00084 0.00000 -0.06674 -0.06674 4.11627 R12 2.06299 0.00007 0.00000 -0.00218 -0.00218 2.06080 R13 2.63568 0.00107 0.00000 -0.00391 -0.00390 2.63178 R14 2.85254 0.00040 0.00000 -0.00234 -0.00234 2.85021 R15 2.05042 -0.00003 0.00000 0.00017 0.00017 2.05060 R16 2.65776 -0.00152 0.00000 -0.00015 -0.00012 2.65765 R17 2.05186 -0.00001 0.00000 -0.00057 -0.00057 2.05130 R18 2.62103 0.00102 0.00000 0.00404 0.00407 2.62510 R19 2.05489 0.00007 0.00000 0.00205 0.00205 2.05694 R20 2.84577 0.00062 0.00000 0.00176 0.00180 2.84757 R21 2.91314 -0.00074 0.00000 -0.00159 -0.00154 2.91160 R22 2.09941 -0.00011 0.00000 -0.00283 -0.00283 2.09658 R23 2.09346 0.00002 0.00000 0.00272 0.00272 2.09619 R24 2.08944 0.00020 0.00000 0.00251 0.00251 2.09195 R25 2.10211 -0.00002 0.00000 -0.00180 -0.00180 2.10031 A1 1.98508 0.00232 0.00000 0.03439 0.03441 2.01948 A2 1.91845 -0.00109 0.00000 -0.01805 -0.01814 1.90032 A3 1.90383 -0.00016 0.00000 -0.00658 -0.00674 1.89709 A4 1.88904 0.00126 0.00000 0.00083 0.00097 1.89001 A5 1.89341 0.00068 0.00000 -0.00379 -0.00364 1.88976 A6 1.87050 -0.00334 0.00000 -0.00900 -0.00955 1.86095 A7 2.28648 0.00025 0.00000 0.00873 0.00782 2.29430 A8 1.89052 -0.00099 0.00000 0.00750 0.00713 1.89765 A9 1.89559 0.00021 0.00000 -0.00732 -0.00795 1.88765 A10 1.90021 0.00081 0.00000 0.02891 0.02785 1.92807 A11 1.58712 -0.00064 0.00000 -0.03515 -0.03458 1.55254 A12 1.83851 0.00056 0.00000 -0.02405 -0.02375 1.81476 A13 2.31594 0.00021 0.00000 -0.00850 -0.00878 2.30716 A14 1.92503 -0.00105 0.00000 -0.01108 -0.01122 1.91382 A15 1.86044 0.00029 0.00000 0.01263 0.01203 1.87247 A16 1.94836 0.00061 0.00000 0.00162 0.00114 1.94950 A17 1.49532 -0.00029 0.00000 0.01410 0.01453 1.50984 A18 1.76818 0.00074 0.00000 0.01278 0.01317 1.78135 A19 1.86567 0.00311 0.00000 0.00966 0.00950 1.87517 A20 1.86013 0.00246 0.00000 0.01192 0.01159 1.87172 A21 1.73936 -0.00010 0.00000 -0.01891 -0.01860 1.72076 A22 1.71278 -0.00122 0.00000 -0.02583 -0.02579 1.68698 A23 1.67319 0.00148 0.00000 0.01701 0.01671 1.68990 A24 2.08139 0.00023 0.00000 0.01602 0.01561 2.09700 A25 1.99981 -0.00024 0.00000 0.00124 0.00136 2.00116 A26 2.10490 -0.00003 0.00000 -0.00422 -0.00429 2.10060 A27 2.11022 0.00005 0.00000 0.00205 0.00214 2.11236 A28 2.06302 -0.00014 0.00000 -0.00215 -0.00234 2.06068 A29 2.09609 0.00010 0.00000 0.00059 0.00067 2.09676 A30 2.09677 0.00007 0.00000 0.00020 0.00028 2.09706 A31 2.05352 -0.00007 0.00000 0.00280 0.00263 2.05615 A32 2.11928 0.00001 0.00000 -0.00265 -0.00257 2.11671 A33 1.61844 -0.00087 0.00000 0.02442 0.02439 1.64283 A34 1.68555 0.00037 0.00000 0.01352 0.01373 1.69928 A35 1.72895 0.00116 0.00000 -0.01098 -0.01121 1.71774 A36 2.12431 0.00001 0.00000 -0.00719 -0.00754 2.11678 A37 2.08744 0.00000 0.00000 0.00383 0.00371 2.09115 A38 2.01374 -0.00022 0.00000 -0.00669 -0.00662 2.00712 A39 1.95995 -0.00005 0.00000 0.00575 0.00521 1.96515 A40 1.90914 0.00030 0.00000 0.00562 0.00574 1.91488 A41 1.90370 -0.00008 0.00000 -0.01158 -0.01142 1.89228 A42 1.92695 -0.00024 0.00000 0.00302 0.00304 1.93000 A43 1.92440 0.00019 0.00000 -0.00785 -0.00763 1.91677 A44 1.83545 -0.00013 0.00000 0.00483 0.00478 1.84024 A45 1.97421 -0.00019 0.00000 -0.00169 -0.00219 1.97203 A46 1.92962 0.00032 0.00000 -0.00486 -0.00469 1.92493 A47 1.86596 0.00005 0.00000 0.00767 0.00780 1.87376 A48 1.93312 -0.00027 0.00000 -0.00021 -0.00016 1.93296 A49 1.90330 0.00026 0.00000 0.00291 0.00312 1.90642 A50 1.85213 -0.00016 0.00000 -0.00352 -0.00358 1.84855 D1 -1.92251 0.00160 0.00000 -0.02774 -0.02787 -1.95039 D2 2.18317 -0.00143 0.00000 -0.05943 -0.05952 2.12365 D3 0.14429 -0.00112 0.00000 -0.05070 -0.05078 0.09352 D4 1.92776 -0.00212 0.00000 0.02150 0.02153 1.94929 D5 -2.18451 0.00109 0.00000 0.05739 0.05746 -2.12705 D6 -0.14851 0.00115 0.00000 0.05166 0.05176 -0.09675 D7 -0.24325 0.00081 0.00000 0.12896 0.12894 -0.11432 D8 2.39503 0.00031 0.00000 0.08408 0.08430 2.47934 D9 -1.98275 0.00085 0.00000 0.10017 0.10040 -1.88235 D10 -2.64624 0.00050 0.00000 0.04719 0.04683 -2.59941 D11 -0.00795 0.00000 0.00000 0.00230 0.00219 -0.00576 D12 1.89746 0.00053 0.00000 0.01839 0.01829 1.91575 D13 1.64862 0.00025 0.00000 0.07527 0.07502 1.72364 D14 -1.99627 -0.00025 0.00000 0.03038 0.03038 -1.96589 D15 -0.09087 0.00028 0.00000 0.04647 0.04648 -0.04439 D16 -0.08579 0.00052 0.00000 0.02982 0.03016 -0.05564 D17 -2.66057 0.00034 0.00000 -0.02588 -0.02653 -2.68711 D18 1.93992 0.00058 0.00000 0.01280 0.01246 1.95238 D19 -3.05566 -0.00061 0.00000 -0.04931 -0.04961 -3.10527 D20 -0.93204 -0.00075 0.00000 -0.04508 -0.04496 -0.97701 D21 1.19928 -0.00070 0.00000 -0.05092 -0.05114 1.14814 D22 -0.71237 -0.00057 0.00000 -0.05925 -0.05947 -0.77184 D23 1.41124 -0.00071 0.00000 -0.05503 -0.05482 1.35642 D24 -2.74062 -0.00066 0.00000 -0.06087 -0.06100 -2.80162 D25 1.20530 0.00015 0.00000 -0.04234 -0.04246 1.16284 D26 -2.95427 0.00001 0.00000 -0.03812 -0.03782 -2.99209 D27 -0.82295 0.00007 0.00000 -0.04396 -0.04399 -0.86694 D28 0.09811 -0.00055 0.00000 -0.03325 -0.03345 0.06466 D29 2.84844 -0.00094 0.00000 -0.07038 -0.07056 2.77788 D30 -1.86736 -0.00085 0.00000 -0.04958 -0.04914 -1.91651 D31 1.10339 0.00025 0.00000 -0.04304 -0.04315 1.06023 D32 -3.04419 0.00016 0.00000 -0.04452 -0.04434 -3.08853 D33 -1.00071 0.00027 0.00000 -0.05053 -0.05038 -1.05109 D34 -1.22481 0.00008 0.00000 -0.04106 -0.04129 -1.26610 D35 0.91080 -0.00001 0.00000 -0.04254 -0.04248 0.86832 D36 2.95427 0.00010 0.00000 -0.04855 -0.04852 2.90576 D37 3.11726 -0.00048 0.00000 -0.04528 -0.04539 3.07187 D38 -1.03031 -0.00057 0.00000 -0.04675 -0.04658 -1.07689 D39 1.01316 -0.00047 0.00000 -0.05277 -0.05262 0.96054 D40 -1.80790 0.00043 0.00000 0.00153 0.00147 -1.80643 D41 1.15574 0.00051 0.00000 0.00467 0.00458 1.16031 D42 0.04078 -0.00038 0.00000 -0.03207 -0.03225 0.00853 D43 3.00441 -0.00030 0.00000 -0.02893 -0.02915 2.97527 D44 2.69854 -0.00055 0.00000 -0.00124 -0.00107 2.69747 D45 -0.62101 -0.00047 0.00000 0.00190 0.00203 -0.61898 D46 -1.29260 0.00124 0.00000 0.06373 0.06401 -1.22859 D47 0.85315 0.00111 0.00000 0.07557 0.07572 0.92887 D48 2.85197 0.00108 0.00000 0.07805 0.07825 2.93022 D49 -3.09800 0.00067 0.00000 0.07624 0.07628 -3.02172 D50 -0.95225 0.00054 0.00000 0.08807 0.08799 -0.86426 D51 1.04657 0.00051 0.00000 0.09055 0.09052 1.13709 D52 0.50620 0.00071 0.00000 0.04279 0.04286 0.54907 D53 2.65195 0.00058 0.00000 0.05462 0.05457 2.70652 D54 -1.63241 0.00055 0.00000 0.05710 0.05710 -1.57531 D55 -2.92376 -0.00025 0.00000 -0.02672 -0.02672 -2.95048 D56 0.04383 -0.00020 0.00000 -0.02472 -0.02475 0.01908 D57 0.04137 -0.00018 0.00000 -0.02346 -0.02348 0.01788 D58 3.00896 -0.00013 0.00000 -0.02145 -0.02152 2.98744 D59 -1.16882 -0.00030 0.00000 0.00351 0.00360 -1.16522 D60 -2.90458 -0.00019 0.00000 -0.02692 -0.02683 -2.93142 D61 0.61195 0.00054 0.00000 0.00583 0.00575 0.61770 D62 1.79639 -0.00024 0.00000 0.00585 0.00590 1.80229 D63 0.06063 -0.00013 0.00000 -0.02458 -0.02453 0.03609 D64 -2.70602 0.00060 0.00000 0.00818 0.00805 -2.69797 D65 1.04801 -0.00054 0.00000 0.06322 0.06295 1.11096 D66 -1.13134 -0.00030 0.00000 0.06857 0.06843 -1.06291 D67 -3.13994 -0.00030 0.00000 0.07095 0.07075 -3.06920 D68 -0.66938 -0.00022 0.00000 0.04012 0.04007 -0.62931 D69 -2.84874 0.00003 0.00000 0.04547 0.04555 -2.80319 D70 1.42584 0.00002 0.00000 0.04785 0.04787 1.47371 D71 2.82425 0.00042 0.00000 0.07116 0.07106 2.89531 D72 0.64490 0.00066 0.00000 0.07651 0.07654 0.72144 D73 -1.36371 0.00066 0.00000 0.07889 0.07887 -1.28485 D74 0.11175 -0.00039 0.00000 -0.05728 -0.05731 0.05444 D75 2.28920 -0.00031 0.00000 -0.06516 -0.06527 2.22392 D76 -1.96200 -0.00050 0.00000 -0.06782 -0.06785 -2.02985 D77 -2.02394 -0.00056 0.00000 -0.07073 -0.07065 -2.09460 D78 0.15351 -0.00049 0.00000 -0.07861 -0.07862 0.07489 D79 2.18550 -0.00068 0.00000 -0.08127 -0.08120 2.10430 D80 2.23861 -0.00038 0.00000 -0.07375 -0.07375 2.16486 D81 -1.86712 -0.00030 0.00000 -0.08164 -0.08172 -1.94884 D82 0.16487 -0.00050 0.00000 -0.08430 -0.08430 0.08057 Item Value Threshold Converged? Maximum Force 0.014015 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.163268 0.001800 NO RMS Displacement 0.039075 0.001200 NO Predicted change in Energy=-1.824230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431146 1.112680 -0.377363 2 6 0 0.436995 0.368341 -1.519698 3 6 0 0.430854 1.768946 -1.564748 4 1 0 -1.378961 1.156675 0.718548 5 1 0 0.746887 -0.365372 -2.241278 6 1 0 0.812193 2.468238 -2.283078 7 1 0 -2.441793 1.096058 -0.805699 8 8 0 -0.722999 -0.069808 -0.834409 9 8 0 -0.723377 2.258317 -0.923791 10 6 0 2.029811 -0.243694 -0.270806 11 1 0 1.915303 -1.322907 -0.377778 12 6 0 3.040025 0.424105 -0.958601 13 1 0 3.719697 -0.111709 -1.613164 14 6 0 3.025718 1.830391 -0.954113 15 1 0 3.682632 2.384472 -1.617263 16 6 0 2.015730 2.465946 -0.242981 17 1 0 1.831208 3.532864 -0.354500 18 6 0 1.478598 0.323341 1.013521 19 6 0 1.511529 1.863460 1.042885 20 1 0 0.445349 -0.047781 1.173429 21 1 0 2.071956 -0.081776 1.858655 22 1 0 0.513713 2.272401 1.293106 23 1 0 2.191190 2.199649 1.855492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312774 0.000000 3 C 2.303825 1.401343 0.000000 4 H 1.098034 2.988129 2.977204 0.000000 5 H 3.225313 1.074730 2.261168 3.949231 0.000000 6 H 3.240657 2.265633 1.072580 3.940953 2.834671 7 H 1.097797 3.053980 3.046479 1.859198 3.790032 8 O 1.452115 1.416751 2.290368 2.084759 2.056016 9 O 1.453274 2.296428 1.408034 2.083430 3.283473 10 C 3.718780 2.114564 2.877789 3.815702 2.354456 11 H 4.138937 2.519860 3.629331 4.266431 2.398896 12 C 4.561068 2.663401 2.997297 4.782983 2.743541 13 H 5.436682 3.318933 3.788892 5.748217 3.049012 14 C 4.550976 3.026378 2.666453 4.759505 3.416320 15 H 5.413459 3.822102 3.309939 5.708171 4.070582 16 C 3.705447 2.919308 2.178235 3.763330 3.690463 17 H 4.062114 3.649072 2.556775 4.135564 4.464519 18 C 3.320274 2.739372 3.136083 2.991170 3.406383 19 C 3.352627 3.155445 2.824277 2.993271 4.042041 20 H 2.696823 2.725098 3.286080 2.232876 3.442675 21 H 4.324144 3.780075 4.223514 3.839587 4.318064 22 H 2.813875 3.397528 2.903044 2.270941 4.416343 23 H 4.391863 4.221706 3.870702 3.889269 5.044687 6 7 8 9 10 6 H 0.000000 7 H 3.828049 0.000000 8 O 3.301081 2.077094 0.000000 9 O 2.061481 2.077919 2.329840 0.000000 10 C 3.589765 4.698541 2.815288 3.777102 0.000000 11 H 4.384040 5.001879 2.956249 4.481733 1.090530 12 C 3.300903 5.524965 3.797331 4.186735 1.392677 13 H 3.944426 6.330456 4.510628 5.082634 2.162189 14 C 2.659453 5.518601 4.204517 3.773561 2.400118 15 H 2.947837 6.310882 5.103522 4.462033 3.384084 16 C 2.368649 4.697101 3.778951 2.830074 2.709820 17 H 2.427186 4.939650 4.442244 2.911094 3.782703 18 C 3.989016 4.390458 2.901110 3.513689 1.508264 19 C 3.452080 4.431132 3.500696 3.003087 2.536631 20 H 4.290963 3.682513 2.323130 3.329015 2.152839 21 H 5.024293 5.372151 3.881302 4.586058 2.136023 22 H 3.593958 3.811008 3.397310 2.538744 3.327929 23 H 4.370530 5.455675 4.569300 4.027724 3.243010 11 12 13 14 15 11 H 0.000000 12 C 2.157407 0.000000 13 H 2.499804 1.085128 0.000000 14 C 3.392414 1.406366 2.165111 0.000000 15 H 4.290039 2.165599 2.496459 1.085500 0.000000 16 C 3.792580 2.393827 3.380120 1.389142 2.161909 17 H 4.856555 3.389773 4.293430 2.164442 2.518164 18 C 2.199217 2.517434 3.480125 2.921706 4.003381 19 C 3.512015 2.900688 3.978931 2.506364 3.472972 20 H 2.488565 3.391250 4.300064 3.835658 4.917705 21 H 2.562533 3.021589 3.843107 3.532379 4.556168 22 H 4.205062 3.855987 4.940519 3.399344 4.304052 23 H 4.179953 3.433977 4.439626 2.954093 3.783991 16 17 18 19 20 16 C 0.000000 17 H 1.088485 0.000000 18 C 2.541273 3.506687 0.000000 19 C 1.506871 2.200407 1.540751 0.000000 20 H 3.284987 4.132335 1.109462 2.192401 0.000000 21 H 3.303169 4.245190 1.109254 2.182545 1.765373 22 H 2.157100 2.457471 2.192717 1.107015 2.324272 23 H 2.122567 2.605977 2.176519 1.111437 2.926451 21 22 23 21 H 0.000000 22 H 2.879257 0.000000 23 H 2.284541 1.770735 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 -2.351610 0.022993 0.377455 2 6 0 -0.633834 -0.697549 -0.993307 3 6 0 -0.632754 0.703788 -0.997196 4 1 0 -2.173386 0.034375 1.460869 5 1 0 -0.415446 -1.411353 -1.766505 6 1 0 -0.330374 1.421858 -1.734332 7 1 0 -3.404909 0.024533 0.068076 8 8 0 -1.711170 -1.149360 -0.191810 9 8 0 -1.701275 1.180355 -0.213802 10 6 0 1.086542 -1.354837 0.045759 11 1 0 0.950975 -2.429785 -0.078194 12 6 0 2.016835 -0.672586 -0.734394 13 1 0 2.611988 -1.192578 -1.477969 14 6 0 2.015550 0.733014 -0.687992 15 1 0 2.596729 1.302804 -1.406240 16 6 0 1.099667 1.352842 0.152655 17 1 0 0.912970 2.423576 0.093752 18 6 0 0.691670 -0.822907 1.400745 19 6 0 0.741350 0.715474 1.470241 20 1 0 -0.319577 -1.192926 1.667897 21 1 0 1.374661 -1.256002 2.159952 22 1 0 -0.217434 1.122311 1.845340 23 1 0 1.512871 1.023839 2.208455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8945738 1.0957434 1.0231050 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 383.2176719394 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011514 -0.000544 -0.003204 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.508488852682E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000200542 -0.000204035 0.000019348 2 6 -0.001368985 0.000335075 -0.000924010 3 6 0.000865052 0.000002128 0.000714690 4 1 0.000104253 -0.000067260 -0.000076946 5 1 0.000709513 0.000209033 0.000222220 6 1 -0.000729540 0.000062637 -0.000273996 7 1 0.000155776 0.000073380 -0.000360522 8 8 0.000303042 0.000465660 0.000308146 9 8 0.000209135 -0.000484389 0.000604867 10 6 0.000484783 -0.000096138 0.000453367 11 1 -0.000560521 0.000096838 -0.000128565 12 6 0.000034211 -0.000381432 0.000059654 13 1 -0.000012630 -0.000012940 -0.000016750 14 6 -0.000209375 -0.000017435 0.000087199 15 1 0.000038995 0.000005865 0.000027197 16 6 -0.000087376 -0.000332883 -0.000476635 17 1 0.000534184 0.000091587 0.000093513 18 6 -0.000224662 0.000039343 -0.000213575 19 6 0.000113889 0.000164938 -0.000047028 20 1 0.000062804 -0.000205647 0.000358750 21 1 0.000514450 0.000242566 -0.000242393 22 1 -0.000280471 -0.000233263 -0.000452468 23 1 -0.000455985 0.000246370 0.000263939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368985 RMS 0.000373666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426176 RMS 0.000144551 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 20 21 22 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12901 0.00049 0.00184 0.00428 0.00535 Eigenvalues --- 0.01082 0.01226 0.01406 0.01710 0.02252 Eigenvalues --- 0.02347 0.02390 0.02667 0.02957 0.03087 Eigenvalues --- 0.03125 0.03286 0.03304 0.03889 0.04002 Eigenvalues --- 0.04686 0.04690 0.05847 0.05967 0.06351 Eigenvalues --- 0.06620 0.06641 0.07163 0.07291 0.07455 Eigenvalues --- 0.07964 0.08903 0.09606 0.10293 0.10433 Eigenvalues --- 0.10599 0.10742 0.12943 0.15204 0.21058 Eigenvalues --- 0.23176 0.24181 0.24478 0.25111 0.25170 Eigenvalues --- 0.25570 0.26386 0.26493 0.26776 0.26848 Eigenvalues --- 0.27011 0.27612 0.31761 0.32021 0.33438 Eigenvalues --- 0.34300 0.35671 0.37968 0.43172 0.43554 Eigenvalues --- 0.48599 0.55592 0.60719 Eigenvectors required to have negative eigenvalues: R11 R8 R5 D10 R16 1 0.58336 0.57011 -0.16321 -0.15575 0.15517 R13 R18 D8 D29 D17 1 -0.15208 -0.14984 0.14781 0.11721 -0.10948 RFO step: Lambda0=5.921383030D-08 Lambda=-8.61143204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04749716 RMS(Int)= 0.00135718 Iteration 2 RMS(Cart)= 0.00157947 RMS(Int)= 0.00032151 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00032151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07498 -0.00007 0.00000 -0.00102 -0.00102 2.07396 R2 2.07454 0.00000 0.00000 -0.01335 -0.01335 2.06119 R3 2.74410 -0.00042 0.00000 -0.00129 -0.00139 2.74271 R4 2.74629 -0.00023 0.00000 -0.00069 -0.00084 2.74545 R5 2.64815 -0.00043 0.00000 -0.00042 -0.00026 2.64789 R6 2.03095 -0.00009 0.00000 -0.00261 -0.00261 2.02833 R7 2.67727 -0.00028 0.00000 -0.00438 -0.00429 2.67298 R8 3.99595 0.00010 0.00000 0.03109 0.03128 4.02723 R9 2.02688 -0.00004 0.00000 0.00002 0.00002 2.02690 R10 2.66080 -0.00008 0.00000 0.01045 0.01046 2.67126 R11 4.11627 -0.00028 0.00000 -0.05002 -0.05021 4.06606 R12 2.06080 -0.00002 0.00000 -0.00130 -0.00130 2.05950 R13 2.63178 -0.00014 0.00000 -0.00400 -0.00402 2.62776 R14 2.85021 -0.00019 0.00000 -0.00109 -0.00082 2.84939 R15 2.05060 0.00001 0.00000 0.00024 0.00024 2.05083 R16 2.65765 0.00017 0.00000 0.00059 0.00044 2.65809 R17 2.05130 0.00001 0.00000 0.00033 0.00033 2.05163 R18 2.62510 -0.00007 0.00000 0.00091 0.00080 2.62590 R19 2.05694 -0.00001 0.00000 0.00202 0.00202 2.05895 R20 2.84757 -0.00009 0.00000 -0.00018 -0.00034 2.84723 R21 2.91160 -0.00007 0.00000 0.00122 0.00137 2.91297 R22 2.09658 0.00006 0.00000 -0.00091 -0.00091 2.09567 R23 2.09619 0.00000 0.00000 0.00134 0.00134 2.09753 R24 2.09195 0.00006 0.00000 0.00554 0.00554 2.09750 R25 2.10031 -0.00001 0.00000 -0.00407 -0.00407 2.09624 A1 2.01948 0.00025 0.00000 -0.00559 -0.00560 2.01389 A2 1.90032 -0.00008 0.00000 0.00166 0.00152 1.90183 A3 1.89709 0.00003 0.00000 0.00407 0.00399 1.90108 A4 1.89001 0.00001 0.00000 -0.00064 -0.00035 1.88965 A5 1.88976 -0.00014 0.00000 -0.00262 -0.00240 1.88737 A6 1.86095 -0.00009 0.00000 0.00385 0.00350 1.86445 A7 2.29430 -0.00002 0.00000 0.00215 0.00212 2.29642 A8 1.89765 0.00003 0.00000 0.00913 0.00892 1.90657 A9 1.88765 0.00002 0.00000 -0.00185 -0.00263 1.88502 A10 1.92807 0.00011 0.00000 0.01066 0.01021 1.93827 A11 1.55254 -0.00008 0.00000 -0.00572 -0.00514 1.54741 A12 1.81476 -0.00017 0.00000 -0.03309 -0.03280 1.78196 A13 2.30716 -0.00003 0.00000 0.00067 0.00057 2.30774 A14 1.91382 -0.00008 0.00000 -0.00790 -0.00810 1.90571 A15 1.87247 0.00008 0.00000 0.00600 0.00491 1.87738 A16 1.94950 0.00004 0.00000 -0.01195 -0.01236 1.93714 A17 1.50984 0.00010 0.00000 0.02227 0.02272 1.53256 A18 1.78135 -0.00005 0.00000 0.00851 0.00915 1.79051 A19 1.87517 0.00011 0.00000 -0.00217 -0.00231 1.87286 A20 1.87172 0.00004 0.00000 0.00211 0.00180 1.87353 A21 1.72076 -0.00003 0.00000 -0.00860 -0.00832 1.71245 A22 1.68698 0.00008 0.00000 -0.01162 -0.01155 1.67544 A23 1.68990 -0.00020 0.00000 0.00794 0.00751 1.69741 A24 2.09700 0.00002 0.00000 0.00845 0.00831 2.10531 A25 2.00116 -0.00001 0.00000 0.00120 0.00142 2.00258 A26 2.10060 0.00006 0.00000 -0.00419 -0.00432 2.09628 A27 2.11236 0.00003 0.00000 0.00342 0.00357 2.11593 A28 2.06068 -0.00006 0.00000 -0.00423 -0.00454 2.05614 A29 2.09676 0.00003 0.00000 0.00084 0.00100 2.09776 A30 2.09706 0.00001 0.00000 -0.00153 -0.00135 2.09571 A31 2.05615 -0.00002 0.00000 0.00525 0.00486 2.06101 A32 2.11671 0.00001 0.00000 -0.00337 -0.00317 2.11354 A33 1.64283 0.00019 0.00000 0.03093 0.03124 1.67407 A34 1.69928 0.00009 0.00000 0.01915 0.01957 1.71885 A35 1.71774 -0.00025 0.00000 -0.04379 -0.04453 1.67322 A36 2.11678 -0.00003 0.00000 -0.01423 -0.01479 2.10199 A37 2.09115 0.00005 0.00000 0.01422 0.01432 2.10547 A38 2.00712 -0.00004 0.00000 -0.00320 -0.00265 2.00446 A39 1.96515 0.00005 0.00000 0.00556 0.00459 1.96975 A40 1.91488 -0.00002 0.00000 0.00203 0.00233 1.91720 A41 1.89228 -0.00005 0.00000 -0.01089 -0.01058 1.88170 A42 1.93000 0.00000 0.00000 -0.00284 -0.00270 1.92730 A43 1.91677 -0.00004 0.00000 -0.00405 -0.00362 1.91315 A44 1.84024 0.00006 0.00000 0.01027 0.01013 1.85037 A45 1.97203 -0.00002 0.00000 -0.00308 -0.00461 1.96742 A46 1.92493 0.00000 0.00000 -0.01105 -0.01065 1.91428 A47 1.87376 0.00005 0.00000 0.01623 0.01660 1.89035 A48 1.93296 -0.00003 0.00000 -0.00748 -0.00735 1.92561 A49 1.90642 0.00001 0.00000 0.01009 0.01063 1.91705 A50 1.84855 -0.00001 0.00000 -0.00364 -0.00376 1.84478 D1 -1.95039 -0.00007 0.00000 -0.04655 -0.04656 -1.99695 D2 2.12365 -0.00033 0.00000 -0.04024 -0.04035 2.08330 D3 0.09352 -0.00012 0.00000 -0.03886 -0.03920 0.05432 D4 1.94929 -0.00001 0.00000 0.05303 0.05314 2.00243 D5 -2.12705 0.00022 0.00000 0.04701 0.04721 -2.07984 D6 -0.09675 0.00012 0.00000 0.04695 0.04741 -0.04934 D7 -0.11432 0.00041 0.00000 0.10557 0.10553 -0.00878 D8 2.47934 0.00026 0.00000 0.05810 0.05822 2.53755 D9 -1.88235 0.00020 0.00000 0.06727 0.06746 -1.81488 D10 -2.59941 0.00013 0.00000 0.06164 0.06151 -2.53790 D11 -0.00576 -0.00002 0.00000 0.01418 0.01420 0.00844 D12 1.91575 -0.00007 0.00000 0.02334 0.02345 1.93919 D13 1.72364 0.00030 0.00000 0.09663 0.09665 1.82029 D14 -1.96589 0.00015 0.00000 0.04916 0.04933 -1.91656 D15 -0.04439 0.00009 0.00000 0.05833 0.05858 0.01419 D16 -0.05564 0.00008 0.00000 0.01609 0.01622 -0.03942 D17 -2.68711 -0.00008 0.00000 -0.01464 -0.01496 -2.70207 D18 1.95238 0.00004 0.00000 0.00170 0.00102 1.95340 D19 -3.10527 -0.00011 0.00000 -0.05465 -0.05478 3.12314 D20 -0.97701 -0.00008 0.00000 -0.05079 -0.05083 -1.02783 D21 1.14814 -0.00004 0.00000 -0.05590 -0.05618 1.09196 D22 -0.77184 -0.00016 0.00000 -0.05533 -0.05543 -0.82727 D23 1.35642 -0.00013 0.00000 -0.05148 -0.05148 1.30494 D24 -2.80162 -0.00009 0.00000 -0.05658 -0.05683 -2.85845 D25 1.16284 -0.00008 0.00000 -0.04829 -0.04835 1.11449 D26 -2.99209 -0.00004 0.00000 -0.04444 -0.04440 -3.03649 D27 -0.86694 -0.00001 0.00000 -0.04954 -0.04976 -0.91669 D28 0.06466 -0.00006 0.00000 -0.03848 -0.03867 0.02599 D29 2.77788 -0.00019 0.00000 -0.07156 -0.07118 2.70670 D30 -1.91651 -0.00009 0.00000 -0.04631 -0.04544 -1.96195 D31 1.06023 -0.00013 0.00000 -0.05965 -0.05968 1.00055 D32 -3.08853 -0.00011 0.00000 -0.06485 -0.06428 3.13038 D33 -1.05109 -0.00018 0.00000 -0.07334 -0.07262 -1.12372 D34 -1.26610 -0.00016 0.00000 -0.06986 -0.07020 -1.33630 D35 0.86832 -0.00014 0.00000 -0.07506 -0.07479 0.79353 D36 2.90576 -0.00021 0.00000 -0.08355 -0.08314 2.82262 D37 3.07187 -0.00022 0.00000 -0.06237 -0.06272 3.00916 D38 -1.07689 -0.00020 0.00000 -0.06758 -0.06731 -1.14420 D39 0.96054 -0.00027 0.00000 -0.07607 -0.07566 0.88489 D40 -1.80643 -0.00010 0.00000 0.00050 0.00028 -1.80614 D41 1.16031 -0.00012 0.00000 0.00077 0.00052 1.16083 D42 0.00853 -0.00009 0.00000 -0.01476 -0.01474 -0.00621 D43 2.97527 -0.00010 0.00000 -0.01449 -0.01450 2.96077 D44 2.69747 0.00008 0.00000 -0.00065 -0.00042 2.69705 D45 -0.61898 0.00006 0.00000 -0.00037 -0.00018 -0.61916 D46 -1.22859 0.00009 0.00000 0.06597 0.06635 -1.16224 D47 0.92887 0.00012 0.00000 0.06772 0.06784 0.99671 D48 2.93022 0.00015 0.00000 0.07504 0.07529 3.00551 D49 -3.02172 0.00023 0.00000 0.07141 0.07163 -2.95009 D50 -0.86426 0.00026 0.00000 0.07317 0.07312 -0.79114 D51 1.13709 0.00029 0.00000 0.08048 0.08057 1.21766 D52 0.54907 0.00007 0.00000 0.05613 0.05629 0.60536 D53 2.70652 0.00010 0.00000 0.05789 0.05778 2.76430 D54 -1.57531 0.00013 0.00000 0.06520 0.06523 -1.51008 D55 -2.95048 -0.00005 0.00000 -0.01863 -0.01857 -2.96904 D56 0.01908 -0.00007 0.00000 -0.01673 -0.01671 0.00237 D57 0.01788 -0.00007 0.00000 -0.01808 -0.01805 -0.00017 D58 2.98744 -0.00008 0.00000 -0.01618 -0.01620 2.97124 D59 -1.16522 0.00013 0.00000 0.01391 0.01418 -1.15104 D60 -2.93142 -0.00009 0.00000 -0.02564 -0.02547 -2.95689 D61 0.61770 -0.00004 0.00000 -0.01588 -0.01611 0.60160 D62 1.80229 0.00012 0.00000 0.01604 0.01626 1.81855 D63 0.03609 -0.00010 0.00000 -0.02351 -0.02339 0.01270 D64 -2.69797 -0.00005 0.00000 -0.01375 -0.01403 -2.71200 D65 1.11096 0.00022 0.00000 0.08521 0.08453 1.19549 D66 -1.06291 0.00027 0.00000 0.10584 0.10546 -0.95745 D67 -3.06920 0.00025 0.00000 0.10688 0.10636 -2.96283 D68 -0.62931 0.00013 0.00000 0.07177 0.07169 -0.55762 D69 -2.80319 0.00018 0.00000 0.09240 0.09262 -2.71057 D70 1.47371 0.00017 0.00000 0.09344 0.09353 1.56724 D71 2.89531 0.00018 0.00000 0.08377 0.08359 2.97890 D72 0.72144 0.00023 0.00000 0.10440 0.10451 0.82595 D73 -1.28485 0.00021 0.00000 0.10544 0.10542 -1.17943 D74 0.05444 -0.00013 0.00000 -0.08342 -0.08345 -0.02901 D75 2.22392 -0.00017 0.00000 -0.10608 -0.10630 2.11762 D76 -2.02985 -0.00019 0.00000 -0.10881 -0.10884 -2.13870 D77 -2.09460 -0.00014 0.00000 -0.08796 -0.08778 -2.18238 D78 0.07489 -0.00018 0.00000 -0.11061 -0.11064 -0.03574 D79 2.10430 -0.00020 0.00000 -0.11334 -0.11318 1.99113 D80 2.16486 -0.00020 0.00000 -0.09640 -0.09638 2.06848 D81 -1.94884 -0.00024 0.00000 -0.11905 -0.11923 -2.06807 D82 0.08057 -0.00026 0.00000 -0.12178 -0.12177 -0.04120 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.225050 0.001800 NO RMS Displacement 0.047573 0.001200 NO Predicted change in Energy=-5.874768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425494 1.084998 -0.358117 2 6 0 0.439149 0.402696 -1.535526 3 6 0 0.430877 1.803859 -1.528815 4 1 0 -1.404941 1.075644 0.739146 5 1 0 0.770901 -0.304116 -2.272026 6 1 0 0.756989 2.530056 -2.247663 7 1 0 -2.419480 1.087008 -0.807215 8 8 0 -0.704826 -0.073409 -0.853324 9 8 0 -0.712379 2.258418 -0.832742 10 6 0 2.020925 -0.252739 -0.266648 11 1 0 1.869119 -1.326632 -0.373707 12 6 0 3.039745 0.391271 -0.960106 13 1 0 3.707925 -0.157204 -1.616219 14 6 0 3.048183 1.797843 -0.957260 15 1 0 3.724074 2.339197 -1.612090 16 6 0 2.042158 2.456706 -0.261051 17 1 0 1.907839 3.532296 -0.371443 18 6 0 1.491066 0.334576 1.017045 19 6 0 1.481979 1.876015 1.011393 20 1 0 0.473604 -0.057721 1.218825 21 1 0 2.130589 -0.031236 1.847234 22 1 0 0.451919 2.256166 1.174015 23 1 0 2.081193 2.259147 1.862665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308403 0.000000 3 C 2.309418 1.401203 0.000000 4 H 1.097495 3.004607 3.007353 0.000000 5 H 3.227513 1.073347 2.260870 3.962976 0.000000 6 H 3.228282 2.265793 1.072591 3.963620 2.834310 7 H 1.090735 3.028280 3.026404 1.849500 3.776166 8 O 1.451379 1.414481 2.295701 2.084813 2.060027 9 O 1.452830 2.294259 1.413569 2.085528 3.292147 10 C 3.698069 2.131118 2.889795 3.809565 2.363629 11 H 4.082974 2.526898 3.633564 4.210563 2.419759 12 C 4.558729 2.663520 3.020766 4.807396 2.711521 13 H 5.429353 3.317362 3.820007 5.762730 3.012934 14 C 4.569562 3.014611 2.678992 4.819717 3.366430 15 H 5.446422 3.814004 3.337464 5.782013 4.017940 16 C 3.730363 2.900496 2.151664 3.845805 3.644482 17 H 4.135281 3.647812 2.551161 4.271189 4.429774 18 C 3.310668 2.761664 3.124772 3.002210 3.427033 19 C 3.309783 3.121692 2.750033 3.008159 4.004927 20 H 2.720134 2.792781 3.319162 2.245783 3.512142 21 H 4.330736 3.806879 4.201702 3.866912 4.346437 22 H 2.691420 3.282854 2.740496 2.242916 4.304880 23 H 4.313624 4.205998 3.799075 3.849169 5.038140 6 7 8 9 10 6 H 0.000000 7 H 3.774551 0.000000 8 O 3.295317 2.070926 0.000000 9 O 2.057870 2.070519 2.331930 0.000000 10 C 3.642238 4.669511 2.793934 3.754640 0.000000 11 H 4.429738 4.940209 2.902721 4.441556 1.089840 12 C 3.382777 5.505503 3.774803 4.192957 1.390549 13 H 4.040805 6.304573 4.478995 5.097857 2.162507 14 C 2.729623 5.515717 4.194933 3.790706 2.395222 15 H 3.040390 6.321318 5.100152 4.505110 3.380690 16 C 2.367205 4.698998 3.781295 2.820216 2.709534 17 H 2.418499 4.989491 4.478765 2.949763 3.788174 18 C 4.002164 4.380234 2.913190 3.460931 1.507832 19 C 3.402179 4.376214 3.472685 2.891759 2.540757 20 H 4.335140 3.712840 2.383852 3.313606 2.153802 21 H 5.021470 5.385136 3.915912 4.528492 2.128282 22 H 3.446152 3.679285 3.297740 2.320057 3.291185 23 H 4.326858 5.362670 4.536444 3.881914 3.293506 11 12 13 14 15 11 H 0.000000 12 C 2.159958 0.000000 13 H 2.508506 1.085253 0.000000 14 C 3.390143 1.406601 2.166032 0.000000 15 H 4.291008 2.165134 2.496457 1.085677 0.000000 16 C 3.788968 2.397891 3.382866 1.389566 2.160545 17 H 4.859083 3.390247 4.289777 2.156825 2.502279 18 C 2.199256 2.512120 3.477124 2.909234 3.989634 19 C 3.510745 2.918545 3.999145 2.516883 3.481980 20 H 2.468553 3.396235 4.302116 3.847976 4.932023 21 H 2.584376 2.980978 3.807803 3.471699 4.486097 22 H 4.152149 3.837858 4.920502 3.390130 4.298404 23 H 4.231330 3.517928 4.537361 3.016595 3.844397 16 17 18 19 20 16 C 0.000000 17 H 1.089552 0.000000 18 C 2.537847 3.510985 0.000000 19 C 1.506691 2.199286 1.541476 0.000000 20 H 3.312512 4.180216 1.108981 2.190704 0.000000 21 H 3.262291 4.203678 1.109964 2.181039 1.772342 22 H 2.151393 2.477227 2.190200 1.109948 2.314423 23 H 2.133243 2.577247 2.183415 1.109284 2.892534 21 22 23 21 H 0.000000 22 H 2.916053 0.000000 23 H 2.290968 1.768836 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 -2.355675 0.006389 0.347297 2 6 0 -0.617428 -0.715044 -0.989399 3 6 0 -0.618026 0.685949 -1.013651 4 1 0 -2.228856 0.021091 1.437341 5 1 0 -0.362192 -1.440285 -1.738368 6 1 0 -0.359547 1.393762 -1.776962 7 1 0 -3.388506 0.005605 -0.003361 8 8 0 -1.692212 -1.167788 -0.189013 9 8 0 -1.686109 1.163920 -0.220608 10 6 0 1.076658 -1.353636 0.134849 11 1 0 0.909833 -2.428515 0.067342 12 6 0 2.026623 -0.732386 -0.668419 13 1 0 2.625283 -1.299967 -1.373566 14 6 0 2.042309 0.673810 -0.698258 15 1 0 2.654201 1.195739 -1.427556 16 6 0 1.111840 1.355052 0.077003 17 1 0 0.972812 2.428879 -0.044192 18 6 0 0.676720 -0.734374 1.450190 19 6 0 0.674813 0.806592 1.410538 20 1 0 -0.318320 -1.114833 1.758387 21 1 0 1.391907 -1.086352 2.222614 22 1 0 -0.332714 1.197599 1.663498 23 1 0 1.355659 1.204109 2.190884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9054808 1.1031362 1.0258033 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 383.7204704652 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.023269 0.007001 -0.000628 Ang= 2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.529024354626E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.001279127 0.000299321 0.001205764 2 6 -0.000124901 -0.000581998 0.000361427 3 6 -0.000533015 0.000499766 0.000366381 4 1 0.000747031 0.000012060 0.000168992 5 1 0.000192500 -0.000169405 -0.000155167 6 1 0.000527470 -0.000110185 -0.000192719 7 1 -0.003461331 -0.000081677 -0.001782922 8 8 0.000797681 0.000673587 -0.000475657 9 8 0.000611680 -0.000744239 -0.000436509 10 6 -0.001035678 -0.000365742 -0.000062447 11 1 -0.000046673 -0.000056126 -0.000014549 12 6 0.000351825 0.001234537 -0.000517280 13 1 0.000019892 0.000003268 0.000071101 14 6 0.000591919 -0.000967246 -0.000495204 15 1 0.000043637 -0.000009737 0.000118161 16 6 -0.001127774 0.000358677 -0.000023792 17 1 -0.000254262 0.000077659 0.000074413 18 6 0.000334494 0.000294581 0.000438995 19 6 0.000123278 -0.000399319 0.000437145 20 1 0.000402340 -0.000158007 0.000307645 21 1 -0.000162501 0.000022177 0.000164192 22 1 0.000414192 0.000375700 0.000527895 23 1 0.000309069 -0.000207651 -0.000085865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461331 RMS 0.000669512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888259 RMS 0.000468337 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 20 21 22 23 24 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12765 0.00094 0.00318 0.00394 0.00485 Eigenvalues --- 0.01081 0.01247 0.01408 0.01718 0.02253 Eigenvalues --- 0.02362 0.02390 0.02732 0.02957 0.03092 Eigenvalues --- 0.03126 0.03289 0.03305 0.03892 0.03987 Eigenvalues --- 0.04684 0.04692 0.05826 0.05965 0.06366 Eigenvalues --- 0.06621 0.06643 0.07164 0.07299 0.07607 Eigenvalues --- 0.08012 0.08934 0.09653 0.10303 0.10434 Eigenvalues --- 0.10604 0.10748 0.12952 0.15209 0.21285 Eigenvalues --- 0.23109 0.24185 0.24479 0.25111 0.25171 Eigenvalues --- 0.25597 0.26400 0.26509 0.26809 0.26852 Eigenvalues --- 0.27013 0.27613 0.31832 0.32047 0.33491 Eigenvalues --- 0.34304 0.35681 0.37991 0.43187 0.43600 Eigenvalues --- 0.48604 0.55579 0.60707 Eigenvectors required to have negative eigenvalues: R11 R8 R5 D10 R16 1 -0.58046 -0.57358 0.16303 0.15585 -0.15449 R18 R13 D8 D29 D17 1 0.15107 0.15029 -0.14808 -0.11882 0.11220 RFO step: Lambda0=3.021969716D-06 Lambda=-3.22666531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01917617 RMS(Int)= 0.00020981 Iteration 2 RMS(Cart)= 0.00025437 RMS(Int)= 0.00003968 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07396 0.00018 0.00000 -0.00016 -0.00016 2.07380 R2 2.06119 0.00389 0.00000 0.01612 0.01612 2.07731 R3 2.74271 0.00013 0.00000 0.00156 0.00156 2.74427 R4 2.74545 -0.00014 0.00000 -0.00138 -0.00138 2.74407 R5 2.64789 0.00043 0.00000 -0.00065 -0.00064 2.64725 R6 2.02833 0.00028 0.00000 0.00036 0.00036 2.02869 R7 2.67298 -0.00048 0.00000 -0.00394 -0.00394 2.66905 R8 4.02723 0.00025 0.00000 0.02344 0.02349 4.05072 R9 2.02690 0.00021 0.00000 0.00156 0.00156 2.02847 R10 2.67126 -0.00038 0.00000 -0.00256 -0.00256 2.66870 R11 4.06606 0.00041 0.00000 -0.00958 -0.00962 4.05644 R12 2.05950 0.00006 0.00000 -0.00037 -0.00037 2.05912 R13 2.62776 0.00059 0.00000 0.00038 0.00039 2.62815 R14 2.84939 0.00065 0.00000 -0.00067 -0.00064 2.84875 R15 2.05083 -0.00003 0.00000 0.00017 0.00017 2.05100 R16 2.65809 -0.00111 0.00000 -0.00075 -0.00077 2.65732 R17 2.05163 -0.00005 0.00000 -0.00059 -0.00059 2.05104 R18 2.62590 0.00055 0.00000 0.00210 0.00208 2.62797 R19 2.05895 0.00010 0.00000 0.00003 0.00003 2.05899 R20 2.84723 0.00053 0.00000 0.00132 0.00130 2.84853 R21 2.91297 0.00003 0.00000 -0.00107 -0.00106 2.91191 R22 2.09567 -0.00026 0.00000 -0.00086 -0.00086 2.09481 R23 2.09753 0.00002 0.00000 0.00024 0.00024 2.09777 R24 2.09750 -0.00018 0.00000 -0.00280 -0.00280 2.09469 R25 2.09624 0.00003 0.00000 0.00164 0.00164 2.09788 A1 2.01389 0.00046 0.00000 0.00736 0.00736 2.02125 A2 1.90183 -0.00019 0.00000 -0.00345 -0.00347 1.89836 A3 1.90108 -0.00022 0.00000 -0.00320 -0.00321 1.89787 A4 1.88965 0.00023 0.00000 -0.00041 -0.00040 1.88925 A5 1.88737 0.00039 0.00000 0.00160 0.00161 1.88898 A6 1.86445 -0.00077 0.00000 -0.00257 -0.00258 1.86187 A7 2.29642 0.00026 0.00000 0.00473 0.00467 2.30109 A8 1.90657 -0.00031 0.00000 -0.00067 -0.00069 1.90588 A9 1.88502 -0.00009 0.00000 -0.00356 -0.00361 1.88141 A10 1.93827 -0.00003 0.00000 0.00213 0.00215 1.94042 A11 1.54741 -0.00027 0.00000 -0.01438 -0.01433 1.53308 A12 1.78196 0.00064 0.00000 0.00986 0.00988 1.79185 A13 2.30774 0.00013 0.00000 -0.00545 -0.00541 2.30232 A14 1.90571 -0.00025 0.00000 0.00021 0.00020 1.90591 A15 1.87738 -0.00008 0.00000 0.00301 0.00290 1.88028 A16 1.93714 0.00004 0.00000 0.00347 0.00346 1.94060 A17 1.53256 -0.00027 0.00000 -0.00109 -0.00104 1.53151 A18 1.79051 0.00064 0.00000 0.00165 0.00169 1.79220 A19 1.87286 0.00068 0.00000 0.00190 0.00190 1.87476 A20 1.87353 0.00067 0.00000 0.00140 0.00140 1.87493 A21 1.71245 -0.00012 0.00000 -0.00080 -0.00078 1.71167 A22 1.67544 -0.00084 0.00000 -0.00680 -0.00675 1.66869 A23 1.69741 0.00131 0.00000 0.00001 -0.00005 1.69737 A24 2.10531 0.00007 0.00000 0.00065 0.00063 2.10594 A25 2.00258 0.00002 0.00000 0.00085 0.00088 2.00347 A26 2.09628 -0.00021 0.00000 0.00178 0.00173 2.09802 A27 2.11593 -0.00008 0.00000 -0.00154 -0.00153 2.11440 A28 2.05614 0.00015 0.00000 0.00243 0.00241 2.05855 A29 2.09776 -0.00006 0.00000 -0.00070 -0.00069 2.09707 A30 2.09571 -0.00002 0.00000 0.00121 0.00124 2.09695 A31 2.06101 0.00007 0.00000 -0.00229 -0.00235 2.05866 A32 2.11354 -0.00004 0.00000 0.00089 0.00091 2.11445 A33 1.67407 -0.00084 0.00000 -0.00712 -0.00705 1.66702 A34 1.71885 -0.00007 0.00000 -0.00703 -0.00699 1.71186 A35 1.67322 0.00129 0.00000 0.02511 0.02506 1.69828 A36 2.10199 0.00006 0.00000 0.00439 0.00432 2.10632 A37 2.10547 -0.00019 0.00000 -0.00791 -0.00794 2.09754 A38 2.00446 0.00000 0.00000 -0.00067 -0.00063 2.00383 A39 1.96975 -0.00016 0.00000 -0.00078 -0.00092 1.96883 A40 1.91720 0.00018 0.00000 0.00014 0.00018 1.91738 A41 1.88170 0.00005 0.00000 0.00217 0.00222 1.88392 A42 1.92730 -0.00002 0.00000 0.00298 0.00301 1.93030 A43 1.91315 0.00015 0.00000 -0.00066 -0.00061 1.91254 A44 1.85037 -0.00020 0.00000 -0.00410 -0.00412 1.84625 A45 1.96742 -0.00005 0.00000 0.00186 0.00164 1.96906 A46 1.91428 0.00010 0.00000 0.00370 0.00375 1.91803 A47 1.89035 -0.00007 0.00000 -0.00656 -0.00651 1.88385 A48 1.92561 0.00002 0.00000 0.00459 0.00460 1.93021 A49 1.91705 0.00010 0.00000 -0.00449 -0.00441 1.91265 A50 1.84478 -0.00010 0.00000 0.00059 0.00058 1.84536 D1 -1.99695 0.00049 0.00000 0.00115 0.00114 -1.99581 D2 2.08330 -0.00011 0.00000 -0.00547 -0.00548 2.07782 D3 0.05432 -0.00028 0.00000 -0.00581 -0.00582 0.04850 D4 2.00243 -0.00048 0.00000 -0.00658 -0.00657 1.99585 D5 -2.07984 0.00020 0.00000 0.00154 0.00155 -2.07829 D6 -0.04934 0.00027 0.00000 0.00054 0.00056 -0.04878 D7 -0.00878 -0.00006 0.00000 0.00544 0.00545 -0.00333 D8 2.53755 -0.00024 0.00000 0.00347 0.00351 2.54107 D9 -1.81488 0.00034 0.00000 0.00696 0.00700 -1.80789 D10 -2.53790 0.00015 0.00000 -0.00696 -0.00697 -2.54487 D11 0.00844 -0.00003 0.00000 -0.00892 -0.00891 -0.00047 D12 1.93919 0.00055 0.00000 -0.00544 -0.00543 1.93376 D13 1.82029 -0.00040 0.00000 -0.01633 -0.01634 1.80395 D14 -1.91656 -0.00058 0.00000 -0.01830 -0.01828 -1.93484 D15 0.01419 0.00000 0.00000 -0.01481 -0.01480 -0.00061 D16 -0.03942 0.00019 0.00000 0.00905 0.00905 -0.03037 D17 -2.70207 0.00021 0.00000 -0.00187 -0.00184 -2.70391 D18 1.95340 0.00027 0.00000 0.00949 0.00945 1.96285 D19 3.12314 -0.00010 0.00000 0.01230 0.01223 3.13537 D20 -1.02783 -0.00025 0.00000 0.01121 0.01115 -1.01668 D21 1.09196 -0.00039 0.00000 0.01159 0.01150 1.10346 D22 -0.82727 0.00004 0.00000 0.01032 0.01037 -0.81690 D23 1.30494 -0.00011 0.00000 0.00923 0.00928 1.31423 D24 -2.85845 -0.00025 0.00000 0.00961 0.00963 -2.84882 D25 1.11449 -0.00001 0.00000 0.00990 0.00988 1.12437 D26 -3.03649 -0.00016 0.00000 0.00881 0.00880 -3.02768 D27 -0.91669 -0.00030 0.00000 0.00919 0.00915 -0.90755 D28 0.02599 -0.00014 0.00000 0.00514 0.00513 0.03112 D29 2.70670 -0.00022 0.00000 0.00058 0.00059 2.70729 D30 -1.96195 -0.00025 0.00000 0.00087 0.00095 -1.96100 D31 1.00055 0.00031 0.00000 0.01733 0.01734 1.01789 D32 3.13038 0.00015 0.00000 0.01864 0.01868 -3.13412 D33 -1.12372 0.00042 0.00000 0.02207 0.02213 -1.10158 D34 -1.33630 0.00029 0.00000 0.02289 0.02287 -1.31343 D35 0.79353 0.00014 0.00000 0.02420 0.02422 0.81775 D36 2.82262 0.00041 0.00000 0.02763 0.02767 2.85028 D37 3.00916 0.00029 0.00000 0.01950 0.01948 3.02864 D38 -1.14420 0.00013 0.00000 0.02081 0.02083 -1.12337 D39 0.88489 0.00040 0.00000 0.02424 0.02428 0.90917 D40 -1.80614 0.00053 0.00000 -0.00162 -0.00166 -1.80780 D41 1.16083 0.00062 0.00000 -0.00043 -0.00046 1.16038 D42 -0.00621 -0.00013 0.00000 -0.00670 -0.00670 -0.01291 D43 2.96077 -0.00004 0.00000 -0.00552 -0.00550 2.95527 D44 2.69705 -0.00045 0.00000 0.00215 0.00216 2.69921 D45 -0.61916 -0.00035 0.00000 0.00333 0.00336 -0.61580 D46 -1.16224 0.00048 0.00000 -0.01346 -0.01343 -1.17566 D47 0.99671 0.00048 0.00000 -0.01003 -0.01004 0.98667 D48 3.00551 0.00036 0.00000 -0.01362 -0.01361 2.99190 D49 -2.95009 -0.00004 0.00000 -0.01276 -0.01273 -2.96282 D50 -0.79114 -0.00004 0.00000 -0.00934 -0.00934 -0.80049 D51 1.21766 -0.00016 0.00000 -0.01293 -0.01291 1.20474 D52 0.60536 0.00024 0.00000 -0.02105 -0.02101 0.58434 D53 2.76430 0.00024 0.00000 -0.01763 -0.01763 2.74668 D54 -1.51008 0.00012 0.00000 -0.02121 -0.02120 -1.53128 D55 -2.96904 -0.00009 0.00000 0.00024 0.00022 -2.96882 D56 0.00237 -0.00001 0.00000 -0.00091 -0.00094 0.00143 D57 -0.00017 0.00000 0.00000 0.00132 0.00131 0.00114 D58 2.97124 0.00008 0.00000 0.00016 0.00015 2.97140 D59 -1.15104 -0.00056 0.00000 -0.01004 -0.01001 -1.16105 D60 -2.95689 0.00004 0.00000 0.00168 0.00167 -2.95522 D61 0.60160 0.00039 0.00000 0.01352 0.01347 0.61507 D62 1.81855 -0.00048 0.00000 -0.01118 -0.01116 1.80739 D63 0.01270 0.00012 0.00000 0.00054 0.00053 0.01323 D64 -2.71200 0.00048 0.00000 0.01238 0.01233 -2.69967 D65 1.19549 -0.00056 0.00000 -0.02508 -0.02519 1.17030 D66 -0.95745 -0.00063 0.00000 -0.03505 -0.03511 -0.99257 D67 -2.96283 -0.00052 0.00000 -0.03412 -0.03421 -2.99704 D68 -0.55762 -0.00033 0.00000 -0.03058 -0.03057 -0.58819 D69 -2.71057 -0.00039 0.00000 -0.04054 -0.04049 -2.75105 D70 1.56724 -0.00028 0.00000 -0.03962 -0.03958 1.52766 D71 2.97890 0.00000 0.00000 -0.02064 -0.02068 2.95821 D72 0.82595 -0.00007 0.00000 -0.03061 -0.03060 0.79535 D73 -1.17943 0.00004 0.00000 -0.02968 -0.02970 -1.20912 D74 -0.02901 0.00003 0.00000 0.03184 0.03183 0.00282 D75 2.11762 0.00014 0.00000 0.04136 0.04133 2.15895 D76 -2.13870 0.00009 0.00000 0.04211 0.04211 -2.09659 D77 -2.18238 -0.00007 0.00000 0.02999 0.03001 -2.15237 D78 -0.03574 0.00004 0.00000 0.03951 0.03951 0.00376 D79 1.99113 -0.00002 0.00000 0.04026 0.04028 2.03141 D80 2.06848 0.00009 0.00000 0.03363 0.03362 2.10210 D81 -2.06807 0.00020 0.00000 0.04315 0.04312 -2.02495 D82 -0.04120 0.00014 0.00000 0.04390 0.04390 0.00269 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.103891 0.001800 NO RMS Displacement 0.019152 0.001200 NO Predicted change in Energy=-1.654542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440230 1.095761 -0.377671 2 6 0 0.433250 0.397492 -1.532681 3 6 0 0.430886 1.798355 -1.533724 4 1 0 -1.424732 1.097240 0.719628 5 1 0 0.772873 -0.318622 -2.256778 6 1 0 0.770090 2.515441 -2.256882 7 1 0 -2.436502 1.093735 -0.842238 8 8 0 -0.714228 -0.068403 -0.853633 9 8 0 -0.718317 2.261366 -0.856003 10 6 0 2.029792 -0.254031 -0.259352 11 1 0 1.883532 -1.328322 -0.368101 12 6 0 3.037892 0.399052 -0.960364 13 1 0 3.706583 -0.145267 -1.619556 14 6 0 3.036001 1.805241 -0.960440 15 1 0 3.702531 2.351185 -1.620513 16 6 0 2.027278 2.455782 -0.258143 17 1 0 1.877737 3.529574 -0.366631 18 6 0 1.498793 0.329341 1.025272 19 6 0 1.499478 1.870255 1.026683 20 1 0 0.480052 -0.060382 1.223039 21 1 0 2.131616 -0.043725 1.857534 22 1 0 0.481857 2.260401 1.228991 23 1 0 2.134881 2.241368 1.857932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309016 0.000000 3 C 2.308933 1.400865 0.000000 4 H 1.097410 3.002439 3.002079 0.000000 5 H 3.229450 1.073536 2.263040 3.961455 0.000000 6 H 3.229929 2.263545 1.073419 3.960827 2.834064 7 H 1.099265 3.032646 3.032582 1.860945 3.780974 8 O 1.452205 1.412398 2.293163 2.082953 2.059828 9 O 1.452100 2.293039 1.412216 2.082504 3.292743 10 C 3.725184 2.143547 2.897035 3.836414 2.360875 11 H 4.113838 2.537321 3.639363 4.243950 2.412501 12 C 4.569301 2.666778 3.013846 4.819217 2.706669 13 H 5.438025 3.319163 3.809885 5.774600 3.007118 14 C 4.569423 3.013890 2.667457 4.818925 3.363486 15 H 5.437715 3.809571 3.319159 5.773861 4.014424 16 C 3.726601 2.898609 2.146576 3.836411 3.642169 17 H 4.114909 3.640901 2.540198 4.242937 4.427414 18 C 3.345670 2.771849 3.137975 3.038106 3.423254 19 C 3.348721 3.139461 2.775381 3.040203 4.012512 20 H 2.754346 2.793892 3.325216 2.285107 3.501651 21 H 4.364935 3.817417 4.217389 3.904387 4.341580 22 H 2.762639 3.331610 2.801550 2.290737 4.345876 23 H 4.369411 4.218019 3.821412 3.908402 5.033831 6 7 8 9 10 6 H 0.000000 7 H 3.782155 0.000000 8 O 3.293715 2.077721 0.000000 9 O 2.059702 2.077429 2.329775 0.000000 10 C 3.639636 4.701491 2.813765 3.772972 0.000000 11 H 4.425128 4.975325 2.927711 4.460216 1.089642 12 C 3.361991 5.519558 3.782632 4.193830 1.390755 13 H 4.013544 6.314811 4.487328 5.094570 2.161854 14 C 2.705456 5.519828 4.193587 3.783367 2.396786 15 H 3.005188 6.314636 5.094141 4.487365 3.382006 16 C 2.361999 4.703368 3.773854 2.816652 2.709814 17 H 2.414208 4.977166 4.461042 2.930416 3.788179 18 C 4.010308 4.422493 2.930179 3.491059 1.507494 19 C 3.424918 4.425809 3.492059 2.935317 2.539234 20 H 4.339221 3.755482 2.395608 3.339015 2.153295 21 H 5.033041 5.426812 3.930631 4.560575 2.129742 22 H 3.507055 3.764030 3.345337 2.405747 3.306605 23 H 4.343899 5.431899 4.561255 3.937839 3.274286 11 12 13 14 15 11 H 0.000000 12 C 2.160357 0.000000 13 H 2.507842 1.085341 0.000000 14 C 3.390910 1.406191 2.165317 0.000000 15 H 4.291394 2.165263 2.496455 1.085363 0.000000 16 C 3.788429 2.396788 3.382155 1.390664 2.161820 17 H 4.857900 3.390966 4.291732 2.160442 2.508126 18 C 2.199399 2.513252 3.477744 2.912790 3.993055 19 C 3.510529 2.911960 3.992020 2.512725 3.477411 20 H 2.471671 3.394242 4.300937 3.844608 4.928064 21 H 2.581702 2.992982 3.818506 3.489638 4.505572 22 H 4.170651 3.845934 4.929535 3.394766 4.301239 23 H 4.214390 3.486022 4.501022 2.990894 3.816958 16 17 18 19 20 16 C 0.000000 17 H 1.089570 0.000000 18 C 2.539331 3.510340 0.000000 19 C 1.507379 2.199487 1.540915 0.000000 20 H 3.304375 4.167537 1.108526 2.192064 0.000000 21 H 3.276356 4.216614 1.110091 2.180191 1.769329 22 H 2.153617 2.470889 2.191952 1.108465 2.320791 23 H 2.129630 2.583462 2.180316 1.110152 2.905099 21 22 23 21 H 0.000000 22 H 2.902717 0.000000 23 H 2.285095 1.768733 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 -2.366043 0.001043 0.356604 2 6 0 -0.629394 -0.700608 -0.993690 3 6 0 -0.629352 0.700257 -0.994756 4 1 0 -2.232220 0.002503 1.445823 5 1 0 -0.371175 -1.417338 -1.750063 6 1 0 -0.368883 1.416725 -1.750441 7 1 0 -3.406631 0.000806 0.002260 8 8 0 -1.697725 -1.164431 -0.194686 9 8 0 -1.697880 1.165342 -0.197074 10 6 0 1.094065 -1.354991 0.100050 11 1 0 0.935002 -2.429018 0.007937 12 6 0 2.021796 -0.703730 -0.705788 13 1 0 2.614473 -1.249258 -1.433180 14 6 0 2.022423 0.702460 -0.705945 15 1 0 2.614807 1.247197 -1.434201 16 6 0 1.096542 1.354822 0.100973 17 1 0 0.938088 2.428880 0.009038 18 6 0 0.705838 -0.770654 1.434354 19 6 0 0.709426 0.770257 1.435370 20 1 0 -0.286309 -1.158540 1.740981 21 1 0 1.424108 -1.144850 2.193543 22 1 0 -0.279721 1.162236 1.746232 23 1 0 1.431483 1.140233 2.193122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000098 1.0965606 1.0221144 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 383.2894227058 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.010793 -0.004910 -0.001628 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.542847520040E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.000369752 -0.000005667 0.000057535 2 6 -0.000007071 0.000126204 -0.000157831 3 6 -0.000075613 -0.000139632 -0.000017601 4 1 0.000091788 -0.000033284 0.000033556 5 1 0.000040641 0.000029618 0.000031545 6 1 0.000045663 -0.000041679 0.000022112 7 1 0.000469430 -0.000015505 0.000127889 8 8 -0.000133895 -0.000080927 -0.000008347 9 8 -0.000010885 0.000181321 -0.000003763 10 6 0.000183752 0.000012889 0.000024993 11 1 -0.000035464 0.000019351 -0.000014852 12 6 -0.000052228 -0.000222749 0.000061635 13 1 -0.000003710 -0.000000480 -0.000009227 14 6 -0.000057206 0.000249427 0.000094358 15 1 0.000007025 0.000003693 0.000001760 16 6 0.000240026 -0.000045918 -0.000013519 17 1 -0.000056973 -0.000035779 -0.000032995 18 6 0.000014507 0.000002690 -0.000108968 19 6 -0.000135658 0.000036517 -0.000075751 20 1 -0.000069262 0.000022184 0.000054176 21 1 -0.000004269 0.000012717 -0.000000119 22 1 -0.000113123 -0.000044156 -0.000045958 23 1 0.000032277 -0.000030837 -0.000020629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469430 RMS 0.000108838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479467 RMS 0.000071069 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 20 21 22 23 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12730 0.00049 0.00286 0.00374 0.00541 Eigenvalues --- 0.01082 0.01253 0.01406 0.01717 0.02248 Eigenvalues --- 0.02358 0.02383 0.02715 0.02957 0.03094 Eigenvalues --- 0.03126 0.03291 0.03307 0.03893 0.04055 Eigenvalues --- 0.04687 0.04694 0.05856 0.05965 0.06361 Eigenvalues --- 0.06621 0.06651 0.07164 0.07263 0.07610 Eigenvalues --- 0.08117 0.08934 0.09680 0.10313 0.10434 Eigenvalues --- 0.10601 0.10749 0.12951 0.15213 0.21808 Eigenvalues --- 0.23225 0.24197 0.24479 0.25111 0.25176 Eigenvalues --- 0.25587 0.26403 0.26516 0.26814 0.26856 Eigenvalues --- 0.27012 0.27613 0.31866 0.32046 0.33542 Eigenvalues --- 0.34306 0.35712 0.38045 0.43187 0.43611 Eigenvalues --- 0.48606 0.55564 0.60713 Eigenvectors required to have negative eigenvalues: R11 R8 R5 D10 R16 1 0.58018 0.57392 -0.16313 -0.15656 0.15500 R13 R18 D8 D29 D17 1 -0.15072 -0.15035 0.14747 0.12048 -0.11133 RFO step: Lambda0=1.561449502D-07 Lambda=-8.49780708D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370570 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07380 0.00003 0.00000 0.00038 0.00038 2.07419 R2 2.07731 -0.00048 0.00000 -0.00183 -0.00183 2.07548 R3 2.74427 0.00001 0.00000 0.00019 0.00019 2.74445 R4 2.74407 0.00009 0.00000 0.00027 0.00027 2.74434 R5 2.64725 -0.00013 0.00000 0.00006 0.00006 2.64731 R6 2.02869 -0.00003 0.00000 -0.00033 -0.00033 2.02836 R7 2.66905 0.00006 0.00000 -0.00032 -0.00032 2.66873 R8 4.05072 0.00000 0.00000 0.00511 0.00511 4.05582 R9 2.02847 -0.00003 0.00000 0.00016 0.00016 2.02863 R10 2.66870 0.00003 0.00000 0.00048 0.00048 2.66918 R11 4.05644 -0.00010 0.00000 -0.00765 -0.00765 4.04879 R12 2.05912 -0.00001 0.00000 -0.00017 -0.00017 2.05896 R13 2.62815 -0.00007 0.00000 -0.00029 -0.00029 2.62786 R14 2.84875 -0.00003 0.00000 -0.00027 -0.00027 2.84848 R15 2.05100 0.00000 0.00000 0.00006 0.00006 2.05105 R16 2.65732 0.00021 0.00000 0.00010 0.00010 2.65742 R17 2.05104 0.00001 0.00000 -0.00006 -0.00006 2.05098 R18 2.62797 -0.00011 0.00000 0.00023 0.00023 2.62820 R19 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 R20 2.84853 -0.00005 0.00000 0.00025 0.00025 2.84878 R21 2.91191 -0.00005 0.00000 0.00013 0.00013 2.91204 R22 2.09481 0.00007 0.00000 0.00018 0.00018 2.09499 R23 2.09777 -0.00001 0.00000 0.00005 0.00005 2.09782 R24 2.09469 0.00008 0.00000 0.00020 0.00020 2.09489 R25 2.09788 -0.00001 0.00000 -0.00005 -0.00005 2.09783 A1 2.02125 0.00009 0.00000 0.00224 0.00224 2.02349 A2 1.89836 -0.00004 0.00000 -0.00045 -0.00045 1.89791 A3 1.89787 0.00002 0.00000 -0.00029 -0.00029 1.89758 A4 1.88925 -0.00008 0.00000 -0.00091 -0.00091 1.88834 A5 1.88898 -0.00006 0.00000 -0.00066 -0.00066 1.88832 A6 1.86187 0.00007 0.00000 -0.00009 -0.00009 1.86178 A7 2.30109 -0.00004 0.00000 0.00099 0.00099 2.30208 A8 1.90588 0.00004 0.00000 0.00018 0.00018 1.90605 A9 1.88141 0.00000 0.00000 -0.00100 -0.00100 1.88042 A10 1.94042 0.00003 0.00000 0.00056 0.00056 1.94098 A11 1.53308 0.00006 0.00000 -0.00168 -0.00168 1.53140 A12 1.79185 -0.00014 0.00000 -0.00026 -0.00026 1.79159 A13 2.30232 -0.00006 0.00000 -0.00149 -0.00149 2.30083 A14 1.90591 0.00008 0.00000 -0.00013 -0.00014 1.90577 A15 1.88028 0.00004 0.00000 0.00110 0.00110 1.88138 A16 1.94060 0.00002 0.00000 -0.00016 -0.00016 1.94044 A17 1.53151 0.00002 0.00000 0.00302 0.00302 1.53454 A18 1.79220 -0.00018 0.00000 -0.00137 -0.00137 1.79083 A19 1.87476 -0.00008 0.00000 -0.00009 -0.00010 1.87466 A20 1.87493 -0.00011 0.00000 -0.00028 -0.00029 1.87464 A21 1.71167 0.00002 0.00000 -0.00041 -0.00041 1.71125 A22 1.66869 0.00011 0.00000 -0.00010 -0.00010 1.66858 A23 1.69737 -0.00018 0.00000 -0.00155 -0.00155 1.69581 A24 2.10594 0.00000 0.00000 0.00021 0.00021 2.10615 A25 2.00347 0.00000 0.00000 0.00054 0.00054 2.00400 A26 2.09802 0.00002 0.00000 0.00009 0.00009 2.09810 A27 2.11440 0.00001 0.00000 0.00004 0.00004 2.11445 A28 2.05855 -0.00002 0.00000 0.00014 0.00014 2.05869 A29 2.09707 0.00001 0.00000 -0.00015 -0.00015 2.09692 A30 2.09695 0.00001 0.00000 0.00014 0.00014 2.09709 A31 2.05866 -0.00003 0.00000 -0.00031 -0.00031 2.05835 A32 2.11445 0.00001 0.00000 0.00010 0.00010 2.11455 A33 1.66702 0.00014 0.00000 0.00232 0.00232 1.66934 A34 1.71186 -0.00001 0.00000 -0.00091 -0.00091 1.71095 A35 1.69828 -0.00019 0.00000 -0.00023 -0.00023 1.69805 A36 2.10632 -0.00001 0.00000 -0.00015 -0.00015 2.10616 A37 2.09754 0.00003 0.00000 -0.00011 -0.00012 2.09742 A38 2.00383 0.00000 0.00000 -0.00026 -0.00026 2.00357 A39 1.96883 0.00001 0.00000 -0.00004 -0.00004 1.96879 A40 1.91738 0.00003 0.00000 0.00072 0.00072 1.91810 A41 1.88392 0.00001 0.00000 -0.00001 -0.00001 1.88391 A42 1.93030 -0.00003 0.00000 -0.00019 -0.00019 1.93011 A43 1.91254 -0.00001 0.00000 -0.00020 -0.00020 1.91234 A44 1.84625 0.00000 0.00000 -0.00029 -0.00029 1.84596 A45 1.96906 0.00003 0.00000 -0.00013 -0.00013 1.96893 A46 1.91803 0.00001 0.00000 0.00016 0.00016 1.91819 A47 1.88385 -0.00002 0.00000 -0.00015 -0.00015 1.88370 A48 1.93021 -0.00003 0.00000 -0.00010 -0.00010 1.93011 A49 1.91265 -0.00004 0.00000 -0.00033 -0.00033 1.91232 A50 1.84536 0.00004 0.00000 0.00059 0.00059 1.84595 D1 -1.99581 0.00004 0.00000 0.00749 0.00749 -1.98832 D2 2.07782 0.00001 0.00000 0.00561 0.00561 2.08343 D3 0.04850 0.00008 0.00000 0.00687 0.00687 0.05536 D4 1.99585 -0.00007 0.00000 -0.00788 -0.00788 1.98798 D5 -2.07829 0.00002 0.00000 -0.00572 -0.00572 -2.08401 D6 -0.04878 -0.00007 0.00000 -0.00715 -0.00715 -0.05593 D7 -0.00333 0.00000 0.00000 0.00667 0.00667 0.00334 D8 2.54107 0.00010 0.00000 0.00312 0.00312 2.54419 D9 -1.80789 -0.00005 0.00000 0.00200 0.00201 -1.80588 D10 -2.54487 -0.00008 0.00000 0.00307 0.00306 -2.54180 D11 -0.00047 0.00002 0.00000 -0.00048 -0.00048 -0.00095 D12 1.93376 -0.00013 0.00000 -0.00160 -0.00160 1.93216 D13 1.80395 0.00006 0.00000 0.00378 0.00377 1.80772 D14 -1.93484 0.00016 0.00000 0.00022 0.00022 -1.93461 D15 -0.00061 0.00001 0.00000 -0.00089 -0.00089 -0.00150 D16 -0.03037 -0.00006 0.00000 -0.00405 -0.00405 -0.03442 D17 -2.70391 -0.00009 0.00000 -0.00705 -0.00705 -2.71096 D18 1.96285 -0.00011 0.00000 -0.00523 -0.00523 1.95762 D19 3.13537 0.00000 0.00000 0.00108 0.00108 3.13645 D20 -1.01668 0.00003 0.00000 0.00119 0.00119 -1.01549 D21 1.10346 0.00004 0.00000 0.00096 0.00096 1.10441 D22 -0.81690 -0.00002 0.00000 0.00121 0.00121 -0.81569 D23 1.31423 0.00001 0.00000 0.00132 0.00132 1.31555 D24 -2.84882 0.00002 0.00000 0.00109 0.00109 -2.84773 D25 1.12437 0.00002 0.00000 0.00140 0.00140 1.12577 D26 -3.02768 0.00005 0.00000 0.00151 0.00151 -3.02618 D27 -0.90755 0.00006 0.00000 0.00127 0.00128 -0.90627 D28 0.03112 0.00003 0.00000 0.00481 0.00481 0.03593 D29 2.70729 0.00007 0.00000 0.00155 0.00155 2.70884 D30 -1.96100 0.00004 0.00000 0.00429 0.00429 -1.95671 D31 1.01789 -0.00004 0.00000 0.00037 0.00037 1.01826 D32 -3.13412 -0.00002 0.00000 0.00056 0.00056 -3.13356 D33 -1.10158 -0.00006 0.00000 0.00004 0.00005 -1.10154 D34 -1.31343 0.00001 0.00000 0.00048 0.00048 -1.31295 D35 0.81775 0.00003 0.00000 0.00067 0.00066 0.81841 D36 2.85028 -0.00001 0.00000 0.00015 0.00015 2.85043 D37 3.02864 -0.00002 0.00000 0.00003 0.00002 3.02866 D38 -1.12337 0.00000 0.00000 0.00021 0.00021 -1.12316 D39 0.90917 -0.00004 0.00000 -0.00030 -0.00030 0.90886 D40 -1.80780 -0.00008 0.00000 -0.00137 -0.00137 -1.80917 D41 1.16038 -0.00010 0.00000 -0.00110 -0.00110 1.15928 D42 -0.01291 0.00001 0.00000 -0.00187 -0.00187 -0.01478 D43 2.95527 0.00000 0.00000 -0.00161 -0.00161 2.95366 D44 2.69921 0.00006 0.00000 0.00051 0.00051 2.69971 D45 -0.61580 0.00004 0.00000 0.00077 0.00077 -0.61503 D46 -1.17566 -0.00004 0.00000 0.00205 0.00205 -1.17361 D47 0.98667 -0.00005 0.00000 0.00231 0.00232 0.98898 D48 2.99190 -0.00003 0.00000 0.00234 0.00234 2.99424 D49 -2.96282 0.00004 0.00000 0.00317 0.00317 -2.95965 D50 -0.80049 0.00002 0.00000 0.00343 0.00343 -0.79705 D51 1.20474 0.00004 0.00000 0.00346 0.00346 1.20820 D52 0.58434 -0.00001 0.00000 0.00099 0.00099 0.58534 D53 2.74668 -0.00002 0.00000 0.00125 0.00125 2.74793 D54 -1.53128 0.00000 0.00000 0.00128 0.00128 -1.53000 D55 -2.96882 0.00001 0.00000 -0.00157 -0.00157 -2.97039 D56 0.00143 -0.00001 0.00000 -0.00203 -0.00203 -0.00060 D57 0.00114 0.00000 0.00000 -0.00129 -0.00128 -0.00014 D58 2.97140 -0.00003 0.00000 -0.00174 -0.00174 2.96965 D59 -1.16105 0.00010 0.00000 0.00034 0.00034 -1.16071 D60 -2.95522 0.00003 0.00000 -0.00001 -0.00001 -2.95523 D61 0.61507 -0.00004 0.00000 0.00148 0.00148 0.61655 D62 1.80739 0.00008 0.00000 -0.00012 -0.00012 1.80728 D63 0.01323 0.00000 0.00000 -0.00047 -0.00047 0.01276 D64 -2.69967 -0.00006 0.00000 0.00102 0.00102 -2.69865 D65 1.17030 0.00009 0.00000 0.00290 0.00290 1.17320 D66 -0.99257 0.00009 0.00000 0.00300 0.00300 -0.98956 D67 -2.99704 0.00005 0.00000 0.00231 0.00231 -2.99473 D68 -0.58819 0.00004 0.00000 0.00032 0.00032 -0.58787 D69 -2.75105 0.00004 0.00000 0.00043 0.00043 -2.75062 D70 1.52766 0.00000 0.00000 -0.00027 -0.00027 1.52739 D71 2.95821 -0.00002 0.00000 0.00170 0.00170 2.95992 D72 0.79535 -0.00001 0.00000 0.00181 0.00181 0.79716 D73 -1.20912 -0.00006 0.00000 0.00111 0.00111 -1.20801 D74 0.00282 -0.00003 0.00000 -0.00138 -0.00138 0.00144 D75 2.15895 -0.00001 0.00000 -0.00134 -0.00134 2.15761 D76 -2.09659 0.00001 0.00000 -0.00088 -0.00088 -2.09747 D77 -2.15237 -0.00005 0.00000 -0.00214 -0.00214 -2.15451 D78 0.00376 -0.00003 0.00000 -0.00211 -0.00211 0.00166 D79 2.03141 -0.00001 0.00000 -0.00165 -0.00165 2.02976 D80 2.10210 -0.00002 0.00000 -0.00156 -0.00155 2.10055 D81 -2.02495 0.00000 0.00000 -0.00152 -0.00152 -2.02646 D82 0.00269 0.00002 0.00000 -0.00106 -0.00106 0.00164 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.024250 0.001800 NO RMS Displacement 0.003705 0.001200 NO Predicted change in Energy=-4.170404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436236 1.097918 -0.373606 2 6 0 0.432772 0.398164 -1.534669 3 6 0 0.432297 1.799062 -1.534855 4 1 0 -1.411900 1.098737 0.723738 5 1 0 0.773344 -0.318636 -2.257380 6 1 0 0.770392 2.514995 -2.259797 7 1 0 -2.434311 1.096954 -0.831971 8 8 0 -0.714809 -0.066777 -0.855491 9 8 0 -0.716553 2.263109 -0.856715 10 6 0 2.030649 -0.255076 -0.259342 11 1 0 1.884193 -1.329130 -0.369295 12 6 0 3.038870 0.398736 -0.959192 13 1 0 3.708849 -0.145050 -1.617566 14 6 0 3.036090 1.804977 -0.959295 15 1 0 3.703917 2.351446 -1.617568 16 6 0 2.024557 2.454562 -0.259924 17 1 0 1.874521 3.528302 -0.368802 18 6 0 1.497156 0.328171 1.024138 19 6 0 1.494731 1.869155 1.024278 20 1 0 0.478986 -0.063278 1.221960 21 1 0 2.130056 -0.042730 1.857346 22 1 0 0.475709 2.257345 1.223851 23 1 0 2.127830 2.241881 1.856527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308877 0.000000 3 C 2.309008 1.400898 0.000000 4 H 1.097613 2.999002 2.998793 0.000000 5 H 3.230708 1.073361 2.263405 3.958699 0.000000 6 H 3.230330 2.262912 1.073503 3.958493 2.833634 7 H 1.098296 3.033522 3.033883 1.861601 3.784803 8 O 1.452303 1.412231 2.293196 2.082863 2.059934 9 O 1.452243 2.293161 1.412469 2.082571 3.293488 10 C 3.723296 2.146250 2.898473 3.827583 2.361569 11 H 4.112886 2.539343 3.640346 4.237155 2.412457 12 C 4.567093 2.668880 3.014386 4.809533 2.707863 13 H 5.437307 3.321842 3.810801 5.766349 3.009432 14 C 4.565596 3.014538 2.666653 4.807909 3.363744 15 H 5.435067 3.810849 3.318956 5.763903 4.015838 16 C 3.718937 2.896122 2.142527 3.822968 3.639504 17 H 4.107055 3.638083 2.535736 4.230483 4.424732 18 C 3.339309 2.772238 3.137816 3.024338 3.422078 19 C 3.337582 3.136842 2.771794 3.021981 4.009502 20 H 2.749960 2.795365 3.327239 2.274632 3.501094 21 H 4.358516 3.818498 4.216826 3.890176 4.341401 22 H 2.748031 3.326835 2.796850 2.270584 4.340880 23 H 4.357145 4.215771 3.817381 3.888403 5.031413 6 7 8 9 10 6 H 0.000000 7 H 3.784132 0.000000 8 O 3.292939 2.076417 0.000000 9 O 2.059877 2.076348 2.329887 0.000000 10 C 3.641890 4.700186 2.815739 3.774285 0.000000 11 H 4.426268 4.974880 2.929972 4.461574 1.089555 12 C 3.363944 5.519004 3.783856 4.193995 1.390601 13 H 4.015324 6.316498 4.489503 5.095322 2.161767 14 C 2.707178 5.517499 4.193266 3.781896 2.396804 15 H 3.007453 6.314171 5.094478 4.486341 3.382094 16 C 2.361371 4.695939 3.770408 2.811850 2.709645 17 H 2.412831 4.969106 4.457139 2.924455 3.788180 18 C 4.011809 4.415043 2.929467 3.490287 1.507353 19 C 3.424459 4.413539 3.487611 2.929695 2.539143 20 H 4.342239 3.748609 2.396030 3.341000 2.153764 21 H 5.034036 5.418926 3.931072 4.559190 2.129635 22 H 3.505571 3.747149 3.338044 2.397974 3.306049 23 H 4.342966 5.417750 4.556922 3.930986 3.274316 11 12 13 14 15 11 H 0.000000 12 C 2.160273 0.000000 13 H 2.507907 1.085372 0.000000 14 C 3.390810 1.406244 2.165302 0.000000 15 H 4.291412 2.165369 2.496500 1.085331 0.000000 16 C 3.787874 2.396712 3.382013 1.390784 2.161962 17 H 4.857441 3.390937 4.291583 2.160503 2.508206 18 C 2.199567 2.513057 3.477661 2.912607 3.992749 19 C 3.510378 2.912156 3.992328 2.512861 3.477421 20 H 2.471656 3.394686 4.301350 3.845391 4.928893 21 H 2.583254 2.992278 3.818125 3.488322 4.503792 22 H 4.169502 3.845764 4.929336 3.395043 4.301610 23 H 4.214945 3.486467 4.501820 2.990766 3.816463 16 17 18 19 20 16 C 0.000000 17 H 1.089625 0.000000 18 C 2.539390 3.510487 0.000000 19 C 1.507512 2.199472 1.540986 0.000000 20 H 3.305191 4.168631 1.108620 2.192057 0.000000 21 H 3.275734 4.215840 1.110120 2.180125 1.769229 22 H 2.153930 2.471548 2.192020 1.108570 2.320626 23 H 2.129616 2.582854 2.180116 1.110125 2.904328 21 22 23 21 H 0.000000 22 H 2.903193 0.000000 23 H 2.284612 1.769187 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 -2.361886 -0.001857 0.358390 2 6 0 -0.627976 -0.698152 -0.997944 3 6 0 -0.628209 0.702741 -0.994172 4 1 0 -2.220270 -0.004100 1.446827 5 1 0 -0.366825 -1.412893 -1.754944 6 1 0 -0.369493 1.420734 -1.749129 7 1 0 -3.403278 -0.001655 0.009452 8 8 0 -1.696381 -1.165119 -0.201170 9 8 0 -1.697814 1.164761 -0.195703 10 6 0 1.097069 -1.354770 0.097255 11 1 0 0.939490 -2.428529 0.000610 12 6 0 2.024737 -0.698891 -0.704633 13 1 0 2.620321 -1.240759 -1.432432 14 6 0 2.022223 0.707345 -0.700517 15 1 0 2.615880 1.255726 -1.424943 16 6 0 1.091453 1.354859 0.104886 17 1 0 0.930827 2.428882 0.015683 18 6 0 0.704085 -0.775170 1.432073 19 6 0 0.701974 0.765807 1.436770 20 1 0 -0.287145 -1.167286 1.736615 21 1 0 1.422438 -1.148325 2.191739 22 1 0 -0.289771 1.153322 1.745318 23 1 0 1.420561 1.136280 2.197534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002108 1.0978226 1.0231658 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 383.3683093596 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001558 0.000559 -0.000653 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543272610111E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 -0.000037568 0.000029972 0.000022727 2 6 0.000058083 -0.000006416 -0.000001169 3 6 0.000023951 0.000007394 -0.000002211 4 1 -0.000037489 -0.000024639 -0.000027461 5 1 0.000008220 0.000023217 -0.000017241 6 1 0.000022207 -0.000016367 -0.000005329 7 1 0.000010806 -0.000006525 0.000065736 8 8 0.000001920 -0.000089535 -0.000007441 9 8 -0.000018886 0.000079099 -0.000014912 10 6 -0.000042179 0.000009778 -0.000035414 11 1 -0.000013107 0.000003292 0.000021051 12 6 0.000010447 -0.000040089 0.000005140 13 1 0.000000683 -0.000002314 -0.000000029 14 6 0.000007009 0.000029174 0.000006026 15 1 0.000003909 0.000002924 0.000005015 16 6 -0.000013204 -0.000002168 -0.000019669 17 1 -0.000010191 -0.000005166 -0.000000243 18 6 0.000019472 0.000009942 -0.000000117 19 6 0.000009003 -0.000001925 0.000002091 20 1 -0.000001949 -0.000000106 0.000003794 21 1 0.000000773 0.000002358 -0.000001355 22 1 -0.000003836 0.000002387 0.000002056 23 1 0.000001927 -0.000004287 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089535 RMS 0.000023638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074084 RMS 0.000013827 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12682 0.00072 0.00329 0.00404 0.00443 Eigenvalues --- 0.01081 0.01234 0.01400 0.01717 0.02239 Eigenvalues --- 0.02336 0.02379 0.02665 0.02957 0.03094 Eigenvalues --- 0.03125 0.03291 0.03307 0.03892 0.04045 Eigenvalues --- 0.04687 0.04693 0.05871 0.05965 0.06351 Eigenvalues --- 0.06621 0.06654 0.07164 0.07238 0.07627 Eigenvalues --- 0.08161 0.08799 0.09694 0.10318 0.10434 Eigenvalues --- 0.10604 0.10745 0.12957 0.15222 0.21933 Eigenvalues --- 0.23292 0.24198 0.24479 0.25111 0.25178 Eigenvalues --- 0.25569 0.26404 0.26518 0.26822 0.26864 Eigenvalues --- 0.27013 0.27613 0.31881 0.32058 0.33569 Eigenvalues --- 0.34305 0.35730 0.38063 0.43184 0.43612 Eigenvalues --- 0.48606 0.55502 0.60668 Eigenvectors required to have negative eigenvalues: R11 R8 R5 D10 R16 1 -0.58015 -0.57521 0.16343 0.15539 -0.15502 R13 R18 D8 D29 D17 1 0.15085 0.15030 -0.14742 -0.11873 0.10987 RFO step: Lambda0=2.980941771D-09 Lambda=-6.52528820D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151381 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07419 -0.00003 0.00000 0.00002 0.00002 2.07421 R2 2.07548 -0.00004 0.00000 -0.00044 -0.00044 2.07504 R3 2.74445 0.00007 0.00000 -0.00007 -0.00007 2.74439 R4 2.74434 0.00007 0.00000 0.00032 0.00032 2.74466 R5 2.64731 0.00001 0.00000 -0.00004 -0.00004 2.64728 R6 2.02836 0.00000 0.00000 0.00023 0.00023 2.02859 R7 2.66873 0.00004 0.00000 0.00051 0.00051 2.66924 R8 4.05582 -0.00002 0.00000 -0.00630 -0.00630 4.04952 R9 2.02863 0.00000 0.00000 -0.00026 -0.00026 2.02836 R10 2.66918 0.00006 0.00000 -0.00037 -0.00037 2.66881 R11 4.04879 -0.00001 0.00000 0.00649 0.00649 4.05528 R12 2.05896 0.00000 0.00000 0.00009 0.00009 2.05905 R13 2.62786 0.00000 0.00000 0.00030 0.00030 2.62815 R14 2.84848 0.00000 0.00000 0.00025 0.00025 2.84873 R15 2.05105 0.00000 0.00000 -0.00007 -0.00007 2.05098 R16 2.65742 0.00003 0.00000 0.00011 0.00011 2.65752 R17 2.05098 0.00000 0.00000 0.00007 0.00007 2.05105 R18 2.62820 0.00000 0.00000 -0.00035 -0.00035 2.62785 R19 2.05909 0.00000 0.00000 -0.00014 -0.00014 2.05895 R20 2.84878 0.00000 0.00000 -0.00027 -0.00027 2.84851 R21 2.91204 0.00000 0.00000 -0.00002 -0.00002 2.91202 R22 2.09499 0.00000 0.00000 -0.00012 -0.00012 2.09487 R23 2.09782 0.00000 0.00000 0.00003 0.00003 2.09786 R24 2.09489 0.00000 0.00000 0.00006 0.00006 2.09496 R25 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A1 2.02349 -0.00005 0.00000 -0.00049 -0.00049 2.02300 A2 1.89791 -0.00001 0.00000 0.00012 0.00012 1.89803 A3 1.89758 0.00003 0.00000 0.00014 0.00014 1.89772 A4 1.88834 0.00001 0.00000 0.00020 0.00020 1.88854 A5 1.88832 0.00002 0.00000 0.00009 0.00009 1.88841 A6 1.86178 -0.00001 0.00000 -0.00002 -0.00002 1.86176 A7 2.30208 -0.00001 0.00000 -0.00122 -0.00122 2.30086 A8 1.90605 0.00001 0.00000 -0.00025 -0.00025 1.90580 A9 1.88042 0.00000 0.00000 0.00092 0.00092 1.88133 A10 1.94098 0.00000 0.00000 -0.00054 -0.00054 1.94044 A11 1.53140 0.00001 0.00000 0.00230 0.00230 1.53370 A12 1.79159 -0.00002 0.00000 0.00022 0.00022 1.79181 A13 2.30083 -0.00001 0.00000 0.00092 0.00091 2.30175 A14 1.90577 0.00001 0.00000 0.00032 0.00032 1.90609 A15 1.88138 0.00000 0.00000 -0.00092 -0.00092 1.88046 A16 1.94044 0.00001 0.00000 0.00050 0.00050 1.94093 A17 1.53454 0.00000 0.00000 -0.00251 -0.00251 1.53203 A18 1.79083 -0.00001 0.00000 0.00066 0.00066 1.79148 A19 1.87466 0.00000 0.00000 -0.00009 -0.00009 1.87456 A20 1.87464 -0.00001 0.00000 -0.00014 -0.00014 1.87450 A21 1.71125 0.00000 0.00000 -0.00052 -0.00052 1.71074 A22 1.66858 0.00001 0.00000 0.00087 0.00087 1.66945 A23 1.69581 0.00000 0.00000 0.00224 0.00224 1.69805 A24 2.10615 0.00000 0.00000 0.00008 0.00008 2.10623 A25 2.00400 0.00000 0.00000 -0.00032 -0.00032 2.00369 A26 2.09810 -0.00001 0.00000 -0.00082 -0.00082 2.09728 A27 2.11445 0.00000 0.00000 0.00011 0.00011 2.11456 A28 2.05869 0.00000 0.00000 -0.00031 -0.00031 2.05838 A29 2.09692 0.00000 0.00000 0.00013 0.00013 2.09706 A30 2.09709 0.00000 0.00000 -0.00017 -0.00017 2.09692 A31 2.05835 0.00000 0.00000 0.00027 0.00027 2.05862 A32 2.11455 0.00000 0.00000 -0.00007 -0.00007 2.11448 A33 1.66934 0.00001 0.00000 -0.00109 -0.00109 1.66825 A34 1.71095 0.00000 0.00000 0.00013 0.00013 1.71108 A35 1.69805 0.00000 0.00000 -0.00150 -0.00150 1.69655 A36 2.10616 0.00000 0.00000 0.00023 0.00022 2.10639 A37 2.09742 0.00000 0.00000 0.00056 0.00056 2.09798 A38 2.00357 0.00000 0.00000 0.00023 0.00023 2.00381 A39 1.96879 0.00000 0.00000 0.00006 0.00006 1.96885 A40 1.91810 0.00000 0.00000 0.00017 0.00017 1.91828 A41 1.88391 0.00000 0.00000 -0.00031 -0.00031 1.88360 A42 1.93011 0.00000 0.00000 0.00009 0.00009 1.93020 A43 1.91234 0.00000 0.00000 -0.00008 -0.00008 1.91225 A44 1.84596 0.00000 0.00000 0.00007 0.00006 1.84602 A45 1.96893 0.00000 0.00000 -0.00005 -0.00005 1.96887 A46 1.91819 0.00000 0.00000 -0.00011 -0.00011 1.91808 A47 1.88370 0.00000 0.00000 0.00023 0.00023 1.88393 A48 1.93011 0.00000 0.00000 0.00004 0.00004 1.93016 A49 1.91232 0.00000 0.00000 0.00004 0.00004 1.91236 A50 1.84595 0.00000 0.00000 -0.00015 -0.00016 1.84579 D1 -1.98832 -0.00002 0.00000 0.00295 0.00295 -1.98537 D2 2.08343 0.00003 0.00000 0.00336 0.00336 2.08679 D3 0.05536 0.00001 0.00000 0.00316 0.00316 0.05853 D4 1.98798 0.00000 0.00000 -0.00223 -0.00223 1.98575 D5 -2.08401 -0.00002 0.00000 -0.00269 -0.00269 -2.08670 D6 -0.05593 -0.00001 0.00000 -0.00242 -0.00242 -0.05836 D7 0.00334 -0.00001 0.00000 -0.00653 -0.00653 -0.00319 D8 2.54419 0.00000 0.00000 -0.00293 -0.00293 2.54126 D9 -1.80588 0.00000 0.00000 -0.00247 -0.00247 -1.80835 D10 -2.54180 -0.00001 0.00000 -0.00235 -0.00236 -2.54416 D11 -0.00095 0.00000 0.00000 0.00125 0.00125 0.00029 D12 1.93216 -0.00001 0.00000 0.00170 0.00170 1.93387 D13 1.80772 0.00000 0.00000 -0.00294 -0.00294 1.80478 D14 -1.93461 0.00001 0.00000 0.00066 0.00066 -1.93396 D15 -0.00150 0.00001 0.00000 0.00112 0.00112 -0.00038 D16 -0.03442 0.00000 0.00000 -0.00276 -0.00276 -0.03717 D17 -2.71096 0.00000 0.00000 0.00077 0.00077 -2.71019 D18 1.95762 -0.00001 0.00000 -0.00171 -0.00172 1.95590 D19 3.13645 -0.00001 0.00000 -0.00134 -0.00134 3.13512 D20 -1.01549 -0.00001 0.00000 -0.00116 -0.00116 -1.01666 D21 1.10441 -0.00001 0.00000 -0.00139 -0.00139 1.10302 D22 -0.81569 -0.00002 0.00000 -0.00149 -0.00149 -0.81718 D23 1.31555 -0.00001 0.00000 -0.00132 -0.00132 1.31423 D24 -2.84773 -0.00002 0.00000 -0.00155 -0.00155 -2.84927 D25 1.12577 -0.00002 0.00000 -0.00152 -0.00152 1.12425 D26 -3.02618 -0.00001 0.00000 -0.00135 -0.00135 -3.02752 D27 -0.90627 -0.00002 0.00000 -0.00158 -0.00157 -0.90784 D28 0.03593 0.00000 0.00000 0.00077 0.00077 0.03671 D29 2.70884 0.00000 0.00000 0.00375 0.00375 2.71260 D30 -1.95671 0.00000 0.00000 0.00138 0.00138 -1.95534 D31 1.01826 -0.00001 0.00000 -0.00102 -0.00102 1.01724 D32 -3.13356 0.00000 0.00000 -0.00101 -0.00101 -3.13458 D33 -1.10154 0.00000 0.00000 -0.00108 -0.00108 -1.10261 D34 -1.31295 0.00001 0.00000 -0.00075 -0.00076 -1.31371 D35 0.81841 0.00001 0.00000 -0.00075 -0.00075 0.81766 D36 2.85043 0.00001 0.00000 -0.00081 -0.00081 2.84963 D37 3.02866 0.00000 0.00000 -0.00073 -0.00073 3.02793 D38 -1.12316 0.00000 0.00000 -0.00072 -0.00072 -1.12388 D39 0.90886 0.00000 0.00000 -0.00078 -0.00078 0.90808 D40 -1.80917 0.00000 0.00000 0.00168 0.00168 -1.80749 D41 1.15928 0.00000 0.00000 0.00124 0.00124 1.16052 D42 -0.01478 0.00000 0.00000 0.00163 0.00163 -0.01314 D43 2.95366 0.00000 0.00000 0.00120 0.00120 2.95486 D44 2.69971 -0.00001 0.00000 -0.00131 -0.00131 2.69840 D45 -0.61503 -0.00001 0.00000 -0.00175 -0.00175 -0.61678 D46 -1.17361 0.00000 0.00000 0.00090 0.00090 -1.17271 D47 0.98898 0.00000 0.00000 0.00119 0.00119 0.99017 D48 2.99424 0.00000 0.00000 0.00118 0.00118 2.99542 D49 -2.95965 0.00000 0.00000 0.00044 0.00044 -2.95921 D50 -0.79705 0.00000 0.00000 0.00072 0.00072 -0.79633 D51 1.20820 0.00000 0.00000 0.00072 0.00072 1.20892 D52 0.58534 0.00001 0.00000 0.00312 0.00312 0.58845 D53 2.74793 0.00001 0.00000 0.00340 0.00340 2.75133 D54 -1.53000 0.00001 0.00000 0.00340 0.00340 -1.52660 D55 -2.97039 0.00000 0.00000 0.00076 0.00076 -2.96963 D56 -0.00060 0.00000 0.00000 0.00095 0.00095 0.00036 D57 -0.00014 0.00000 0.00000 0.00033 0.00033 0.00019 D58 2.96965 0.00000 0.00000 0.00052 0.00052 2.97017 D59 -1.16071 0.00001 0.00000 0.00108 0.00108 -1.15963 D60 -2.95523 0.00000 0.00000 0.00156 0.00156 -2.95366 D61 0.61655 0.00001 0.00000 -0.00123 -0.00123 0.61532 D62 1.80728 0.00001 0.00000 0.00126 0.00126 1.80854 D63 0.01276 0.00000 0.00000 0.00174 0.00174 0.01451 D64 -2.69865 0.00001 0.00000 -0.00105 -0.00105 -2.69970 D65 1.17320 0.00000 0.00000 0.00053 0.00053 1.17373 D66 -0.98956 0.00000 0.00000 0.00060 0.00060 -0.98896 D67 -2.99473 0.00000 0.00000 0.00071 0.00071 -2.99402 D68 -0.58787 -0.00001 0.00000 0.00261 0.00261 -0.58525 D69 -2.75062 -0.00001 0.00000 0.00268 0.00268 -2.74795 D70 1.52739 -0.00001 0.00000 0.00279 0.00279 1.53018 D71 2.95992 0.00000 0.00000 -0.00002 -0.00002 2.95990 D72 0.79716 0.00000 0.00000 0.00005 0.00005 0.79720 D73 -1.20801 0.00000 0.00000 0.00016 0.00016 -1.20785 D74 0.00144 0.00000 0.00000 -0.00337 -0.00337 -0.00193 D75 2.15761 0.00000 0.00000 -0.00352 -0.00352 2.15410 D76 -2.09747 0.00000 0.00000 -0.00366 -0.00366 -2.10113 D77 -2.15451 0.00000 0.00000 -0.00371 -0.00371 -2.15822 D78 0.00166 0.00000 0.00000 -0.00386 -0.00386 -0.00220 D79 2.02976 0.00000 0.00000 -0.00400 -0.00399 2.02576 D80 2.10055 0.00000 0.00000 -0.00378 -0.00378 2.09676 D81 -2.02646 0.00000 0.00000 -0.00393 -0.00394 -2.03040 D82 0.00164 0.00000 0.00000 -0.00407 -0.00407 -0.00244 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006399 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-3.247598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435826 1.096286 -0.373608 2 6 0 0.433622 0.397790 -1.534933 3 6 0 0.431639 1.798666 -1.535552 4 1 0 -1.409581 1.096908 0.723701 5 1 0 0.773422 -0.317973 -2.259213 6 1 0 0.771416 2.515382 -2.258727 7 1 0 -2.434709 1.094980 -0.829649 8 8 0 -0.714780 -0.067927 -0.857120 9 8 0 -0.717580 2.262045 -0.857991 10 6 0 2.028117 -0.254200 -0.260341 11 1 0 1.880807 -1.328222 -0.369932 12 6 0 3.037866 0.398502 -0.959338 13 1 0 3.707263 -0.145807 -1.617806 14 6 0 3.036776 1.804803 -0.958618 15 1 0 3.705279 2.350714 -1.616728 16 6 0 2.026509 2.455437 -0.258763 17 1 0 1.876868 3.529110 -0.368078 18 6 0 1.496938 0.329138 1.024209 19 6 0 1.494644 1.870110 1.024461 20 1 0 0.479246 -0.062305 1.224151 21 1 0 2.131671 -0.041793 1.856034 22 1 0 0.475296 2.258429 1.222303 23 1 0 2.126207 2.242761 1.857907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308984 0.000000 3 C 2.308870 1.400878 0.000000 4 H 1.097623 2.997932 2.997796 0.000000 5 H 3.230543 1.073481 2.262888 3.957925 0.000000 6 H 3.231010 2.263222 1.073364 3.957738 2.833355 7 H 1.098063 3.034934 3.034704 1.861125 3.785789 8 O 1.452268 1.412498 2.293189 2.082927 2.059887 9 O 1.452412 2.293243 1.412273 2.082825 3.292872 10 C 3.719616 2.142916 2.896405 3.822513 2.360892 11 H 4.108322 2.535880 3.638157 4.231306 2.411697 12 C 4.565512 2.667095 3.014117 4.806265 2.707530 13 H 5.435273 3.319502 3.810178 5.762734 3.008067 14 C 4.566005 3.014669 2.668263 4.806392 3.364594 15 H 5.435982 3.811081 3.320853 5.762936 4.016274 16 C 3.721324 2.898242 2.145960 3.823291 3.641953 17 H 4.110062 3.640010 2.538920 4.231825 4.426514 18 C 3.338191 2.772105 3.137953 3.021197 3.423899 19 C 3.337822 3.137514 2.772859 3.020401 4.011282 20 H 2.750031 2.797555 3.328880 2.271981 3.505100 21 H 4.358161 3.817756 4.216663 3.888353 4.342392 22 H 2.747708 3.326570 2.796257 2.269471 4.341391 23 H 4.356851 4.216649 3.818945 3.886027 5.033692 6 7 8 9 10 6 H 0.000000 7 H 3.786693 0.000000 8 O 3.293443 2.076358 0.000000 9 O 2.059939 2.076385 2.329974 0.000000 10 C 3.639152 4.696937 2.813242 3.771940 0.000000 11 H 4.423978 4.970607 2.926221 4.458681 1.089603 12 C 3.362497 5.518241 3.782903 4.193619 1.390758 13 H 4.013964 6.315423 4.487670 5.094538 2.161942 14 C 2.706854 5.518843 4.194233 3.783436 2.396763 15 H 3.007795 6.316314 5.095464 4.488344 3.382046 16 C 2.361928 4.698853 3.773601 2.815404 2.709638 17 H 2.413342 4.972699 4.460322 2.928589 3.787864 18 C 4.010450 4.413746 2.930658 3.490401 1.507483 19 C 3.423267 4.413430 3.489683 2.931071 2.539292 20 H 4.342842 3.748138 2.399462 3.342202 2.153960 21 H 5.031967 5.418208 3.932451 4.559807 2.129527 22 H 3.503039 3.745965 3.339493 2.398039 3.304965 23 H 4.342402 5.416855 4.558712 3.932379 3.275883 11 12 13 14 15 11 H 0.000000 12 C 2.160500 0.000000 13 H 2.508234 1.085332 0.000000 14 C 3.390967 1.406301 2.165401 0.000000 15 H 4.291592 2.165349 2.496522 1.085369 0.000000 16 C 3.788094 2.396795 3.382070 1.390597 2.161783 17 H 4.857334 3.390901 4.291524 2.160407 2.508152 18 C 2.199506 2.512713 3.477263 2.912093 3.992254 19 C 3.510382 2.912494 3.992641 2.512974 3.477610 20 H 2.471441 3.395070 4.301603 3.845976 4.929559 21 H 2.583168 2.990211 3.815871 3.485885 4.501156 22 H 4.168302 3.845211 4.928710 3.394609 4.301326 23 H 4.216089 3.488450 4.503951 2.992283 3.818143 16 17 18 19 20 16 C 0.000000 17 H 1.089549 0.000000 18 C 2.539214 3.510360 0.000000 19 C 1.507366 2.199442 1.540973 0.000000 20 H 3.306370 4.169749 1.108559 2.192062 0.000000 21 H 3.274077 4.214611 1.110139 2.180066 1.769239 22 H 2.153748 2.471507 2.192067 1.108604 2.320739 23 H 2.129663 2.582997 2.180134 1.110123 2.903008 21 22 23 21 H 0.000000 22 H 2.904516 0.000000 23 H 2.284561 1.769109 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 -2.361185 0.000862 0.359555 2 6 0 -0.628280 -0.701308 -0.995217 3 6 0 -0.628344 0.699569 -0.996892 4 1 0 -2.217225 0.002271 1.447696 5 1 0 -0.369251 -1.418124 -1.751153 6 1 0 -0.367202 1.415230 -1.753031 7 1 0 -3.403274 0.000709 0.013447 8 8 0 -1.697887 -1.164793 -0.197549 9 8 0 -1.697482 1.165179 -0.200233 10 6 0 1.092978 -1.354726 0.101325 11 1 0 0.933236 -2.428609 0.009168 12 6 0 2.022722 -0.704064 -0.702679 13 1 0 2.616751 -1.249871 -1.428745 14 6 0 2.023697 0.702236 -0.703125 15 1 0 2.618411 1.246650 -1.429730 16 6 0 1.095366 1.354910 0.100603 17 1 0 0.936362 2.428723 0.007018 18 6 0 0.703673 -0.769627 1.434968 19 6 0 0.703589 0.771346 1.434064 20 1 0 -0.287206 -1.159394 1.743422 21 1 0 1.423559 -1.140882 2.194139 22 1 0 -0.288062 1.161341 1.739899 23 1 0 1.421546 1.143678 2.194512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999123 1.0977176 1.0231521 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 383.3603700256 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001859 -0.000123 0.000548 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543287343237E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.000029977 0.000024563 0.000038415 2 6 0.000005359 -0.000022864 -0.000005819 3 6 -0.000002654 0.000027798 0.000020141 4 1 -0.000009079 -0.000011458 -0.000020373 5 1 0.000011804 0.000008039 -0.000012521 6 1 0.000009468 -0.000006524 -0.000012795 7 1 -0.000060605 -0.000002998 -0.000013107 8 8 0.000022324 -0.000022834 0.000025082 9 8 0.000032736 0.000005701 0.000017845 10 6 -0.000011494 0.000002712 -0.000007998 11 1 -0.000003595 -0.000002096 0.000007030 12 6 0.000011058 0.000003619 -0.000009960 13 1 0.000001634 -0.000000288 0.000001796 14 6 0.000016012 -0.000001108 -0.000002409 15 1 0.000004082 0.000000742 0.000004459 16 6 -0.000030422 -0.000008355 -0.000027406 17 1 -0.000002301 0.000001965 0.000004229 18 6 -0.000000836 0.000003667 -0.000003985 19 6 -0.000012593 0.000002254 -0.000000670 20 1 -0.000008462 0.000003785 -0.000004332 21 1 -0.000006076 0.000000370 0.000003895 22 1 -0.000005874 -0.000000354 0.000003828 23 1 0.000009538 -0.000006338 -0.000005344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060605 RMS 0.000015277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060578 RMS 0.000009306 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12569 0.00113 0.00338 0.00410 0.00459 Eigenvalues --- 0.01079 0.01210 0.01390 0.01716 0.02221 Eigenvalues --- 0.02314 0.02376 0.02621 0.02957 0.03094 Eigenvalues --- 0.03125 0.03291 0.03307 0.03891 0.04058 Eigenvalues --- 0.04690 0.04693 0.05676 0.05962 0.06312 Eigenvalues --- 0.06621 0.06654 0.07164 0.07210 0.07639 Eigenvalues --- 0.08206 0.08732 0.09711 0.10325 0.10434 Eigenvalues --- 0.10598 0.10744 0.12957 0.15224 0.22051 Eigenvalues --- 0.23367 0.24199 0.24480 0.25111 0.25180 Eigenvalues --- 0.25482 0.26402 0.26520 0.26810 0.26859 Eigenvalues --- 0.27011 0.27613 0.31883 0.32067 0.33573 Eigenvalues --- 0.34305 0.35748 0.38085 0.43188 0.43562 Eigenvalues --- 0.48606 0.55348 0.60481 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R16 D10 1 0.58008 0.57615 -0.16373 0.15529 -0.15426 R13 R18 D8 D29 D17 1 -0.15078 -0.15027 0.14707 0.11586 -0.10772 RFO step: Lambda0=8.089926964D-09 Lambda=-2.55149284D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062046 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07421 -0.00002 0.00000 -0.00007 -0.00007 2.07413 R2 2.07504 0.00006 0.00000 0.00022 0.00022 2.07526 R3 2.74439 0.00003 0.00000 0.00012 0.00012 2.74451 R4 2.74466 0.00002 0.00000 -0.00009 -0.00009 2.74457 R5 2.64728 0.00001 0.00000 -0.00001 -0.00001 2.64727 R6 2.02859 0.00001 0.00000 -0.00009 -0.00009 2.02849 R7 2.66924 0.00001 0.00000 -0.00022 -0.00022 2.66902 R8 4.04952 -0.00002 0.00000 0.00262 0.00262 4.05214 R9 2.02836 0.00001 0.00000 0.00011 0.00011 2.02847 R10 2.66881 0.00000 0.00000 0.00017 0.00017 2.66898 R11 4.05528 -0.00003 0.00000 -0.00257 -0.00257 4.05271 R12 2.05905 0.00000 0.00000 -0.00004 -0.00004 2.05901 R13 2.62815 0.00002 0.00000 -0.00014 -0.00014 2.62801 R14 2.84873 0.00000 0.00000 -0.00008 -0.00008 2.84865 R15 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R16 2.65752 0.00000 0.00000 0.00003 0.00003 2.65755 R17 2.05105 0.00000 0.00000 -0.00004 -0.00004 2.05101 R18 2.62785 0.00002 0.00000 0.00013 0.00013 2.62798 R19 2.05895 0.00000 0.00000 0.00005 0.00005 2.05900 R20 2.84851 0.00000 0.00000 0.00012 0.00012 2.84863 R21 2.91202 -0.00001 0.00000 -0.00001 -0.00001 2.91200 R22 2.09487 0.00001 0.00000 0.00007 0.00007 2.09494 R23 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R24 2.09496 0.00001 0.00000 -0.00002 -0.00002 2.09494 R25 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A1 2.02300 -0.00001 0.00000 -0.00006 -0.00006 2.02294 A2 1.89803 -0.00001 0.00000 -0.00014 -0.00014 1.89789 A3 1.89772 0.00001 0.00000 0.00010 0.00010 1.89781 A4 1.88854 0.00001 0.00000 -0.00002 -0.00002 1.88852 A5 1.88841 0.00001 0.00000 0.00009 0.00009 1.88850 A6 1.86176 -0.00001 0.00000 0.00004 0.00004 1.86180 A7 2.30086 -0.00001 0.00000 0.00031 0.00031 2.30117 A8 1.90580 0.00000 0.00000 0.00015 0.00015 1.90595 A9 1.88133 0.00000 0.00000 -0.00041 -0.00041 1.88092 A10 1.94044 0.00001 0.00000 0.00046 0.00046 1.94090 A11 1.53370 0.00001 0.00000 -0.00073 -0.00073 1.53297 A12 1.79181 -0.00002 0.00000 -0.00049 -0.00049 1.79132 A13 2.30175 -0.00001 0.00000 -0.00051 -0.00051 2.30123 A14 1.90609 0.00000 0.00000 -0.00011 -0.00011 1.90599 A15 1.88046 0.00000 0.00000 0.00041 0.00041 1.88087 A16 1.94093 0.00001 0.00000 0.00003 0.00003 1.94097 A17 1.53203 0.00000 0.00000 0.00080 0.00080 1.53283 A18 1.79148 -0.00002 0.00000 -0.00025 -0.00025 1.79123 A19 1.87456 0.00000 0.00000 -0.00002 -0.00002 1.87454 A20 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A21 1.71074 0.00000 0.00000 0.00019 0.00019 1.71092 A22 1.66945 0.00001 0.00000 -0.00037 -0.00037 1.66909 A23 1.69805 -0.00002 0.00000 -0.00090 -0.00090 1.69715 A24 2.10623 0.00000 0.00000 0.00009 0.00009 2.10632 A25 2.00369 0.00000 0.00000 0.00001 0.00001 2.00369 A26 2.09728 0.00000 0.00000 0.00035 0.00035 2.09763 A27 2.11456 0.00000 0.00000 -0.00002 -0.00002 2.11454 A28 2.05838 0.00000 0.00000 0.00011 0.00011 2.05849 A29 2.09706 0.00000 0.00000 -0.00006 -0.00006 2.09699 A30 2.09692 0.00000 0.00000 0.00006 0.00006 2.09698 A31 2.05862 0.00000 0.00000 -0.00011 -0.00011 2.05850 A32 2.11448 0.00000 0.00000 0.00005 0.00005 2.11453 A33 1.66825 0.00002 0.00000 0.00068 0.00068 1.66893 A34 1.71108 0.00000 0.00000 -0.00015 -0.00015 1.71093 A35 1.69655 -0.00002 0.00000 0.00050 0.00050 1.69705 A36 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A37 2.09798 0.00000 0.00000 -0.00029 -0.00030 2.09768 A38 2.00381 0.00000 0.00000 -0.00010 -0.00010 2.00371 A39 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A40 1.91828 0.00000 0.00000 -0.00006 -0.00006 1.91822 A41 1.88360 0.00000 0.00000 0.00015 0.00015 1.88375 A42 1.93020 0.00000 0.00000 -0.00005 -0.00005 1.93015 A43 1.91225 0.00000 0.00000 0.00002 0.00002 1.91227 A44 1.84602 0.00000 0.00000 -0.00007 -0.00007 1.84595 A45 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A46 1.91808 0.00000 0.00000 0.00013 0.00013 1.91821 A47 1.88393 0.00000 0.00000 -0.00017 -0.00017 1.88376 A48 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A49 1.91236 0.00000 0.00000 -0.00009 -0.00009 1.91227 A50 1.84579 0.00000 0.00000 0.00015 0.00015 1.84594 D1 -1.98537 -0.00001 0.00000 -0.00129 -0.00129 -1.98666 D2 2.08679 0.00001 0.00000 -0.00111 -0.00111 2.08567 D3 0.05853 -0.00001 0.00000 -0.00123 -0.00123 0.05730 D4 1.98575 0.00000 0.00000 0.00096 0.00096 1.98671 D5 -2.08670 0.00000 0.00000 0.00101 0.00101 -2.08569 D6 -0.05836 0.00001 0.00000 0.00105 0.00105 -0.05730 D7 -0.00319 0.00000 0.00000 0.00285 0.00285 -0.00034 D8 2.54126 0.00001 0.00000 0.00171 0.00171 2.54297 D9 -1.80835 0.00000 0.00000 0.00157 0.00157 -1.80678 D10 -2.54416 -0.00001 0.00000 0.00085 0.00085 -2.54331 D11 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D12 1.93387 -0.00002 0.00000 -0.00043 -0.00043 1.93343 D13 1.80478 0.00001 0.00000 0.00155 0.00155 1.80633 D14 -1.93396 0.00002 0.00000 0.00041 0.00041 -1.93355 D15 -0.00038 0.00000 0.00000 0.00027 0.00027 -0.00011 D16 -0.03717 0.00000 0.00000 0.00096 0.00096 -0.03622 D17 -2.71019 0.00000 0.00000 -0.00057 -0.00057 -2.71076 D18 1.95590 0.00000 0.00000 0.00032 0.00032 1.95622 D19 3.13512 0.00000 0.00000 -0.00018 -0.00018 3.13494 D20 -1.01666 0.00000 0.00000 -0.00013 -0.00013 -1.01678 D21 1.10302 0.00000 0.00000 -0.00002 -0.00002 1.10300 D22 -0.81718 -0.00001 0.00000 -0.00025 -0.00025 -0.81742 D23 1.31423 0.00000 0.00000 -0.00019 -0.00019 1.31404 D24 -2.84927 0.00000 0.00000 -0.00009 -0.00009 -2.84937 D25 1.12425 0.00000 0.00000 0.00004 0.00004 1.12429 D26 -3.02752 0.00001 0.00000 0.00009 0.00009 -3.02743 D27 -0.90784 0.00001 0.00000 0.00020 0.00020 -0.90765 D28 0.03671 0.00000 0.00000 -0.00049 -0.00049 0.03622 D29 2.71260 0.00000 0.00000 -0.00157 -0.00157 2.71103 D30 -1.95534 0.00000 0.00000 -0.00079 -0.00079 -1.95612 D31 1.01724 -0.00001 0.00000 -0.00026 -0.00026 1.01698 D32 -3.13458 0.00000 0.00000 -0.00016 -0.00016 -3.13474 D33 -1.10261 -0.00001 0.00000 -0.00019 -0.00019 -1.10280 D34 -1.31371 0.00000 0.00000 -0.00013 -0.00013 -1.31384 D35 0.81766 0.00001 0.00000 -0.00004 -0.00004 0.81763 D36 2.84963 0.00000 0.00000 -0.00006 -0.00006 2.84956 D37 3.02793 -0.00001 0.00000 -0.00033 -0.00033 3.02760 D38 -1.12388 0.00000 0.00000 -0.00024 -0.00024 -1.12412 D39 0.90808 -0.00001 0.00000 -0.00026 -0.00026 0.90782 D40 -1.80749 -0.00001 0.00000 -0.00066 -0.00066 -1.80814 D41 1.16052 -0.00001 0.00000 -0.00050 -0.00050 1.16001 D42 -0.01314 0.00000 0.00000 -0.00064 -0.00064 -0.01379 D43 2.95486 0.00000 0.00000 -0.00049 -0.00049 2.95437 D44 2.69840 0.00000 0.00000 0.00056 0.00056 2.69896 D45 -0.61678 0.00000 0.00000 0.00071 0.00071 -0.61607 D46 -1.17271 -0.00001 0.00000 -0.00062 -0.00062 -1.17333 D47 0.99017 -0.00001 0.00000 -0.00072 -0.00072 0.98945 D48 2.99542 -0.00001 0.00000 -0.00075 -0.00075 2.99467 D49 -2.95921 0.00000 0.00000 -0.00038 -0.00038 -2.95959 D50 -0.79633 0.00000 0.00000 -0.00048 -0.00048 -0.79681 D51 1.20892 0.00000 0.00000 -0.00051 -0.00051 1.20841 D52 0.58845 0.00000 0.00000 -0.00152 -0.00152 0.58693 D53 2.75133 0.00000 0.00000 -0.00163 -0.00163 2.74971 D54 -1.52660 0.00000 0.00000 -0.00166 -0.00166 -1.52826 D55 -2.96963 0.00000 0.00000 -0.00031 -0.00031 -2.96993 D56 0.00036 0.00000 0.00000 -0.00031 -0.00031 0.00004 D57 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00003 D58 2.97017 0.00000 0.00000 -0.00016 -0.00016 2.97001 D59 -1.15963 0.00001 0.00000 -0.00031 -0.00031 -1.15994 D60 -2.95366 0.00000 0.00000 -0.00055 -0.00055 -2.95421 D61 0.61532 0.00000 0.00000 0.00063 0.00063 0.61594 D62 1.80854 0.00001 0.00000 -0.00031 -0.00031 1.80822 D63 0.01451 0.00000 0.00000 -0.00055 -0.00055 0.01395 D64 -2.69970 0.00000 0.00000 0.00062 0.00062 -2.69908 D65 1.17373 0.00001 0.00000 -0.00041 -0.00041 1.17332 D66 -0.98896 0.00001 0.00000 -0.00050 -0.00050 -0.98946 D67 -2.99402 0.00000 0.00000 -0.00064 -0.00064 -2.99466 D68 -0.58525 0.00000 0.00000 -0.00145 -0.00145 -0.58670 D69 -2.74795 0.00000 0.00000 -0.00153 -0.00153 -2.74948 D70 1.53018 -0.00001 0.00000 -0.00168 -0.00168 1.52850 D71 2.95990 0.00000 0.00000 -0.00036 -0.00036 2.95954 D72 0.79720 0.00000 0.00000 -0.00044 -0.00044 0.79676 D73 -1.20785 -0.00001 0.00000 -0.00059 -0.00059 -1.20844 D74 -0.00193 0.00000 0.00000 0.00179 0.00179 -0.00013 D75 2.15410 0.00000 0.00000 0.00195 0.00195 2.15605 D76 -2.10113 0.00000 0.00000 0.00207 0.00207 -2.09905 D77 -2.15822 0.00000 0.00000 0.00190 0.00190 -2.15632 D78 -0.00220 0.00000 0.00000 0.00206 0.00206 -0.00014 D79 2.02576 0.00000 0.00000 0.00218 0.00218 2.02795 D80 2.09676 0.00000 0.00000 0.00200 0.00200 2.09877 D81 -2.03040 0.00000 0.00000 0.00216 0.00216 -2.02824 D82 -0.00244 0.00001 0.00000 0.00228 0.00228 -0.00015 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002793 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.235282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435809 1.096384 -0.373393 2 6 0 0.433356 0.398124 -1.535200 3 6 0 0.431741 1.798996 -1.535157 4 1 0 -1.410215 1.096431 0.723893 5 1 0 0.773814 -0.317599 -2.259138 6 1 0 0.770771 2.515589 -2.258886 7 1 0 -2.434556 1.095266 -0.830015 8 8 0 -0.714550 -0.067775 -0.856913 9 8 0 -0.717210 2.262246 -0.856860 10 6 0 2.028896 -0.254474 -0.259900 11 1 0 1.881690 -1.328494 -0.369451 12 6 0 3.038243 0.398440 -0.959127 13 1 0 3.707916 -0.145810 -1.617389 14 6 0 3.036653 1.804754 -0.958901 15 1 0 3.705076 2.350721 -1.617015 16 6 0 2.025882 2.455166 -0.259433 17 1 0 1.876131 3.528854 -0.368723 18 6 0 1.496611 0.329053 1.024055 19 6 0 1.494803 1.870018 1.024272 20 1 0 0.478520 -0.062025 1.222870 21 1 0 2.130193 -0.042082 1.856652 22 1 0 0.475768 2.258652 1.223054 23 1 0 2.127387 2.242401 1.857072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308926 0.000000 3 C 2.308918 1.400873 0.000000 4 H 1.097585 2.998315 2.998284 0.000000 5 H 3.230761 1.073432 2.262993 3.958275 0.000000 6 H 3.230824 2.263013 1.073421 3.958243 2.833190 7 H 1.098180 3.034504 3.034488 1.861157 3.785792 8 O 1.452333 1.412382 2.293214 2.082853 2.060066 9 O 1.452363 2.293229 1.412365 2.082825 3.293195 10 C 3.720468 2.144300 2.897227 3.823647 2.361391 11 H 4.109239 2.537292 3.639013 4.232292 2.412512 12 C 4.565890 2.667826 3.014502 4.807134 2.707467 13 H 5.435851 3.320446 3.810821 5.763682 3.008373 14 C 4.565909 3.014611 2.667896 4.807094 3.363842 15 H 5.435868 3.810968 3.320516 5.763619 4.015539 16 C 3.720562 2.897437 2.144602 3.823592 3.640703 17 H 4.109243 3.639195 2.537566 4.232088 4.425378 18 C 3.337775 2.772196 3.137554 3.021358 3.423441 19 C 3.337734 3.137521 2.772332 3.021224 4.010770 20 H 2.748567 2.796556 3.327506 2.271193 3.503840 21 H 4.357244 3.818075 4.216477 3.887653 4.342281 22 H 2.748388 3.327361 2.796596 2.270870 4.341838 23 H 4.357143 4.216469 3.818251 3.887412 5.032787 6 7 8 9 10 6 H 0.000000 7 H 3.785909 0.000000 8 O 3.293248 2.076490 0.000000 9 O 2.060084 2.076497 2.330023 0.000000 10 C 3.640340 4.697790 2.813855 3.772444 0.000000 11 H 4.425052 4.971590 2.927027 4.459289 1.089583 12 C 3.363499 5.518493 3.783023 4.193765 1.390682 13 H 4.015145 6.315868 4.488053 5.094985 2.161872 14 C 2.707299 5.518524 4.193839 3.783014 2.396788 15 H 3.008210 6.315902 5.095093 4.488015 3.382067 16 C 2.361519 4.697914 3.772557 2.814017 2.709641 17 H 2.412725 4.971636 4.459339 2.927113 3.787974 18 C 4.010672 4.413471 2.929974 3.489423 1.507439 19 C 3.423465 4.413443 3.489290 2.930103 2.539255 20 H 4.341904 3.746955 2.397696 3.340252 2.153905 21 H 5.032630 5.417442 3.931496 4.558594 2.129592 22 H 3.503848 3.746804 3.339968 2.397760 3.305626 23 H 4.342367 5.417350 4.558425 3.931609 3.275004 11 12 13 14 15 11 H 0.000000 12 C 2.160471 0.000000 13 H 2.508225 1.085346 0.000000 14 C 3.390963 1.406315 2.165387 0.000000 15 H 4.291594 2.165383 2.496533 1.085350 0.000000 16 C 3.788004 2.396783 3.382064 1.390665 2.161858 17 H 4.857351 3.390955 4.291592 2.160473 2.508240 18 C 2.199456 2.512859 3.477440 2.912308 3.992457 19 C 3.510359 2.912323 3.992468 2.512874 3.477467 20 H 2.471500 3.394897 4.301521 3.845651 4.929194 21 H 2.583049 2.991192 3.816926 3.487092 4.502458 22 H 4.168969 3.845593 4.929131 3.394861 4.301500 23 H 4.215336 3.487238 4.502610 2.991321 3.817082 16 17 18 19 20 16 C 0.000000 17 H 1.089576 0.000000 18 C 2.539257 3.510355 0.000000 19 C 1.507429 2.199451 1.540966 0.000000 20 H 3.305723 4.169041 1.108593 2.192046 0.000000 21 H 3.274896 4.215261 1.110129 2.180069 1.769209 22 H 2.153889 2.471474 2.192047 1.108595 2.320679 23 H 2.129592 2.583070 2.180068 1.110129 2.903680 21 22 23 21 H 0.000000 22 H 2.903781 0.000000 23 H 2.284485 1.769206 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 -2.361301 0.000081 0.359089 2 6 0 -0.628209 -0.700496 -0.996169 3 6 0 -0.628200 0.700377 -0.996288 4 1 0 -2.218264 0.000224 1.447313 5 1 0 -0.368115 -1.416699 -1.752251 6 1 0 -0.367857 1.416491 -1.752353 7 1 0 -3.403231 0.000078 0.012128 8 8 0 -1.697351 -1.164975 -0.198661 9 8 0 -1.697311 1.165047 -0.198881 10 6 0 1.094059 -1.354811 0.100958 11 1 0 0.934726 -2.428671 0.008070 12 6 0 2.023411 -0.703158 -0.702566 13 1 0 2.618058 -1.248265 -1.428671 14 6 0 2.023470 0.703157 -0.702507 15 1 0 2.618145 1.248268 -1.428593 16 6 0 1.094227 1.354831 0.101096 17 1 0 0.934861 2.428680 0.008227 18 6 0 0.703105 -0.770515 1.434421 19 6 0 0.703103 0.770451 1.434462 20 1 0 -0.288265 -1.160381 1.741288 21 1 0 1.421837 -1.142295 2.194414 22 1 0 -0.288314 1.160298 1.741211 23 1 0 1.421719 1.142190 2.194586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000381 1.0978249 1.0232033 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 383.3664443139 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 0.000089 -0.000120 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543300457622E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.000006936 0.000010140 0.000012547 2 6 0.000015821 -0.000001819 0.000000203 3 6 0.000009305 0.000005383 0.000004177 4 1 -0.000007196 -0.000003076 -0.000006551 5 1 0.000000011 0.000003155 -0.000003259 6 1 -0.000001097 -0.000001917 -0.000002895 7 1 -0.000009564 -0.000000759 0.000005123 8 8 0.000002691 -0.000020930 -0.000000572 9 8 0.000006042 0.000010953 -0.000003028 10 6 -0.000007786 0.000003320 -0.000004786 11 1 -0.000001721 0.000000524 0.000001662 12 6 0.000001028 -0.000000761 0.000000239 13 1 0.000000326 -0.000000523 0.000000643 14 6 0.000002019 0.000000186 0.000000933 15 1 0.000000723 0.000000535 0.000001043 16 6 -0.000012175 -0.000005434 -0.000008332 17 1 -0.000000030 -0.000000179 0.000001721 18 6 0.000003417 -0.000000402 0.000001240 19 6 0.000003429 0.000001659 0.000001809 20 1 0.000000780 -0.000001250 -0.000001143 21 1 -0.000000258 -0.000000426 0.000000204 22 1 0.000001162 0.000001093 -0.000000871 23 1 0.000000009 0.000000525 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020930 RMS 0.000005331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019885 RMS 0.000002858 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12450 0.00104 0.00335 0.00409 0.00459 Eigenvalues --- 0.01078 0.01194 0.01384 0.01715 0.02209 Eigenvalues --- 0.02310 0.02374 0.02600 0.02956 0.03094 Eigenvalues --- 0.03124 0.03290 0.03306 0.03891 0.04068 Eigenvalues --- 0.04690 0.04694 0.05595 0.05961 0.06294 Eigenvalues --- 0.06621 0.06656 0.07164 0.07205 0.07633 Eigenvalues --- 0.08229 0.08724 0.09727 0.10329 0.10434 Eigenvalues --- 0.10592 0.10743 0.12955 0.15223 0.22140 Eigenvalues --- 0.23406 0.24199 0.24480 0.25111 0.25181 Eigenvalues --- 0.25423 0.26403 0.26523 0.26810 0.26860 Eigenvalues --- 0.27011 0.27613 0.31885 0.32082 0.33575 Eigenvalues --- 0.34305 0.35762 0.38099 0.43188 0.43527 Eigenvalues --- 0.48606 0.55268 0.60382 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R16 D10 1 0.58147 0.57515 -0.16406 0.15561 -0.15394 R13 R18 D8 D29 D17 1 -0.15067 -0.15028 0.14551 0.11677 -0.10732 RFO step: Lambda0=7.331692128D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007878 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 -0.00001 0.00000 -0.00003 -0.00003 2.07410 R2 2.07526 0.00001 0.00000 0.00001 0.00001 2.07527 R3 2.74451 0.00002 0.00000 0.00007 0.00007 2.74458 R4 2.74457 0.00001 0.00000 0.00001 0.00001 2.74458 R5 2.64727 0.00000 0.00000 -0.00002 -0.00002 2.64725 R6 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R7 2.66902 0.00001 0.00000 -0.00001 -0.00001 2.66901 R8 4.05214 -0.00001 0.00000 0.00039 0.00039 4.05253 R9 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R10 2.66898 0.00001 0.00000 0.00003 0.00003 2.66902 R11 4.05271 -0.00001 0.00000 -0.00027 -0.00027 4.05244 R12 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R13 2.62801 0.00000 0.00000 -0.00004 -0.00004 2.62797 R14 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R15 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R16 2.65755 0.00000 0.00000 0.00002 0.00002 2.65757 R17 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R18 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R19 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R20 2.84863 0.00000 0.00000 0.00001 0.00001 2.84864 R21 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R22 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R25 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 2.02294 -0.00001 0.00000 -0.00010 -0.00010 2.02283 A2 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89788 A3 1.89781 0.00001 0.00000 0.00006 0.00006 1.89787 A4 1.88852 0.00000 0.00000 0.00001 0.00001 1.88854 A5 1.88850 0.00000 0.00000 0.00006 0.00006 1.88855 A6 1.86180 -0.00001 0.00000 -0.00001 -0.00001 1.86179 A7 2.30117 0.00000 0.00000 0.00002 0.00002 2.30119 A8 1.90595 0.00000 0.00000 0.00003 0.00003 1.90598 A9 1.88092 0.00000 0.00000 -0.00004 -0.00004 1.88088 A10 1.94090 0.00000 0.00000 0.00005 0.00005 1.94095 A11 1.53297 0.00000 0.00000 -0.00009 -0.00009 1.53288 A12 1.79132 0.00000 0.00000 -0.00006 -0.00006 1.79126 A13 2.30123 0.00000 0.00000 -0.00006 -0.00006 2.30117 A14 1.90599 0.00000 0.00000 -0.00001 -0.00001 1.90598 A15 1.88087 0.00000 0.00000 0.00003 0.00003 1.88090 A16 1.94097 0.00000 0.00000 -0.00002 -0.00002 1.94095 A17 1.53283 0.00000 0.00000 0.00008 0.00008 1.53291 A18 1.79123 0.00000 0.00000 0.00003 0.00003 1.79126 A19 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87453 A20 1.87452 0.00000 0.00000 0.00001 0.00001 1.87453 A21 1.71092 0.00000 0.00000 -0.00001 -0.00001 1.71091 A22 1.66909 0.00000 0.00000 -0.00008 -0.00008 1.66901 A23 1.69715 0.00000 0.00000 -0.00006 -0.00006 1.69709 A24 2.10632 0.00000 0.00000 0.00004 0.00004 2.10636 A25 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A26 2.09763 0.00000 0.00000 0.00003 0.00003 2.09766 A27 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A28 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 A29 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A30 2.09698 0.00000 0.00000 0.00000 0.00000 2.09699 A31 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A32 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A33 1.66893 0.00000 0.00000 0.00009 0.00009 1.66902 A34 1.71093 0.00000 0.00000 -0.00003 -0.00003 1.71090 A35 1.69705 0.00000 0.00000 0.00007 0.00007 1.69713 A36 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A37 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A38 2.00371 0.00000 0.00000 -0.00002 -0.00002 2.00368 A39 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A40 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91819 A41 1.88375 0.00000 0.00000 0.00001 0.00001 1.88376 A42 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A43 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A44 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84594 A45 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A46 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A47 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A48 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A49 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A50 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 D1 -1.98666 0.00000 0.00000 -0.00013 -0.00013 -1.98680 D2 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08567 D3 0.05730 0.00000 0.00000 -0.00007 -0.00007 0.05723 D4 1.98671 0.00000 0.00000 0.00008 0.00008 1.98679 D5 -2.08569 0.00000 0.00000 0.00003 0.00003 -2.08566 D6 -0.05730 0.00000 0.00000 0.00007 0.00007 -0.05724 D7 -0.00034 0.00000 0.00000 0.00039 0.00039 0.00005 D8 2.54297 0.00000 0.00000 0.00021 0.00021 2.54318 D9 -1.80678 0.00000 0.00000 0.00026 0.00026 -1.80652 D10 -2.54331 0.00000 0.00000 0.00016 0.00016 -2.54315 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 1.93343 0.00000 0.00000 0.00003 0.00003 1.93347 D13 1.80633 0.00000 0.00000 0.00023 0.00023 1.80656 D14 -1.93355 0.00000 0.00000 0.00006 0.00006 -1.93349 D15 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D16 -0.03622 0.00000 0.00000 0.00005 0.00005 -0.03616 D17 -2.71076 0.00000 0.00000 -0.00011 -0.00011 -2.71087 D18 1.95622 0.00000 0.00000 0.00000 0.00000 1.95621 D19 3.13494 0.00000 0.00000 -0.00011 -0.00011 3.13483 D20 -1.01678 0.00000 0.00000 -0.00009 -0.00009 -1.01687 D21 1.10300 0.00000 0.00000 -0.00008 -0.00008 1.10291 D22 -0.81742 0.00000 0.00000 -0.00013 -0.00013 -0.81755 D23 1.31404 0.00000 0.00000 -0.00011 -0.00011 1.31393 D24 -2.84937 0.00000 0.00000 -0.00011 -0.00011 -2.84947 D25 1.12429 0.00000 0.00000 -0.00010 -0.00010 1.12419 D26 -3.02743 0.00000 0.00000 -0.00008 -0.00008 -3.02751 D27 -0.90765 0.00000 0.00000 -0.00008 -0.00008 -0.90773 D28 0.03622 0.00000 0.00000 -0.00003 -0.00003 0.03619 D29 2.71103 0.00000 0.00000 -0.00018 -0.00018 2.71084 D30 -1.95612 0.00000 0.00000 -0.00008 -0.00008 -1.95620 D31 1.01698 0.00000 0.00000 -0.00008 -0.00008 1.01690 D32 -3.13474 0.00000 0.00000 -0.00007 -0.00007 -3.13481 D33 -1.10280 0.00000 0.00000 -0.00008 -0.00008 -1.10289 D34 -1.31384 0.00000 0.00000 -0.00007 -0.00007 -1.31390 D35 0.81763 0.00000 0.00000 -0.00005 -0.00005 0.81758 D36 2.84956 0.00000 0.00000 -0.00006 -0.00006 2.84950 D37 3.02760 0.00000 0.00000 -0.00007 -0.00007 3.02754 D38 -1.12412 0.00000 0.00000 -0.00005 -0.00005 -1.12417 D39 0.90782 0.00000 0.00000 -0.00006 -0.00006 0.90775 D40 -1.80814 0.00000 0.00000 -0.00005 -0.00005 -1.80819 D41 1.16001 0.00000 0.00000 -0.00004 -0.00004 1.15997 D42 -0.01379 0.00000 0.00000 -0.00010 -0.00010 -0.01389 D43 2.95437 0.00000 0.00000 -0.00009 -0.00009 2.95427 D44 2.69896 0.00000 0.00000 0.00006 0.00006 2.69902 D45 -0.61607 0.00000 0.00000 0.00007 0.00007 -0.61601 D46 -1.17333 0.00000 0.00000 -0.00001 -0.00001 -1.17334 D47 0.98945 0.00000 0.00000 -0.00002 -0.00002 0.98944 D48 2.99467 0.00000 0.00000 -0.00003 -0.00003 2.99464 D49 -2.95959 0.00000 0.00000 0.00003 0.00003 -2.95956 D50 -0.79681 0.00000 0.00000 0.00002 0.00002 -0.79679 D51 1.20841 0.00000 0.00000 0.00001 0.00001 1.20842 D52 0.58693 0.00000 0.00000 -0.00013 -0.00013 0.58680 D53 2.74971 0.00000 0.00000 -0.00014 -0.00014 2.74957 D54 -1.52826 0.00000 0.00000 -0.00015 -0.00015 -1.52842 D55 -2.96993 0.00000 0.00000 -0.00004 -0.00004 -2.96997 D56 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.97001 0.00000 0.00000 -0.00004 -0.00004 2.96997 D59 -1.15994 0.00000 0.00000 -0.00005 -0.00005 -1.15999 D60 -2.95421 0.00000 0.00000 -0.00007 -0.00007 -2.95428 D61 0.61594 0.00000 0.00000 0.00009 0.00009 0.61603 D62 1.80822 0.00000 0.00000 -0.00006 -0.00006 1.80816 D63 0.01395 0.00000 0.00000 -0.00008 -0.00008 0.01387 D64 -2.69908 0.00000 0.00000 0.00007 0.00007 -2.69900 D65 1.17332 0.00000 0.00000 -0.00001 -0.00001 1.17331 D66 -0.98946 0.00000 0.00000 -0.00001 -0.00001 -0.98947 D67 -2.99466 0.00000 0.00000 -0.00001 -0.00001 -2.99467 D68 -0.58670 0.00000 0.00000 -0.00015 -0.00015 -0.58686 D69 -2.74948 0.00000 0.00000 -0.00015 -0.00015 -2.74963 D70 1.52850 0.00000 0.00000 -0.00015 -0.00015 1.52835 D71 2.95954 0.00000 0.00000 -0.00001 -0.00001 2.95953 D72 0.79676 0.00000 0.00000 -0.00001 -0.00001 0.79675 D73 -1.20844 0.00000 0.00000 -0.00001 -0.00001 -1.20845 D74 -0.00013 0.00000 0.00000 0.00017 0.00017 0.00004 D75 2.15605 0.00000 0.00000 0.00016 0.00016 2.15620 D76 -2.09905 0.00000 0.00000 0.00018 0.00018 -2.09888 D77 -2.15632 0.00000 0.00000 0.00019 0.00019 -2.15613 D78 -0.00014 0.00000 0.00000 0.00018 0.00018 0.00004 D79 2.02795 0.00000 0.00000 0.00020 0.00020 2.02815 D80 2.09877 0.00000 0.00000 0.00019 0.00019 2.09896 D81 -2.02824 0.00000 0.00000 0.00018 0.00018 -2.02806 D82 -0.00015 0.00000 0.00000 0.00020 0.00020 0.00004 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.034979D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4523 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4124 -DE/DX = 0.0 ! ! R8 R(2,10) 2.1443 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0734 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4124 -DE/DX = 0.0 ! ! R11 R(3,16) 2.1446 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3907 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5074 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0853 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4063 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3907 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R20 R(16,19) 1.5074 -DE/DX = 0.0 ! ! R21 R(18,19) 1.541 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1086 -DE/DX = 0.0 ! ! R23 R(18,21) 1.1101 -DE/DX = 0.0 ! ! R24 R(19,22) 1.1086 -DE/DX = 0.0 ! ! R25 R(19,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.9058 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.741 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7367 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2045 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.203 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6731 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8473 -DE/DX = 0.0 ! ! A8 A(3,2,8) 109.203 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.769 -DE/DX = 0.0 ! ! A10 A(5,2,8) 111.2056 -DE/DX = 0.0 ! ! A11 A(5,2,10) 87.8325 -DE/DX = 0.0 ! ! A12 A(8,2,10) 102.635 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8509 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.205 -DE/DX = 0.0 ! ! A15 A(2,3,16) 107.7657 -DE/DX = 0.0 ! ! A16 A(6,3,9) 111.2091 -DE/DX = 0.0 ! ! A17 A(6,3,16) 87.8244 -DE/DX = 0.0 ! ! A18 A(9,3,16) 102.6301 -DE/DX = 0.0 ! ! A19 A(1,8,2) 107.4033 -DE/DX = 0.0 ! ! A20 A(1,9,3) 107.4021 -DE/DX = 0.0 ! ! A21 A(2,10,11) 98.0286 -DE/DX = 0.0 ! ! A22 A(2,10,12) 95.6317 -DE/DX = 0.0 ! ! A23 A(2,10,18) 97.2395 -DE/DX = 0.0 ! ! A24 A(11,10,12) 120.6832 -DE/DX = 0.0 ! ! A25 A(11,10,18) 114.8031 -DE/DX = 0.0 ! ! A26 A(12,10,18) 120.1851 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.154 -DE/DX = 0.0 ! ! A28 A(10,12,14) 117.9428 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1488 -DE/DX = 0.0 ! ! A30 A(12,14,15) 120.1482 -DE/DX = 0.0 ! ! A31 A(12,14,16) 117.9436 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.1539 -DE/DX = 0.0 ! ! A33 A(3,16,14) 95.6225 -DE/DX = 0.0 ! ! A34 A(3,16,17) 98.0289 -DE/DX = 0.0 ! ! A35 A(3,16,19) 97.2339 -DE/DX = 0.0 ! ! A36 A(14,16,17) 120.6853 -DE/DX = 0.0 ! ! A37 A(14,16,19) 120.1882 -DE/DX = 0.0 ! ! A38 A(17,16,19) 114.8039 -DE/DX = 0.0 ! ! A39 A(10,18,19) 112.8073 -DE/DX = 0.0 ! ! A40 A(10,18,20) 109.9058 -DE/DX = 0.0 ! ! A41 A(10,18,21) 107.9308 -DE/DX = 0.0 ! ! A42 A(19,18,20) 110.5893 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.5653 -DE/DX = 0.0 ! ! A44 A(20,18,21) 105.7651 -DE/DX = 0.0 ! ! A45 A(16,19,18) 112.8079 -DE/DX = 0.0 ! ! A46 A(16,19,22) 109.9051 -DE/DX = 0.0 ! ! A47 A(16,19,23) 107.9315 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.5893 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.5651 -DE/DX = 0.0 ! ! A50 A(22,19,23) 105.7646 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -113.8273 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 119.5002 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 3.2831 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 113.8301 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -119.5012 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -3.2831 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0195 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 145.7013 -DE/DX = 0.0 ! ! D9 D(5,2,3,16) -103.521 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -145.7209 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 110.7776 -DE/DX = 0.0 ! ! D13 D(10,2,3,6) 103.4951 -DE/DX = 0.0 ! ! D14 D(10,2,3,9) -110.7842 -DE/DX = 0.0 ! ! D15 D(10,2,3,16) -0.0065 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -2.0752 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -155.3149 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) 112.083 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 179.6188 -DE/DX = 0.0 ! ! D20 D(3,2,10,12) -58.2574 -DE/DX = 0.0 ! ! D21 D(3,2,10,18) 63.197 -DE/DX = 0.0 ! ! D22 D(5,2,10,11) -46.8349 -DE/DX = 0.0 ! ! D23 D(5,2,10,12) 75.2889 -DE/DX = 0.0 ! ! D24 D(5,2,10,18) -163.2567 -DE/DX = 0.0 ! ! D25 D(8,2,10,11) 64.4173 -DE/DX = 0.0 ! ! D26 D(8,2,10,12) -173.4589 -DE/DX = 0.0 ! ! D27 D(8,2,10,18) -52.0045 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) 2.0753 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) 155.3303 -DE/DX = 0.0 ! ! D30 D(16,3,9,1) -112.0776 -DE/DX = 0.0 ! ! D31 D(2,3,16,14) 58.2687 -DE/DX = 0.0 ! ! D32 D(2,3,16,17) -179.6074 -DE/DX = 0.0 ! ! D33 D(2,3,16,19) -63.186 -DE/DX = 0.0 ! ! D34 D(6,3,16,14) -75.2774 -DE/DX = 0.0 ! ! D35 D(6,3,16,17) 46.8465 -DE/DX = 0.0 ! ! D36 D(6,3,16,19) 163.2679 -DE/DX = 0.0 ! ! D37 D(9,3,16,14) 173.4688 -DE/DX = 0.0 ! ! D38 D(9,3,16,17) -64.4072 -DE/DX = 0.0 ! ! D39 D(9,3,16,19) 52.0142 -DE/DX = 0.0 ! ! D40 D(2,10,12,13) -103.599 -DE/DX = 0.0 ! ! D41 D(2,10,12,14) 66.4638 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -0.79 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 169.2728 -DE/DX = 0.0 ! ! D44 D(18,10,12,13) 154.6388 -DE/DX = 0.0 ! ! D45 D(18,10,12,14) -35.2984 -DE/DX = 0.0 ! ! D46 D(2,10,18,19) -67.2266 -DE/DX = 0.0 ! ! D47 D(2,10,18,20) 56.6914 -DE/DX = 0.0 ! ! D48 D(2,10,18,21) 171.5818 -DE/DX = 0.0 ! ! D49 D(11,10,18,19) -169.5718 -DE/DX = 0.0 ! ! D50 D(11,10,18,20) -45.6538 -DE/DX = 0.0 ! ! D51 D(11,10,18,21) 69.2366 -DE/DX = 0.0 ! ! D52 D(12,10,18,19) 33.6286 -DE/DX = 0.0 ! ! D53 D(12,10,18,20) 157.5467 -DE/DX = 0.0 ! ! D54 D(12,10,18,21) -87.563 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -170.1647 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0025 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0019 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 170.1691 -DE/DX = 0.0 ! ! D59 D(12,14,16,3) -66.4598 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -169.2639 -DE/DX = 0.0 ! ! D61 D(12,14,16,19) 35.2909 -DE/DX = 0.0 ! ! D62 D(15,14,16,3) 103.6035 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 0.7995 -DE/DX = 0.0 ! ! D64 D(15,14,16,19) -154.6458 -DE/DX = 0.0 ! ! D65 D(3,16,19,18) 67.2261 -DE/DX = 0.0 ! ! D66 D(3,16,19,22) -56.6919 -DE/DX = 0.0 ! ! D67 D(3,16,19,23) -171.5816 -DE/DX = 0.0 ! ! D68 D(14,16,19,18) -33.6156 -DE/DX = 0.0 ! ! D69 D(14,16,19,22) -157.5336 -DE/DX = 0.0 ! ! D70 D(14,16,19,23) 87.5766 -DE/DX = 0.0 ! ! D71 D(17,16,19,18) 169.5691 -DE/DX = 0.0 ! ! D72 D(17,16,19,22) 45.651 -DE/DX = 0.0 ! ! D73 D(17,16,19,23) -69.2387 -DE/DX = 0.0 ! ! D74 D(10,18,19,16) -0.0076 -DE/DX = 0.0 ! ! D75 D(10,18,19,22) 123.5324 -DE/DX = 0.0 ! ! D76 D(10,18,19,23) -120.2669 -DE/DX = 0.0 ! ! D77 D(20,18,19,16) -123.548 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) -0.008 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) 116.1927 -DE/DX = 0.0 ! ! D80 D(21,18,19,16) 120.2505 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) -116.2095 -DE/DX = 0.0 ! ! D82 D(21,18,19,23) -0.0087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435809 1.096384 -0.373393 2 6 0 0.433356 0.398124 -1.535200 3 6 0 0.431741 1.798996 -1.535157 4 1 0 -1.410215 1.096431 0.723893 5 1 0 0.773814 -0.317599 -2.259138 6 1 0 0.770771 2.515589 -2.258886 7 1 0 -2.434556 1.095266 -0.830015 8 8 0 -0.714550 -0.067775 -0.856913 9 8 0 -0.717210 2.262246 -0.856860 10 6 0 2.028896 -0.254474 -0.259900 11 1 0 1.881690 -1.328494 -0.369451 12 6 0 3.038243 0.398440 -0.959127 13 1 0 3.707916 -0.145810 -1.617389 14 6 0 3.036653 1.804754 -0.958901 15 1 0 3.705076 2.350721 -1.617015 16 6 0 2.025882 2.455166 -0.259433 17 1 0 1.876131 3.528854 -0.368723 18 6 0 1.496611 0.329053 1.024055 19 6 0 1.494803 1.870018 1.024272 20 1 0 0.478520 -0.062025 1.222870 21 1 0 2.130193 -0.042082 1.856652 22 1 0 0.475768 2.258652 1.223054 23 1 0 2.127387 2.242401 1.857072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308926 0.000000 3 C 2.308918 1.400873 0.000000 4 H 1.097585 2.998315 2.998284 0.000000 5 H 3.230761 1.073432 2.262993 3.958275 0.000000 6 H 3.230824 2.263013 1.073421 3.958243 2.833190 7 H 1.098180 3.034504 3.034488 1.861157 3.785792 8 O 1.452333 1.412382 2.293214 2.082853 2.060066 9 O 1.452363 2.293229 1.412365 2.082825 3.293195 10 C 3.720468 2.144300 2.897227 3.823647 2.361391 11 H 4.109239 2.537292 3.639013 4.232292 2.412512 12 C 4.565890 2.667826 3.014502 4.807134 2.707467 13 H 5.435851 3.320446 3.810821 5.763682 3.008373 14 C 4.565909 3.014611 2.667896 4.807094 3.363842 15 H 5.435868 3.810968 3.320516 5.763619 4.015539 16 C 3.720562 2.897437 2.144602 3.823592 3.640703 17 H 4.109243 3.639195 2.537566 4.232088 4.425378 18 C 3.337775 2.772196 3.137554 3.021358 3.423441 19 C 3.337734 3.137521 2.772332 3.021224 4.010770 20 H 2.748567 2.796556 3.327506 2.271193 3.503840 21 H 4.357244 3.818075 4.216477 3.887653 4.342281 22 H 2.748388 3.327361 2.796596 2.270870 4.341838 23 H 4.357143 4.216469 3.818251 3.887412 5.032787 6 7 8 9 10 6 H 0.000000 7 H 3.785909 0.000000 8 O 3.293248 2.076490 0.000000 9 O 2.060084 2.076497 2.330023 0.000000 10 C 3.640340 4.697790 2.813855 3.772444 0.000000 11 H 4.425052 4.971590 2.927027 4.459289 1.089583 12 C 3.363499 5.518493 3.783023 4.193765 1.390682 13 H 4.015145 6.315868 4.488053 5.094985 2.161872 14 C 2.707299 5.518524 4.193839 3.783014 2.396788 15 H 3.008210 6.315902 5.095093 4.488015 3.382067 16 C 2.361519 4.697914 3.772557 2.814017 2.709641 17 H 2.412725 4.971636 4.459339 2.927113 3.787974 18 C 4.010672 4.413471 2.929974 3.489423 1.507439 19 C 3.423465 4.413443 3.489290 2.930103 2.539255 20 H 4.341904 3.746955 2.397696 3.340252 2.153905 21 H 5.032630 5.417442 3.931496 4.558594 2.129592 22 H 3.503848 3.746804 3.339968 2.397760 3.305626 23 H 4.342367 5.417350 4.558425 3.931609 3.275004 11 12 13 14 15 11 H 0.000000 12 C 2.160471 0.000000 13 H 2.508225 1.085346 0.000000 14 C 3.390963 1.406315 2.165387 0.000000 15 H 4.291594 2.165383 2.496533 1.085350 0.000000 16 C 3.788004 2.396783 3.382064 1.390665 2.161858 17 H 4.857351 3.390955 4.291592 2.160473 2.508240 18 C 2.199456 2.512859 3.477440 2.912308 3.992457 19 C 3.510359 2.912323 3.992468 2.512874 3.477467 20 H 2.471500 3.394897 4.301521 3.845651 4.929194 21 H 2.583049 2.991192 3.816926 3.487092 4.502458 22 H 4.168969 3.845593 4.929131 3.394861 4.301500 23 H 4.215336 3.487238 4.502610 2.991321 3.817082 16 17 18 19 20 16 C 0.000000 17 H 1.089576 0.000000 18 C 2.539257 3.510355 0.000000 19 C 1.507429 2.199451 1.540966 0.000000 20 H 3.305723 4.169041 1.108593 2.192046 0.000000 21 H 3.274896 4.215261 1.110129 2.180069 1.769209 22 H 2.153889 2.471474 2.192047 1.108595 2.320679 23 H 2.129592 2.583070 2.180068 1.110129 2.903680 21 22 23 21 H 0.000000 22 H 2.903781 0.000000 23 H 2.284485 1.769206 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 -2.361301 0.000081 0.359089 2 6 0 -0.628209 -0.700496 -0.996169 3 6 0 -0.628200 0.700377 -0.996288 4 1 0 -2.218264 0.000224 1.447313 5 1 0 -0.368115 -1.416699 -1.752251 6 1 0 -0.367857 1.416491 -1.752353 7 1 0 -3.403231 0.000078 0.012128 8 8 0 -1.697351 -1.164975 -0.198661 9 8 0 -1.697311 1.165047 -0.198881 10 6 0 1.094059 -1.354811 0.100958 11 1 0 0.934726 -2.428671 0.008070 12 6 0 2.023411 -0.703158 -0.702566 13 1 0 2.618058 -1.248265 -1.428671 14 6 0 2.023470 0.703157 -0.702507 15 1 0 2.618145 1.248268 -1.428593 16 6 0 1.094227 1.354831 0.101096 17 1 0 0.934861 2.428680 0.008227 18 6 0 0.703105 -0.770515 1.434421 19 6 0 0.703103 0.770451 1.434462 20 1 0 -0.288265 -1.160381 1.741288 21 1 0 1.421837 -1.142295 2.194414 22 1 0 -0.288314 1.160298 1.741211 23 1 0 1.421719 1.142190 2.194586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000381 1.0978249 1.0232033 ********************************************************************** 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 -- -1.16991 -1.08389 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993092 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876211 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823258 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823251 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871844 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425858 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425834 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080763 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870182 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201410 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857863 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201336 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857868 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080826 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870176 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258261 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.258249 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857452 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862204 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857457 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862205 Mulliken charges: 1 1 C 0.208684 2 C 0.006916 3 C 0.006908 4 H 0.123789 5 H 0.176742 6 H 0.176749 7 H 0.128156 8 O -0.425858 9 O -0.425834 10 C -0.080763 11 H 0.129818 12 C -0.201410 13 H 0.142137 14 C -0.201336 15 H 0.142132 16 C -0.080826 17 H 0.129824 18 C -0.258261 19 C -0.258249 20 H 0.142548 21 H 0.137796 22 H 0.142543 23 H 0.137795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460630 2 C 0.183658 3 C 0.183657 8 O -0.425858 9 O -0.425834 10 C 0.049055 12 C -0.059273 14 C -0.059204 16 C 0.048998 18 C 0.022082 19 C 0.022089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833664443139D+02 E-N=-6.904665796131D+02 KE=-3.754912924302D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C9H12O2|JB2813|12-Jun-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.4358089654,1.0963836224,-0.3 733929293|C,0.4333562006,0.3981241873,-1.5352001499|C,0.4317409452,1.7 989958008,-1.5351568932|H,-1.41021528,1.0964306837,0.7238932261|H,0.77 38142123,-0.3175988657,-2.2591377885|H,0.7707707252,2.5155894632,-2.25 88860842|H,-2.4345557682,1.095266168,-0.8300146846|O,-0.7145499166,-0. 0677754172,-0.8569130475|O,-0.7172099831,2.2622456497,-0.8568595425|C, 2.0288963946,-0.254473598,-0.2598997019|H,1.8816896671,-1.3284935964,- 0.3694506457|C,3.0382434721,0.3984399526,-0.9591274001|H,3.7079160005, -0.1458096159,-1.61738855|C,3.0366526497,1.8047540591,-0.9589008526|H, 3.7050758732,2.3507214002,-1.6170149289|C,2.0258821896,2.4551661292,-0 .2594325118|H,1.8761308905,3.5288543052,-0.3687227896|C,1.4966109454,0 .3290531791,1.0240550287|C,1.4948031837,1.8700180337,1.0242722682|H,0. 4785201813,-0.0620253636,1.2228697043|H,2.1301933843,-0.042081795,1.85 6652041|H,0.4757678839,2.2586517222,1.2230544353|H,2.1273873141,2.2424 012657,1.8570717967||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|R MSD=5.675e-009|RMSF=5.331e-006|Dipole=-0.036382,-0.0000339,0.0889672|P G=C01 [X(C9H12O2)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 17 minutes 51.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 12 14:18:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\exo_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4358089654,1.0963836224,-0.3733929293 C,0,0.4333562006,0.3981241873,-1.5352001499 C,0,0.4317409452,1.7989958008,-1.5351568932 H,0,-1.41021528,1.0964306837,0.7238932261 H,0,0.7738142123,-0.3175988657,-2.2591377885 H,0,0.7707707252,2.5155894632,-2.2588860842 H,0,-2.4345557682,1.095266168,-0.8300146846 O,0,-0.7145499166,-0.0677754172,-0.8569130475 O,0,-0.7172099831,2.2622456497,-0.8568595425 C,0,2.0288963946,-0.254473598,-0.2598997019 H,0,1.8816896671,-1.3284935964,-0.3694506457 C,0,3.0382434721,0.3984399526,-0.9591274001 H,0,3.7079160005,-0.1458096159,-1.61738855 C,0,3.0366526497,1.8047540591,-0.9589008526 H,0,3.7050758732,2.3507214002,-1.6170149289 C,0,2.0258821896,2.4551661292,-0.2594325118 H,0,1.8761308905,3.5288543052,-0.3687227896 C,0,1.4966109454,0.3290531791,1.0240550287 C,0,1.4948031837,1.8700180337,1.0242722682 H,0,0.4785201813,-0.0620253636,1.2228697043 H,0,2.1301933843,-0.042081795,1.856652041 H,0,0.4757678839,2.2586517222,1.2230544353 H,0,2.1273873141,2.2424012657,1.8570717967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4523 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1443 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.1446 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4063 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3907 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.5074 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.541 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9058 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.741 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7367 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2045 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.203 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6731 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8473 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 109.203 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.769 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 111.2056 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 87.8325 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 102.635 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8509 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.205 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 107.7657 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 111.2091 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 87.8244 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 102.6301 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 107.4033 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 107.4021 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 98.0286 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 95.6317 calculate D2E/DX2 analytically ! ! A23 A(2,10,18) 97.2395 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 120.6832 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 114.8031 calculate D2E/DX2 analytically ! ! A26 A(12,10,18) 120.1851 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.154 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 117.9428 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1488 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.1482 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 117.9436 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.1539 calculate D2E/DX2 analytically ! ! A33 A(3,16,14) 95.6225 calculate D2E/DX2 analytically ! ! A34 A(3,16,17) 98.0289 calculate D2E/DX2 analytically ! ! A35 A(3,16,19) 97.2339 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 120.6853 calculate D2E/DX2 analytically ! ! A37 A(14,16,19) 120.1882 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 114.8039 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 112.8073 calculate D2E/DX2 analytically ! ! A40 A(10,18,20) 109.9058 calculate D2E/DX2 analytically ! ! A41 A(10,18,21) 107.9308 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 110.5893 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.5653 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 105.7651 calculate D2E/DX2 analytically ! ! A45 A(16,19,18) 112.8079 calculate D2E/DX2 analytically ! ! A46 A(16,19,22) 109.9051 calculate D2E/DX2 analytically ! ! A47 A(16,19,23) 107.9315 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 110.5893 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.5651 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 105.7646 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -113.8273 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 119.5002 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 3.2831 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 113.8301 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -119.5012 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -3.2831 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0195 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 145.7013 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,16) -103.521 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -145.7209 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) 110.7776 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,6) 103.4951 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,9) -110.7842 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,16) -0.0065 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -2.0752 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -155.3149 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) 112.083 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) 179.6188 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,12) -58.2574 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,18) 63.197 calculate D2E/DX2 analytically ! ! D22 D(5,2,10,11) -46.8349 calculate D2E/DX2 analytically ! ! D23 D(5,2,10,12) 75.2889 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,18) -163.2567 calculate D2E/DX2 analytically ! ! D25 D(8,2,10,11) 64.4173 calculate D2E/DX2 analytically ! ! D26 D(8,2,10,12) -173.4589 calculate D2E/DX2 analytically ! ! D27 D(8,2,10,18) -52.0045 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,1) 2.0753 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,1) 155.3303 calculate D2E/DX2 analytically ! ! D30 D(16,3,9,1) -112.0776 calculate D2E/DX2 analytically ! ! D31 D(2,3,16,14) 58.2687 calculate D2E/DX2 analytically ! ! D32 D(2,3,16,17) -179.6074 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,19) -63.186 calculate D2E/DX2 analytically ! ! D34 D(6,3,16,14) -75.2774 calculate D2E/DX2 analytically ! ! D35 D(6,3,16,17) 46.8465 calculate D2E/DX2 analytically ! ! D36 D(6,3,16,19) 163.2679 calculate D2E/DX2 analytically ! ! D37 D(9,3,16,14) 173.4688 calculate D2E/DX2 analytically ! ! D38 D(9,3,16,17) -64.4072 calculate D2E/DX2 analytically ! ! D39 D(9,3,16,19) 52.0142 calculate D2E/DX2 analytically ! ! D40 D(2,10,12,13) -103.599 calculate D2E/DX2 analytically ! ! D41 D(2,10,12,14) 66.4638 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -0.79 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 169.2728 calculate D2E/DX2 analytically ! ! D44 D(18,10,12,13) 154.6388 calculate D2E/DX2 analytically ! ! D45 D(18,10,12,14) -35.2984 calculate D2E/DX2 analytically ! ! D46 D(2,10,18,19) -67.2266 calculate D2E/DX2 analytically ! ! D47 D(2,10,18,20) 56.6914 calculate D2E/DX2 analytically ! ! D48 D(2,10,18,21) 171.5818 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,19) -169.5718 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,20) -45.6538 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,21) 69.2366 calculate D2E/DX2 analytically ! ! D52 D(12,10,18,19) 33.6286 calculate D2E/DX2 analytically ! ! D53 D(12,10,18,20) 157.5467 calculate D2E/DX2 analytically ! ! D54 D(12,10,18,21) -87.563 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -170.1647 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0025 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0019 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 170.1691 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,3) -66.4598 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -169.2639 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,19) 35.2909 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,3) 103.6035 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 0.7995 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,19) -154.6458 calculate D2E/DX2 analytically ! ! D65 D(3,16,19,18) 67.2261 calculate D2E/DX2 analytically ! ! D66 D(3,16,19,22) -56.6919 calculate D2E/DX2 analytically ! ! D67 D(3,16,19,23) -171.5816 calculate D2E/DX2 analytically ! ! D68 D(14,16,19,18) -33.6156 calculate D2E/DX2 analytically ! ! D69 D(14,16,19,22) -157.5336 calculate D2E/DX2 analytically ! ! D70 D(14,16,19,23) 87.5766 calculate D2E/DX2 analytically ! ! D71 D(17,16,19,18) 169.5691 calculate D2E/DX2 analytically ! ! D72 D(17,16,19,22) 45.651 calculate D2E/DX2 analytically ! ! D73 D(17,16,19,23) -69.2387 calculate D2E/DX2 analytically ! ! D74 D(10,18,19,16) -0.0076 calculate D2E/DX2 analytically ! ! D75 D(10,18,19,22) 123.5324 calculate D2E/DX2 analytically ! ! D76 D(10,18,19,23) -120.2669 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,16) -123.548 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) -0.008 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) 116.1927 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,16) 120.2505 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) -116.2095 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) -0.0087 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435809 1.096384 -0.373393 2 6 0 0.433356 0.398124 -1.535200 3 6 0 0.431741 1.798996 -1.535157 4 1 0 -1.410215 1.096431 0.723893 5 1 0 0.773814 -0.317599 -2.259138 6 1 0 0.770771 2.515589 -2.258886 7 1 0 -2.434556 1.095266 -0.830015 8 8 0 -0.714550 -0.067775 -0.856913 9 8 0 -0.717210 2.262246 -0.856860 10 6 0 2.028896 -0.254474 -0.259900 11 1 0 1.881690 -1.328494 -0.369451 12 6 0 3.038243 0.398440 -0.959127 13 1 0 3.707916 -0.145810 -1.617389 14 6 0 3.036653 1.804754 -0.958901 15 1 0 3.705076 2.350721 -1.617015 16 6 0 2.025882 2.455166 -0.259433 17 1 0 1.876131 3.528854 -0.368723 18 6 0 1.496611 0.329053 1.024055 19 6 0 1.494803 1.870018 1.024272 20 1 0 0.478520 -0.062025 1.222870 21 1 0 2.130193 -0.042082 1.856652 22 1 0 0.475768 2.258652 1.223054 23 1 0 2.127387 2.242401 1.857072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308926 0.000000 3 C 2.308918 1.400873 0.000000 4 H 1.097585 2.998315 2.998284 0.000000 5 H 3.230761 1.073432 2.262993 3.958275 0.000000 6 H 3.230824 2.263013 1.073421 3.958243 2.833190 7 H 1.098180 3.034504 3.034488 1.861157 3.785792 8 O 1.452333 1.412382 2.293214 2.082853 2.060066 9 O 1.452363 2.293229 1.412365 2.082825 3.293195 10 C 3.720468 2.144300 2.897227 3.823647 2.361391 11 H 4.109239 2.537292 3.639013 4.232292 2.412512 12 C 4.565890 2.667826 3.014502 4.807134 2.707467 13 H 5.435851 3.320446 3.810821 5.763682 3.008373 14 C 4.565909 3.014611 2.667896 4.807094 3.363842 15 H 5.435868 3.810968 3.320516 5.763619 4.015539 16 C 3.720562 2.897437 2.144602 3.823592 3.640703 17 H 4.109243 3.639195 2.537566 4.232088 4.425378 18 C 3.337775 2.772196 3.137554 3.021358 3.423441 19 C 3.337734 3.137521 2.772332 3.021224 4.010770 20 H 2.748567 2.796556 3.327506 2.271193 3.503840 21 H 4.357244 3.818075 4.216477 3.887653 4.342281 22 H 2.748388 3.327361 2.796596 2.270870 4.341838 23 H 4.357143 4.216469 3.818251 3.887412 5.032787 6 7 8 9 10 6 H 0.000000 7 H 3.785909 0.000000 8 O 3.293248 2.076490 0.000000 9 O 2.060084 2.076497 2.330023 0.000000 10 C 3.640340 4.697790 2.813855 3.772444 0.000000 11 H 4.425052 4.971590 2.927027 4.459289 1.089583 12 C 3.363499 5.518493 3.783023 4.193765 1.390682 13 H 4.015145 6.315868 4.488053 5.094985 2.161872 14 C 2.707299 5.518524 4.193839 3.783014 2.396788 15 H 3.008210 6.315902 5.095093 4.488015 3.382067 16 C 2.361519 4.697914 3.772557 2.814017 2.709641 17 H 2.412725 4.971636 4.459339 2.927113 3.787974 18 C 4.010672 4.413471 2.929974 3.489423 1.507439 19 C 3.423465 4.413443 3.489290 2.930103 2.539255 20 H 4.341904 3.746955 2.397696 3.340252 2.153905 21 H 5.032630 5.417442 3.931496 4.558594 2.129592 22 H 3.503848 3.746804 3.339968 2.397760 3.305626 23 H 4.342367 5.417350 4.558425 3.931609 3.275004 11 12 13 14 15 11 H 0.000000 12 C 2.160471 0.000000 13 H 2.508225 1.085346 0.000000 14 C 3.390963 1.406315 2.165387 0.000000 15 H 4.291594 2.165383 2.496533 1.085350 0.000000 16 C 3.788004 2.396783 3.382064 1.390665 2.161858 17 H 4.857351 3.390955 4.291592 2.160473 2.508240 18 C 2.199456 2.512859 3.477440 2.912308 3.992457 19 C 3.510359 2.912323 3.992468 2.512874 3.477467 20 H 2.471500 3.394897 4.301521 3.845651 4.929194 21 H 2.583049 2.991192 3.816926 3.487092 4.502458 22 H 4.168969 3.845593 4.929131 3.394861 4.301500 23 H 4.215336 3.487238 4.502610 2.991321 3.817082 16 17 18 19 20 16 C 0.000000 17 H 1.089576 0.000000 18 C 2.539257 3.510355 0.000000 19 C 1.507429 2.199451 1.540966 0.000000 20 H 3.305723 4.169041 1.108593 2.192046 0.000000 21 H 3.274896 4.215261 1.110129 2.180069 1.769209 22 H 2.153889 2.471474 2.192047 1.108595 2.320679 23 H 2.129592 2.583070 2.180068 1.110129 2.903680 21 22 23 21 H 0.000000 22 H 2.903781 0.000000 23 H 2.284485 1.769206 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 -2.361301 0.000081 0.359089 2 6 0 -0.628209 -0.700496 -0.996169 3 6 0 -0.628200 0.700377 -0.996288 4 1 0 -2.218264 0.000224 1.447313 5 1 0 -0.368115 -1.416699 -1.752251 6 1 0 -0.367857 1.416491 -1.752353 7 1 0 -3.403231 0.000078 0.012128 8 8 0 -1.697351 -1.164975 -0.198661 9 8 0 -1.697311 1.165047 -0.198881 10 6 0 1.094059 -1.354811 0.100958 11 1 0 0.934726 -2.428671 0.008070 12 6 0 2.023411 -0.703158 -0.702566 13 1 0 2.618058 -1.248265 -1.428671 14 6 0 2.023470 0.703157 -0.702507 15 1 0 2.618145 1.248268 -1.428593 16 6 0 1.094227 1.354831 0.101096 17 1 0 0.934861 2.428680 0.008227 18 6 0 0.703105 -0.770515 1.434421 19 6 0 0.703103 0.770451 1.434462 20 1 0 -0.288265 -1.160381 1.741288 21 1 0 1.421837 -1.142295 2.194414 22 1 0 -0.288314 1.160298 1.741211 23 1 0 1.421719 1.142190 2.194586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000381 1.0978249 1.0232033 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 383.3664443139 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\jb2813\Computational Final\Exercise 2\exo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543300457764E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.21D-09 Max=7.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16991 -1.08389 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80575 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993092 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876211 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823258 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823251 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871844 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425858 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425834 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080763 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870182 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201410 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857863 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201336 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857868 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080826 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870176 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258261 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.258249 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857452 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862204 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857457 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862205 Mulliken charges: 1 1 C 0.208684 2 C 0.006916 3 C 0.006908 4 H 0.123789 5 H 0.176742 6 H 0.176749 7 H 0.128156 8 O -0.425858 9 O -0.425834 10 C -0.080763 11 H 0.129818 12 C -0.201410 13 H 0.142137 14 C -0.201336 15 H 0.142132 16 C -0.080826 17 H 0.129824 18 C -0.258261 19 C -0.258249 20 H 0.142548 21 H 0.137796 22 H 0.142543 23 H 0.137795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460630 2 C 0.183658 3 C 0.183657 8 O -0.425858 9 O -0.425834 10 C 0.049055 12 C -0.059273 14 C -0.059204 16 C 0.048998 18 C 0.022082 19 C 0.022089 APT charges: 1 1 C 0.403179 2 C 0.173724 3 C 0.173939 4 H 0.065654 5 H 0.142964 6 H 0.142934 7 H 0.102923 8 O -0.611866 9 O -0.611990 10 C -0.040462 11 H 0.120361 12 C -0.239865 13 H 0.168972 14 C -0.239685 15 H 0.168957 16 C -0.040572 17 H 0.120345 18 C -0.258918 19 C -0.258916 20 H 0.127617 21 H 0.131500 22 H 0.127604 23 H 0.131505 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571756 2 C 0.316688 3 C 0.316873 8 O -0.611866 9 O -0.611990 10 C 0.079899 12 C -0.070893 14 C -0.070727 16 C 0.079772 18 C 0.000199 19 C 0.000192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833664443139D+02 E-N=-6.904665796090D+02 KE=-3.754912924502D+01 Exact polarizability: 101.006 -0.003 86.915 -7.299 0.002 62.030 Approx polarizability: 81.519 -0.003 83.841 -10.162 0.002 46.268 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 --- -959.5240 -2.7970 -2.1688 -0.7005 -0.0081 0.9934 Low frequencies --- 2.8583 90.7218 111.7403 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9850680 7.8777764 13.0217731 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 -- -959.5240 90.7218 111.7403 Red. masses -- 6.6448 4.4320 5.2247 Frc consts -- 3.6045 0.0215 0.0384 IR Inten -- 15.8111 0.2247 0.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.18 0.00 0.00 0.02 0.00 2 6 0.26 -0.14 0.19 -0.05 -0.04 0.05 0.05 -0.11 0.10 3 6 0.26 0.14 0.19 0.05 -0.04 -0.05 -0.05 -0.11 -0.10 4 1 0.01 0.00 -0.01 0.00 0.32 0.00 0.00 0.21 0.00 5 1 -0.30 0.13 -0.28 -0.03 -0.16 0.18 -0.21 -0.12 -0.01 6 1 -0.30 -0.13 -0.28 0.03 -0.16 -0.18 0.21 -0.12 0.01 7 1 0.02 0.00 -0.01 0.00 0.13 0.00 0.00 -0.05 0.00 8 8 0.00 0.01 -0.01 -0.01 0.09 0.17 0.03 -0.03 0.18 9 8 0.00 -0.01 -0.01 0.01 0.09 -0.17 -0.03 -0.03 -0.18 10 6 -0.31 0.07 -0.12 0.20 -0.07 -0.01 -0.23 0.09 -0.19 11 1 -0.01 0.02 -0.02 0.29 -0.07 -0.07 -0.23 0.09 -0.21 12 6 0.04 0.11 -0.05 0.08 0.07 -0.02 -0.09 0.06 -0.09 13 1 0.15 -0.05 0.16 0.13 0.17 -0.05 -0.15 0.07 -0.14 14 6 0.04 -0.11 -0.05 -0.08 0.07 0.02 0.09 0.06 0.09 15 1 0.15 0.05 0.16 -0.13 0.17 0.05 0.15 0.07 0.14 16 6 -0.31 -0.07 -0.12 -0.20 -0.07 0.01 0.23 0.09 0.19 17 1 -0.01 -0.02 -0.02 -0.29 -0.07 0.07 0.23 0.09 0.21 18 6 0.01 0.00 0.02 0.08 -0.15 -0.02 0.00 -0.01 -0.06 19 6 0.01 0.00 0.02 -0.08 -0.15 0.02 0.00 -0.01 0.06 20 1 0.01 0.01 0.07 0.10 -0.26 -0.08 0.06 -0.03 0.09 21 1 0.04 -0.02 -0.04 0.07 -0.10 0.02 0.15 -0.07 -0.23 22 1 0.01 -0.01 0.07 -0.10 -0.26 0.08 -0.06 -0.03 -0.09 23 1 0.04 0.02 -0.04 -0.07 -0.10 -0.02 -0.15 -0.07 0.23 4 5 6 A A A Frequencies -- 166.4449 207.8431 214.5181 Red. masses -- 2.4610 4.3859 1.9826 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9514 9.8739 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.20 0.01 0.00 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 0.08 -0.01 3 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 -0.02 0.08 0.01 4 1 0.65 0.00 0.15 -0.27 0.00 0.05 0.00 -0.01 0.00 5 1 -0.01 0.00 -0.07 -0.09 -0.01 -0.05 0.04 0.11 -0.03 6 1 0.00 0.00 -0.07 -0.09 0.01 -0.05 -0.04 0.11 0.03 7 1 0.09 0.00 0.61 0.09 0.00 -0.25 0.00 -0.06 0.00 8 8 0.01 0.00 -0.07 0.15 -0.01 0.19 0.06 0.02 0.00 9 8 0.01 0.00 -0.07 0.15 0.01 0.19 -0.06 0.02 0.00 10 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.01 -0.03 0.01 11 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 -0.10 -0.02 0.01 12 6 -0.01 0.00 0.04 0.07 0.00 0.03 -0.03 -0.06 -0.02 13 1 0.02 0.00 0.06 0.17 0.00 0.11 -0.08 -0.07 -0.06 14 6 -0.01 0.00 0.04 0.07 0.00 0.03 0.03 -0.06 0.02 15 1 0.02 0.00 0.06 0.17 0.00 0.11 0.08 -0.07 0.06 16 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 0.01 -0.03 -0.01 17 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 0.10 -0.02 -0.01 18 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 0.15 -0.01 0.05 19 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 -0.15 -0.01 -0.05 20 1 -0.07 -0.02 -0.02 -0.24 -0.01 -0.27 0.30 -0.17 0.29 21 1 -0.08 0.01 0.00 -0.32 0.00 -0.03 0.41 0.19 -0.09 22 1 -0.07 0.02 -0.01 -0.24 0.01 -0.27 -0.30 -0.17 -0.29 23 1 -0.08 -0.01 0.00 -0.32 0.00 -0.03 -0.41 0.19 0.09 7 8 9 A A A Frequencies -- 226.8037 258.4594 357.8265 Red. masses -- 4.7518 4.7864 2.7922 Frc consts -- 0.1440 0.1884 0.2106 IR Inten -- 0.4108 0.8401 1.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.10 0.00 -0.09 0.01 0.00 0.02 2 6 0.07 0.16 -0.01 0.05 0.00 -0.12 0.11 -0.01 0.13 3 6 -0.07 0.16 0.01 0.05 0.00 -0.12 0.11 0.01 0.13 4 1 0.00 0.08 0.00 -0.09 0.00 -0.07 0.08 0.00 0.01 5 1 0.11 0.22 -0.06 0.02 0.00 -0.13 0.13 0.00 0.13 6 1 -0.11 0.22 0.06 0.02 0.00 -0.13 0.13 0.00 0.13 7 1 0.00 -0.31 0.00 0.16 0.00 -0.28 -0.01 0.00 0.09 8 8 0.25 0.02 0.13 0.19 -0.01 0.04 -0.02 0.01 -0.03 9 8 -0.25 0.02 -0.13 0.19 0.01 0.04 -0.02 -0.01 -0.03 10 6 -0.01 -0.04 0.02 -0.09 -0.01 0.09 0.11 -0.02 0.05 11 1 -0.04 -0.04 0.00 -0.11 -0.01 0.12 0.26 -0.05 0.14 12 6 0.01 -0.07 0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 13 1 0.04 -0.09 0.07 -0.40 0.01 -0.21 -0.18 0.00 -0.23 14 6 -0.01 -0.07 -0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 15 1 -0.04 -0.09 -0.07 -0.40 -0.01 -0.21 -0.18 0.00 -0.23 16 6 0.01 -0.04 -0.02 -0.09 0.01 0.09 0.11 0.02 0.05 17 1 0.04 -0.04 0.00 -0.11 0.01 0.12 0.26 0.05 0.14 18 6 -0.12 -0.04 -0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 19 6 0.12 -0.04 0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 20 1 -0.22 0.09 -0.18 0.02 0.01 0.17 -0.19 0.00 -0.24 21 1 -0.31 -0.18 0.09 0.06 0.00 0.06 -0.30 -0.01 0.15 22 1 0.22 0.09 0.18 0.02 -0.01 0.17 -0.19 0.00 -0.24 23 1 0.30 -0.18 -0.09 0.06 0.00 0.06 -0.30 0.01 0.15 10 11 12 A A A Frequencies -- 452.5206 517.8641 558.1861 Red. masses -- 2.6290 4.4165 4.9167 Frc consts -- 0.3172 0.6978 0.9026 IR Inten -- 1.7749 0.6703 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.10 0.01 0.08 0.12 0.01 0.13 0.23 0.00 0.22 3 6 -0.10 0.01 -0.08 -0.12 0.01 -0.13 -0.23 0.00 -0.22 4 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.04 0.03 0.03 0.16 -0.03 0.16 0.25 -0.05 0.24 6 1 -0.04 0.03 -0.03 -0.16 -0.03 -0.16 -0.25 -0.05 -0.24 7 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 8 -0.02 0.02 -0.03 -0.01 0.01 -0.04 -0.02 0.04 -0.08 9 8 0.02 0.02 0.03 0.01 0.01 0.04 0.02 0.04 0.08 10 6 -0.08 0.02 -0.04 -0.04 0.03 0.13 0.08 -0.05 -0.05 11 1 -0.03 0.01 -0.07 0.09 0.01 0.01 0.11 -0.07 0.11 12 6 0.14 0.00 0.15 -0.16 0.13 0.04 0.03 -0.11 -0.16 13 1 0.42 -0.06 0.43 -0.37 0.06 -0.10 -0.07 0.00 -0.30 14 6 -0.14 0.00 -0.15 0.16 0.13 -0.04 -0.03 -0.11 0.15 15 1 -0.42 -0.06 -0.43 0.37 0.06 0.10 0.07 0.00 0.30 16 6 0.08 0.02 0.04 0.04 0.03 -0.13 -0.08 -0.05 0.05 17 1 0.03 0.01 0.07 -0.09 0.01 -0.01 -0.11 -0.07 -0.11 18 6 0.00 -0.05 0.01 -0.04 -0.17 0.17 0.02 0.09 -0.09 19 6 0.00 -0.05 -0.01 0.04 -0.17 -0.17 -0.02 0.09 0.09 20 1 0.06 -0.08 0.13 -0.06 -0.12 0.17 -0.04 0.10 -0.24 21 1 0.12 -0.05 -0.10 -0.10 -0.14 0.23 -0.10 0.05 -0.01 22 1 -0.06 -0.08 -0.13 0.06 -0.12 -0.17 0.04 0.10 0.24 23 1 -0.12 -0.05 0.10 0.10 -0.14 -0.23 0.10 0.05 0.01 13 14 15 A A A Frequencies -- 571.8403 696.3310 770.5284 Red. masses -- 5.9362 6.8903 5.6677 Frc consts -- 1.1437 1.9684 1.9826 IR Inten -- 1.9406 0.6812 4.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 2 6 -0.07 0.00 -0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 3 6 -0.07 0.00 -0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 4 1 -0.02 0.00 0.01 -0.36 0.00 0.21 0.00 0.09 0.00 5 1 -0.11 -0.03 -0.08 -0.17 -0.31 0.08 -0.14 0.27 0.15 6 1 -0.11 0.03 -0.08 -0.17 0.31 0.08 0.15 0.27 -0.15 7 1 -0.02 0.00 0.01 -0.24 0.00 0.19 0.00 0.13 0.00 8 8 -0.01 0.00 0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 9 8 -0.01 -0.01 0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 10 6 0.03 0.35 0.03 0.00 -0.02 0.01 0.04 0.07 0.02 11 1 -0.02 0.33 0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 12 6 0.15 0.02 -0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 13 1 0.00 -0.19 -0.10 -0.01 0.01 0.00 0.00 -0.03 -0.08 14 6 0.15 -0.02 -0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 15 1 0.00 0.19 -0.11 -0.01 -0.01 0.00 0.00 -0.03 0.08 16 6 0.03 -0.35 0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 17 1 -0.02 -0.33 0.04 0.05 0.03 0.04 0.31 0.13 0.18 18 6 -0.05 0.04 0.19 0.02 0.00 0.01 0.01 -0.02 0.03 19 6 -0.05 -0.04 0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 20 1 -0.09 -0.05 -0.02 -0.02 0.05 -0.04 -0.02 -0.04 -0.07 21 1 -0.16 -0.12 0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 22 1 -0.09 0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 23 1 -0.16 0.12 0.20 -0.03 0.03 0.03 0.09 -0.05 -0.11 16 17 18 A A A Frequencies -- 772.0547 792.4601 829.4628 Red. masses -- 1.2638 1.1543 2.3444 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7452 63.8799 11.0604 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 0.04 0.00 2 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 3 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 4 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 6 1 0.22 0.08 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 7 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 8 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 10 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 11 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 13 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 14 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 15 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 16 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 17 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 18 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 19 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 20 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 21 1 0.30 0.25 -0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 22 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 23 1 0.30 -0.25 -0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 19 20 21 A A A Frequencies -- 858.9193 860.6469 933.3115 Red. masses -- 1.3224 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4880 19.4775 3.0738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.06 0.01 0.02 0.00 0.02 0.01 0.02 -0.02 0.01 3 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 4 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 5 1 -0.41 0.27 -0.40 0.37 -0.17 0.33 0.05 0.01 -0.01 6 1 0.42 0.28 0.41 0.35 0.16 0.32 -0.05 0.01 0.01 7 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 8 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 -0.07 0.01 -0.03 0.03 -0.02 0.01 -0.08 0.01 11 1 0.19 -0.10 0.09 -0.16 0.04 -0.03 -0.43 0.02 -0.30 12 6 -0.04 0.03 0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 13 1 0.02 0.04 0.05 0.28 -0.06 0.28 -0.31 0.08 -0.18 14 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 15 1 -0.01 0.04 -0.04 0.28 0.06 0.28 0.31 0.08 0.18 16 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.01 -0.01 -0.08 -0.01 17 1 -0.20 -0.10 -0.09 -0.16 -0.04 -0.03 0.43 0.02 0.30 18 6 0.00 0.02 -0.01 0.03 0.01 0.00 0.06 0.03 -0.04 19 6 0.00 0.02 0.01 0.03 -0.01 0.00 -0.06 0.03 0.04 20 1 0.00 0.04 -0.01 -0.05 0.12 -0.09 -0.01 0.06 -0.20 21 1 0.00 0.06 0.01 -0.08 -0.13 0.02 -0.07 0.04 0.07 22 1 0.00 0.03 0.00 -0.05 -0.12 -0.09 0.01 0.06 0.20 23 1 -0.01 0.06 -0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 22 23 24 A A A Frequencies -- 945.8604 957.8835 978.2602 Red. masses -- 1.4045 1.4636 2.1221 Frc consts -- 0.7404 0.7912 1.1965 IR Inten -- 0.1629 1.4340 45.9750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 2 6 0.01 0.01 0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 3 6 0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 0.01 0.03 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 5 1 -0.13 0.18 -0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 6 1 -0.13 -0.18 -0.19 0.02 0.03 0.03 -0.43 0.29 0.14 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 8 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 9 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 10 6 0.06 -0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 11 1 -0.41 0.05 -0.32 0.26 -0.02 0.14 0.05 0.00 0.05 12 6 -0.02 -0.01 -0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 13 1 0.25 -0.01 0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 14 6 -0.02 0.01 -0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 15 1 0.25 0.01 0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 16 6 0.06 0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 17 1 -0.41 -0.05 -0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 18 6 -0.03 -0.05 0.05 -0.06 -0.01 -0.02 0.00 0.00 -0.01 19 6 -0.03 0.05 0.05 0.06 -0.01 0.02 0.00 0.00 0.01 20 1 0.02 -0.15 0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 21 1 0.01 0.08 0.08 0.13 -0.03 -0.18 0.03 -0.02 -0.03 22 1 0.02 0.15 0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 23 1 0.01 -0.08 0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 25 26 27 A A A Frequencies -- 986.9418 1001.0041 1008.2489 Red. masses -- 1.4889 2.3659 1.6367 Frc consts -- 0.8545 1.3967 0.9803 IR Inten -- 1.2127 10.6422 2.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 4 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 0.01 0.00 5 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 0.01 0.02 -0.02 6 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 -0.01 0.02 0.02 7 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 0.01 0.00 8 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 9 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.07 0.09 0.06 -0.07 0.01 11 1 0.00 0.00 0.01 -0.33 0.11 0.25 -0.28 0.02 -0.25 12 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.05 13 1 0.00 0.00 0.00 0.01 -0.13 0.14 0.15 0.20 -0.07 14 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.02 0.02 0.05 15 1 0.00 0.00 0.00 0.01 0.13 0.14 -0.15 0.20 0.07 16 6 0.00 0.00 0.00 0.02 -0.07 0.09 -0.06 -0.07 -0.01 17 1 0.00 0.00 0.01 -0.33 -0.11 0.25 0.28 0.02 0.25 18 6 0.00 0.00 0.00 0.03 0.16 -0.13 -0.13 0.01 0.04 19 6 0.00 0.00 0.00 0.03 -0.16 -0.13 0.13 0.01 -0.04 20 1 0.00 0.01 0.00 0.03 0.13 -0.09 -0.01 0.13 0.43 21 1 0.01 0.01 -0.01 0.04 0.24 -0.05 0.15 0.12 -0.14 22 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 0.01 0.13 -0.43 23 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 -0.15 0.12 0.14 28 29 30 A A A Frequencies -- 1029.7985 1045.1433 1052.9767 Red. masses -- 1.0700 1.8251 2.1229 Frc consts -- 0.6686 1.1746 1.3868 IR Inten -- 0.3705 41.2137 14.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 2 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 3 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.01 -0.01 4 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 5 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 6 1 -0.07 0.06 0.05 -0.41 0.40 0.21 -0.05 -0.01 -0.06 7 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 8 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 9 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 10 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 11 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 13 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 16 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 17 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 18 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 19 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.02 -0.13 20 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 21 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 22 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 23 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 31 32 33 A A A Frequencies -- 1068.7111 1086.3699 1108.8402 Red. masses -- 4.2545 3.3639 1.4944 Frc consts -- 2.8630 2.3391 1.0825 IR Inten -- 1.8215 30.9294 2.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 2 6 -0.16 -0.03 0.21 -0.15 0.04 0.15 0.03 0.00 -0.01 3 6 0.16 -0.03 -0.21 -0.15 -0.04 0.15 0.03 0.00 -0.01 4 1 0.00 -0.22 0.00 0.21 0.00 -0.10 -0.03 0.00 0.01 5 1 -0.48 0.09 -0.10 0.02 0.38 -0.12 -0.06 -0.04 -0.01 6 1 0.48 0.09 0.10 0.02 -0.38 -0.12 -0.06 0.04 -0.01 7 1 0.00 -0.36 0.00 0.12 0.00 -0.16 -0.01 0.00 0.02 8 8 0.14 -0.05 -0.12 0.07 0.17 -0.04 -0.02 -0.02 0.01 9 8 -0.14 -0.05 0.12 0.07 -0.17 -0.04 -0.02 0.02 0.01 10 6 0.02 0.03 0.02 0.00 0.03 -0.03 0.01 -0.07 -0.02 11 1 -0.04 0.04 -0.04 0.16 0.00 -0.02 -0.22 -0.05 0.27 12 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.04 13 1 -0.03 -0.07 0.03 -0.01 0.01 0.00 0.04 -0.01 -0.09 14 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.06 0.06 -0.04 15 1 0.03 -0.07 -0.03 -0.01 -0.01 0.00 0.04 0.01 -0.09 16 6 -0.02 0.03 -0.02 0.00 -0.03 -0.03 0.01 0.07 -0.02 17 1 0.04 0.04 0.04 0.16 0.00 -0.02 -0.22 0.05 0.27 18 6 -0.02 0.00 -0.03 -0.01 -0.01 0.01 -0.05 0.05 0.04 19 6 0.02 0.00 0.03 -0.01 0.01 0.01 -0.05 -0.05 0.04 20 1 0.02 -0.06 0.01 -0.04 0.16 0.11 -0.07 0.35 0.31 21 1 0.04 -0.03 -0.08 0.02 -0.31 -0.18 0.03 -0.28 -0.19 22 1 -0.02 -0.06 -0.01 -0.04 -0.16 0.11 -0.07 -0.35 0.31 23 1 -0.04 -0.03 0.08 0.02 0.31 -0.18 0.03 0.28 -0.19 34 35 36 A A A Frequencies -- 1142.5793 1143.5687 1168.6379 Red. masses -- 1.1135 1.4775 2.0558 Frc consts -- 0.8565 1.1385 1.6542 IR Inten -- 1.0341 15.3196 118.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 3 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 4 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 5 1 0.00 0.02 -0.02 0.16 0.06 0.02 0.44 0.33 -0.20 6 1 0.00 0.02 0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 7 1 0.00 -0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 8 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 9 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 10 6 0.01 0.00 0.02 -0.05 -0.06 -0.06 -0.01 -0.01 0.02 11 1 -0.05 0.00 0.09 -0.13 -0.07 0.36 0.03 -0.02 -0.02 12 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.02 -0.01 -0.01 13 1 0.01 0.02 -0.01 0.06 0.11 -0.12 -0.13 -0.30 0.08 14 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 15 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 -0.13 0.30 0.08 16 6 -0.01 0.00 -0.02 -0.05 0.06 -0.06 -0.01 0.01 0.02 17 1 0.05 0.00 -0.09 -0.13 0.07 0.36 0.03 0.02 -0.02 18 6 0.07 0.00 0.01 0.01 0.04 0.05 0.01 -0.03 -0.01 19 6 -0.07 0.00 -0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 20 1 -0.07 0.41 0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 21 1 0.01 -0.50 -0.19 -0.11 0.33 0.29 -0.01 0.04 0.03 22 1 0.07 0.41 -0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 23 1 -0.01 -0.50 0.19 -0.11 -0.33 0.29 -0.01 -0.04 0.03 37 38 39 A A A Frequencies -- 1173.5898 1189.6910 1192.1940 Red. masses -- 1.3223 1.0305 1.3217 Frc consts -- 1.0730 0.8593 1.1068 IR Inten -- 55.2696 0.2397 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 3 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 4 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 5 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 6 1 0.10 -0.10 -0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 7 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 8 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 9 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 10 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 12 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 14 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 16 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 18 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 21 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 22 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 23 1 0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 40 41 42 A A A Frequencies -- 1201.3516 1271.8277 1282.0636 Red. masses -- 1.0819 1.1163 1.3964 Frc consts -- 0.9200 1.0638 1.3523 IR Inten -- 8.0422 15.4829 2.9214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 4 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 5 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 6 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 8 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 11 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 12 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 14 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 17 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 18 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 19 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 20 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 21 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.07 22 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 23 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.07 43 44 45 A A A Frequencies -- 1284.7668 1287.6813 1301.6487 Red. masses -- 1.5372 1.1846 1.5575 Frc consts -- 1.4950 1.1573 1.5548 IR Inten -- 5.0659 36.5702 5.4378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 2 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 3 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 4 1 0.58 0.00 -0.04 0.36 0.00 -0.02 0.00 0.61 0.00 5 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 6 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 7 1 0.15 0.00 -0.56 0.10 0.00 -0.35 0.00 0.64 0.00 8 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 9 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 10 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.01 0.02 11 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 0.05 0.01 -0.09 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.07 0.14 -0.05 -0.03 -0.07 0.02 0.06 0.13 -0.05 14 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 15 1 0.07 -0.14 -0.05 -0.03 0.07 0.02 -0.06 0.13 0.05 16 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.02 17 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 -0.05 0.01 0.09 18 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 0.01 0.00 19 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 20 1 0.00 0.09 0.15 -0.19 0.18 -0.34 -0.02 -0.02 -0.09 21 1 -0.07 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 22 1 0.00 -0.09 0.15 -0.19 -0.18 -0.34 0.02 -0.02 0.09 23 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 46 47 48 A A A Frequencies -- 1305.0299 1346.7334 1384.7380 Red. masses -- 1.3365 1.8657 4.6617 Frc consts -- 1.3411 1.9936 5.2666 IR Inten -- 0.2878 20.1909 28.2913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 2 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.30 0.02 3 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.10 -0.30 0.02 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 5 1 -0.04 -0.04 0.02 0.01 0.00 0.01 -0.38 0.11 0.02 6 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 7 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 8 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 10 6 -0.04 0.02 0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 11 1 0.21 0.01 -0.33 -0.02 -0.03 -0.01 0.19 0.02 0.08 12 6 -0.03 -0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 13 1 0.20 0.41 -0.15 -0.10 -0.20 0.07 0.02 -0.06 0.07 14 6 0.03 -0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 15 1 -0.20 0.41 0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 16 6 0.04 0.02 -0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 17 1 -0.21 0.01 0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 18 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 19 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 20 1 0.03 -0.16 -0.13 0.09 -0.42 -0.17 -0.01 0.13 0.12 21 1 0.03 -0.16 -0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 22 1 -0.03 -0.16 0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 23 1 -0.03 -0.16 0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 49 50 51 A A A Frequencies -- 1443.8363 1549.3589 1598.2951 Red. masses -- 3.5462 8.6813 7.9380 Frc consts -- 4.3556 12.2783 11.9475 IR Inten -- 2.2879 20.7786 6.8981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 -0.01 0.37 -0.02 0.01 -0.01 0.01 3 6 0.00 0.03 0.00 -0.01 -0.37 -0.02 -0.01 -0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 5 1 0.04 0.00 -0.01 -0.16 0.09 0.22 0.00 0.01 -0.02 6 1 0.04 0.00 -0.01 -0.16 -0.09 0.22 0.00 0.01 0.02 7 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 10 6 0.14 0.01 -0.18 -0.12 -0.13 0.16 0.24 0.15 -0.28 11 1 -0.27 0.06 0.35 -0.07 -0.09 0.09 -0.03 0.15 0.10 12 6 -0.07 0.23 0.07 0.14 0.35 -0.11 -0.26 -0.19 0.23 13 1 -0.23 -0.19 0.20 -0.02 0.04 -0.06 0.06 0.32 0.00 14 6 -0.07 -0.23 0.07 0.14 -0.35 -0.11 0.26 -0.19 -0.23 15 1 -0.23 0.19 0.20 -0.02 -0.04 -0.06 -0.06 0.32 0.00 16 6 0.14 -0.01 -0.18 -0.12 0.13 0.16 -0.24 0.15 0.28 17 1 -0.27 -0.06 0.35 -0.07 0.09 0.09 0.03 0.15 -0.10 18 6 -0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 -0.01 0.05 19 6 -0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.05 20 1 -0.01 0.13 0.15 -0.01 -0.10 -0.11 0.02 0.10 0.16 21 1 -0.03 0.08 0.07 0.04 -0.10 -0.09 -0.04 0.05 0.05 22 1 -0.01 -0.13 0.15 -0.01 0.10 -0.11 -0.02 0.10 -0.16 23 1 -0.03 -0.08 0.07 0.04 0.10 -0.09 0.04 0.05 -0.05 52 53 54 A A A Frequencies -- 2651.0590 2657.0540 2673.2219 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1839 25.8826 76.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.64 0.00 0.17 -0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 19 6 0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.02 20 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 -0.43 -0.18 0.16 21 1 0.31 -0.17 0.36 -0.01 0.00 -0.01 -0.30 0.18 -0.36 22 1 -0.43 0.18 0.16 -0.02 0.01 0.01 -0.43 0.18 0.16 23 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 -0.30 -0.18 -0.36 55 56 57 A A A Frequencies -- 2697.1422 2732.6487 2733.9092 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3835 9.0465 43.2485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 5 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.71 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 11 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 18 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 19 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 20 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 21 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 22 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 23 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 58 59 60 A A A Frequencies -- 2737.3205 2741.4461 2747.5129 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7445 4.7794 IR Inten -- 32.1975 38.6662 176.3317 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 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 3 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 -0.17 0.44 0.46 6 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 0.17 0.44 -0.46 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 11 1 0.10 0.62 0.05 0.10 0.64 0.06 0.04 0.23 0.02 12 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.08 -0.07 -0.09 0.07 -0.06 -0.08 0.04 -0.03 -0.04 14 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.08 -0.07 0.09 0.07 0.07 -0.08 -0.04 -0.03 0.04 16 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 17 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 -0.04 0.23 -0.02 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.09 0.03 -0.03 0.09 0.03 -0.03 0.02 0.01 -0.01 21 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 -0.01 0.00 -0.01 22 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 23 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 2752.6186 2759.1062 2770.1337 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5727 75.1706 144.5018 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 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 6 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 12 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 13 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 14 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 15 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 21 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 22 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 23 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 949.844771643.924401763.81484 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 0.00002 Z 0.01798 -0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90004 1.09782 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.1 (Joules/Mol) 112.13459 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.53 160.77 239.48 299.04 308.64 (Kelvin) 326.32 371.87 514.83 651.08 745.09 803.10 822.75 1001.86 1108.62 1110.81 1140.17 1193.41 1235.79 1238.28 1342.83 1360.88 1378.18 1407.50 1419.99 1440.22 1450.64 1481.65 1503.73 1515.00 1537.64 1563.04 1595.37 1643.91 1645.34 1681.41 1688.53 1711.70 1715.30 1728.47 1829.87 1844.60 1848.49 1852.68 1872.78 1877.64 1937.65 1992.33 2077.36 2229.18 2299.59 3814.28 3822.90 3846.17 3880.58 3931.67 3933.48 3938.39 3944.32 3953.05 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.803 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407599D-66 -66.389767 -152.868087 Total V=0 0.638794D+16 15.805361 36.393189 Vib (Bot) 0.930709D-80 -80.031186 -184.278616 Vib (Bot) 1 0.226604D+01 0.355268 0.818034 Vib (Bot) 2 0.183224D+01 0.262983 0.605541 Vib (Bot) 3 0.121216D+01 0.083559 0.192402 Vib (Bot) 4 0.956429D+00 -0.019347 -0.044549 Vib (Bot) 5 0.924180D+00 -0.034243 -0.078848 Vib (Bot) 6 0.869616D+00 -0.060672 -0.139703 Vib (Bot) 7 0.752066D+00 -0.123744 -0.284931 Vib (Bot) 8 0.512973D+00 -0.289905 -0.667532 Vib (Bot) 9 0.378184D+00 -0.422297 -0.972375 Vib (Bot) 10 0.312302D+00 -0.505426 -1.163786 Vib (Bot) 11 0.278934D+00 -0.554499 -1.276781 Vib (Bot) 12 0.268651D+00 -0.570811 -1.314342 Vib (V=0) 0.145862D+03 2.163941 4.982659 Vib (V=0) 1 0.282055D+01 0.450333 1.036931 Vib (V=0) 2 0.239924D+01 0.380074 0.875153 Vib (V=0) 3 0.181123D+01 0.257974 0.594007 Vib (V=0) 4 0.157924D+01 0.198448 0.456943 Vib (V=0) 5 0.155077D+01 0.190546 0.438749 Vib (V=0) 6 0.150311D+01 0.176991 0.407537 Vib (V=0) 7 0.140311D+01 0.147091 0.338689 Vib (V=0) 8 0.121634D+01 0.085055 0.195845 Vib (V=0) 9 0.112692D+01 0.051891 0.119484 Vib (V=0) 10 0.108952D+01 0.037235 0.085736 Vib (V=0) 11 0.107254D+01 0.030414 0.070031 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594073D+06 5.773840 13.294758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006935 0.000010141 0.000012547 2 6 0.000015827 -0.000001828 0.000000208 3 6 0.000009312 0.000005393 0.000004183 4 1 -0.000007196 -0.000003076 -0.000006551 5 1 0.000000010 0.000003156 -0.000003260 6 1 -0.000001098 -0.000001918 -0.000002896 7 1 -0.000009564 -0.000000759 0.000005123 8 8 0.000002691 -0.000020930 -0.000000573 9 8 0.000006041 0.000010952 -0.000003028 10 6 -0.000007798 0.000003320 -0.000004788 11 1 -0.000001720 0.000000524 0.000001662 12 6 0.000001033 -0.000000750 0.000000236 13 1 0.000000327 -0.000000523 0.000000644 14 6 0.000002024 0.000000176 0.000000929 15 1 0.000000724 0.000000535 0.000001044 16 6 -0.000012187 -0.000005434 -0.000008334 17 1 -0.000000030 -0.000000179 0.000001721 18 6 0.000003418 -0.000000402 0.000001241 19 6 0.000003430 0.000001659 0.000001810 20 1 0.000000780 -0.000001250 -0.000001143 21 1 -0.000000258 -0.000000425 0.000000204 22 1 0.000001162 0.000001094 -0.000000871 23 1 0.000000009 0.000000525 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020930 RMS 0.000005333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019886 RMS 0.000002858 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10271 0.00110 0.00314 0.00405 0.00434 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02263 0.02326 0.02532 0.02977 0.03053 Eigenvalues --- 0.03087 0.03188 0.03375 0.03748 0.04121 Eigenvalues --- 0.04634 0.04652 0.05649 0.05776 0.06105 Eigenvalues --- 0.06637 0.06664 0.07053 0.07122 0.07698 Eigenvalues --- 0.08435 0.08553 0.08920 0.09479 0.10337 Eigenvalues --- 0.10372 0.10505 0.11633 0.14424 0.20568 Eigenvalues --- 0.23707 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26395 0.26709 0.26794 Eigenvalues --- 0.26946 0.27615 0.28481 0.31290 0.32235 Eigenvalues --- 0.32740 0.34504 0.34933 0.37306 0.42366 Eigenvalues --- 0.48548 0.51013 0.58431 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R16 R13 1 0.59044 0.59031 -0.16533 0.16217 -0.14701 R18 D8 D10 D17 D29 1 -0.14698 0.13419 -0.13417 -0.10743 0.10739 Angle between quadratic step and forces= 80.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007652 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 -0.00001 0.00000 -0.00003 -0.00003 2.07410 R2 2.07526 0.00001 0.00000 0.00002 0.00002 2.07528 R3 2.74451 0.00002 0.00000 0.00007 0.00007 2.74458 R4 2.74457 0.00001 0.00000 0.00002 0.00002 2.74458 R5 2.64727 0.00000 0.00000 -0.00002 -0.00002 2.64724 R6 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R7 2.66902 0.00001 0.00000 0.00000 0.00000 2.66901 R8 4.05214 -0.00001 0.00000 0.00035 0.00035 4.05249 R9 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R10 2.66898 0.00001 0.00000 0.00003 0.00003 2.66901 R11 4.05271 -0.00001 0.00000 -0.00022 -0.00022 4.05249 R12 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R13 2.62801 0.00000 0.00000 -0.00004 -0.00004 2.62797 R14 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R15 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R16 2.65755 0.00000 0.00000 0.00002 0.00002 2.65757 R17 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R18 2.62798 0.00000 0.00000 0.00000 0.00000 2.62797 R19 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R20 2.84863 0.00000 0.00000 0.00001 0.00001 2.84863 R21 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R22 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R25 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 2.02294 -0.00001 0.00000 -0.00011 -0.00011 2.02283 A2 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89787 A3 1.89781 0.00001 0.00000 0.00006 0.00006 1.89787 A4 1.88852 0.00000 0.00000 0.00002 0.00002 1.88855 A5 1.88850 0.00000 0.00000 0.00005 0.00005 1.88855 A6 1.86180 -0.00001 0.00000 -0.00001 -0.00001 1.86179 A7 2.30117 0.00000 0.00000 0.00001 0.00001 2.30118 A8 1.90595 0.00000 0.00000 0.00003 0.00003 1.90598 A9 1.88092 0.00000 0.00000 -0.00003 -0.00003 1.88089 A10 1.94090 0.00000 0.00000 0.00005 0.00005 1.94096 A11 1.53297 0.00000 0.00000 -0.00007 -0.00007 1.53290 A12 1.79132 0.00000 0.00000 -0.00006 -0.00006 1.79125 A13 2.30123 0.00000 0.00000 -0.00006 -0.00006 2.30118 A14 1.90599 0.00000 0.00000 0.00000 0.00000 1.90598 A15 1.88087 0.00000 0.00000 0.00003 0.00003 1.88089 A16 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A17 1.53283 0.00000 0.00000 0.00007 0.00007 1.53290 A18 1.79123 0.00000 0.00000 0.00002 0.00002 1.79125 A19 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A20 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A21 1.71092 0.00000 0.00000 -0.00002 -0.00002 1.71090 A22 1.66909 0.00000 0.00000 -0.00007 -0.00007 1.66902 A23 1.69715 0.00000 0.00000 -0.00004 -0.00004 1.69711 A24 2.10632 0.00000 0.00000 0.00004 0.00004 2.10636 A25 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A26 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A27 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A28 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A29 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A30 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A31 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A32 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A33 1.66893 0.00000 0.00000 0.00009 0.00009 1.66902 A34 1.71093 0.00000 0.00000 -0.00003 -0.00003 1.71090 A35 1.69705 0.00000 0.00000 0.00006 0.00006 1.69711 A36 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A37 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A38 2.00371 0.00000 0.00000 -0.00002 -0.00002 2.00368 A39 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A40 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A41 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A42 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A43 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A44 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A45 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A46 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A47 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A48 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A49 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A50 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 D1 -1.98666 0.00000 0.00000 -0.00014 -0.00014 -1.98680 D2 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08566 D3 0.05730 0.00000 0.00000 -0.00008 -0.00008 0.05722 D4 1.98671 0.00000 0.00000 0.00009 0.00009 1.98680 D5 -2.08569 0.00000 0.00000 0.00003 0.00003 -2.08566 D6 -0.05730 0.00000 0.00000 0.00008 0.00008 -0.05722 D7 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D8 2.54297 0.00000 0.00000 0.00021 0.00021 2.54318 D9 -1.80678 0.00000 0.00000 0.00024 0.00024 -1.80654 D10 -2.54331 0.00000 0.00000 0.00013 0.00013 -2.54318 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93343 0.00000 0.00000 0.00004 0.00004 1.93347 D13 1.80633 0.00000 0.00000 0.00021 0.00021 1.80654 D14 -1.93355 0.00000 0.00000 0.00008 0.00008 -1.93347 D15 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D16 -0.03622 0.00000 0.00000 0.00005 0.00005 -0.03617 D17 -2.71076 0.00000 0.00000 -0.00010 -0.00010 -2.71085 D18 1.95622 0.00000 0.00000 -0.00001 -0.00001 1.95621 D19 3.13494 0.00000 0.00000 -0.00012 -0.00012 3.13482 D20 -1.01678 0.00000 0.00000 -0.00010 -0.00010 -1.01688 D21 1.10300 0.00000 0.00000 -0.00010 -0.00010 1.10290 D22 -0.81742 0.00000 0.00000 -0.00015 -0.00015 -0.81757 D23 1.31404 0.00000 0.00000 -0.00013 -0.00013 1.31391 D24 -2.84937 0.00000 0.00000 -0.00013 -0.00013 -2.84949 D25 1.12429 0.00000 0.00000 -0.00012 -0.00012 1.12418 D26 -3.02743 0.00000 0.00000 -0.00009 -0.00009 -3.02752 D27 -0.90765 0.00000 0.00000 -0.00009 -0.00009 -0.90774 D28 0.03622 0.00000 0.00000 -0.00005 -0.00005 0.03617 D29 2.71103 0.00000 0.00000 -0.00017 -0.00017 2.71085 D30 -1.95612 0.00000 0.00000 -0.00009 -0.00009 -1.95621 D31 1.01698 0.00000 0.00000 -0.00010 -0.00010 1.01688 D32 -3.13474 0.00000 0.00000 -0.00008 -0.00008 -3.13482 D33 -1.10280 0.00000 0.00000 -0.00010 -0.00010 -1.10290 D34 -1.31384 0.00000 0.00000 -0.00007 -0.00007 -1.31391 D35 0.81763 0.00000 0.00000 -0.00005 -0.00005 0.81757 D36 2.84956 0.00000 0.00000 -0.00007 -0.00007 2.84949 D37 3.02760 0.00000 0.00000 -0.00008 -0.00008 3.02752 D38 -1.12412 0.00000 0.00000 -0.00006 -0.00006 -1.12418 D39 0.90782 0.00000 0.00000 -0.00008 -0.00008 0.90774 D40 -1.80814 0.00000 0.00000 -0.00004 -0.00004 -1.80818 D41 1.16001 0.00000 0.00000 -0.00004 -0.00004 1.15998 D42 -0.01379 0.00000 0.00000 -0.00010 -0.00010 -0.01389 D43 2.95437 0.00000 0.00000 -0.00009 -0.00009 2.95427 D44 2.69896 0.00000 0.00000 0.00005 0.00005 2.69900 D45 -0.61607 0.00000 0.00000 0.00005 0.00005 -0.61602 D46 -1.17333 0.00000 0.00000 0.00000 0.00000 -1.17332 D47 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D48 2.99467 0.00000 0.00000 -0.00001 -0.00001 2.99466 D49 -2.95959 0.00000 0.00000 0.00005 0.00005 -2.95954 D50 -0.79681 0.00000 0.00000 0.00005 0.00005 -0.79676 D51 1.20841 0.00000 0.00000 0.00004 0.00004 1.20844 D52 0.58693 0.00000 0.00000 -0.00010 -0.00010 0.58683 D53 2.74971 0.00000 0.00000 -0.00010 -0.00010 2.74961 D54 -1.52826 0.00000 0.00000 -0.00011 -0.00011 -1.52837 D55 -2.96993 0.00000 0.00000 -0.00004 -0.00004 -2.96997 D56 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.97001 0.00000 0.00000 -0.00004 -0.00004 2.96997 D59 -1.15994 0.00000 0.00000 -0.00003 -0.00003 -1.15998 D60 -2.95421 0.00000 0.00000 -0.00006 -0.00006 -2.95427 D61 0.61594 0.00000 0.00000 0.00008 0.00008 0.61602 D62 1.80822 0.00000 0.00000 -0.00004 -0.00004 1.80818 D63 0.01395 0.00000 0.00000 -0.00007 -0.00007 0.01389 D64 -2.69908 0.00000 0.00000 0.00008 0.00008 -2.69900 D65 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D66 -0.98946 0.00000 0.00000 0.00001 0.00001 -0.98945 D67 -2.99466 0.00000 0.00000 0.00001 0.00001 -2.99466 D68 -0.58670 0.00000 0.00000 -0.00013 -0.00013 -0.58683 D69 -2.74948 0.00000 0.00000 -0.00013 -0.00013 -2.74961 D70 1.52850 0.00000 0.00000 -0.00013 -0.00013 1.52837 D71 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D72 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D73 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D74 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D75 2.15605 0.00000 0.00000 0.00012 0.00012 2.15617 D76 -2.09905 0.00000 0.00000 0.00014 0.00014 -2.09891 D77 -2.15632 0.00000 0.00000 0.00015 0.00015 -2.15617 D78 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D79 2.02795 0.00000 0.00000 0.00016 0.00016 2.02810 D80 2.09877 0.00000 0.00000 0.00015 0.00015 2.09891 D81 -2.02824 0.00000 0.00000 0.00014 0.00014 -2.02810 D82 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.224546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4523 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4124 -DE/DX = 0.0 ! ! R8 R(2,10) 2.1443 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0734 -DE/DX = 0.0 ! ! R10 R(3,9) 1.4124 -DE/DX = 0.0 ! ! R11 R(3,16) 2.1446 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3907 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5074 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0853 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4063 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3907 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R20 R(16,19) 1.5074 -DE/DX = 0.0 ! ! R21 R(18,19) 1.541 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1086 -DE/DX = 0.0 ! ! R23 R(18,21) 1.1101 -DE/DX = 0.0 ! ! R24 R(19,22) 1.1086 -DE/DX = 0.0 ! ! R25 R(19,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.9058 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.741 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7367 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2045 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.203 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6731 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8473 -DE/DX = 0.0 ! ! A8 A(3,2,8) 109.203 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.769 -DE/DX = 0.0 ! ! A10 A(5,2,8) 111.2056 -DE/DX = 0.0 ! ! A11 A(5,2,10) 87.8325 -DE/DX = 0.0 ! ! A12 A(8,2,10) 102.635 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8509 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.205 -DE/DX = 0.0 ! ! A15 A(2,3,16) 107.7657 -DE/DX = 0.0 ! ! A16 A(6,3,9) 111.2091 -DE/DX = 0.0 ! ! A17 A(6,3,16) 87.8244 -DE/DX = 0.0 ! ! A18 A(9,3,16) 102.6301 -DE/DX = 0.0 ! ! A19 A(1,8,2) 107.4033 -DE/DX = 0.0 ! ! A20 A(1,9,3) 107.4021 -DE/DX = 0.0 ! ! A21 A(2,10,11) 98.0286 -DE/DX = 0.0 ! ! A22 A(2,10,12) 95.6317 -DE/DX = 0.0 ! ! A23 A(2,10,18) 97.2395 -DE/DX = 0.0 ! ! A24 A(11,10,12) 120.6832 -DE/DX = 0.0 ! ! A25 A(11,10,18) 114.8031 -DE/DX = 0.0 ! ! A26 A(12,10,18) 120.1851 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.154 -DE/DX = 0.0 ! ! A28 A(10,12,14) 117.9428 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1488 -DE/DX = 0.0 ! ! A30 A(12,14,15) 120.1482 -DE/DX = 0.0 ! ! A31 A(12,14,16) 117.9436 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.1539 -DE/DX = 0.0 ! ! A33 A(3,16,14) 95.6225 -DE/DX = 0.0 ! ! A34 A(3,16,17) 98.0289 -DE/DX = 0.0 ! ! A35 A(3,16,19) 97.2339 -DE/DX = 0.0 ! ! A36 A(14,16,17) 120.6853 -DE/DX = 0.0 ! ! A37 A(14,16,19) 120.1882 -DE/DX = 0.0 ! ! A38 A(17,16,19) 114.8039 -DE/DX = 0.0 ! ! A39 A(10,18,19) 112.8073 -DE/DX = 0.0 ! ! A40 A(10,18,20) 109.9058 -DE/DX = 0.0 ! ! A41 A(10,18,21) 107.9308 -DE/DX = 0.0 ! ! A42 A(19,18,20) 110.5893 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.5653 -DE/DX = 0.0 ! ! A44 A(20,18,21) 105.7651 -DE/DX = 0.0 ! ! A45 A(16,19,18) 112.8079 -DE/DX = 0.0 ! ! A46 A(16,19,22) 109.9051 -DE/DX = 0.0 ! ! A47 A(16,19,23) 107.9315 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.5893 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.5651 -DE/DX = 0.0 ! ! A50 A(22,19,23) 105.7646 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -113.8273 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 119.5002 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 3.2831 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 113.8301 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -119.5012 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -3.2831 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0195 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 145.7013 -DE/DX = 0.0 ! ! D9 D(5,2,3,16) -103.521 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -145.7209 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -0.0001 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 110.7776 -DE/DX = 0.0 ! ! D13 D(10,2,3,6) 103.4951 -DE/DX = 0.0 ! ! D14 D(10,2,3,9) -110.7842 -DE/DX = 0.0 ! ! D15 D(10,2,3,16) -0.0065 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -2.0752 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -155.3149 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) 112.083 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 179.6188 -DE/DX = 0.0 ! ! D20 D(3,2,10,12) -58.2574 -DE/DX = 0.0 ! ! D21 D(3,2,10,18) 63.197 -DE/DX = 0.0 ! ! D22 D(5,2,10,11) -46.8349 -DE/DX = 0.0 ! ! D23 D(5,2,10,12) 75.2889 -DE/DX = 0.0 ! ! D24 D(5,2,10,18) -163.2567 -DE/DX = 0.0 ! ! D25 D(8,2,10,11) 64.4173 -DE/DX = 0.0 ! ! D26 D(8,2,10,12) -173.4589 -DE/DX = 0.0 ! ! D27 D(8,2,10,18) -52.0045 -DE/DX = 0.0 ! ! D28 D(2,3,9,1) 2.0753 -DE/DX = 0.0 ! ! D29 D(6,3,9,1) 155.3303 -DE/DX = 0.0 ! ! D30 D(16,3,9,1) -112.0776 -DE/DX = 0.0 ! ! D31 D(2,3,16,14) 58.2687 -DE/DX = 0.0 ! ! D32 D(2,3,16,17) -179.6074 -DE/DX = 0.0 ! ! D33 D(2,3,16,19) -63.186 -DE/DX = 0.0 ! ! D34 D(6,3,16,14) -75.2774 -DE/DX = 0.0 ! ! D35 D(6,3,16,17) 46.8465 -DE/DX = 0.0 ! ! D36 D(6,3,16,19) 163.2679 -DE/DX = 0.0 ! ! D37 D(9,3,16,14) 173.4688 -DE/DX = 0.0 ! ! D38 D(9,3,16,17) -64.4072 -DE/DX = 0.0 ! ! D39 D(9,3,16,19) 52.0142 -DE/DX = 0.0 ! ! D40 D(2,10,12,13) -103.599 -DE/DX = 0.0 ! ! D41 D(2,10,12,14) 66.4638 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -0.79 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 169.2728 -DE/DX = 0.0 ! ! D44 D(18,10,12,13) 154.6388 -DE/DX = 0.0 ! ! D45 D(18,10,12,14) -35.2984 -DE/DX = 0.0 ! ! D46 D(2,10,18,19) -67.2266 -DE/DX = 0.0 ! ! D47 D(2,10,18,20) 56.6914 -DE/DX = 0.0 ! ! D48 D(2,10,18,21) 171.5818 -DE/DX = 0.0 ! ! D49 D(11,10,18,19) -169.5718 -DE/DX = 0.0 ! ! D50 D(11,10,18,20) -45.6538 -DE/DX = 0.0 ! ! D51 D(11,10,18,21) 69.2366 -DE/DX = 0.0 ! ! D52 D(12,10,18,19) 33.6286 -DE/DX = 0.0 ! ! D53 D(12,10,18,20) 157.5467 -DE/DX = 0.0 ! ! D54 D(12,10,18,21) -87.563 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -170.1647 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0025 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0019 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 170.1691 -DE/DX = 0.0 ! ! D59 D(12,14,16,3) -66.4598 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -169.2639 -DE/DX = 0.0 ! ! D61 D(12,14,16,19) 35.2909 -DE/DX = 0.0 ! ! D62 D(15,14,16,3) 103.6035 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 0.7995 -DE/DX = 0.0 ! ! D64 D(15,14,16,19) -154.6458 -DE/DX = 0.0 ! ! D65 D(3,16,19,18) 67.2261 -DE/DX = 0.0 ! ! D66 D(3,16,19,22) -56.6919 -DE/DX = 0.0 ! ! D67 D(3,16,19,23) -171.5816 -DE/DX = 0.0 ! ! D68 D(14,16,19,18) -33.6156 -DE/DX = 0.0 ! ! D69 D(14,16,19,22) -157.5336 -DE/DX = 0.0 ! ! D70 D(14,16,19,23) 87.5766 -DE/DX = 0.0 ! ! D71 D(17,16,19,18) 169.5691 -DE/DX = 0.0 ! ! D72 D(17,16,19,22) 45.651 -DE/DX = 0.0 ! ! D73 D(17,16,19,23) -69.2387 -DE/DX = 0.0 ! ! D74 D(10,18,19,16) -0.0076 -DE/DX = 0.0 ! ! D75 D(10,18,19,22) 123.5324 -DE/DX = 0.0 ! ! D76 D(10,18,19,23) -120.2669 -DE/DX = 0.0 ! ! D77 D(20,18,19,16) -123.548 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) -0.008 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) 116.1927 -DE/DX = 0.0 ! ! D80 D(21,18,19,16) 120.2505 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) -116.2095 -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 Mon Jun 12 14:19:15 2017.