Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16008. 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 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-T S-631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=3,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.47945 0.43379 0. C 0.47939 1.84174 0.00007 H 0.0177 -0.1117 0.81771 H 0.01759 2.3871 0.81784 C 1.96016 0.36665 -2.02678 H 1.89761 -0.01902 -3.06114 H 2.93373 0.00105 -1.63505 C 1.9601 1.90921 -2.0267 H 2.93363 2.27485 -1.6349 H 1.89755 2.29498 -3.06102 C -2.52482 1.13784 -1.12434 C -0.74337 0.43819 -2.40836 C -0.74337 1.83754 -2.40833 H -2.35839 1.1378 -0.03917 H -0.41608 2.55223 -3.13905 H -3.57041 1.13785 -1.45674 C 0.8696 2.49453 -1.16146 H 0.71516 3.56791 -1.2635 C 0.86973 -0.21886 -1.16159 H 0.71538 -1.29224 -1.26375 O -1.87011 2.3021 -1.69638 O -1.87011 -0.0264 -1.69645 H -0.41604 -0.27649 -3.13907 Add virtual bond connecting atoms C17 and C13 Dist= 4.05D+00. Add virtual bond connecting atoms C19 and C12 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3884 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1113 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5426 calculate D2E/DX2 analytically ! ! R9 R(5,19) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(8,17) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(11,21) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(11,22) 1.4531 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.142 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0732 calculate D2E/DX2 analytically ! ! R22 R(13,17) 2.142 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0892 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1475 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 118.043 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 120.8887 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1471 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 118.0431 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 120.8888 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 105.3413 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.4168 calculate D2E/DX2 analytically ! ! A9 A(6,5,19) 111.0932 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.2081 calculate D2E/DX2 analytically ! ! A11 A(7,5,19) 107.6436 calculate D2E/DX2 analytically ! ! A12 A(8,5,19) 112.8094 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 109.2085 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.4167 calculate D2E/DX2 analytically ! ! A15 A(5,8,17) 112.809 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.3413 calculate D2E/DX2 analytically ! ! A17 A(9,8,17) 107.6433 calculate D2E/DX2 analytically ! ! A18 A(10,8,17) 111.0937 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 116.3557 calculate D2E/DX2 analytically ! ! A20 A(14,11,21) 108.7142 calculate D2E/DX2 analytically ! ! A21 A(14,11,22) 108.7137 calculate D2E/DX2 analytically ! ! A22 A(16,11,21) 108.0664 calculate D2E/DX2 analytically ! ! A23 A(16,11,22) 108.0665 calculate D2E/DX2 analytically ! ! A24 A(21,11,22) 106.4968 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 107.8622 calculate D2E/DX2 analytically ! ! A26 A(13,12,22) 109.217 calculate D2E/DX2 analytically ! ! A27 A(13,12,23) 131.7535 calculate D2E/DX2 analytically ! ! A28 A(19,12,22) 101.9243 calculate D2E/DX2 analytically ! ! A29 A(19,12,23) 87.8418 calculate D2E/DX2 analytically ! ! A30 A(22,12,23) 111.5728 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 131.7515 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 107.8627 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 109.2169 calculate D2E/DX2 analytically ! ! A34 A(15,13,17) 87.8476 calculate D2E/DX2 analytically ! ! A35 A(15,13,21) 111.5731 calculate D2E/DX2 analytically ! ! A36 A(17,13,21) 101.9205 calculate D2E/DX2 analytically ! ! A37 A(2,17,8) 120.0044 calculate D2E/DX2 analytically ! ! A38 A(2,17,13) 97.5359 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 120.1239 calculate D2E/DX2 analytically ! ! A40 A(8,17,13) 95.2428 calculate D2E/DX2 analytically ! ! A41 A(8,17,18) 115.5106 calculate D2E/DX2 analytically ! ! A42 A(13,17,18) 98.1034 calculate D2E/DX2 analytically ! ! A43 A(1,19,5) 120.0048 calculate D2E/DX2 analytically ! ! A44 A(1,19,12) 97.533 calculate D2E/DX2 analytically ! ! A45 A(1,19,20) 120.1246 calculate D2E/DX2 analytically ! ! A46 A(5,19,12) 95.2429 calculate D2E/DX2 analytically ! ! A47 A(5,19,20) 115.5104 calculate D2E/DX2 analytically ! ! A48 A(12,19,20) 98.1042 calculate D2E/DX2 analytically ! ! A49 A(11,21,13) 107.1301 calculate D2E/DX2 analytically ! ! A50 A(11,22,12) 107.1301 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -169.1169 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,4) 169.1175 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,5) 35.4318 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,12) -65.1011 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -169.0549 calculate D2E/DX2 analytically ! ! D8 D(3,1,19,5) -155.5352 calculate D2E/DX2 analytically ! ! D9 D(3,1,19,12) 103.9318 calculate D2E/DX2 analytically ! ! D10 D(3,1,19,20) -0.0219 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,8) -35.4331 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,13) 65.1015 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 169.0559 calculate D2E/DX2 analytically ! ! D14 D(4,2,17,8) 155.5343 calculate D2E/DX2 analytically ! ! D15 D(4,2,17,13) -103.9312 calculate D2E/DX2 analytically ! ! D16 D(4,2,17,18) 0.0233 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -115.3822 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0015 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,17) 124.9676 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -0.0017 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 115.379 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,17) -119.6519 calculate D2E/DX2 analytically ! ! D23 D(19,5,8,9) 119.649 calculate D2E/DX2 analytically ! ! D24 D(19,5,8,10) -124.9703 calculate D2E/DX2 analytically ! ! D25 D(19,5,8,17) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,1) -158.3152 calculate D2E/DX2 analytically ! ! D27 D(6,5,19,12) -56.4851 calculate D2E/DX2 analytically ! ! D28 D(6,5,19,20) 45.0897 calculate D2E/DX2 analytically ! ! D29 D(7,5,19,1) 86.8344 calculate D2E/DX2 analytically ! ! D30 D(7,5,19,12) -171.3355 calculate D2E/DX2 analytically ! ! D31 D(7,5,19,20) -69.7607 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,1) -33.7155 calculate D2E/DX2 analytically ! ! D33 D(8,5,19,12) 68.1146 calculate D2E/DX2 analytically ! ! D34 D(8,5,19,20) 169.6895 calculate D2E/DX2 analytically ! ! D35 D(5,8,17,2) 33.7176 calculate D2E/DX2 analytically ! ! D36 D(5,8,17,13) -68.1158 calculate D2E/DX2 analytically ! ! D37 D(5,8,17,18) -169.6897 calculate D2E/DX2 analytically ! ! D38 D(9,8,17,2) -86.8322 calculate D2E/DX2 analytically ! ! D39 D(9,8,17,13) 171.3344 calculate D2E/DX2 analytically ! ! D40 D(9,8,17,18) 69.7605 calculate D2E/DX2 analytically ! ! D41 D(10,8,17,2) 158.3173 calculate D2E/DX2 analytically ! ! D42 D(10,8,17,13) 56.4839 calculate D2E/DX2 analytically ! ! D43 D(10,8,17,18) -45.09 calculate D2E/DX2 analytically ! ! D44 D(14,11,21,13) 108.223 calculate D2E/DX2 analytically ! ! D45 D(16,11,21,13) -124.6536 calculate D2E/DX2 analytically ! ! D46 D(22,11,21,13) -8.753 calculate D2E/DX2 analytically ! ! D47 D(14,11,22,12) -108.223 calculate D2E/DX2 analytically ! ! D48 D(16,11,22,12) 124.6539 calculate D2E/DX2 analytically ! ! D49 D(21,11,22,12) 8.7533 calculate D2E/DX2 analytically ! ! D50 D(19,12,13,15) 103.5738 calculate D2E/DX2 analytically ! ! D51 D(19,12,13,17) -0.0037 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,21) -110.0119 calculate D2E/DX2 analytically ! ! D53 D(22,12,13,15) -146.4137 calculate D2E/DX2 analytically ! ! D54 D(22,12,13,17) 110.0087 calculate D2E/DX2 analytically ! ! D55 D(22,12,13,21) 0.0005 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,15) 0.004 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,17) -103.5735 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,21) 146.4182 calculate D2E/DX2 analytically ! ! D59 D(13,12,19,1) 57.2602 calculate D2E/DX2 analytically ! ! D60 D(13,12,19,5) -63.9835 calculate D2E/DX2 analytically ! ! D61 D(13,12,19,20) 179.2784 calculate D2E/DX2 analytically ! ! D62 D(22,12,19,1) -57.6689 calculate D2E/DX2 analytically ! ! D63 D(22,12,19,5) -178.9126 calculate D2E/DX2 analytically ! ! D64 D(22,12,19,20) 64.3493 calculate D2E/DX2 analytically ! ! D65 D(23,12,19,1) -169.2674 calculate D2E/DX2 analytically ! ! D66 D(23,12,19,5) 69.4889 calculate D2E/DX2 analytically ! ! D67 D(23,12,19,20) -47.2492 calculate D2E/DX2 analytically ! ! D68 D(13,12,22,11) -5.5339 calculate D2E/DX2 analytically ! ! D69 D(19,12,22,11) 108.3949 calculate D2E/DX2 analytically ! ! D70 D(23,12,22,11) -159.1918 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,2) -57.2539 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,8) 63.9899 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,18) -179.2719 calculate D2E/DX2 analytically ! ! D74 D(15,13,17,2) 169.2734 calculate D2E/DX2 analytically ! ! D75 D(15,13,17,8) -69.4827 calculate D2E/DX2 analytically ! ! D76 D(15,13,17,18) 47.2555 calculate D2E/DX2 analytically ! ! D77 D(21,13,17,2) 57.6736 calculate D2E/DX2 analytically ! ! D78 D(21,13,17,8) 178.9174 calculate D2E/DX2 analytically ! ! D79 D(21,13,17,18) -64.3444 calculate D2E/DX2 analytically ! ! D80 D(12,13,21,11) 5.5331 calculate D2E/DX2 analytically ! ! D81 D(15,13,21,11) 159.1875 calculate D2E/DX2 analytically ! ! D82 D(17,13,21,11) -108.3944 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.479452 0.433790 0.000000 2 6 0 0.479390 1.841736 0.000066 3 1 0 0.017700 -0.111695 0.817715 4 1 0 0.017591 2.387098 0.817836 5 6 0 1.960157 0.366648 -2.026781 6 1 0 1.897608 -0.019015 -3.061142 7 1 0 2.933734 0.001050 -1.635054 8 6 0 1.960097 1.909209 -2.026696 9 1 0 2.933632 2.274846 -1.634903 10 1 0 1.897545 2.294978 -3.061018 11 6 0 -2.524824 1.137836 -1.124341 12 6 0 -0.743371 0.438191 -2.408365 13 6 0 -0.743371 1.837541 -2.408332 14 1 0 -2.358389 1.137800 -0.039174 15 1 0 -0.416084 2.552229 -3.139047 16 1 0 -3.570411 1.137848 -1.456745 17 6 0 0.869598 2.494527 -1.161464 18 1 0 0.715161 3.567908 -1.263501 19 6 0 0.869727 -0.218856 -1.161594 20 1 0 0.715377 -1.292235 -1.263753 21 8 0 -1.870106 2.302098 -1.696382 22 8 0 -1.870110 -0.026401 -1.696449 23 1 0 -0.416045 -0.276488 -3.139065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 H 1.086014 2.167395 0.000000 4 H 2.167391 1.086013 2.498793 0.000000 5 C 2.510943 2.911471 3.477514 3.993448 0.000000 6 H 3.403937 3.852886 4.311401 4.936630 1.105691 7 H 2.980632 3.476427 3.812091 4.495974 1.111289 8 C 2.911472 2.510939 3.993449 3.477510 1.542561 9 H 3.476405 2.980606 4.495951 3.812063 2.177715 10 H 3.852900 3.403943 4.936645 4.311406 2.189069 11 C 3.284129 3.284063 3.434725 3.434615 4.639416 12 C 2.701025 3.043949 3.359940 3.845214 2.731262 13 C 3.043990 2.701026 3.845273 3.359945 3.101318 14 H 2.924125 2.924048 2.818030 2.817888 4.816128 15 H 3.891450 3.340764 4.789637 3.984001 3.414736 16 H 4.361100 4.361037 4.428212 4.428103 5.613098 17 C 2.397467 1.388363 3.381608 2.157565 2.542825 18 H 3.387431 2.152175 4.284552 2.492565 3.518618 19 C 1.388366 2.397469 2.157567 3.381608 1.510100 20 H 2.152184 3.387434 2.492577 4.284555 2.209882 21 O 3.448001 2.934281 3.963697 3.145142 4.304190 22 O 2.934307 3.447935 3.145174 3.963587 3.864525 23 H 3.340680 3.891378 3.983893 4.789551 2.701321 6 7 8 9 10 6 H 0.000000 7 H 1.762863 0.000000 8 C 2.189071 2.177711 0.000000 9 H 2.892975 2.273796 1.111289 0.000000 10 H 2.313993 2.892951 1.105691 1.762863 0.000000 11 C 4.964616 5.599015 4.639373 5.598947 4.964579 12 C 2.758610 3.782883 3.101339 4.182331 3.293638 13 C 3.293590 4.182315 2.731213 3.782827 2.758567 14 H 5.346403 5.643190 4.816081 5.643111 5.346361 15 H 3.459846 4.471218 2.701302 3.682389 2.329194 16 H 5.814779 6.605149 5.613053 6.605079 5.814739 17 C 3.314133 3.271448 1.510104 2.129000 2.169055 18 H 4.182788 4.216941 2.209890 2.594525 2.499890 19 C 2.169046 2.129002 2.542827 3.271433 3.314149 20 H 2.499873 2.594524 3.518616 4.216927 4.182796 21 O 4.630962 5.326863 3.864444 4.804209 4.007179 22 O 4.007261 4.804315 4.304200 5.326862 4.630991 23 H 2.329239 3.682404 3.414775 4.471257 3.459946 11 12 13 14 15 11 C 0.000000 12 C 2.304733 0.000000 13 C 2.304733 1.399349 0.000000 14 H 1.097857 2.951406 2.951411 0.000000 15 H 3.241347 2.260568 1.073239 3.922037 0.000000 16 H 1.097152 3.063862 3.063860 1.865075 3.844528 17 C 3.655693 2.895677 2.141956 3.676974 2.359479 18 H 4.052422 3.637741 2.536164 4.105011 2.414331 19 C 3.655814 2.142017 2.895722 3.677101 3.639030 20 H 4.052602 2.536229 3.637789 4.105204 4.424572 21 O 1.453064 2.291419 1.411459 2.083351 2.063499 22 O 1.453068 1.411457 2.291418 2.083349 3.293116 23 H 3.241354 1.073234 2.260582 3.922019 2.828716 16 17 18 19 20 16 H 0.000000 17 C 4.652036 0.000000 18 H 4.930381 1.089224 0.000000 19 C 4.652159 2.713383 3.791287 0.000000 20 H 4.930571 3.791281 4.860143 1.089222 0.000000 21 O 2.074594 2.798061 2.910888 3.761369 4.448722 22 O 2.074598 3.761288 4.448610 2.798181 2.911066 23 H 3.844551 3.638998 4.424562 2.359433 2.414261 21 22 23 21 O 0.000000 22 O 2.328500 0.000000 23 H 3.293135 2.063490 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 -0.600345 0.704059 1.452507 2 6 0 -0.600283 -0.703887 1.452573 3 1 0 -0.138592 1.249544 2.270222 4 1 0 -0.138483 -1.249249 2.270342 5 6 0 -2.081050 0.771201 -0.574274 6 1 0 -2.018500 1.156865 -1.608635 7 1 0 -3.054626 1.136799 -0.182547 8 6 0 -2.080990 -0.771360 -0.574190 9 1 0 -3.054524 -1.136997 -0.182396 10 1 0 -2.018438 -1.157128 -1.608512 11 6 0 2.403932 0.000014 0.328165 12 6 0 0.622479 0.699658 -0.955858 13 6 0 0.622479 -0.699692 -0.955825 14 1 0 2.237496 0.000050 1.413333 15 1 0 0.295191 -1.414380 -1.686541 16 1 0 3.449518 0.000001 -0.004238 17 6 0 -0.990490 -1.356678 0.291042 18 1 0 -0.836054 -2.430059 0.189006 19 6 0 -0.990619 1.356705 0.290913 20 1 0 -0.836270 2.430084 0.188754 21 8 0 1.749214 -1.164249 -0.243876 22 8 0 1.749217 1.164250 -0.243943 23 1 0 0.295152 1.414337 -1.686559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533388 1.0814499 0.9943070 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134486778393 1.330479079099 2.744839800737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134486778393 1.330479079099 2.744839800737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134486778393 1.330479079099 2.744839800737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134486778393 1.330479079099 2.744839800737 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134369579932 -1.330153988889 2.744964673839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.134369579932 -1.330153988889 2.744964673839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.134369579932 -1.330153988889 2.744964673839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134369579932 -1.330153988889 2.744964673839 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.261901275868 2.361296451308 4.290097035414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.261901275868 2.361296451308 4.290097035414 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.261695318793 -2.360738132642 4.290325200947 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.261695318793 -2.360738132642 4.290325200947 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.932613692978 1.457359016897 -1.085220370223 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.932613692978 1.457359016897 -1.085220370223 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.932613692978 1.457359016897 -1.085220370223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.932613692978 1.457359016897 -1.085220370223 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.814413080167 2.186157241167 -3.039880214240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.814413080167 2.186157241167 -3.039880214240 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -5.772407364876 2.148239358919 -0.344964018208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -5.772407364876 2.148239358919 -0.344964018208 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.932500689934 -1.457658967552 -1.085061444255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -3.932500689934 -1.457658967552 -1.085061444255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -3.932500689934 -1.457658967552 -1.085061444255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.932500689934 -1.457658967552 -1.085061444255 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -5.772214446536 -2.148612741077 -0.344678442795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -5.772214446536 -2.148612741077 -0.344678442795 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.814294862768 -2.186655934529 -3.039646379528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.814294862768 -2.186655934529 -3.039646379528 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 4.542772673846 0.000025629426 0.620142323693 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 4.542772673846 0.000025629426 0.620142323693 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 4.542772673846 0.000025629426 0.620142323693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 4.542772673846 0.000025629426 0.620142323693 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.176314461997 1.322161655351 -1.806310420599 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.176314461997 1.322161655351 -1.806310420599 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.176314461997 1.322161655351 -1.806310420599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.176314461997 1.322161655351 -1.806310420599 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.176314402966 -1.322225531558 -1.806247492719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.176314402966 -1.322225531558 -1.806247492719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.176314402966 -1.322225531558 -1.806247492719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.176314402966 -1.322225531558 -1.806247492719 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.228255046673 0.000093773228 2.670811877077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.228255046673 0.000093773228 2.670811877077 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.557830697850 -2.672790026985 -3.187099801054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.557830697850 -2.672790026985 -3.187099801054 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.518644391349 0.000002270663 -0.008008784488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.518644391349 0.000002270663 -0.008008784488 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.871755042199 -2.563749312078 0.549990039359 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.871755042199 -2.563749312078 0.549990039359 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.871755042199 -2.563749312078 0.549990039359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.871755042199 -2.563749312078 0.549990039359 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -1.579912939887 -4.592145362990 0.357169414541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -1.579912939887 -4.592145362990 0.357169414541 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -1.871999549328 2.563800846838 0.549745659976 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -1.871999549328 2.563800846838 0.549745659976 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -1.871999549328 2.563800846838 0.549745659976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -1.871999549328 2.563800846838 0.549745659976 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -1.580321112608 4.592193835877 0.356692542151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -1.580321112608 4.592193835877 0.356692542151 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 3.305535203294 -2.200112151495 -0.460857936171 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 60 SP 3 bf 159 - 162 3.305535203294 -2.200112151495 -0.460857936171 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 61 SP 1 bf 163 - 166 3.305535203294 -2.200112151495 -0.460857936171 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 3.305535203294 -2.200112151495 -0.460857936171 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 3.305541802330 2.200114582011 -0.460984661205 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 3.305541802330 2.200114582011 -0.460984661205 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 3.305541802330 2.200114582011 -0.460984661205 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 3.305541802330 2.200114582011 -0.460984661205 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.557756984361 2.672709257720 -3.187134269659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.557756984361 2.672709257720 -3.187134269659 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6055067813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485117332 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.74D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 390 with 72 vectors. 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81624 0.83723 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22467 1.23178 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43126 1.44011 1.46358 Alpha virt. eigenvalues -- 1.47633 1.48045 1.54389 1.58076 1.63309 Alpha virt. eigenvalues -- 1.65283 1.65746 1.71052 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85415 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93703 1.97111 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01701 2.02782 2.02907 2.07052 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15209 2.17240 2.19873 2.24160 Alpha virt. eigenvalues -- 2.24889 2.28816 2.29746 2.31930 2.32810 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63289 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69544 2.70089 2.73516 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93930 Alpha virt. eigenvalues -- 3.12533 3.13298 4.01600 4.11849 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 2 2S 0.00008 -0.00003 -0.00013 -0.00024 0.00048 3 2PX 0.00006 0.00001 -0.00009 -0.00004 0.00000 4 2PY 0.00002 0.00002 0.00002 0.00005 0.00004 5 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 6 3S -0.00084 0.00038 0.00131 -0.00004 -0.00143 7 3PX -0.00006 0.00002 0.00006 0.00006 -0.00032 8 3PY 0.00027 -0.00009 0.00025 -0.00031 0.00161 9 3PZ 0.00029 -0.00009 -0.00036 -0.00015 -0.00004 10 4XX 0.00008 -0.00001 -0.00011 -0.00013 0.00018 11 4YY 0.00006 0.00001 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 13 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 15 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00002 0.00001 -0.00006 -0.00014 -0.00016 17 2S -0.00008 0.00003 -0.00013 -0.00024 -0.00048 18 2PX -0.00004 0.00005 -0.00009 -0.00004 0.00000 19 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 20 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 21 3S 0.00087 -0.00030 0.00131 -0.00004 0.00142 22 3PX 0.00006 -0.00003 0.00006 0.00006 0.00032 23 3PY 0.00026 -0.00012 -0.00025 0.00030 0.00161 24 3PZ -0.00027 0.00013 -0.00036 -0.00015 0.00004 25 4XX -0.00006 0.00005 -0.00011 -0.00013 -0.00018 26 4YY -0.00004 0.00004 -0.00006 -0.00013 -0.00015 27 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 28 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 29 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 30 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 31 3 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 32 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 33 4 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 34 2S 0.00003 -0.00002 -0.00023 -0.00002 0.00006 35 5 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00004 36 2S 0.00014 0.00003 -0.00005 -0.00012 0.00011 37 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 38 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 39 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 40 3S -0.00100 -0.00013 0.00014 0.00028 0.00031 41 3PX -0.00051 -0.00004 0.00023 0.00037 -0.00039 42 3PY 0.00009 -0.00012 -0.00017 0.00004 -0.00019 43 3PZ -0.00012 -0.00004 0.00008 -0.00035 0.00053 44 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 45 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 46 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 47 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 48 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 49 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 50 6 H 1S 0.00007 0.00001 -0.00002 -0.00005 0.00005 51 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 52 7 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 53 2S -0.00010 0.00000 0.00008 0.00039 -0.00043 54 8 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 55 2S -0.00008 0.00011 -0.00005 -0.00012 -0.00011 56 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 57 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 58 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 59 3S 0.00064 -0.00078 0.00014 0.00028 -0.00031 60 3PX 0.00035 -0.00038 0.00023 0.00036 0.00039 61 3PY 0.00015 0.00003 0.00017 -0.00004 -0.00019 62 3PZ 0.00006 -0.00011 0.00008 -0.00035 -0.00053 63 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 64 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 65 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 66 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 67 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 68 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 69 9 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 70 2S 0.00008 -0.00007 0.00008 0.00039 0.00043 71 10 H 1S -0.00004 0.00006 -0.00002 -0.00005 -0.00005 72 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 73 11 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 74 2S 0.00010 0.00025 0.04856 -0.00063 0.00000 75 2PX -0.00007 -0.00017 -0.00075 -0.00005 0.00000 76 2PY 0.00037 -0.00015 0.00000 0.00000 0.00012 77 2PZ -0.00007 -0.00017 -0.00055 -0.00008 0.00000 78 3S -0.00101 -0.00254 -0.01419 0.00283 0.00000 79 3PX 0.00021 0.00054 0.00099 -0.00136 0.00000 80 3PY -0.00100 0.00040 0.00000 0.00000 0.00018 81 3PZ 0.00022 0.00055 0.00022 -0.00067 0.00000 82 4XX 0.00005 0.00013 -0.00869 0.00008 0.00000 83 4YY 0.00016 0.00040 -0.00878 -0.00001 0.00000 84 4ZZ 0.00004 0.00011 -0.00871 -0.00005 0.00000 85 4XY -0.00016 0.00006 0.00000 0.00000 0.00000 86 4XZ 0.00004 0.00010 -0.00003 0.00022 0.00000 87 4YZ -0.00016 0.00006 0.00000 0.00000 0.00002 88 12 C 1S 0.00001 0.00000 -0.00015 0.70260 -0.70193 89 2S 0.00020 0.00016 -0.00042 0.03473 -0.03579 90 2PX 0.00027 0.00007 0.00001 0.00032 -0.00027 91 2PY 0.00013 0.00008 0.00014 0.00022 0.00013 92 2PZ 0.00017 0.00004 0.00000 0.00053 -0.00063 93 3S -0.00198 -0.00070 0.00097 -0.00808 0.02101 94 3PX -0.00121 -0.00003 0.00072 0.00015 0.00040 95 3PY -0.00066 -0.00032 -0.00052 -0.00078 -0.00507 96 3PZ -0.00082 0.00006 0.00075 -0.00104 0.00366 97 4XX 0.00014 0.00002 0.00007 -0.00634 0.00605 98 4YY 0.00013 -0.00006 -0.00004 -0.00638 0.00572 99 4ZZ 0.00006 -0.00001 -0.00006 -0.00633 0.00600 100 4XY 0.00008 0.00006 -0.00004 0.00007 0.00005 101 4XZ 0.00008 0.00002 0.00015 0.00017 -0.00015 102 4YZ 0.00005 0.00005 0.00001 -0.00011 0.00003 103 13 C 1S -0.00001 0.00000 -0.00015 0.70157 0.70296 104 2S -0.00003 0.00025 -0.00042 0.03467 0.03584 105 2PX -0.00015 0.00023 0.00001 0.00032 0.00027 106 2PY 0.00004 -0.00015 -0.00014 -0.00022 0.00013 107 2PZ -0.00009 0.00015 0.00000 0.00053 0.00063 108 3S 0.00096 -0.00186 0.00097 -0.00805 -0.02102 109 3PX 0.00086 -0.00085 0.00072 0.00015 -0.00040 110 3PY -0.00027 0.00069 0.00052 0.00078 -0.00507 111 3PZ 0.00064 -0.00052 0.00075 -0.00103 -0.00366 112 4XX -0.00009 0.00011 0.00007 -0.00633 -0.00606 113 4YY -0.00013 0.00005 -0.00004 -0.00637 -0.00573 114 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00601 115 4XY 0.00002 -0.00009 0.00004 -0.00007 0.00005 116 4XZ -0.00004 0.00006 0.00015 0.00017 0.00015 117 4YZ 0.00000 -0.00007 -0.00001 0.00011 0.00003 118 14 H 1S 0.00006 0.00014 -0.00007 -0.00013 0.00000 119 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 120 15 H 1S 0.00001 0.00012 0.00006 -0.00022 -0.00011 121 2S 0.00007 0.00013 0.00034 0.00161 0.00052 122 16 H 1S 0.00006 0.00016 -0.00019 -0.00008 0.00000 123 2S 0.00003 0.00008 0.00242 0.00011 0.00000 124 17 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 125 2S 0.00006 -0.00009 0.00017 -0.00048 -0.00101 126 2PX -0.00002 0.00007 0.00002 -0.00004 0.00003 127 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 128 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 129 3S -0.00064 0.00070 -0.00123 0.00201 0.00438 130 3PX 0.00003 -0.00026 -0.00029 0.00110 0.00154 131 3PY -0.00028 0.00024 -0.00060 0.00031 0.00116 132 3PZ 0.00005 -0.00034 -0.00042 -0.00013 0.00011 133 4XX -0.00003 0.00003 0.00004 -0.00004 -0.00007 134 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 135 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 136 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 137 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 138 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 139 18 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 140 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 141 19 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 142 2S -0.00010 -0.00002 0.00017 -0.00048 0.00101 143 2PX 0.00006 0.00003 0.00002 -0.00004 -0.00003 144 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 145 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 146 3S 0.00094 0.00008 -0.00123 0.00201 -0.00438 147 3PX -0.00020 -0.00017 -0.00029 0.00111 -0.00154 148 3PY -0.00037 0.00002 0.00060 -0.00031 0.00116 149 3PZ -0.00027 -0.00021 -0.00042 -0.00013 -0.00011 150 4XX 0.00005 0.00001 0.00004 -0.00004 0.00007 151 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 152 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 153 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 154 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 155 4YZ 0.00002 0.00002 0.00001 0.00001 -0.00004 156 20 H 1S 0.00002 0.00001 0.00001 -0.00010 0.00014 157 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 158 21 O 1S -0.39369 0.91132 -0.00008 -0.00004 -0.00015 159 2S -0.01015 0.02364 -0.00008 0.00002 -0.00046 160 2PX 0.00010 -0.00022 -0.00008 0.00008 0.00005 161 2PY -0.00035 0.00078 0.00000 0.00003 -0.00004 162 2PZ 0.00005 -0.00008 -0.00006 0.00007 0.00001 163 3S -0.00530 0.01189 0.00171 0.00046 0.00429 164 3PX 0.00024 -0.00031 0.00059 -0.00045 -0.00080 165 3PY -0.00006 0.00039 -0.00011 -0.00060 0.00050 166 3PZ 0.00007 -0.00013 0.00043 -0.00024 -0.00001 167 4XX 0.00327 -0.00751 -0.00019 -0.00019 -0.00042 168 4YY 0.00325 -0.00760 -0.00051 -0.00005 -0.00042 169 4ZZ 0.00327 -0.00751 -0.00007 -0.00008 -0.00036 170 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 171 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 172 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 173 22 O 1S 0.91131 0.39370 -0.00008 -0.00004 0.00015 174 2S 0.02359 0.01026 -0.00008 0.00002 0.00046 175 2PX -0.00022 -0.00009 -0.00008 0.00008 -0.00005 176 2PY -0.00079 -0.00033 0.00000 -0.00003 -0.00004 177 2PZ -0.00009 -0.00002 -0.00006 0.00007 -0.00001 178 3S 0.01201 0.00503 0.00171 0.00047 -0.00429 179 3PX -0.00039 -0.00006 0.00059 -0.00046 0.00080 180 3PY -0.00031 -0.00025 0.00011 0.00059 0.00050 181 3PZ -0.00014 -0.00005 0.00043 -0.00024 0.00001 182 4XX -0.00753 -0.00323 -0.00019 -0.00020 0.00042 183 4YY -0.00757 -0.00331 -0.00051 -0.00005 0.00042 184 4ZZ -0.00752 -0.00323 -0.00007 -0.00008 0.00036 185 4XY 0.00001 0.00000 0.00017 -0.00008 0.00015 186 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 187 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 188 23 H 1S 0.00007 0.00010 0.00006 -0.00022 0.00011 189 2S 0.00003 0.00015 0.00034 0.00161 -0.00052 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.01088 -0.00944 -0.00547 0.00331 0.70398 2 2S 0.00009 -0.00018 -0.00029 0.00030 0.03513 3 2PX 0.00012 -0.00008 0.00003 -0.00001 0.00016 4 2PY -0.00005 0.00013 0.00010 0.00001 0.00011 5 2PZ 0.00016 0.00002 0.00002 -0.00013 -0.00030 6 3S 0.00444 -0.00950 -0.00104 0.00289 -0.00833 7 3PX -0.00078 0.00231 0.00010 -0.00077 -0.00012 8 3PY 0.00051 0.00021 -0.00019 -0.00032 -0.00066 9 3PZ -0.00213 0.00519 0.00029 -0.00118 0.00129 10 4XX -0.00025 0.00013 0.00003 0.00002 -0.00664 11 4YY -0.00020 0.00022 0.00006 0.00000 -0.00671 12 4ZZ -0.00024 0.00016 0.00006 -0.00001 -0.00656 13 4XY 0.00007 -0.00007 -0.00001 -0.00003 0.00001 14 4XZ 0.00000 0.00000 0.00005 -0.00003 0.00012 15 4YZ 0.00012 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-0.050517 -0.007364 5 C -0.012984 -0.000039 0.000142 0.000005 -0.038507 0.005493 6 H 0.000641 -0.000003 -0.000586 0.000000 0.002019 -0.000179 7 H 0.000493 0.000002 0.000025 0.000000 0.002073 -0.000119 8 C -0.025151 -0.000039 -0.002550 0.000005 0.365900 -0.051164 9 H 0.002911 0.000002 -0.000344 0.000000 -0.033026 -0.000898 10 H -0.006430 -0.000003 0.008631 0.000000 -0.039161 -0.001365 11 C -0.053338 0.361530 0.005552 0.355662 0.000364 -0.000118 12 C 0.471478 0.003749 -0.040674 0.004158 -0.012648 0.001638 13 C 4.932025 0.003749 0.367981 0.004158 0.159120 -0.014495 14 H 0.003749 0.626095 -0.000345 -0.059680 0.001404 -0.000006 15 H 0.367981 -0.000345 0.562674 0.000066 -0.034843 -0.000545 16 H 0.004158 -0.059680 0.000066 0.620081 -0.000134 0.000001 17 C 0.159120 0.001404 -0.034843 -0.000134 5.034196 0.361981 18 H -0.014495 -0.000006 -0.000545 0.000001 0.361981 0.607340 19 C -0.012645 0.001403 0.002269 -0.000134 -0.023547 0.000278 20 H 0.001638 -0.000006 -0.000062 0.000001 0.000278 -0.000004 21 O 0.226595 -0.044661 -0.034809 -0.037541 -0.032981 0.001670 22 O -0.036306 -0.044660 0.002058 -0.037541 -0.000166 -0.000020 23 H -0.040673 -0.000345 -0.001619 0.000066 0.002269 -0.000062 19 20 21 22 23 1 C 0.527980 -0.036892 0.002954 0.003096 0.000170 2 C -0.040481 0.006847 0.003097 0.002955 0.001386 3 H -0.050517 -0.007364 -0.000046 0.000094 -0.000176 4 H 0.005936 -0.000140 0.000094 -0.000046 0.000013 5 C 0.365903 -0.051166 0.000257 0.000865 -0.002550 6 H -0.039162 -0.001366 -0.000005 0.000187 0.008630 7 H -0.033026 -0.000897 -0.000001 -0.000042 -0.000344 8 C -0.038509 0.005493 0.000866 0.000257 0.000142 9 H 0.002072 -0.000119 -0.000042 -0.000001 0.000025 10 H 0.002020 -0.000179 0.000187 -0.000005 -0.000586 11 C 0.000364 -0.000118 0.250640 0.250638 0.005552 12 C 0.159115 -0.014493 -0.036305 0.226603 0.367982 13 C -0.012645 0.001638 0.226595 -0.036306 -0.040673 14 H 0.001403 -0.000006 -0.044661 -0.044660 -0.000345 15 H 0.002269 -0.000062 -0.034809 0.002058 -0.001619 16 H -0.000134 0.000001 -0.037541 -0.037541 0.000066 17 C -0.023547 0.000278 -0.032981 -0.000166 0.002269 18 H 0.000278 -0.000004 0.001670 -0.000020 -0.000062 19 C 5.034209 0.361980 -0.000166 -0.032973 -0.034844 20 H 0.361980 0.607342 -0.000020 0.001669 -0.000545 21 O -0.000166 -0.000020 8.234613 -0.040876 0.002058 22 O -0.032973 0.001669 -0.040876 8.234600 -0.034809 23 H -0.034844 -0.000545 0.002058 -0.034809 0.562672 Mulliken charges: 1 1 C -0.105808 2 C -0.105817 3 H 0.121510 4 H 0.121509 5 C -0.269644 6 H 0.126026 7 H 0.144889 8 C -0.269642 9 H 0.144887 10 H 0.126026 11 C 0.208127 12 C 0.087850 13 C 0.087833 14 H 0.151125 15 H 0.165584 16 H 0.149913 17 C -0.157514 18 H 0.128122 19 C -0.157527 20 H 0.128121 21 O -0.495579 22 O -0.495577 23 H 0.165587 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015702 2 C 0.015692 5 C 0.001272 8 C 0.001271 11 C 0.509165 12 C 0.253437 13 C 0.253417 17 C -0.029392 19 C -0.029407 21 O -0.495579 22 O -0.495577 APT charges: 1 1 C -0.497408 2 C -0.497423 3 H 0.489235 4 H 0.489227 5 C -0.945907 6 H 0.407760 7 H 0.558155 8 C -0.945899 9 H 0.558142 10 H 0.407764 11 C -0.524142 12 C -0.353733 13 C -0.353733 14 H 0.304432 15 H 0.483220 16 H 0.634382 17 C -0.482135 18 H 0.466502 19 C -0.482135 20 H 0.466510 21 O -0.333019 22 O -0.333003 23 H 0.483211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008173 2 C -0.008197 5 C 0.020008 8 C 0.020007 11 C 0.414672 12 C 0.129478 13 C 0.129486 17 C -0.015634 19 C -0.015626 21 O -0.333019 22 O -0.333003 Electronic spatial extent (au): = 1410.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2822 ZZ= -62.7802 XY= 0.0000 XZ= 3.8737 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0629 YY= -1.7195 ZZ= 1.7824 XY= 0.0000 XZ= 3.8737 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3727 YYY= 0.0002 ZZZ= -3.1499 XYY= -4.3872 XXY= 0.0001 XXZ= 2.3021 XZZ= 9.8001 YZZ= 0.0002 YYZ= -2.9593 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6800 YYYY= -455.1771 ZZZZ= -374.2107 XXXY= 0.0006 XXXZ= 9.5883 YYYX= -0.0008 YYYZ= -0.0002 ZZZX= 10.5882 ZZZY= 0.0005 XXYY= -266.3761 XXZZ= -239.5860 YYZZ= -133.3013 XXYZ= -0.0001 YYXZ= 2.6230 ZZXY= -0.0002 N-N= 6.586055067813D+02 E-N=-2.482280023287D+03 KE= 4.957890985705D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163905 29.027124 2 O -19.163900 29.027155 3 O -10.286457 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187134 15.882029 7 O -10.187129 15.888997 8 O -10.186835 15.885209 9 O -10.186669 15.891337 10 O -10.168971 15.876889 11 O -10.168463 15.886274 12 O -1.082299 2.281184 13 O -0.993385 2.765546 14 O -0.837185 1.387756 15 O -0.757766 1.701610 16 O -0.738129 1.479143 17 O -0.733937 1.508600 18 O -0.638595 1.878888 19 O -0.608258 1.658016 20 O -0.605050 1.474641 21 O -0.588938 1.404261 22 O -0.528068 1.220365 23 O -0.500992 1.094774 24 O -0.491872 1.131490 25 O -0.473675 1.379830 26 O -0.455841 1.073751 27 O -0.443112 1.579166 28 O -0.425373 1.499240 29 O -0.410445 1.463118 30 O -0.399142 1.225078 31 O -0.392708 1.412499 32 O -0.383718 1.619334 33 O -0.360427 1.478118 34 O -0.355801 1.406820 35 O -0.342289 2.175734 36 O -0.331818 1.831840 37 O -0.323118 1.599591 38 O -0.319424 1.390279 39 O -0.273360 1.543139 40 O -0.198838 1.477059 41 O -0.186869 1.722645 42 V 0.005920 1.530643 43 V 0.019102 1.559253 44 V 0.078059 0.905446 45 V 0.101097 1.301782 46 V 0.106975 1.765953 47 V 0.113312 0.960019 48 V 0.129691 1.412792 49 V 0.136534 1.020816 50 V 0.141429 1.650610 51 V 0.145590 1.326914 52 V 0.165782 1.506863 53 V 0.171158 1.266012 54 V 0.177468 2.081806 55 V 0.186048 1.325520 56 V 0.193995 1.257314 57 V 0.201054 1.189932 58 V 0.204918 1.857683 59 V 0.242646 1.294879 60 V 0.243550 1.344147 61 V 0.246196 1.479929 62 V 0.309021 1.659787 63 V 0.313256 1.479153 64 V 0.327753 1.970009 65 V 0.360820 2.360505 66 V 0.434730 1.985502 67 V 0.467524 1.773561 68 V 0.477464 1.914397 69 V 0.497653 1.773058 70 V 0.506209 2.037236 71 V 0.524942 2.185373 72 V 0.535787 2.539164 73 V 0.537508 1.838507 74 V 0.567291 1.920582 75 V 0.568551 2.043435 76 V 0.577413 1.970512 77 V 0.583396 2.334111 78 V 0.604429 2.045906 79 V 0.641477 2.022177 80 V 0.652261 2.614666 81 V 0.659469 2.489349 82 V 0.688216 2.482707 83 V 0.702205 2.264475 84 V 0.726611 2.406895 85 V 0.744900 2.523372 86 V 0.774377 2.631462 87 V 0.775896 2.353620 88 V 0.801065 2.692997 89 V 0.816243 2.476526 90 V 0.837226 2.554476 91 V 0.837935 2.585405 92 V 0.848577 2.554620 93 V 0.848773 2.770738 94 V 0.863251 2.746168 95 V 0.864886 2.527253 96 V 0.880519 2.371541 97 V 0.884227 2.798313 98 V 0.892385 2.699326 99 V 0.893260 2.452161 100 V 0.907815 2.747473 101 V 0.938232 2.572221 102 V 0.944830 2.524366 103 V 0.954400 2.755042 104 V 0.962553 2.530179 105 V 0.982520 2.441548 106 V 1.029855 2.689985 107 V 1.064489 2.450808 108 V 1.086263 2.994125 109 V 1.122032 2.877277 110 V 1.144943 2.503239 111 V 1.147208 2.553961 112 V 1.196594 2.585878 113 V 1.224670 2.451410 114 V 1.231779 2.876977 115 V 1.245489 2.478283 116 V 1.297414 2.511374 117 V 1.344880 2.607503 118 V 1.374647 3.124209 119 V 1.431264 2.578135 120 V 1.440112 2.656659 121 V 1.463577 2.576138 122 V 1.476331 2.705591 123 V 1.480445 2.654422 124 V 1.543892 2.793768 125 V 1.580757 2.915849 126 V 1.633094 2.802615 127 V 1.652830 2.866697 128 V 1.657455 2.802557 129 V 1.710518 2.860731 130 V 1.726731 2.975200 131 V 1.756311 2.871174 132 V 1.763776 3.101067 133 V 1.787085 3.000131 134 V 1.854146 3.079438 135 V 1.867181 3.244065 136 V 1.890514 3.359300 137 V 1.904246 3.244857 138 V 1.937031 3.850784 139 V 1.971105 3.351448 140 V 1.985209 3.390086 141 V 1.994309 3.626931 142 V 2.017012 3.348483 143 V 2.027819 3.710522 144 V 2.029066 3.573598 145 V 2.070521 3.515213 146 V 2.094941 3.415749 147 V 2.120238 3.509906 148 V 2.152095 3.660052 149 V 2.172397 3.668746 150 V 2.198731 3.524763 151 V 2.241601 3.550265 152 V 2.248892 3.642869 153 V 2.288162 3.667085 154 V 2.297462 3.636151 155 V 2.319304 3.622421 156 V 2.328104 3.671571 157 V 2.367131 3.732893 158 V 2.406996 3.698379 159 V 2.410544 3.830559 160 V 2.447963 3.862695 161 V 2.458518 3.838771 162 V 2.462208 3.861131 163 V 2.515033 3.921315 164 V 2.548412 4.010380 165 V 2.594695 4.321061 166 V 2.632887 4.380288 167 V 2.658533 4.255583 168 V 2.685527 4.264764 169 V 2.695440 4.394476 170 V 2.700886 4.328830 171 V 2.735164 4.248724 172 V 2.755508 4.280758 173 V 2.839763 4.447428 174 V 2.853371 4.627063 175 V 2.869590 4.634600 176 V 2.939300 4.756041 177 V 3.125332 4.954366 178 V 3.132978 4.821369 179 V 4.015996 10.859625 180 V 4.118488 10.602730 181 V 4.151372 10.153216 182 V 4.247222 10.260295 183 V 4.287175 10.375113 184 V 4.390001 10.568950 185 V 4.421295 10.507623 186 V 4.464738 10.424750 187 V 4.521902 10.546747 188 V 4.645713 10.712815 189 V 4.892653 11.636429 Total kinetic energy from orbitals= 4.957890985705D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.002 173.590 -16.428 -0.001 165.686 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 0.004974107 0.015249062 0.013688155 2 6 0.004974365 -0.015252802 0.013691986 3 1 -0.001478569 -0.000387577 -0.000140673 4 1 -0.001478777 0.000388082 -0.000140349 5 6 0.014050053 -0.008922930 -0.000102139 6 1 -0.000764716 -0.000224303 0.004952984 7 1 -0.005671573 0.002516885 -0.003752567 8 6 0.014050221 0.008925232 -0.000098657 9 1 -0.005670475 -0.002517848 -0.003753006 10 1 -0.000765262 0.000224015 0.004953479 11 6 0.022879258 0.000000422 -0.021295898 12 6 -0.004293078 -0.014646406 0.020483708 13 6 -0.004289649 0.014644334 0.020489049 14 1 -0.008498224 0.000000444 -0.002825920 15 1 -0.000364145 -0.003915084 -0.011769340 16 1 -0.000564212 -0.000000743 0.007630681 17 6 -0.011018871 -0.001660131 -0.018265174 18 1 0.001651261 0.000154155 0.003612626 19 6 -0.011022595 0.001665375 -0.018256140 20 1 0.001650602 -0.000155997 0.003613424 21 8 -0.003995144 -0.018075727 -0.000473220 22 8 -0.003989190 0.018075785 -0.000469482 23 1 -0.000365384 0.003915757 -0.011773526 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879258 RMS 0.009298235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478846 RMS 0.003591244 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41541 0.41729 0.43882 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D81 1 0.55188 0.55185 0.18633 -0.18632 0.14234 D70 R17 D11 D5 D14 1 -0.14234 -0.13194 0.12184 -0.12183 0.12041 RFO step: Lambda0=4.221423760D-03 Lambda=-1.19711190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930130 RMS(Int)= 0.00049642 Iteration 2 RMS(Cart)= 0.00048850 RMS(Int)= 0.00016081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01157 0.00000 0.00280 0.00251 2.66314 R2 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R3 2.62363 0.01190 0.00000 -0.00454 -0.00468 2.61895 R4 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R5 2.62363 0.01190 0.00000 -0.00453 -0.00467 2.61895 R6 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R7 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R8 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R9 2.85367 0.00361 0.00000 0.00564 0.00559 2.85927 R10 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R11 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R12 2.85368 0.00361 0.00000 0.00563 0.00559 2.85927 R13 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R14 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R15 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R16 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R17 2.64439 0.00248 0.00000 -0.02291 -0.02275 2.62163 R18 4.04782 0.00083 0.00000 0.18361 0.18373 4.23155 R19 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63641 R20 2.02812 0.00530 0.00000 0.00886 0.00886 2.03698 R21 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R22 4.04771 0.00083 0.00000 0.18362 0.18374 4.23145 R23 2.66727 -0.00893 0.00000 -0.03077 -0.03085 2.63642 R24 2.05833 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R25 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 A1 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A2 2.06024 -0.00029 0.00000 0.00496 0.00481 2.06504 A3 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A4 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A5 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A7 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A8 1.92714 0.00171 0.00000 0.00918 0.00917 1.93630 A9 1.93894 -0.00149 0.00000 -0.00834 -0.00826 1.93068 A10 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90288 A11 1.87874 0.00169 0.00000 0.00319 0.00325 1.88198 A12 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A13 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A14 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A15 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A16 1.83855 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A17 1.87873 0.00169 0.00000 0.00320 0.00325 1.88198 A18 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A19 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A20 1.89742 0.00171 0.00000 0.01534 0.01503 1.91245 A21 1.89741 0.00171 0.00000 0.01534 0.01503 1.91245 A22 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A23 1.88612 0.00076 0.00000 0.01879 0.01839 1.90451 A24 1.85872 0.00364 0.00000 0.01216 0.01207 1.87079 A25 1.88255 -0.00062 0.00000 -0.00886 -0.00864 1.87391 A26 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A27 2.29953 -0.00319 0.00000 -0.03811 -0.03820 2.26134 A28 1.77891 0.00558 0.00000 0.01671 0.01662 1.79554 A29 1.53313 0.00226 0.00000 0.00132 0.00048 1.53361 A30 1.94731 0.00302 0.00000 0.03835 0.03848 1.98579 A31 2.29950 -0.00319 0.00000 -0.03810 -0.03818 2.26131 A32 1.88256 -0.00061 0.00000 -0.00885 -0.00863 1.87392 A33 1.90619 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A34 1.53323 0.00226 0.00000 0.00129 0.00045 1.53368 A35 1.94732 0.00302 0.00000 0.03834 0.03847 1.98579 A36 1.77885 0.00558 0.00000 0.01673 0.01665 1.79550 A37 2.09447 0.00006 0.00000 0.00586 0.00601 2.10048 A38 1.70232 0.00252 0.00000 0.00319 0.00320 1.70552 A39 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A40 1.66230 0.00102 0.00000 -0.01265 -0.01281 1.64949 A41 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A42 1.71223 0.00001 0.00000 0.00309 0.00328 1.71551 A43 2.09448 0.00006 0.00000 0.00586 0.00601 2.10049 A44 1.70227 0.00252 0.00000 0.00320 0.00321 1.70548 A45 2.09657 -0.00076 0.00000 -0.00754 -0.00768 2.08889 A46 1.66230 0.00102 0.00000 -0.01265 -0.01282 1.64948 A47 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02030 A48 1.71224 0.00001 0.00000 0.00309 0.00328 1.71552 A49 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 A50 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.95165 0.00154 0.00000 0.02831 0.02843 -2.92321 D3 2.95166 -0.00154 0.00000 -0.02831 -0.02844 2.92322 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.61840 0.00355 0.00000 -0.01815 -0.01812 0.60029 D6 -1.13623 0.00078 0.00000 -0.00660 -0.00639 -1.14262 D7 -2.95056 -0.00061 0.00000 -0.01018 -0.01013 -2.96070 D8 -2.71460 0.00202 0.00000 -0.04605 -0.04607 -2.76067 D9 1.81395 -0.00074 0.00000 -0.03450 -0.03434 1.77961 D10 -0.00038 -0.00214 0.00000 -0.03809 -0.03808 -0.03847 D11 -0.61842 -0.00355 0.00000 0.01815 0.01812 -0.60031 D12 1.13624 -0.00078 0.00000 0.00660 0.00639 1.14263 D13 2.95058 0.00061 0.00000 0.01017 0.01013 2.96071 D14 2.71459 -0.00202 0.00000 0.04606 0.04607 2.76065 D15 -1.81394 0.00074 0.00000 0.03450 0.03434 -1.77960 D16 0.00041 0.00214 0.00000 0.03808 0.03808 0.03849 D17 -2.01380 -0.00044 0.00000 -0.00256 -0.00259 -2.01639 D18 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D19 2.18110 -0.00176 0.00000 -0.00413 -0.00420 2.17690 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 2.01374 0.00044 0.00000 0.00256 0.00259 2.01633 D22 -2.08832 -0.00132 0.00000 -0.00157 -0.00161 -2.08993 D23 2.08827 0.00132 0.00000 0.00157 0.00161 2.08988 D24 -2.18114 0.00176 0.00000 0.00412 0.00420 -2.17695 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D26 -2.76312 -0.00298 0.00000 0.01344 0.01348 -2.74964 D27 -0.98585 0.00062 0.00000 0.01075 0.01067 -0.97519 D28 0.78696 0.00100 0.00000 0.00865 0.00864 0.79561 D29 1.51555 -0.00251 0.00000 0.01671 0.01672 1.53227 D30 -2.99037 0.00109 0.00000 0.01402 0.01391 -2.97646 D31 -1.21755 0.00147 0.00000 0.01192 0.01189 -1.20567 D32 -0.58845 -0.00301 0.00000 0.01888 0.01880 -0.56965 D33 1.18882 0.00059 0.00000 0.01618 0.01598 1.20481 D34 2.96164 0.00097 0.00000 0.01408 0.01396 2.97560 D35 0.58848 0.00301 0.00000 -0.01887 -0.01879 0.56969 D36 -1.18884 -0.00059 0.00000 -0.01617 -0.01597 -1.20481 D37 -2.96164 -0.00097 0.00000 -0.01407 -0.01395 -2.97559 D38 -1.51551 0.00251 0.00000 -0.01671 -0.01672 -1.53223 D39 2.99035 -0.00109 0.00000 -0.01401 -0.01389 2.97646 D40 1.21755 -0.00147 0.00000 -0.01191 -0.01187 1.20567 D41 2.76316 0.00298 0.00000 -0.01344 -0.01348 2.74968 D42 0.98583 -0.00062 0.00000 -0.01074 -0.01065 0.97518 D43 -0.78697 -0.00101 0.00000 -0.00864 -0.00863 -0.79560 D44 1.88885 0.00396 0.00000 0.05223 0.05245 1.94129 D45 -2.17562 -0.00393 0.00000 -0.01702 -0.01729 -2.19291 D46 -0.15277 -0.00084 0.00000 0.02008 0.02009 -0.13268 D47 -1.88885 -0.00396 0.00000 -0.05224 -0.05246 -1.94130 D48 2.17562 0.00393 0.00000 0.01701 0.01728 2.19290 D49 0.15277 0.00084 0.00000 -0.02009 -0.02010 0.13267 D50 1.80770 0.00091 0.00000 -0.02778 -0.02745 1.78025 D51 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D52 -1.92007 -0.00473 0.00000 -0.01441 -0.01436 -1.93443 D53 -2.55540 0.00564 0.00000 -0.01339 -0.01311 -2.56851 D54 1.92001 0.00473 0.00000 0.01440 0.01435 1.93437 D55 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D56 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D57 -1.80770 -0.00091 0.00000 0.02777 0.02744 -1.78026 D58 2.55548 -0.00564 0.00000 0.01335 0.01307 2.56855 D59 0.99938 -0.00063 0.00000 -0.00379 -0.00368 0.99569 D60 -1.11672 -0.00138 0.00000 -0.00775 -0.00775 -1.12448 D61 3.12900 -0.00079 0.00000 -0.01007 -0.01006 3.11894 D62 -1.00651 0.00050 0.00000 -0.00646 -0.00622 -1.01274 D63 -3.12261 -0.00025 0.00000 -0.01041 -0.01029 -3.13291 D64 1.12311 0.00034 0.00000 -0.01274 -0.01260 1.11051 D65 -2.95427 -0.00331 0.00000 -0.04669 -0.04664 -3.00092 D66 1.21281 -0.00406 0.00000 -0.05065 -0.05071 1.16210 D67 -0.82465 -0.00347 0.00000 -0.05297 -0.05301 -0.87767 D68 -0.09658 -0.00019 0.00000 0.01349 0.01339 -0.08319 D69 1.89185 0.00059 0.00000 0.01092 0.01100 1.90285 D70 -2.77842 0.00602 0.00000 0.02787 0.02796 -2.75046 D71 -0.99927 0.00063 0.00000 0.00378 0.00367 -0.99560 D72 1.11683 0.00138 0.00000 0.00773 0.00774 1.12457 D73 -3.12888 0.00079 0.00000 0.01005 0.01004 -3.11885 D74 2.95438 0.00331 0.00000 0.04668 0.04663 3.00101 D75 -1.21270 0.00406 0.00000 0.05063 0.05069 -1.16201 D76 0.82476 0.00347 0.00000 0.05295 0.05300 0.87776 D77 1.00659 -0.00050 0.00000 0.00646 0.00622 1.01281 D78 3.12270 0.00025 0.00000 0.01041 0.01029 3.13298 D79 -1.12302 -0.00034 0.00000 0.01273 0.01259 -1.11043 D80 0.09657 0.00019 0.00000 -0.01346 -0.01336 0.08321 D81 2.77835 -0.00602 0.00000 -0.02784 -0.02793 2.75042 D82 -1.89184 -0.00059 0.00000 -0.01091 -0.01099 -1.90283 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190893 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-4.002831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535837 0.433130 0.033113 2 6 0 0.535779 1.842403 0.033182 3 1 0 0.059021 -0.110721 0.844598 4 1 0 0.058919 2.386135 0.844721 5 6 0 1.977583 0.361710 -2.027307 6 1 0 1.880400 -0.031513 -3.050353 7 1 0 2.955977 0.002443 -1.669260 8 6 0 1.977531 1.914146 -2.027220 9 1 0 2.955889 2.273443 -1.669104 10 1 0 1.880347 2.307476 -3.050224 11 6 0 -2.562594 1.137829 -1.173929 12 6 0 -0.793296 0.444212 -2.416706 13 6 0 -0.793297 1.831521 -2.416667 14 1 0 -2.459405 1.137800 -0.081966 15 1 0 -0.440871 2.518112 -3.169206 16 1 0 -3.614449 1.137829 -1.490203 17 6 0 0.911265 2.499898 -1.127595 18 1 0 0.759548 3.574830 -1.211575 19 6 0 0.911383 -0.224221 -1.127725 20 1 0 0.759748 -1.299155 -1.211822 21 8 0 -1.910216 2.288801 -1.716818 22 8 0 -1.910202 -0.013113 -1.716874 23 1 0 -0.440840 -0.242356 -3.169250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409273 0.000000 3 H 1.087031 2.168039 0.000000 4 H 2.168037 1.087031 2.496856 0.000000 5 C 2.515763 2.918367 3.485959 4.003513 0.000000 6 H 3.395807 3.850682 4.300505 4.932992 1.100314 7 H 2.990091 3.484411 3.837270 4.516086 1.102056 8 C 2.918366 2.515760 4.003512 3.485956 1.552436 9 H 3.484386 2.990068 4.516059 3.837246 2.177180 10 H 3.850694 3.395813 4.933006 4.300509 2.200413 11 C 3.399092 3.399038 3.536410 3.536318 4.684423 12 C 2.787173 3.118226 3.416212 3.890275 2.799323 13 C 3.118255 2.787171 3.890322 3.416214 3.160652 14 H 3.079168 3.079099 2.959695 2.959567 4.906478 15 H 3.944104 3.415511 4.824032 4.047075 3.435538 16 H 4.476825 4.476776 4.528196 4.528108 5.671125 17 C 2.399942 1.385891 3.381006 2.151620 2.553108 18 H 3.386676 2.144946 4.278070 2.476334 3.531737 19 C 1.385890 2.399941 2.151618 3.381005 1.513059 20 H 2.144950 3.386677 2.476339 4.278071 2.215087 21 O 3.533971 3.040504 4.024482 3.232405 4.350294 22 O 3.040509 3.533902 3.232415 4.024375 3.918129 23 H 3.415452 3.944056 4.046995 4.823969 2.741842 6 7 8 9 10 6 H 0.000000 7 H 1.750839 0.000000 8 C 2.200415 2.177178 0.000000 9 H 2.894365 2.271000 1.102056 0.000000 10 H 2.338990 2.894343 1.100314 1.750840 0.000000 11 C 4.962714 5.655889 4.684390 5.655836 4.962689 12 C 2.788633 3.848492 3.160679 4.238088 3.319860 13 C 3.319806 4.238066 2.799282 3.848447 2.788602 14 H 5.386327 5.756292 4.906437 5.756223 5.386292 15 H 3.450074 4.485199 2.741819 3.721310 2.333790 16 H 5.830505 6.670207 5.671092 6.670155 5.830482 17 C 3.323291 3.272848 1.513060 2.127205 2.161630 18 H 4.200372 4.218499 2.215091 2.593619 2.498601 19 C 2.161626 2.127206 2.553111 3.272831 3.323309 20 H 2.498594 2.593613 3.531738 4.218483 4.200387 21 O 4.640145 5.376759 3.918072 4.866363 4.018294 22 O 4.018354 4.866437 4.350300 5.376752 4.640175 23 H 2.333827 3.721326 3.435586 4.485248 3.450177 11 12 13 14 15 11 C 0.000000 12 C 2.270686 0.000000 13 C 2.270687 1.387309 0.000000 14 H 1.096828 2.950931 2.950931 0.000000 15 H 3.223046 2.234171 1.077927 3.938375 0.000000 16 H 1.098375 3.049330 3.049334 1.821335 3.846534 17 C 3.731632 2.965330 2.239189 3.782865 2.448832 18 H 4.120318 3.696544 2.627300 4.192468 2.527841 19 C 3.731733 2.239242 2.965363 3.782978 3.676496 20 H 4.120471 2.627360 3.696583 4.192644 4.454701 21 O 1.430057 2.267126 1.395135 2.073440 2.078699 22 O 1.430060 1.395131 2.267126 2.073439 3.267308 23 H 3.223051 1.077925 2.234182 3.938370 2.760467 16 17 18 19 20 16 H 0.000000 17 C 4.740127 0.000000 18 H 5.014824 1.088829 0.000000 19 C 4.740224 2.724119 3.803009 0.000000 20 H 5.014976 3.803006 4.873985 1.088829 0.000000 21 O 2.068937 2.890069 3.006124 3.824099 4.500795 22 O 2.068938 3.824023 4.500692 2.890156 3.006262 23 H 3.846544 3.676479 4.454698 2.448808 2.527797 21 22 23 21 O 0.000000 22 O 2.301914 0.000000 23 H 3.267320 2.078695 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 -0.700272 0.704719 1.465533 2 6 0 -0.700220 -0.704554 1.465602 3 1 0 -0.246963 1.248569 2.290381 4 1 0 -0.246870 -1.248288 2.290504 5 6 0 -2.082233 0.776144 -0.635454 6 1 0 -1.955701 1.169369 -1.655285 7 1 0 -3.070509 1.135414 -0.305660 8 6 0 -2.082188 -0.776291 -0.635367 9 1 0 -3.070431 -1.135586 -0.305504 10 1 0 -1.955658 -1.169621 -1.655157 11 6 0 2.431553 0.000013 0.347996 12 6 0 0.698688 0.693636 -0.945094 13 6 0 0.698684 -0.693673 -0.945056 14 1 0 2.297038 0.000041 1.436544 15 1 0 0.368020 -1.380262 -1.707409 16 1 0 3.492059 0.000010 0.062069 17 6 0 -1.042207 -1.362047 0.294516 18 1 0 -0.888143 -2.436979 0.214929 19 6 0 -1.042314 1.362072 0.294386 20 1 0 -0.888323 2.437006 0.214680 21 8 0 1.795036 -1.150957 -0.213411 22 8 0 1.795030 1.150957 -0.213465 23 1 0 0.367998 1.380205 -1.707452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376426 1.0404630 0.9659897 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9184443312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000001 0.013852 0.000001 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121357 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 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 0.002930137 0.004708708 0.004933782 2 6 0.002930191 -0.004709534 0.004934855 3 1 -0.000908240 -0.000056788 -0.000292584 4 1 -0.000908298 0.000056952 -0.000292545 5 6 0.004726217 -0.002882607 0.000219432 6 1 -0.000432897 -0.000035554 0.001384137 7 1 -0.001480887 0.000607291 -0.001113158 8 6 0.004726569 0.002883177 0.000220803 9 1 -0.001480557 -0.000607708 -0.001113200 10 1 -0.000432969 0.000035556 0.001384288 11 6 0.005968394 0.000000186 -0.006590370 12 6 -0.000435548 -0.006644533 0.006959646 13 6 -0.000435580 0.006643304 0.006962390 14 1 -0.002966505 0.000000049 -0.000671462 15 1 -0.000160487 -0.002436321 -0.004638409 16 1 -0.000466443 -0.000000165 0.002492156 17 6 -0.004621322 -0.000731672 -0.006811049 18 1 0.000906984 0.000172003 0.001928650 19 6 -0.004622626 0.000733313 -0.006808343 20 1 0.000906746 -0.000172604 0.001929201 21 8 -0.001791890 -0.004434397 -0.000189857 22 8 -0.001789504 0.004434280 -0.000188098 23 1 -0.000161484 0.002437064 -0.004640264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962390 RMS 0.003212374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890217 RMS 0.001175580 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41539 0.41745 0.43862 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D70 1 0.55904 0.55902 0.17959 -0.17958 -0.14573 D81 R17 D11 D5 D14 1 0.14573 -0.12719 0.11962 -0.11962 0.11607 RFO step: Lambda0=5.924375643D-04 Lambda=-2.37142272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506217 RMS(Int)= 0.00048816 Iteration 2 RMS(Cart)= 0.00053738 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R2 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R3 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R4 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R5 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R6 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R7 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R8 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R9 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R10 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R11 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R12 2.85927 0.00122 0.00000 0.00297 0.00296 2.86223 R13 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R14 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R15 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R16 2.70242 -0.00360 0.00000 -0.01190 -0.01186 2.69056 R17 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R18 4.23155 0.00085 0.00000 0.11068 0.11071 4.34227 R19 2.63641 -0.00146 0.00000 -0.01139 -0.01141 2.62501 R20 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R21 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R22 4.23145 0.00085 0.00000 0.11076 0.11079 4.34225 R23 2.63642 -0.00146 0.00000 -0.01140 -0.01141 2.62501 R24 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R25 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 A1 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A2 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A5 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A6 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A7 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A8 1.93630 0.00054 0.00000 0.00177 0.00177 1.93808 A9 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A10 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A11 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A12 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A13 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A14 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A15 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A16 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A17 1.88198 0.00060 0.00000 0.00301 0.00303 1.88502 A18 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A19 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A20 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A21 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A22 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A23 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A24 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A25 1.87391 -0.00034 0.00000 -0.00521 -0.00514 1.86877 A26 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90690 A27 2.26134 -0.00151 0.00000 -0.03792 -0.03788 2.22346 A28 1.79554 0.00236 0.00000 0.01204 0.01203 1.80757 A29 1.53361 0.00095 0.00000 0.01028 0.00992 1.54353 A30 1.98579 0.00117 0.00000 0.02803 0.02796 2.01376 A31 2.26131 -0.00151 0.00000 -0.03790 -0.03786 2.22345 A32 1.87392 -0.00034 0.00000 -0.00523 -0.00516 1.86877 A33 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90690 A34 1.53368 0.00095 0.00000 0.01023 0.00987 1.54355 A35 1.98579 0.00117 0.00000 0.02803 0.02797 2.01376 A36 1.79550 0.00236 0.00000 0.01206 0.01205 1.80755 A37 2.10048 -0.00011 0.00000 0.00311 0.00317 2.10365 A38 1.70552 0.00112 0.00000 0.00240 0.00243 1.70795 A39 2.08888 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A40 1.64949 0.00032 0.00000 -0.00912 -0.00920 1.64029 A41 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A42 1.71551 0.00007 0.00000 0.01325 0.01334 1.72885 A43 2.10049 -0.00011 0.00000 0.00311 0.00317 2.10366 A44 1.70548 0.00112 0.00000 0.00243 0.00245 1.70794 A45 2.08889 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A46 1.64948 0.00032 0.00000 -0.00911 -0.00920 1.64029 A47 2.02030 -0.00020 0.00000 0.00407 0.00410 2.02440 A48 1.71552 0.00007 0.00000 0.01325 0.01334 1.72886 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.92321 0.00073 0.00000 0.03062 0.03068 -2.89254 D3 2.92322 -0.00073 0.00000 -0.03063 -0.03069 2.89253 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.60029 0.00134 0.00000 -0.01199 -0.01198 0.58831 D6 -1.14262 0.00029 0.00000 -0.00345 -0.00336 -1.14598 D7 -2.96070 -0.00040 0.00000 -0.01791 -0.01784 -2.97854 D8 -2.76067 0.00062 0.00000 -0.04244 -0.04245 -2.80312 D9 1.77961 -0.00043 0.00000 -0.03389 -0.03383 1.74577 D10 -0.03847 -0.00112 0.00000 -0.04836 -0.04831 -0.08678 D11 -0.60031 -0.00134 0.00000 0.01200 0.01199 -0.58831 D12 1.14263 -0.00029 0.00000 0.00345 0.00336 1.14599 D13 2.96071 0.00040 0.00000 0.01790 0.01783 2.97854 D14 2.76065 -0.00062 0.00000 0.04245 0.04246 2.80311 D15 -1.77960 0.00043 0.00000 0.03389 0.03383 -1.74577 D16 0.03849 0.00112 0.00000 0.04834 0.04829 0.08678 D17 -2.01639 -0.00017 0.00000 -0.00172 -0.00173 -2.01812 D18 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D19 2.17690 -0.00068 0.00000 -0.00610 -0.00612 2.17078 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 2.01633 0.00017 0.00000 0.00172 0.00173 2.01807 D22 -2.08993 -0.00050 0.00000 -0.00438 -0.00439 -2.09432 D23 2.08988 0.00050 0.00000 0.00438 0.00439 2.09426 D24 -2.17695 0.00068 0.00000 0.00610 0.00612 -2.17083 D25 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D26 -2.74964 -0.00111 0.00000 0.01421 0.01421 -2.73543 D27 -0.97519 0.00039 0.00000 0.01209 0.01206 -0.96313 D28 0.79561 0.00059 0.00000 0.02308 0.02310 0.81870 D29 1.53227 -0.00098 0.00000 0.01523 0.01522 1.54749 D30 -2.97646 0.00052 0.00000 0.01311 0.01307 -2.96339 D31 -1.20567 0.00072 0.00000 0.02410 0.02411 -1.18156 D32 -0.56965 -0.00117 0.00000 0.01225 0.01222 -0.55743 D33 1.20481 0.00033 0.00000 0.01013 0.01008 1.21488 D34 2.97560 0.00053 0.00000 0.02112 0.02111 2.99671 D35 0.56969 0.00117 0.00000 -0.01225 -0.01223 0.55747 D36 -1.20481 -0.00033 0.00000 -0.01010 -0.01005 -1.21486 D37 -2.97559 -0.00053 0.00000 -0.02109 -0.02109 -2.99668 D38 -1.53223 0.00098 0.00000 -0.01523 -0.01522 -1.54745 D39 2.97646 -0.00052 0.00000 -0.01308 -0.01304 2.96341 D40 1.20567 -0.00072 0.00000 -0.02407 -0.02408 1.18159 D41 2.74968 0.00111 0.00000 -0.01421 -0.01421 2.73547 D42 0.97518 -0.00039 0.00000 -0.01206 -0.01203 0.96315 D43 -0.79560 -0.00059 0.00000 -0.02305 -0.02307 -0.81867 D44 1.94129 0.00148 0.00000 0.06287 0.06285 2.00415 D45 -2.19291 -0.00124 0.00000 0.02875 0.02871 -2.16420 D46 -0.13268 -0.00015 0.00000 0.05045 0.05045 -0.08223 D47 -1.94130 -0.00148 0.00000 -0.06287 -0.06285 -2.00415 D48 2.19290 0.00124 0.00000 -0.02875 -0.02871 2.16419 D49 0.13267 0.00015 0.00000 -0.05045 -0.05045 0.08223 D50 1.78025 0.00026 0.00000 -0.00932 -0.00927 1.77099 D51 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D52 -1.93443 -0.00208 0.00000 -0.01243 -0.01239 -1.94682 D53 -2.56851 0.00234 0.00000 0.00311 0.00313 -2.56539 D54 1.93437 0.00208 0.00000 0.01245 0.01241 1.94678 D55 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D56 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D57 -1.78026 -0.00026 0.00000 0.00928 0.00923 -1.77103 D58 2.56855 -0.00234 0.00000 -0.00317 -0.00318 2.56537 D59 0.99569 -0.00027 0.00000 -0.00275 -0.00271 0.99298 D60 -1.12448 -0.00043 0.00000 -0.00447 -0.00449 -1.12896 D61 3.11894 -0.00031 0.00000 -0.00893 -0.00891 3.11003 D62 -1.01274 -0.00004 0.00000 -0.00867 -0.00850 -1.02123 D63 -3.13291 -0.00020 0.00000 -0.01039 -0.01027 3.14001 D64 1.11051 -0.00007 0.00000 -0.01485 -0.01469 1.09582 D65 -3.00092 -0.00161 0.00000 -0.04060 -0.04060 -3.04151 D66 1.16210 -0.00176 0.00000 -0.04232 -0.04237 1.11973 D67 -0.87767 -0.00164 0.00000 -0.04678 -0.04679 -0.92446 D68 -0.08319 -0.00001 0.00000 0.03192 0.03181 -0.05138 D69 1.90285 0.00032 0.00000 0.03271 0.03268 1.93553 D70 -2.75046 0.00276 0.00000 0.05686 0.05713 -2.69333 D71 -0.99560 0.00027 0.00000 0.00272 0.00268 -0.99292 D72 1.12457 0.00043 0.00000 0.00444 0.00445 1.12902 D73 -3.11885 0.00031 0.00000 0.00889 0.00887 -3.10997 D74 3.00101 0.00161 0.00000 0.04057 0.04056 3.04157 D75 -1.16201 0.00176 0.00000 0.04229 0.04233 -1.11968 D76 0.87776 0.00164 0.00000 0.04675 0.04676 0.92452 D77 1.01281 0.00004 0.00000 0.00865 0.00847 1.02129 D78 3.13298 0.00019 0.00000 0.01037 0.01024 -3.13996 D79 -1.11043 0.00007 0.00000 0.01482 0.01466 -1.09577 D80 0.08321 0.00001 0.00000 -0.03192 -0.03181 0.05140 D81 2.75042 -0.00276 0.00000 -0.05681 -0.05707 2.69335 D82 -1.90283 -0.00032 0.00000 -0.03270 -0.03268 -1.93550 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217525 0.001800 NO RMS Displacement 0.035037 0.001200 NO Predicted change in Energy=-9.745921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585080 0.432222 0.057117 2 6 0 0.585032 1.843336 0.057185 3 1 0 0.092463 -0.108527 0.861780 4 1 0 0.092375 2.383972 0.861899 5 6 0 1.989521 0.359003 -2.030774 6 1 0 1.861300 -0.035310 -3.047784 7 1 0 2.974662 0.000124 -1.702286 8 6 0 1.989485 1.916850 -2.030681 9 1 0 2.974601 2.275735 -1.702122 10 1 0 1.861275 2.311277 -3.047648 11 6 0 -2.607415 1.137809 -1.210433 12 6 0 -0.822347 0.446834 -2.409091 13 6 0 -0.822365 1.828898 -2.409050 14 1 0 -2.574514 1.137781 -0.113717 15 1 0 -0.460031 2.485027 -3.187114 16 1 0 -3.650902 1.137802 -1.557780 17 6 0 0.944658 2.503476 -1.104233 18 1 0 0.802422 3.581128 -1.166962 19 6 0 0.944744 -0.227781 -1.104368 20 1 0 0.802581 -1.305437 -1.167201 21 8 0 -1.934298 2.287008 -1.713835 22 8 0 -1.934263 -0.011345 -1.713893 23 1 0 -0.460003 -0.209242 -3.187196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 H 1.087457 2.167894 0.000000 4 H 2.167893 1.087457 2.492498 0.000000 5 C 2.517360 2.921542 3.490599 4.008394 0.000000 6 H 3.389355 3.846947 4.291717 4.926220 1.098286 7 H 2.998718 3.493351 3.859185 4.534904 1.098727 8 C 2.921537 2.517356 4.008388 3.490595 1.557847 9 H 3.493318 2.998695 4.534867 3.859165 2.179967 10 H 3.846958 3.389359 4.926233 4.291719 2.204961 11 C 3.506645 3.506614 3.624467 3.624410 4.734060 12 C 2.839585 3.164404 3.441496 3.910063 2.838563 13 C 3.164424 2.839593 3.910096 3.441506 3.195369 14 H 3.241918 3.241873 3.101233 3.101147 5.011189 15 H 3.978856 3.468342 4.839970 4.087771 3.443458 16 H 4.587949 4.587921 4.628216 4.628164 5.713547 17 C 2.401692 1.383477 3.378461 2.146240 2.559098 18 H 3.385442 2.136754 4.270057 2.460412 3.540829 19 C 1.383477 2.401692 2.146239 3.378460 1.514629 20 H 2.136754 3.385442 2.460412 4.270056 2.219222 21 O 3.594965 3.111331 4.059574 3.278904 4.383379 22 O 3.111320 3.594913 3.278895 4.059495 3.953941 23 H 3.468319 3.978841 4.087734 4.839943 2.767740 6 7 8 9 10 6 H 0.000000 7 H 1.746767 0.000000 8 C 2.204962 2.179967 0.000000 9 H 2.896752 2.275610 1.098728 0.000000 10 H 2.346586 2.896732 1.098286 1.746768 0.000000 11 C 4.972070 5.718027 4.734048 5.718002 4.972080 12 C 2.800420 3.887982 3.195395 4.273348 3.329524 13 C 3.329460 4.273329 2.838556 3.887976 2.800432 14 H 5.446222 5.883126 5.011167 5.883082 5.446216 15 H 3.429298 4.491834 2.767723 3.747760 2.331974 16 H 5.829294 6.724083 5.713538 6.724062 5.829309 17 C 3.326117 3.278011 1.514629 2.128382 2.157311 18 H 4.211572 4.222415 2.219223 2.590138 2.504132 19 C 2.157310 2.128383 2.559098 3.277990 3.326136 20 H 2.504137 2.590124 3.540830 4.222393 4.211595 21 O 4.645336 5.415521 3.953921 4.908927 4.023186 22 O 4.023199 4.908952 4.383388 5.415516 4.645383 23 H 2.331981 3.747762 3.443514 4.491888 3.429405 11 12 13 14 15 11 C 0.000000 12 C 2.258472 0.000000 13 C 2.258471 1.382064 0.000000 14 H 1.097209 2.969215 2.969212 0.000000 15 H 3.214580 2.211521 1.080359 3.966343 0.000000 16 H 1.099779 3.033626 3.033627 1.801091 3.827715 17 C 3.807039 3.009109 2.297818 3.902667 2.512346 18 H 4.195079 3.742534 2.693144 4.299182 2.622259 19 C 3.807089 2.297829 3.009119 3.902733 3.697371 20 H 4.195164 2.693165 3.742551 4.299293 4.476813 21 O 1.423783 2.259659 1.389095 2.071467 2.093615 22 O 1.423784 1.389094 2.259657 2.071467 3.252016 23 H 3.214579 1.080359 2.211522 3.966346 2.694268 16 17 18 19 20 16 H 0.000000 17 C 4.815593 0.000000 18 H 5.094573 1.088807 0.000000 19 C 4.815637 2.731257 3.812082 0.000000 20 H 5.094652 3.812082 4.886566 1.088807 0.000000 21 O 2.071655 2.950739 3.076273 3.870982 4.549174 22 O 2.071656 3.870942 4.549114 2.950770 3.076339 23 H 3.827709 3.697383 4.476826 2.512336 2.622240 21 22 23 21 O 0.000000 22 O 2.298353 0.000000 23 H 3.252015 2.093615 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 -0.771889 0.705605 1.471765 2 6 0 -0.771860 -0.705509 1.471806 3 1 0 -0.315374 1.246331 2.297460 4 1 0 -0.315319 -1.246168 2.297532 5 6 0 -2.082514 0.778882 -0.676256 6 1 0 -1.909389 1.173214 -1.686584 7 1 0 -3.081229 1.137767 -0.391698 8 6 0 -2.082501 -0.778965 -0.676194 9 1 0 -3.081201 -1.137844 -0.391578 10 1 0 -1.909397 -1.173372 -1.686495 11 6 0 2.473586 0.000003 0.346785 12 6 0 0.743345 0.691025 -0.929714 13 6 0 0.743345 -0.691039 -0.929700 14 1 0 2.392162 0.000010 1.440969 15 1 0 0.415806 -1.347148 -1.723056 16 1 0 3.531428 0.000005 0.045977 17 6 0 -1.079721 -1.365622 0.295592 18 1 0 -0.934860 -2.443275 0.239199 19 6 0 -1.079771 1.365635 0.295509 20 1 0 -0.934953 2.443291 0.239054 21 8 0 1.823403 -1.149178 -0.185948 22 8 0 1.823396 1.149176 -0.185960 23 1 0 0.415813 1.347120 -1.723084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282008 1.0116674 0.9432045 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1581227624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000010 0.008546 0.000003 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149087 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 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 0.000393608 0.000459556 0.000594665 2 6 0.000393488 -0.000459621 0.000595074 3 1 0.000031299 0.000000587 0.000052879 4 1 0.000031327 -0.000000565 0.000052858 5 6 0.000501934 -0.000109558 0.000202701 6 1 -0.000090732 0.000019565 0.000022738 7 1 0.000050124 -0.000021938 -0.000075170 8 6 0.000502374 0.000109475 0.000202895 9 1 0.000050141 0.000021888 -0.000075185 10 1 -0.000090702 -0.000019509 0.000022703 11 6 -0.000492661 -0.000000032 0.000082364 12 6 0.000667861 -0.001226758 0.000489148 13 6 0.000668188 0.001226300 0.000490520 14 1 -0.000191670 0.000000003 -0.000208331 15 1 -0.000239965 -0.000255173 -0.000524723 16 1 -0.000063484 0.000000035 -0.000240815 17 6 -0.000537186 -0.000003014 -0.000936153 18 1 0.000220733 0.000046438 0.000261430 19 6 -0.000537294 0.000003318 -0.000935425 20 1 0.000220534 -0.000046403 0.000261420 21 8 -0.000624447 -0.000156816 0.000094524 22 8 -0.000623471 0.000156866 0.000094647 23 1 -0.000239999 0.000255356 -0.000524763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226758 RMS 0.000400640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851620 RMS 0.000235692 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33969 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41534 0.41740 0.43847 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D70 1 0.56209 0.56209 0.17461 -0.17459 -0.15433 D81 R17 D5 D11 D35 1 0.15432 -0.12449 -0.11763 0.11763 -0.11193 RFO step: Lambda0=7.355533461D-06 Lambda=-1.89393100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395300 RMS(Int)= 0.00047445 Iteration 2 RMS(Cart)= 0.00056869 RMS(Int)= 0.00011872 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R3 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R4 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R5 2.61439 0.00051 0.00000 -0.00036 -0.00039 2.61401 R6 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R7 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R8 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R9 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R10 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R11 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R12 2.86223 0.00019 0.00000 0.00064 0.00066 2.86290 R13 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R14 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R15 2.69056 0.00008 0.00000 -0.00002 -0.00004 2.69053 R16 2.69056 0.00008 0.00000 -0.00002 -0.00003 2.69053 R17 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R18 4.34227 0.00050 0.00000 0.02137 0.02136 4.36363 R19 2.62501 0.00072 0.00000 0.00075 0.00075 2.62576 R20 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R21 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R22 4.34225 0.00050 0.00000 0.02134 0.02133 4.36358 R23 2.62501 0.00072 0.00000 0.00075 0.00076 2.62577 R24 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R25 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 A1 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A2 2.06816 0.00000 0.00000 0.00066 0.00067 2.06883 A3 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A4 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A5 2.06816 0.00000 0.00000 0.00065 0.00067 2.06883 A6 2.09643 0.00003 0.00000 0.00035 0.00034 2.09677 A7 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83819 A8 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93702 A9 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A10 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A11 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A12 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A13 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A14 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A15 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A16 1.83823 0.00000 0.00000 -0.00003 -0.00003 1.83820 A17 1.88502 0.00007 0.00000 0.00082 0.00082 1.88584 A18 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A19 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A20 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A21 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91528 A22 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A23 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A24 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A25 1.86877 -0.00012 0.00000 -0.00116 -0.00115 1.86761 A26 1.90690 -0.00029 0.00000 0.00030 0.00009 1.90699 A27 2.22346 -0.00006 0.00000 -0.00600 -0.00594 2.21752 A28 1.80757 0.00078 0.00000 0.00152 0.00164 1.80921 A29 1.54353 -0.00001 0.00000 0.00363 0.00360 1.54713 A30 2.01376 0.00004 0.00000 0.00358 0.00369 2.01745 A31 2.22345 -0.00006 0.00000 -0.00601 -0.00594 2.21751 A32 1.86877 -0.00012 0.00000 -0.00115 -0.00114 1.86763 A33 1.90690 -0.00029 0.00000 0.00029 0.00008 1.90699 A34 1.54355 -0.00001 0.00000 0.00363 0.00360 1.54715 A35 2.01376 0.00004 0.00000 0.00358 0.00369 2.01744 A36 1.80755 0.00078 0.00000 0.00154 0.00166 1.80921 A37 2.10365 -0.00013 0.00000 0.00023 0.00022 2.10388 A38 1.70795 0.00034 0.00000 -0.00026 -0.00023 1.70773 A39 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A40 1.64029 -0.00002 0.00000 -0.00100 -0.00105 1.63924 A41 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A42 1.72885 -0.00001 0.00000 0.00570 0.00571 1.73455 A43 2.10366 -0.00013 0.00000 0.00023 0.00022 2.10388 A44 1.70794 0.00034 0.00000 -0.00025 -0.00022 1.70772 A45 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A46 1.64029 -0.00002 0.00000 -0.00101 -0.00106 1.63923 A47 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A48 1.72886 -0.00001 0.00000 0.00569 0.00570 1.73456 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89254 0.00002 0.00000 -0.00245 -0.00244 -2.89498 D3 2.89253 -0.00002 0.00000 0.00246 0.00245 2.89498 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.58831 0.00023 0.00000 -0.00260 -0.00260 0.58571 D6 -1.14598 0.00008 0.00000 -0.00130 -0.00126 -1.14725 D7 -2.97854 -0.00011 0.00000 -0.00735 -0.00733 -2.98587 D8 -2.80312 0.00020 0.00000 -0.00025 -0.00026 -2.80338 D9 1.74577 0.00005 0.00000 0.00105 0.00107 1.74685 D10 -0.08678 -0.00014 0.00000 -0.00500 -0.00500 -0.09177 D11 -0.58831 -0.00023 0.00000 0.00259 0.00259 -0.58572 D12 1.14599 -0.00008 0.00000 0.00130 0.00126 1.14725 D13 2.97854 0.00011 0.00000 0.00736 0.00734 2.98588 D14 2.80311 -0.00020 0.00000 0.00025 0.00026 2.80337 D15 -1.74577 -0.00005 0.00000 -0.00104 -0.00107 -1.74684 D16 0.08678 0.00014 0.00000 0.00502 0.00501 0.09179 D17 -2.01812 0.00000 0.00000 -0.00011 -0.00011 -2.01823 D18 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D19 2.17078 -0.00007 0.00000 -0.00229 -0.00228 2.16849 D20 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D21 2.01807 0.00000 0.00000 0.00012 0.00012 2.01819 D22 -2.09432 -0.00007 0.00000 -0.00217 -0.00217 -2.09649 D23 2.09426 0.00007 0.00000 0.00219 0.00218 2.09644 D24 -2.17083 0.00007 0.00000 0.00230 0.00230 -2.16853 D25 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D26 -2.73543 -0.00020 0.00000 0.00466 0.00465 -2.73078 D27 -0.96313 0.00016 0.00000 0.00378 0.00378 -0.95934 D28 0.81870 0.00014 0.00000 0.00962 0.00963 0.82833 D29 1.54749 -0.00020 0.00000 0.00495 0.00495 1.55244 D30 -2.96339 0.00016 0.00000 0.00408 0.00408 -2.95930 D31 -1.18156 0.00013 0.00000 0.00992 0.00993 -1.17163 D32 -0.55743 -0.00022 0.00000 0.00253 0.00254 -0.55489 D33 1.21488 0.00014 0.00000 0.00166 0.00167 1.21655 D34 2.99671 0.00011 0.00000 0.00750 0.00751 3.00422 D35 0.55747 0.00022 0.00000 -0.00254 -0.00255 0.55492 D36 -1.21486 -0.00014 0.00000 -0.00166 -0.00168 -1.21654 D37 -2.99668 -0.00011 0.00000 -0.00752 -0.00753 -3.00421 D38 -1.54745 0.00020 0.00000 -0.00496 -0.00496 -1.55241 D39 2.96341 -0.00016 0.00000 -0.00409 -0.00409 2.95932 D40 1.18159 -0.00013 0.00000 -0.00995 -0.00995 1.17165 D41 2.73547 0.00020 0.00000 -0.00466 -0.00466 2.73081 D42 0.96315 -0.00016 0.00000 -0.00379 -0.00379 0.95935 D43 -0.81867 -0.00014 0.00000 -0.00965 -0.00965 -0.82832 D44 2.00415 0.00016 0.00000 0.06483 0.06473 2.06888 D45 -2.16420 0.00022 0.00000 0.06455 0.06465 -2.09955 D46 -0.08223 0.00009 0.00000 0.06711 0.06710 -0.01514 D47 -2.00415 -0.00016 0.00000 -0.06483 -0.06473 -2.06889 D48 2.16419 -0.00022 0.00000 -0.06455 -0.06464 2.09955 D49 0.08223 -0.00009 0.00000 -0.06711 -0.06710 0.01513 D50 1.77099 -0.00014 0.00000 0.00112 0.00111 1.77209 D51 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D52 -1.94682 -0.00071 0.00000 -0.00132 -0.00137 -1.94819 D53 -2.56539 0.00058 0.00000 0.00244 0.00248 -2.56291 D54 1.94678 0.00071 0.00000 0.00135 0.00139 1.94817 D55 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D56 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D57 -1.77103 0.00014 0.00000 -0.00106 -0.00105 -1.77208 D58 2.56537 -0.00058 0.00000 -0.00241 -0.00244 2.56292 D59 0.99298 -0.00011 0.00000 -0.00021 -0.00025 0.99273 D60 -1.12896 -0.00003 0.00000 -0.00019 -0.00022 -1.12918 D61 3.11003 -0.00003 0.00000 -0.00064 -0.00070 3.10933 D62 -1.02123 -0.00009 0.00000 -0.00075 -0.00061 -1.02184 D63 3.14001 -0.00001 0.00000 -0.00074 -0.00059 3.13943 D64 1.09582 -0.00001 0.00000 -0.00119 -0.00106 1.09475 D65 -3.04151 -0.00020 0.00000 -0.00551 -0.00549 -3.04700 D66 1.11973 -0.00012 0.00000 -0.00549 -0.00547 1.11426 D67 -0.92446 -0.00012 0.00000 -0.00595 -0.00594 -0.93041 D68 -0.05138 0.00006 0.00000 0.04193 0.04193 -0.00945 D69 1.93553 0.00018 0.00000 0.04147 0.04146 1.97698 D70 -2.69333 0.00058 0.00000 0.04739 0.04744 -2.64589 D71 -0.99292 0.00011 0.00000 0.00016 0.00020 -0.99272 D72 1.12902 0.00003 0.00000 0.00015 0.00018 1.12920 D73 -3.10997 0.00003 0.00000 0.00060 0.00066 -3.10932 D74 3.04157 0.00020 0.00000 0.00547 0.00545 3.04702 D75 -1.11968 0.00012 0.00000 0.00546 0.00543 -1.11425 D76 0.92452 0.00012 0.00000 0.00591 0.00591 0.93042 D77 1.02129 0.00009 0.00000 0.00072 0.00057 1.02186 D78 -3.13996 0.00001 0.00000 0.00070 0.00055 -3.13941 D79 -1.09577 0.00001 0.00000 0.00115 0.00103 -1.09474 D80 0.05140 -0.00006 0.00000 -0.04193 -0.04193 0.00946 D81 2.69335 -0.00058 0.00000 -0.04741 -0.04747 2.64588 D82 -1.93550 -0.00018 0.00000 -0.04149 -0.04148 -1.97698 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178868 0.001800 NO RMS Displacement 0.023911 0.001200 NO Predicted change in Energy=-9.476938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608171 0.432042 0.065343 2 6 0 0.608132 1.843532 0.065409 3 1 0 0.123821 -0.108254 0.875318 4 1 0 0.123750 2.383725 0.875433 5 6 0 1.993625 0.358808 -2.035545 6 1 0 1.852549 -0.034444 -3.051295 7 1 0 2.982413 -0.001409 -1.719491 8 6 0 1.993592 1.917034 -2.035463 9 1 0 2.982358 2.277259 -1.719348 10 1 0 1.852521 2.310388 -3.051174 11 6 0 -2.638457 1.137795 -1.229624 12 6 0 -0.829338 0.446720 -2.394504 13 6 0 -0.829356 1.829031 -2.394440 14 1 0 -2.669167 1.137746 -0.132997 15 1 0 -0.472893 2.480341 -3.179878 16 1 0 -3.660982 1.137794 -1.637481 17 6 0 0.958310 2.504385 -1.098246 18 1 0 0.821114 3.583105 -1.154836 19 6 0 0.958387 -0.228686 -1.098370 20 1 0 0.821244 -1.307407 -1.155063 21 8 0 -1.936467 2.287367 -1.690926 22 8 0 -1.936426 -0.011715 -1.691025 23 1 0 -0.472842 -0.204515 -3.179989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 H 1.087462 2.167943 0.000000 4 H 2.167943 1.087462 2.491979 0.000000 5 C 2.517653 2.921986 3.491051 4.008805 0.000000 6 H 3.388144 3.845674 4.290948 4.924986 1.098316 7 H 3.001756 3.496696 3.862124 4.538111 1.098795 8 C 2.921982 2.517650 4.008800 3.491049 1.558226 9 H 3.496672 3.001738 4.538083 3.862106 2.181291 10 H 3.845681 3.388148 4.924994 4.290952 2.204558 11 C 3.565896 3.565881 3.689661 3.689633 4.765764 12 C 2.849121 3.173101 3.450832 3.918272 2.847050 13 C 3.173104 2.849111 3.918282 3.450821 3.203058 14 H 3.358318 3.358301 3.220248 3.220214 5.095887 15 H 3.986939 3.479372 4.847835 4.100106 3.448784 16 H 4.650092 4.650078 4.710788 4.710762 5.721875 17 C 2.402320 1.383273 3.378936 2.146266 2.560060 18 H 3.385761 2.135527 4.270114 2.459029 3.542107 19 C 1.383271 2.402321 2.146264 3.378936 1.514980 20 H 2.135526 3.385762 2.459027 4.270113 2.219459 21 O 3.605813 3.123569 4.070552 3.292412 4.391324 22 O 3.123575 3.605797 3.292424 4.070524 3.962485 23 H 3.479363 3.986929 4.100096 4.847820 2.776786 6 7 8 9 10 6 H 0.000000 7 H 1.746822 0.000000 8 C 2.204559 2.181291 0.000000 9 H 2.897331 2.278668 1.098794 0.000000 10 H 2.344832 2.897316 1.098316 1.746823 0.000000 11 C 4.986157 5.756035 4.765760 5.756020 4.986170 12 C 2.802750 3.896910 3.203072 4.282025 3.331192 13 C 3.331158 4.282015 2.847042 3.896899 2.802760 14 H 5.507850 5.979548 5.095880 5.979527 5.507858 15 H 3.427588 4.497883 2.776788 3.756748 2.335165 16 H 5.811371 6.740861 5.721871 6.740850 5.811386 17 C 3.325616 3.280540 1.514981 2.129349 2.156658 18 H 4.212728 4.223599 2.219459 2.587447 2.505934 19 C 2.156658 2.129350 2.560061 3.280524 3.325630 20 H 2.505937 2.587444 3.542108 4.223585 4.212744 21 O 4.647371 5.425375 3.962476 4.918918 4.025820 22 O 4.025815 4.918933 4.391328 5.425371 4.647396 23 H 2.335151 3.756740 3.448798 4.497898 3.427629 11 12 13 14 15 11 C 0.000000 12 C 2.259965 0.000000 13 C 2.259967 1.382312 0.000000 14 H 1.097057 2.996148 2.996148 0.000000 15 H 3.208674 2.208955 1.080825 3.988692 0.000000 16 H 1.100866 3.011458 3.011462 1.801990 3.787523 17 C 3.849877 3.018270 2.309106 3.994746 2.526284 18 H 4.237188 3.754688 2.708772 4.382465 2.644114 19 C 3.849906 2.309132 3.018281 3.994775 3.704061 20 H 4.237227 2.708799 3.754701 4.382506 4.485722 21 O 1.423765 2.260252 1.389496 2.070174 2.096728 22 O 1.423766 1.389493 2.260253 2.070174 3.250993 23 H 3.208677 1.080825 2.208959 3.988692 2.684856 16 17 18 19 20 16 H 0.000000 17 C 4.847288 0.000000 18 H 5.128516 1.088881 0.000000 19 C 4.847316 2.733072 3.814680 0.000000 20 H 5.128555 3.814679 4.890512 1.088881 0.000000 21 O 2.073241 2.962785 3.093635 3.880957 4.562293 22 O 2.073241 3.880933 4.562265 2.962813 3.093674 23 H 3.787527 3.704050 4.485714 2.526289 2.644117 21 22 23 21 O 0.000000 22 O 2.299082 0.000000 23 H 3.250997 2.096727 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 -0.795393 0.705760 1.472212 2 6 0 -0.795377 -0.705730 1.472225 3 1 0 -0.348605 1.246017 2.303523 4 1 0 -0.348576 -1.245962 2.303544 5 6 0 -2.083262 0.779097 -0.689868 6 1 0 -1.895850 1.172386 -1.698083 7 1 0 -3.085472 1.139318 -0.419376 8 6 0 -2.083256 -0.779129 -0.689845 9 1 0 -3.085457 -1.139350 -0.419320 10 1 0 -1.895861 -1.172446 -1.698053 11 6 0 2.507079 0.000004 0.327133 12 6 0 0.753167 0.691153 -0.919281 13 6 0 0.753163 -0.691159 -0.919270 14 1 0 2.487577 0.000010 1.424017 15 1 0 0.433003 -1.342432 -1.720223 16 1 0 3.547196 0.000003 -0.033508 17 6 0 -1.091952 -1.366533 0.293740 18 1 0 -0.952326 -2.445253 0.243444 19 6 0 -1.091983 1.366538 0.293719 20 1 0 -0.952374 2.445259 0.243403 21 8 0 1.826916 -1.149540 -0.165852 22 8 0 1.826913 1.149543 -0.165863 23 1 0 0.432997 1.342424 -1.720230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294053 1.0021326 0.9342850 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8480063622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000009 0.002196 0.000001 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276748 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 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 0.000113984 -0.000066398 -0.000098449 2 6 0.000114116 0.000066650 -0.000099079 3 1 -0.000005456 -0.000015962 -0.000026648 4 1 -0.000005434 0.000016002 -0.000026616 5 6 -0.000069035 0.000079790 -0.000036014 6 1 0.000024765 0.000015208 0.000009675 7 1 -0.000041928 0.000015372 0.000016432 8 6 -0.000069239 -0.000079882 -0.000036032 9 1 -0.000041891 -0.000015353 0.000016464 10 1 0.000024779 -0.000015259 0.000009686 11 6 -0.000012702 -0.000000107 0.000305666 12 6 -0.000091987 0.000197828 -0.000087574 13 6 -0.000092870 -0.000197889 -0.000087674 14 1 -0.000162864 0.000000012 -0.000376531 15 1 0.000048389 0.000072484 0.000104916 16 1 0.000007629 0.000000004 -0.000180815 17 6 0.000053511 0.000023151 0.000090718 18 1 -0.000002632 -0.000012777 -0.000034590 19 6 0.000053297 -0.000023218 0.000090019 20 1 -0.000002491 0.000012712 -0.000034508 21 8 0.000055082 -0.000158962 0.000188031 22 8 0.000054887 0.000159007 0.000188294 23 1 0.000048087 -0.000072412 0.000104630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376531 RMS 0.000099521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371425 RMS 0.000069781 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37482 0.38793 0.39111 Eigenvalues --- 0.41532 0.41725 0.43837 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D70 1 0.56185 0.56184 0.17438 -0.17436 -0.15274 D81 R17 D5 D11 D35 1 0.15273 -0.12458 -0.11760 0.11760 -0.11189 RFO step: Lambda0=2.230669703D-07 Lambda=-1.56381167D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03939637 RMS(Int)= 0.00175715 Iteration 2 RMS(Cart)= 0.00211881 RMS(Int)= 0.00049800 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R3 2.61400 -0.00015 0.00000 0.00001 -0.00007 2.61393 R4 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R5 2.61401 -0.00015 0.00000 -0.00001 -0.00009 2.61392 R6 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R7 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R8 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R9 2.86290 -0.00005 0.00000 -0.00013 -0.00002 2.86288 R10 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R11 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R12 2.86290 -0.00005 0.00000 -0.00014 -0.00003 2.86287 R13 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07061 R14 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R15 2.69053 -0.00011 0.00000 -0.00271 -0.00279 2.68773 R16 2.69053 -0.00011 0.00000 -0.00273 -0.00281 2.68772 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R18 4.36363 0.00002 0.00000 -0.00317 -0.00321 4.36042 R19 2.62576 0.00005 0.00000 0.00005 0.00008 2.62584 R20 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R21 2.04246 -0.00002 0.00000 0.00055 0.00055 2.04301 R22 4.36358 0.00002 0.00000 -0.00286 -0.00289 4.36068 R23 2.62577 0.00005 0.00000 0.00001 0.00004 2.62581 R24 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 R25 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 A1 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A2 2.06883 0.00000 0.00000 -0.00017 -0.00009 2.06875 A3 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09713 A4 2.09070 0.00002 0.00000 0.00047 0.00042 2.09111 A5 2.06883 0.00000 0.00000 -0.00015 -0.00007 2.06876 A6 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A7 1.83819 0.00001 0.00000 -0.00008 -0.00009 1.83811 A8 1.93702 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A9 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A10 1.90480 0.00000 0.00000 0.00031 0.00030 1.90510 A11 1.88584 -0.00003 0.00000 0.00003 0.00004 1.88588 A12 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A13 1.90481 0.00000 0.00000 0.00031 0.00029 1.90510 A14 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A15 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A16 1.83820 0.00001 0.00000 -0.00009 -0.00010 1.83810 A17 1.88584 -0.00003 0.00000 0.00004 0.00005 1.88590 A18 1.92355 0.00002 0.00000 -0.00021 -0.00019 1.92335 A19 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A20 1.91528 0.00006 0.00000 -0.00200 -0.00129 1.91399 A21 1.91528 0.00006 0.00000 -0.00198 -0.00127 1.91401 A22 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A23 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A24 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A25 1.86761 0.00000 0.00000 0.00014 0.00016 1.86777 A26 1.90699 -0.00006 0.00000 -0.00073 -0.00162 1.90537 A27 2.21752 0.00009 0.00000 0.00082 0.00106 2.21858 A28 1.80921 0.00017 0.00000 -0.00681 -0.00628 1.80294 A29 1.54713 -0.00014 0.00000 -0.00094 -0.00105 1.54608 A30 2.01745 -0.00004 0.00000 0.00404 0.00450 2.02195 A31 2.21751 0.00009 0.00000 0.00088 0.00112 2.21863 A32 1.86763 0.00000 0.00000 0.00006 0.00008 1.86771 A33 1.90699 -0.00006 0.00000 -0.00071 -0.00160 1.90539 A34 1.54715 -0.00014 0.00000 -0.00106 -0.00117 1.54598 A35 2.01744 -0.00004 0.00000 0.00407 0.00453 2.02198 A36 1.80921 0.00017 0.00000 -0.00680 -0.00627 1.80294 A37 2.10388 -0.00002 0.00000 0.00071 0.00067 2.10455 A38 1.70773 0.00006 0.00000 -0.00300 -0.00288 1.70485 A39 2.07729 0.00002 0.00000 -0.00008 -0.00019 2.07710 A40 1.63924 -0.00007 0.00000 0.00214 0.00197 1.64121 A41 2.02420 0.00000 0.00000 -0.00091 -0.00076 2.02344 A42 1.73455 0.00000 0.00000 0.00169 0.00172 1.73628 A43 2.10388 -0.00002 0.00000 0.00067 0.00063 2.10451 A44 1.70772 0.00006 0.00000 -0.00293 -0.00281 1.70491 A45 2.07729 0.00002 0.00000 -0.00009 -0.00020 2.07709 A46 1.63923 -0.00007 0.00000 0.00221 0.00204 1.64127 A47 2.02420 0.00000 0.00000 -0.00092 -0.00077 2.02343 A48 1.73456 0.00000 0.00000 0.00169 0.00172 1.73627 A49 1.86561 0.00011 0.00000 0.00170 -0.00174 1.86387 A50 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.89498 0.00002 0.00000 -0.00324 -0.00319 -2.89817 D3 2.89498 -0.00002 0.00000 0.00322 0.00317 2.89815 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 0.58571 0.00000 0.00000 -0.00095 -0.00094 0.58477 D6 -1.14725 0.00004 0.00000 -0.00191 -0.00177 -1.14901 D7 -2.98587 0.00000 0.00000 -0.00208 -0.00202 -2.98789 D8 -2.80338 -0.00002 0.00000 0.00229 0.00225 -2.80114 D9 1.74685 0.00003 0.00000 0.00133 0.00142 1.74827 D10 -0.09177 -0.00001 0.00000 0.00116 0.00117 -0.09060 D11 -0.58572 0.00000 0.00000 0.00105 0.00104 -0.58468 D12 1.14725 -0.00004 0.00000 0.00189 0.00175 1.14900 D13 2.98588 0.00000 0.00000 0.00202 0.00196 2.98784 D14 2.80337 0.00002 0.00000 -0.00222 -0.00218 2.80120 D15 -1.74684 -0.00003 0.00000 -0.00138 -0.00147 -1.74831 D16 0.09179 0.00001 0.00000 -0.00125 -0.00126 0.09053 D17 -2.01823 0.00000 0.00000 0.00009 0.00008 -2.01814 D18 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D19 2.16849 0.00003 0.00000 -0.00018 -0.00016 2.16833 D20 -0.00002 0.00000 0.00000 0.00014 0.00014 0.00012 D21 2.01819 0.00000 0.00000 0.00018 0.00019 2.01837 D22 -2.09649 0.00002 0.00000 -0.00013 -0.00011 -2.09659 D23 2.09644 -0.00002 0.00000 0.00040 0.00038 2.09682 D24 -2.16853 -0.00003 0.00000 0.00044 0.00042 -2.16811 D25 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D26 -2.73078 -0.00001 0.00000 0.00100 0.00100 -2.72978 D27 -0.95934 0.00002 0.00000 -0.00096 -0.00093 -0.96027 D28 0.82833 -0.00002 0.00000 0.00191 0.00192 0.83025 D29 1.55244 -0.00001 0.00000 0.00119 0.00118 1.55362 D30 -2.95930 0.00001 0.00000 -0.00077 -0.00074 -2.96005 D31 -1.17163 -0.00002 0.00000 0.00210 0.00210 -1.16953 D32 -0.55489 0.00000 0.00000 0.00077 0.00080 -0.55408 D33 1.21655 0.00003 0.00000 -0.00118 -0.00112 1.21543 D34 3.00422 -0.00001 0.00000 0.00169 0.00172 3.00595 D35 0.55492 0.00000 0.00000 -0.00099 -0.00102 0.55390 D36 -1.21654 -0.00003 0.00000 0.00109 0.00103 -1.21551 D37 -3.00421 0.00001 0.00000 -0.00175 -0.00179 -3.00600 D38 -1.55241 0.00001 0.00000 -0.00141 -0.00140 -1.55381 D39 2.95932 -0.00001 0.00000 0.00067 0.00065 2.95997 D40 1.17165 0.00002 0.00000 -0.00217 -0.00217 1.16948 D41 2.73081 0.00001 0.00000 -0.00121 -0.00121 2.72960 D42 0.95935 -0.00002 0.00000 0.00087 0.00084 0.96019 D43 -0.82832 0.00002 0.00000 -0.00197 -0.00198 -0.83030 D44 2.06888 0.00016 0.00000 0.13458 0.13416 2.20304 D45 -2.09955 0.00019 0.00000 0.13380 0.13417 -1.96538 D46 -0.01514 0.00010 0.00000 0.13778 0.13769 0.12256 D47 -2.06889 -0.00016 0.00000 -0.13452 -0.13410 -2.20298 D48 2.09955 -0.00019 0.00000 -0.13375 -0.13413 1.96542 D49 0.01513 -0.00010 0.00000 -0.13774 -0.13765 -0.12251 D50 1.77209 -0.00014 0.00000 -0.00089 -0.00091 1.77118 D51 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D52 -1.94819 -0.00018 0.00000 0.00823 0.00801 -1.94018 D53 -2.56291 0.00003 0.00000 -0.00905 -0.00885 -2.57175 D54 1.94817 0.00018 0.00000 -0.00810 -0.00787 1.94030 D55 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D56 0.00002 0.00000 0.00000 -0.00014 -0.00014 -0.00012 D57 -1.77208 0.00014 0.00000 0.00081 0.00083 -1.77125 D58 2.56292 -0.00003 0.00000 0.00899 0.00878 2.57171 D59 0.99273 -0.00003 0.00000 0.00144 0.00128 0.99402 D60 -1.12918 -0.00001 0.00000 0.00079 0.00069 -1.12849 D61 3.10933 0.00000 0.00000 0.00097 0.00075 3.11008 D62 -1.02184 -0.00005 0.00000 0.00530 0.00587 -1.01597 D63 3.13943 -0.00003 0.00000 0.00465 0.00528 -3.13848 D64 1.09475 -0.00002 0.00000 0.00483 0.00534 1.10009 D65 -3.04700 0.00001 0.00000 0.00200 0.00206 -3.04494 D66 1.11426 0.00003 0.00000 0.00135 0.00147 1.11573 D67 -0.93041 0.00004 0.00000 0.00153 0.00152 -0.92888 D68 -0.00945 0.00007 0.00000 0.08604 0.08594 0.07648 D69 1.97698 0.00013 0.00000 0.08256 0.08239 2.05938 D70 -2.64589 0.00005 0.00000 0.07922 0.07930 -2.56659 D71 -0.99272 0.00003 0.00000 -0.00154 -0.00139 -0.99410 D72 1.12920 0.00001 0.00000 -0.00088 -0.00078 1.12842 D73 -3.10932 0.00000 0.00000 -0.00107 -0.00084 -3.11016 D74 3.04702 -0.00001 0.00000 -0.00210 -0.00216 3.04486 D75 -1.11425 -0.00003 0.00000 -0.00144 -0.00155 -1.11580 D76 0.93042 -0.00004 0.00000 -0.00163 -0.00162 0.92880 D77 1.02186 0.00005 0.00000 -0.00540 -0.00598 1.01588 D78 -3.13941 0.00003 0.00000 -0.00474 -0.00537 3.13841 D79 -1.09474 0.00002 0.00000 -0.00493 -0.00543 -1.10017 D80 0.00946 -0.00007 0.00000 -0.08616 -0.08606 -0.07659 D81 2.64588 -0.00005 0.00000 -0.07914 -0.07922 2.56665 D82 -1.97698 -0.00013 0.00000 -0.08260 -0.08244 -2.05942 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300728 0.001800 NO RMS Displacement 0.039282 0.001200 NO Predicted change in Energy=-8.999042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637300 0.432159 0.072173 2 6 0 0.637316 1.843457 0.072243 3 1 0 0.165675 -0.108428 0.889190 4 1 0 0.165703 2.383969 0.889318 5 6 0 1.995873 0.358957 -2.046686 6 1 0 1.840972 -0.034326 -3.060454 7 1 0 2.988670 -0.001528 -1.744113 8 6 0 1.995841 1.916869 -2.046655 9 1 0 2.988661 2.277379 -1.744186 10 1 0 1.840813 2.310190 -3.060389 11 6 0 -2.675049 1.137739 -1.255356 12 6 0 -0.833291 0.446737 -2.362634 13 6 0 -0.833372 1.829038 -2.362558 14 1 0 -2.828305 1.137657 -0.170406 15 1 0 -0.488811 2.481509 -3.152730 16 1 0 -3.647655 1.137753 -1.775574 17 6 0 0.973256 2.504194 -1.095609 18 1 0 0.837098 3.583217 -1.149754 19 6 0 0.973207 -0.228452 -1.095771 20 1 0 0.837069 -1.307472 -1.150016 21 8 0 -1.924119 2.285229 -1.632545 22 8 0 -1.924057 -0.009639 -1.632730 23 1 0 -0.488734 -0.205568 -3.152948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411298 0.000000 3 H 1.087282 2.167879 0.000000 4 H 2.167878 1.087283 2.492397 0.000000 5 C 2.518063 2.922205 3.491052 4.008780 0.000000 6 H 3.388183 3.845602 4.290897 4.924975 1.098359 7 H 3.002652 3.497426 3.861996 4.538138 1.098701 8 C 2.922229 2.518076 4.008805 3.491063 1.557912 9 H 3.497555 3.002753 4.538281 3.862098 2.181164 10 H 3.845567 3.388161 4.924934 4.290877 2.204303 11 C 3.637558 3.637625 3.771169 3.771285 4.801064 12 C 2.844491 3.168933 3.446809 3.914850 2.848104 13 C 3.168921 2.844537 3.914809 3.446854 3.203989 14 H 3.544995 3.545075 3.411654 3.411802 5.234453 15 H 3.983461 3.475014 4.844919 4.095859 3.449960 16 H 4.719414 4.719472 4.816162 4.816265 5.703459 17 C 2.402064 1.383224 3.378966 2.146284 2.559754 18 H 3.385585 2.135405 4.270403 2.459020 3.541624 19 C 1.383233 2.402059 2.146296 3.378962 1.514970 20 H 2.135408 3.385583 2.459031 4.270404 2.218971 21 O 3.591768 3.108442 4.056597 3.276721 4.387297 22 O 3.108445 3.591870 3.276708 4.056746 3.958924 23 H 3.475061 3.983510 4.095920 4.844988 2.777729 6 7 8 9 10 6 H 0.000000 7 H 1.746723 0.000000 8 C 2.204299 2.181166 0.000000 9 H 2.897194 2.278906 1.098703 0.000000 10 H 2.344516 2.897275 1.098360 1.746718 0.000000 11 C 5.002655 5.797803 4.801084 5.797874 5.002579 12 C 2.805362 3.897550 3.203922 4.282644 3.333189 13 C 3.333362 4.282692 2.848149 3.897605 2.805305 14 H 5.614986 6.132821 5.234488 6.132931 5.614935 15 H 3.430136 4.499172 2.777718 3.757457 2.337740 16 H 5.757579 6.733481 5.703468 6.733530 5.757486 17 C 3.325302 3.280411 1.514965 2.129309 2.156538 18 H 4.212500 4.222904 2.218971 2.586075 2.505707 19 C 2.156544 2.129304 2.559757 3.280500 3.325232 20 H 2.505693 2.586084 3.541622 4.222978 4.212423 21 O 4.647061 5.420074 3.958947 4.914055 4.026670 22 O 4.026717 4.913996 4.387296 5.420117 4.646942 23 H 2.337821 3.757497 3.449889 4.499101 3.429926 11 12 13 14 15 11 C 0.000000 12 C 2.257348 0.000000 13 C 2.257336 1.382301 0.000000 14 H 1.095721 3.043569 3.043567 0.000000 15 H 3.191454 2.209800 1.081116 4.021619 0.000000 16 H 1.102991 2.956821 2.956792 1.802192 3.698720 17 C 3.899083 3.016967 2.307574 4.144308 2.523866 18 H 4.280968 3.754834 2.708968 4.513874 2.642671 19 C 3.898937 2.307434 3.016909 4.144158 3.703034 20 H 4.280785 2.708836 3.754773 4.513674 4.486112 21 O 1.422288 2.258980 1.389518 2.066960 2.099904 22 O 1.422278 1.389536 2.258977 2.066965 3.252099 23 H 3.191442 1.081119 2.209777 4.021617 2.687077 16 17 18 19 20 16 H 0.000000 17 C 4.866449 0.000000 18 H 5.146353 1.088926 0.000000 19 C 4.866314 2.732646 3.814479 0.000000 20 H 5.146182 3.814486 4.890688 1.088926 0.000000 21 O 2.075509 2.954831 3.089042 3.873140 4.556807 22 O 2.075501 3.873278 4.556957 2.954715 3.088883 23 H 3.698710 3.703089 4.486146 2.523840 2.642665 21 22 23 21 O 0.000000 22 O 2.294869 0.000000 23 H 3.252080 2.099905 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 -0.810656 0.705568 1.470664 2 6 0 -0.810730 -0.705730 1.470590 3 1 0 -0.372019 1.246052 2.305922 4 1 0 -0.372151 -1.246345 2.305796 5 6 0 -2.083509 0.779041 -0.700762 6 1 0 -1.888223 1.172419 -1.707494 7 1 0 -3.087585 1.139539 -0.438048 8 6 0 -2.083539 -0.778870 -0.700887 9 1 0 -3.087663 -1.139368 -0.438353 10 1 0 -1.888159 -1.172097 -1.707661 11 6 0 2.552047 -0.000023 0.276427 12 6 0 0.756014 0.691170 -0.903462 13 6 0 0.756037 -0.691131 -0.903524 14 1 0 2.661845 -0.000057 1.366632 15 1 0 0.443288 -1.343508 -1.706894 16 1 0 3.544656 -0.000027 -0.204527 17 6 0 -1.099781 -1.366336 0.290184 18 1 0 -0.961612 -2.445359 0.241411 19 6 0 -1.099617 1.366310 0.290302 20 1 0 -0.961379 2.445330 0.241649 21 8 0 1.816737 -1.147443 -0.130572 22 8 0 1.816773 1.147426 -0.130526 23 1 0 0.443325 1.343569 -1.706841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399368 0.9975084 0.9284166 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5645301710 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000519 0.000011 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424107 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0093 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 0.000107371 -0.000187968 -0.000139063 2 6 0.000107874 0.000186911 -0.000136041 3 1 -0.000134158 0.000004346 -0.000061853 4 1 -0.000133846 -0.000004341 -0.000061793 5 6 -0.000207634 0.000071690 -0.000066409 6 1 -0.000008055 0.000021439 0.000005760 7 1 -0.000005633 -0.000023948 0.000033279 8 6 -0.000205580 -0.000071954 -0.000066342 9 1 -0.000005918 0.000023964 0.000033205 10 1 -0.000008094 -0.000021396 0.000005853 11 6 -0.000054265 0.000001019 0.000166422 12 6 0.000118540 -0.000040275 -0.000591422 13 6 0.000125632 0.000040240 -0.000588768 14 1 0.000088393 -0.000000202 -0.000217112 15 1 0.000193233 -0.000017633 0.000081040 16 1 0.000221072 0.000000339 -0.000313941 17 6 0.000018025 0.000050843 0.000140500 18 1 -0.000035328 -0.000012533 -0.000012116 19 6 0.000020621 -0.000049709 0.000143565 20 1 -0.000036396 0.000012824 -0.000012737 21 8 -0.000182497 0.000468562 0.000787842 22 8 -0.000177914 -0.000469488 0.000787872 23 1 0.000194557 0.000017271 0.000082259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787872 RMS 0.000213029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439936 RMS 0.000106583 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41529 0.41664 0.43835 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D70 1 0.56174 0.56174 0.17477 -0.17476 -0.15235 D81 R17 D11 D5 D35 1 0.15234 -0.12434 0.11765 -0.11765 -0.11194 RFO step: Lambda0=5.708364181D-09 Lambda=-4.49381094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897573 RMS(Int)= 0.03248120 Iteration 2 RMS(Cart)= 0.04398878 RMS(Int)= 0.00454643 Iteration 3 RMS(Cart)= 0.00269196 RMS(Int)= 0.00386123 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R2 2.05467 0.00001 0.00000 -0.00084 -0.00084 2.05383 R3 2.61393 -0.00016 0.00000 -0.00127 -0.00173 2.61220 R4 2.05467 0.00001 0.00000 -0.00085 -0.00085 2.05382 R5 2.61392 -0.00016 0.00000 -0.00113 -0.00159 2.61233 R6 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 R7 2.07624 0.00001 0.00000 0.00014 0.00014 2.07638 R8 2.94403 0.00002 0.00000 -0.00048 0.00180 2.94583 R9 2.86288 -0.00010 0.00000 -0.00086 0.00003 2.86290 R10 2.07625 0.00001 0.00000 0.00012 0.00012 2.07636 R11 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R12 2.86287 -0.00010 0.00000 -0.00076 0.00012 2.86299 R13 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06341 R14 2.08435 -0.00005 0.00000 0.00943 0.00943 2.09378 R15 2.68773 0.00007 0.00000 -0.00504 -0.00567 2.68206 R16 2.68772 0.00007 0.00000 -0.00486 -0.00552 2.68220 R17 2.61217 0.00020 0.00000 0.00170 0.00119 2.61336 R18 4.36042 -0.00028 0.00000 -0.01921 -0.01960 4.34082 R19 2.62584 0.00044 0.00000 0.00699 0.00723 2.63307 R20 2.04302 -0.00001 0.00000 0.00126 0.00126 2.04428 R21 2.04301 -0.00001 0.00000 0.00131 0.00131 2.04433 R22 4.36068 -0.00028 0.00000 -0.02160 -0.02199 4.33870 R23 2.62581 0.00044 0.00000 0.00731 0.00757 2.63338 R24 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R25 2.05777 -0.00001 0.00000 0.00013 0.00013 2.05790 A1 2.09112 0.00001 0.00000 -0.00055 -0.00096 2.09016 A2 2.06875 0.00002 0.00000 -0.00002 0.00060 2.06935 A3 2.09713 -0.00003 0.00000 -0.00011 -0.00040 2.09673 A4 2.09111 0.00001 0.00000 -0.00051 -0.00092 2.09019 A5 2.06876 0.00002 0.00000 -0.00018 0.00045 2.06921 A6 2.09712 -0.00003 0.00000 -0.00005 -0.00034 2.09678 A7 1.83811 0.00001 0.00000 -0.00005 -0.00009 1.83801 A8 1.93701 -0.00001 0.00000 -0.00016 0.00009 1.93710 A9 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92234 A10 1.90510 0.00000 0.00000 0.00078 0.00069 1.90579 A11 1.88588 -0.00004 0.00000 0.00076 0.00085 1.88673 A12 1.96894 0.00003 0.00000 -0.00016 -0.00044 1.96850 A13 1.90510 0.00000 0.00000 0.00083 0.00074 1.90583 A14 1.93701 -0.00001 0.00000 -0.00020 0.00005 1.93707 A15 1.96894 0.00003 0.00000 -0.00016 -0.00045 1.96849 A16 1.83810 0.00001 0.00000 0.00003 -0.00002 1.83808 A17 1.88590 -0.00004 0.00000 0.00068 0.00077 1.88667 A18 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A19 1.92162 0.00022 0.00000 0.00792 0.00762 1.92924 A20 1.91399 -0.00014 0.00000 -0.00588 0.00011 1.91410 A21 1.91401 -0.00014 0.00000 -0.00605 -0.00007 1.91394 A22 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92824 A23 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A24 1.87728 0.00041 0.00000 -0.00746 -0.02883 1.84845 A25 1.86777 0.00001 0.00000 0.00068 0.00096 1.86873 A26 1.90537 0.00005 0.00000 -0.00518 -0.01219 1.89318 A27 2.21858 -0.00001 0.00000 0.00402 0.00542 2.22400 A28 1.80294 -0.00019 0.00000 -0.03051 -0.02610 1.77684 A29 1.54608 -0.00002 0.00000 -0.00237 -0.00286 1.54322 A30 2.02195 0.00006 0.00000 0.01841 0.02196 2.04391 A31 2.21863 -0.00001 0.00000 0.00358 0.00498 2.22361 A32 1.86771 0.00001 0.00000 0.00130 0.00157 1.86928 A33 1.90539 0.00005 0.00000 -0.00540 -0.01237 1.89301 A34 1.54598 -0.00002 0.00000 -0.00156 -0.00205 1.54393 A35 2.02198 0.00006 0.00000 0.01817 0.02173 2.04371 A36 1.80294 -0.00019 0.00000 -0.03038 -0.02596 1.77698 A37 2.10455 -0.00001 0.00000 0.00301 0.00266 2.10721 A38 1.70485 -0.00004 0.00000 -0.01108 -0.01028 1.69457 A39 2.07710 0.00001 0.00000 -0.00081 -0.00153 2.07557 A40 1.64121 -0.00005 0.00000 0.00636 0.00513 1.64634 A41 2.02344 0.00004 0.00000 -0.00032 0.00079 2.02422 A42 1.73628 0.00000 0.00000 0.00071 0.00099 1.73726 A43 2.10451 -0.00001 0.00000 0.00327 0.00293 2.10744 A44 1.70491 -0.00004 0.00000 -0.01162 -0.01082 1.69409 A45 2.07709 0.00001 0.00000 -0.00073 -0.00145 2.07565 A46 1.64127 -0.00005 0.00000 0.00590 0.00466 1.64593 A47 2.02343 0.00004 0.00000 -0.00023 0.00087 2.02430 A48 1.73627 0.00000 0.00000 0.00068 0.00096 1.73724 A49 1.86387 -0.00027 0.00000 -0.01865 -0.04445 1.81943 A50 1.86388 -0.00027 0.00000 -0.01870 -0.04456 1.81932 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D2 -2.89817 0.00005 0.00000 0.00337 0.00375 -2.89442 D3 2.89815 -0.00005 0.00000 -0.00309 -0.00347 2.89468 D4 -0.00002 0.00000 0.00000 0.00025 0.00025 0.00023 D5 0.58477 -0.00009 0.00000 -0.00571 -0.00567 0.57910 D6 -1.14901 -0.00001 0.00000 -0.00625 -0.00513 -1.15414 D7 -2.98789 0.00002 0.00000 0.00027 0.00074 -2.98715 D8 -2.80114 -0.00013 0.00000 -0.00890 -0.00925 -2.81039 D9 1.74827 -0.00005 0.00000 -0.00944 -0.00871 1.73956 D10 -0.09060 -0.00003 0.00000 -0.00292 -0.00285 -0.09345 D11 -0.58468 0.00009 0.00000 0.00498 0.00493 -0.57975 D12 1.14900 0.00001 0.00000 0.00634 0.00522 1.15422 D13 2.98784 -0.00002 0.00000 0.00015 -0.00031 2.98752 D14 2.80120 0.00013 0.00000 0.00840 0.00875 2.80995 D15 -1.74831 0.00005 0.00000 0.00976 0.00904 -1.73927 D16 0.09053 0.00003 0.00000 0.00358 0.00351 0.09404 D17 -2.01814 -0.00001 0.00000 -0.00109 -0.00113 -2.01927 D18 0.00011 0.00000 0.00000 -0.00068 -0.00068 -0.00057 D19 2.16833 0.00002 0.00000 -0.00241 -0.00232 2.16601 D20 0.00012 0.00000 0.00000 -0.00078 -0.00078 -0.00066 D21 2.01837 0.00001 0.00000 -0.00037 -0.00033 2.01804 D22 -2.09659 0.00003 0.00000 -0.00210 -0.00197 -2.09856 D23 2.09682 -0.00003 0.00000 0.00061 0.00048 2.09730 D24 -2.16811 -0.00002 0.00000 0.00102 0.00093 -2.16719 D25 0.00011 0.00000 0.00000 -0.00071 -0.00071 -0.00060 D26 -2.72978 0.00007 0.00000 0.00681 0.00686 -2.72292 D27 -0.96027 -0.00001 0.00000 -0.00261 -0.00245 -0.96271 D28 0.83025 -0.00003 0.00000 0.00115 0.00120 0.83145 D29 1.55362 0.00007 0.00000 0.00703 0.00704 1.56066 D30 -2.96005 -0.00001 0.00000 -0.00239 -0.00227 -2.96232 D31 -1.16953 -0.00003 0.00000 0.00137 0.00138 -1.16815 D32 -0.55408 0.00008 0.00000 0.00563 0.00587 -0.54821 D33 1.21543 0.00001 0.00000 -0.00379 -0.00344 1.21200 D34 3.00595 -0.00002 0.00000 -0.00003 0.00021 3.00616 D35 0.55390 -0.00008 0.00000 -0.00438 -0.00461 0.54929 D36 -1.21551 -0.00001 0.00000 0.00417 0.00382 -1.21169 D37 -3.00600 0.00002 0.00000 0.00016 -0.00008 -3.00608 D38 -1.55381 -0.00007 0.00000 -0.00577 -0.00578 -1.55959 D39 2.95997 0.00001 0.00000 0.00277 0.00265 2.96262 D40 1.16948 0.00003 0.00000 -0.00124 -0.00125 1.16823 D41 2.72960 -0.00007 0.00000 -0.00560 -0.00565 2.72395 D42 0.96019 0.00001 0.00000 0.00294 0.00278 0.96297 D43 -0.83030 0.00003 0.00000 -0.00107 -0.00112 -0.83142 D44 2.20304 0.00014 0.00000 0.36207 0.35837 2.56141 D45 -1.96538 0.00021 0.00000 0.37165 0.37441 -1.59097 D46 0.12256 0.00015 0.00000 0.37702 0.37490 0.49746 D47 -2.20298 -0.00014 0.00000 -0.36256 -0.35886 -2.56185 D48 1.96542 -0.00021 0.00000 -0.37203 -0.37479 1.59063 D49 -0.12251 -0.00015 0.00000 -0.37740 -0.37527 -0.49779 D50 1.77118 -0.00002 0.00000 0.00039 0.00061 1.77180 D51 0.00005 0.00000 0.00000 -0.00028 -0.00028 -0.00023 D52 -1.94018 0.00019 0.00000 0.03668 0.03440 -1.90578 D53 -2.57175 -0.00021 0.00000 -0.03692 -0.03442 -2.60618 D54 1.94030 -0.00019 0.00000 -0.03759 -0.03532 1.90498 D55 0.00007 0.00000 0.00000 -0.00063 -0.00064 -0.00057 D56 -0.00012 0.00000 0.00000 0.00112 0.00111 0.00100 D57 -1.77125 0.00002 0.00000 0.00045 0.00022 -1.77103 D58 2.57171 0.00021 0.00000 0.03741 0.03490 2.60660 D59 0.99402 0.00000 0.00000 0.00513 0.00395 0.99797 D60 -1.12849 0.00002 0.00000 0.00253 0.00184 -1.12666 D61 3.11008 -0.00001 0.00000 0.00133 -0.00028 3.10980 D62 -1.01597 0.00002 0.00000 0.02437 0.02860 -0.98737 D63 -3.13848 0.00004 0.00000 0.02176 0.02648 -3.11200 D64 1.10009 0.00001 0.00000 0.02057 0.02437 1.12446 D65 -3.04494 -0.00002 0.00000 0.00869 0.00888 -3.03607 D66 1.11573 0.00000 0.00000 0.00608 0.00676 1.12249 D67 -0.92888 -0.00002 0.00000 0.00489 0.00465 -0.92423 D68 0.07648 0.00007 0.00000 0.23564 0.23199 0.30847 D69 2.05938 0.00001 0.00000 0.21957 0.21618 2.27555 D70 -2.56659 -0.00009 0.00000 0.20653 0.20517 -2.36142 D71 -0.99410 0.00000 0.00000 -0.00465 -0.00347 -0.99758 D72 1.12842 -0.00002 0.00000 -0.00213 -0.00144 1.12698 D73 -3.11016 0.00001 0.00000 -0.00092 0.00069 -3.10947 D74 3.04486 0.00002 0.00000 -0.00817 -0.00836 3.03650 D75 -1.11580 0.00000 0.00000 -0.00565 -0.00633 -1.12213 D76 0.92880 0.00002 0.00000 -0.00443 -0.00420 0.92460 D77 1.01588 -0.00002 0.00000 -0.02382 -0.02804 0.98784 D78 3.13841 -0.00004 0.00000 -0.02130 -0.02601 3.11239 D79 -1.10017 -0.00002 0.00000 -0.02008 -0.02388 -1.12405 D80 -0.07659 -0.00007 0.00000 -0.23464 -0.23100 -0.30760 D81 2.56665 0.00009 0.00000 -0.20714 -0.20581 2.36085 D82 -2.05942 -0.00001 0.00000 -0.21924 -0.21587 -2.27529 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684181 0.001800 NO RMS Displacement 0.100213 0.001200 NO Predicted change in Energy=-4.768553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701970 0.432387 0.086713 2 6 0 0.701700 1.842987 0.086766 3 1 0 0.252238 -0.107155 0.916083 4 1 0 0.251792 2.382325 0.916167 5 6 0 1.990027 0.358497 -2.077252 6 1 0 1.796690 -0.034774 -3.084508 7 1 0 2.993355 -0.002738 -1.812395 8 6 0 1.989951 1.917363 -2.076993 9 1 0 2.993045 2.278647 -1.811361 10 1 0 1.797153 2.310915 -3.084238 11 6 0 -2.729799 1.138050 -1.321772 12 6 0 -0.846874 0.446421 -2.273197 13 6 0 -0.846508 1.829352 -2.273075 14 1 0 -3.190358 1.138062 -0.331746 15 1 0 -0.536946 2.486458 -3.074760 16 1 0 -3.506603 1.137960 -2.111837 17 6 0 1.001731 2.503917 -1.089728 18 1 0 0.862837 3.582951 -1.137789 19 6 0 1.002493 -0.228469 -1.089617 20 1 0 0.863678 -1.307502 -1.137839 21 8 0 -1.885298 2.270843 -1.455816 22 8 0 -1.885253 0.005169 -1.455565 23 1 0 -0.536962 -0.211026 -3.074433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410600 0.000000 3 H 1.086839 2.166295 0.000000 4 H 2.166313 1.086834 2.489480 0.000000 5 C 2.519384 2.923435 3.492391 4.009726 0.000000 6 H 3.387225 3.844733 4.288974 4.922853 1.098456 7 H 3.007722 3.502171 3.869008 4.544199 1.098775 8 C 2.923298 2.519321 4.009591 3.492333 1.558866 9 H 3.501483 3.007150 4.543460 3.868414 2.182595 10 H 3.844895 3.387365 4.923047 4.289112 2.205257 11 C 3.776087 3.775725 3.930785 3.930201 4.843058 12 C 2.822816 3.149271 3.418479 3.889323 2.845020 13 C 3.149269 2.822407 3.889476 3.418086 3.201201 14 H 3.977852 3.977460 3.867700 3.867025 5.521857 15 H 3.968505 3.455944 4.824569 4.069454 3.450918 16 H 4.800369 4.800076 4.984726 4.984254 5.551730 17 C 2.401063 1.382384 3.376790 2.144949 2.560227 18 H 3.383983 2.133771 4.267096 2.456342 3.542634 19 C 1.382316 2.401101 2.144862 3.376828 1.514984 20 H 2.133751 3.384003 2.456275 4.267104 2.219620 21 O 3.528920 3.042233 3.981186 3.194666 4.365936 22 O 3.042181 3.528270 3.194714 3.980321 3.940702 23 H 3.455687 3.968177 4.069132 4.824157 2.775680 6 7 8 9 10 6 H 0.000000 7 H 1.746799 0.000000 8 C 2.205284 2.182572 0.000000 9 H 2.898980 2.281385 1.098764 0.000000 10 H 2.345689 2.898529 1.098452 1.746830 0.000000 11 C 4.997185 5.856330 4.842905 5.855903 4.997518 12 C 2.806814 3.893770 3.201523 4.279641 3.335417 13 C 3.334648 4.279407 2.844590 3.893226 2.806925 14 H 5.815831 6.460035 5.521667 6.459464 5.816104 15 H 3.435485 4.500299 2.775720 3.755023 2.340710 16 H 5.517817 6.606082 5.551648 6.605821 5.518262 17 C 3.325065 3.282093 1.515030 2.129984 2.155925 18 H 4.213043 4.225088 2.219611 2.587024 2.505930 19 C 2.155889 2.129999 2.560192 3.281592 3.325428 20 H 2.505967 2.587076 3.542635 4.224726 4.213406 21 O 4.639562 5.394217 3.940605 4.891288 4.026637 22 O 4.026382 4.891647 4.365761 5.393801 4.639952 23 H 2.340320 3.754899 3.451119 4.500530 3.436332 11 12 13 14 15 11 C 0.000000 12 C 2.220127 0.000000 13 C 2.220284 1.382931 0.000000 14 H 1.091909 3.120819 3.120942 0.000000 15 H 3.114446 2.213664 1.081811 4.047579 0.000000 16 H 1.107983 2.752893 2.753203 1.807964 3.400666 17 C 3.980422 3.008526 2.295939 4.473669 2.511611 18 H 4.349532 3.748344 2.699230 4.801623 2.629363 19 C 3.981367 2.297063 3.008988 4.474570 3.698851 20 H 4.350590 2.700236 3.748779 4.802684 4.484143 21 O 1.419285 2.252765 1.393525 2.061531 2.117905 22 O 1.419359 1.393361 2.252767 2.061484 3.255229 23 H 3.114540 1.081786 2.213850 4.047577 2.697483 16 17 18 19 20 16 H 0.000000 17 C 4.820335 0.000000 18 H 5.100859 1.088998 0.000000 19 C 4.821205 2.732387 3.814283 0.000000 20 H 5.101795 3.814222 4.890454 1.088994 0.000000 21 O 2.083847 2.919466 3.061865 3.836666 4.523553 22 O 2.083911 3.835656 4.522556 2.920203 3.062789 23 H 3.400753 3.698317 4.483781 2.511916 2.629534 21 22 23 21 O 0.000000 22 O 2.265675 0.000000 23 H 3.255396 2.117867 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 -0.835448 0.705789 1.462611 2 6 0 -0.834993 -0.704811 1.463073 3 1 0 -0.403766 1.245627 2.301327 4 1 0 -0.402995 -1.243853 2.302131 5 6 0 -2.076576 0.778891 -0.728633 6 1 0 -1.861625 1.171904 -1.731601 7 1 0 -3.085426 1.140062 -0.485566 8 6 0 -2.076300 -0.779976 -0.727928 9 1 0 -3.084838 -1.141323 -0.483875 10 1 0 -1.861785 -1.173785 -1.730671 11 6 0 2.625974 0.000201 0.128619 12 6 0 0.763902 0.691302 -0.863364 13 6 0 0.763715 -0.691628 -0.862856 14 1 0 3.065089 0.000533 1.128341 15 1 0 0.471591 -1.349003 -1.670840 16 1 0 3.419626 0.000175 -0.644520 17 6 0 -1.109511 -1.366114 0.280574 18 1 0 -0.969471 -2.445143 0.235825 19 6 0 -1.110635 1.366272 0.279889 20 1 0 -0.970954 2.445310 0.234362 21 8 0 1.784708 -1.132746 -0.023273 22 8 0 1.784359 1.132929 -0.023669 23 1 0 0.471244 1.348480 -1.671281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696035 0.9967787 0.9246158 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6389077243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000903 -0.000075 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489950904 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 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 0.000245018 -0.000145056 0.000359261 2 6 0.000239349 0.000151641 0.000334614 3 1 -0.000136082 0.000009222 -0.000040382 4 1 -0.000139260 -0.000009735 -0.000041180 5 6 -0.000188930 0.000441172 0.000000712 6 1 -0.000029259 0.000121287 0.000092687 7 1 -0.000108569 0.000011684 0.000085554 8 6 -0.000208756 -0.000438217 0.000000207 9 1 -0.000106408 -0.000012245 0.000086475 10 1 -0.000028050 -0.000121013 0.000091709 11 6 0.001613895 -0.000013268 0.003240296 12 6 0.002638470 -0.001530377 -0.000533110 13 6 0.002552565 0.001533169 -0.000556832 14 1 0.000703023 0.000006443 0.000666168 15 1 -0.000038221 0.000020038 -0.000050519 16 1 0.002253348 -0.000004803 0.000282453 17 6 -0.000040654 0.000221425 -0.000224593 18 1 0.000111167 -0.000019309 -0.000090176 19 6 -0.000062497 -0.000230320 -0.000248890 20 1 0.000120384 0.000017249 -0.000085071 21 8 -0.004639206 0.001899045 -0.001652709 22 8 -0.004704986 -0.001891684 -0.001657556 23 1 -0.000046342 -0.000016350 -0.000059117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704986 RMS 0.001176804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370465 RMS 0.000551572 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 --- -0.03889 0.00021 0.00190 0.00285 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25204 0.25517 0.25888 0.28338 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36918 0.38790 0.39040 Eigenvalues --- 0.41434 0.41515 0.43833 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D81 1 -0.56190 -0.56183 -0.17493 0.17489 -0.15529 D70 R17 D5 D11 D35 1 0.15526 0.12354 0.11776 -0.11776 0.11200 RFO step: Lambda0=9.500710628D-06 Lambda=-1.68139490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527073 RMS(Int)= 0.00369916 Iteration 2 RMS(Cart)= 0.00444718 RMS(Int)= 0.00122758 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00122756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R2 2.05383 0.00002 0.00000 0.00046 0.00046 2.05429 R3 2.61220 0.00043 0.00000 0.00095 0.00078 2.61298 R4 2.05382 0.00002 0.00000 0.00047 0.00047 2.05429 R5 2.61233 0.00042 0.00000 0.00082 0.00066 2.61298 R6 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R7 2.07638 -0.00008 0.00000 -0.00009 -0.00009 2.07629 R8 2.94583 -0.00023 0.00000 -0.00339 -0.00265 2.94318 R9 2.86290 -0.00020 0.00000 -0.00114 -0.00086 2.86205 R10 2.07636 -0.00008 0.00000 -0.00007 -0.00007 2.07629 R11 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R12 2.86299 -0.00021 0.00000 -0.00123 -0.00094 2.86205 R13 2.06341 0.00031 0.00000 0.00360 0.00360 2.06701 R14 2.09378 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R15 2.68206 -0.00044 0.00000 0.00291 0.00276 2.68482 R16 2.68220 -0.00045 0.00000 0.00275 0.00259 2.68479 R17 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R18 4.34082 -0.00020 0.00000 0.01190 0.01178 4.35260 R19 2.63307 0.00237 0.00000 0.00110 0.00116 2.63423 R20 2.04428 0.00004 0.00000 -0.00078 -0.00078 2.04350 R21 2.04433 0.00004 0.00000 -0.00082 -0.00082 2.04351 R22 4.33870 -0.00021 0.00000 0.01361 0.01350 4.35220 R23 2.63338 0.00233 0.00000 0.00078 0.00085 2.63423 R24 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R25 2.05790 -0.00003 0.00000 -0.00019 -0.00019 2.05771 A1 2.09016 0.00001 0.00000 0.00008 -0.00005 2.09010 A2 2.06935 0.00000 0.00000 -0.00045 -0.00024 2.06911 A3 2.09673 -0.00001 0.00000 -0.00006 -0.00016 2.09657 A4 2.09019 0.00000 0.00000 0.00004 -0.00009 2.09010 A5 2.06921 0.00001 0.00000 -0.00033 -0.00013 2.06908 A6 2.09678 -0.00002 0.00000 -0.00009 -0.00019 2.09659 A7 1.83801 0.00008 0.00000 0.00026 0.00024 1.83826 A8 1.93710 -0.00009 0.00000 -0.00056 -0.00047 1.93663 A9 1.92234 -0.00004 0.00000 0.00049 0.00052 1.92285 A10 1.90579 -0.00007 0.00000 -0.00024 -0.00027 1.90553 A11 1.88673 -0.00014 0.00000 -0.00118 -0.00115 1.88558 A12 1.96850 0.00025 0.00000 0.00114 0.00104 1.96953 A13 1.90583 -0.00008 0.00000 -0.00028 -0.00031 1.90552 A14 1.93707 -0.00009 0.00000 -0.00054 -0.00045 1.93662 A15 1.96849 0.00026 0.00000 0.00115 0.00105 1.96954 A16 1.83808 0.00009 0.00000 0.00022 0.00020 1.83828 A17 1.88667 -0.00015 0.00000 -0.00117 -0.00114 1.88553 A18 1.92233 -0.00004 0.00000 0.00052 0.00055 1.92289 A19 1.92924 0.00119 0.00000 0.00283 0.00267 1.93191 A20 1.91410 -0.00013 0.00000 -0.00118 0.00042 1.91452 A21 1.91394 -0.00012 0.00000 -0.00099 0.00061 1.91455 A22 1.92824 -0.00163 0.00000 -0.01553 -0.01388 1.91437 A23 1.92825 -0.00163 0.00000 -0.01556 -0.01390 1.91434 A24 1.84845 0.00236 0.00000 0.03147 0.02478 1.87323 A25 1.86873 -0.00011 0.00000 -0.00064 -0.00055 1.86818 A26 1.89318 -0.00009 0.00000 0.01059 0.00836 1.90154 A27 2.22400 -0.00022 0.00000 -0.00347 -0.00297 2.22103 A28 1.77684 0.00025 0.00000 0.00949 0.01086 1.78770 A29 1.54322 0.00031 0.00000 0.00282 0.00261 1.54583 A30 2.04391 0.00009 0.00000 -0.01377 -0.01259 2.03132 A31 2.22361 -0.00022 0.00000 -0.00316 -0.00265 2.22096 A32 1.86928 -0.00011 0.00000 -0.00110 -0.00102 1.86826 A33 1.89301 -0.00008 0.00000 0.01076 0.00853 1.90155 A34 1.54393 0.00030 0.00000 0.00226 0.00205 1.54597 A35 2.04371 0.00008 0.00000 -0.01359 -0.01241 2.03130 A36 1.77698 0.00024 0.00000 0.00923 0.01061 1.78759 A37 2.10721 -0.00025 0.00000 -0.00126 -0.00136 2.10585 A38 1.69457 0.00019 0.00000 0.00410 0.00438 1.69895 A39 2.07557 0.00012 0.00000 0.00228 0.00204 2.07761 A40 1.64634 -0.00013 0.00000 -0.00285 -0.00326 1.64308 A41 2.02422 0.00012 0.00000 -0.00111 -0.00075 2.02348 A42 1.73726 -0.00006 0.00000 -0.00129 -0.00121 1.73606 A43 2.10744 -0.00025 0.00000 -0.00140 -0.00150 2.10594 A44 1.69409 0.00019 0.00000 0.00448 0.00476 1.69884 A45 2.07565 0.00012 0.00000 0.00222 0.00197 2.07762 A46 1.64593 -0.00013 0.00000 -0.00262 -0.00303 1.64291 A47 2.02430 0.00012 0.00000 -0.00120 -0.00083 2.02347 A48 1.73724 -0.00005 0.00000 -0.00121 -0.00113 1.73611 A49 1.81943 -0.00055 0.00000 0.03734 0.02902 1.84844 A50 1.81932 -0.00056 0.00000 0.03748 0.02913 1.84845 D1 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D2 -2.89442 0.00001 0.00000 0.00167 0.00179 -2.89263 D3 2.89468 -0.00002 0.00000 -0.00197 -0.00210 2.89259 D4 0.00023 0.00000 0.00000 -0.00025 -0.00025 -0.00001 D5 0.57910 -0.00010 0.00000 0.00098 0.00100 0.58010 D6 -1.15414 -0.00001 0.00000 0.00160 0.00197 -1.15217 D7 -2.98715 -0.00009 0.00000 -0.00030 -0.00015 -2.98730 D8 -2.81039 -0.00011 0.00000 -0.00092 -0.00103 -2.81141 D9 1.73956 -0.00002 0.00000 -0.00030 -0.00006 1.73950 D10 -0.09345 -0.00011 0.00000 -0.00220 -0.00218 -0.09563 D11 -0.57975 0.00010 0.00000 -0.00049 -0.00051 -0.58026 D12 1.15422 0.00001 0.00000 -0.00160 -0.00196 1.15226 D13 2.98752 0.00009 0.00000 0.00000 -0.00015 2.98738 D14 2.80995 0.00011 0.00000 0.00122 0.00133 2.81128 D15 -1.73927 0.00002 0.00000 0.00012 -0.00012 -1.73939 D16 0.09404 0.00010 0.00000 0.00172 0.00169 0.09573 D17 -2.01927 -0.00001 0.00000 0.00039 0.00038 -2.01889 D18 -0.00057 0.00000 0.00000 0.00019 0.00019 -0.00039 D19 2.16601 0.00006 0.00000 0.00132 0.00135 2.16736 D20 -0.00066 0.00000 0.00000 0.00025 0.00025 -0.00041 D21 2.01804 0.00001 0.00000 0.00004 0.00006 2.01810 D22 -2.09856 0.00007 0.00000 0.00118 0.00122 -2.09734 D23 2.09730 -0.00007 0.00000 -0.00067 -0.00072 2.09658 D24 -2.16719 -0.00006 0.00000 -0.00088 -0.00091 -2.16810 D25 -0.00060 0.00000 0.00000 0.00026 0.00026 -0.00035 D26 -2.72292 0.00000 0.00000 -0.00185 -0.00184 -2.72476 D27 -0.96271 0.00009 0.00000 0.00154 0.00160 -0.96111 D28 0.83145 -0.00001 0.00000 -0.00140 -0.00138 0.83007 D29 1.56066 0.00000 0.00000 -0.00176 -0.00177 1.55889 D30 -2.96232 0.00009 0.00000 0.00163 0.00168 -2.96064 D31 -1.16815 -0.00001 0.00000 -0.00131 -0.00131 -1.16946 D32 -0.54821 0.00003 0.00000 -0.00137 -0.00130 -0.54951 D33 1.21200 0.00012 0.00000 0.00202 0.00215 1.21414 D34 3.00616 0.00002 0.00000 -0.00092 -0.00084 3.00532 D35 0.54929 -0.00003 0.00000 0.00085 0.00077 0.55006 D36 -1.21169 -0.00013 0.00000 -0.00198 -0.00211 -1.21380 D37 -3.00608 -0.00002 0.00000 0.00116 0.00108 -3.00500 D38 -1.55959 0.00000 0.00000 0.00128 0.00128 -1.55830 D39 2.96262 -0.00009 0.00000 -0.00155 -0.00160 2.96102 D40 1.16823 0.00002 0.00000 0.00159 0.00159 1.16981 D41 2.72395 0.00000 0.00000 0.00139 0.00138 2.72533 D42 0.96297 -0.00009 0.00000 -0.00144 -0.00150 0.96147 D43 -0.83142 0.00002 0.00000 0.00170 0.00168 -0.82974 D44 2.56141 -0.00031 0.00000 -0.18840 -0.18940 2.37201 D45 -1.59097 0.00003 0.00000 -0.19583 -0.19481 -1.78577 D46 0.49746 -0.00141 0.00000 -0.20422 -0.20451 0.29295 D47 -2.56185 0.00032 0.00000 0.18884 0.18984 -2.37201 D48 1.59063 -0.00002 0.00000 0.19616 0.19513 1.78577 D49 -0.49779 0.00142 0.00000 0.20453 0.20482 -0.29297 D50 1.77180 0.00021 0.00000 0.00074 0.00077 1.77257 D51 -0.00023 0.00000 0.00000 0.00012 0.00012 -0.00011 D52 -1.90578 -0.00019 0.00000 -0.01468 -0.01538 -1.92116 D53 -2.60618 0.00040 0.00000 0.01596 0.01669 -2.58949 D54 1.90498 0.00020 0.00000 0.01534 0.01604 1.92102 D55 -0.00057 0.00001 0.00000 0.00054 0.00054 -0.00003 D56 0.00100 -0.00001 0.00000 -0.00088 -0.00088 0.00012 D57 -1.77103 -0.00021 0.00000 -0.00150 -0.00153 -1.77256 D58 2.60660 -0.00040 0.00000 -0.01630 -0.01703 2.58958 D59 0.99797 -0.00005 0.00000 -0.00129 -0.00168 0.99630 D60 -1.12666 0.00020 0.00000 -0.00010 -0.00034 -1.12699 D61 3.10980 0.00011 0.00000 0.00194 0.00140 3.11120 D62 -0.98737 -0.00002 0.00000 -0.01685 -0.01544 -1.00281 D63 -3.11200 0.00023 0.00000 -0.01565 -0.01410 -3.12610 D64 1.12446 0.00014 0.00000 -0.01362 -0.01237 1.11209 D65 -3.03607 -0.00020 0.00000 -0.00409 -0.00399 -3.04006 D66 1.12249 0.00006 0.00000 -0.00289 -0.00265 1.11984 D67 -0.92423 -0.00003 0.00000 -0.00086 -0.00092 -0.92515 D68 0.30847 -0.00134 0.00000 -0.12561 -0.12653 0.18194 D69 2.27555 -0.00138 0.00000 -0.11817 -0.11902 2.15653 D70 -2.36142 -0.00088 0.00000 -0.11333 -0.11356 -2.47498 D71 -0.99758 0.00005 0.00000 0.00107 0.00146 -0.99612 D72 1.12698 -0.00020 0.00000 -0.00009 0.00015 1.12713 D73 -3.10947 -0.00011 0.00000 -0.00210 -0.00156 -3.11103 D74 3.03650 0.00019 0.00000 0.00384 0.00374 3.04024 D75 -1.12213 -0.00006 0.00000 0.00268 0.00243 -1.11970 D76 0.92460 0.00003 0.00000 0.00067 0.00072 0.92533 D77 0.98784 0.00002 0.00000 0.01654 0.01515 1.00299 D78 3.11239 -0.00023 0.00000 0.01538 0.01384 3.12623 D79 -1.12405 -0.00014 0.00000 0.01337 0.01213 -1.11192 D80 -0.30760 0.00133 0.00000 0.12479 0.12570 -0.18189 D81 2.36085 0.00088 0.00000 0.11382 0.11404 2.47488 D82 -2.27529 0.00138 0.00000 0.11792 0.11877 -2.15652 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360911 0.001800 NO RMS Displacement 0.055192 0.001200 NO Predicted change in Energy=-1.105727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666031 0.431865 0.077483 2 6 0 0.665880 1.843683 0.077521 3 1 0 0.199213 -0.107701 0.897665 4 1 0 0.198918 2.383104 0.897716 5 6 0 1.994893 0.359214 -2.060387 6 1 0 1.823001 -0.033514 -3.071545 7 1 0 2.992416 -0.001799 -1.774350 8 6 0 1.994928 1.916676 -2.060154 9 1 0 2.992352 2.277554 -1.773600 10 1 0 1.823446 2.309702 -3.071262 11 6 0 -2.701700 1.137865 -1.278006 12 6 0 -0.837853 0.446029 -2.324319 13 6 0 -0.837816 1.829621 -2.324314 14 1 0 -2.999373 1.137900 -0.225477 15 1 0 -0.509557 2.484190 -3.120028 16 1 0 -3.589350 1.137854 -1.934402 17 6 0 0.988049 2.504588 -1.093529 18 1 0 0.850835 3.583504 -1.146454 19 6 0 0.988321 -0.228934 -1.093589 20 1 0 0.851266 -1.307867 -1.146582 21 8 0 -1.905125 2.282343 -1.550325 22 8 0 -1.905165 -0.006629 -1.550299 23 1 0 -0.509553 -0.208608 -3.119954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411818 0.000000 3 H 1.087083 2.167559 0.000000 4 H 2.167558 1.087082 2.490804 0.000000 5 C 2.518261 2.922426 3.491783 4.008994 0.000000 6 H 3.386965 3.844400 4.289151 4.922674 1.098282 7 H 3.004899 3.499715 3.866893 4.542172 1.098727 8 C 2.922349 2.518204 4.008913 3.491733 1.557462 9 H 3.499263 3.004557 4.541665 3.866567 2.181101 10 H 3.844539 3.387029 4.922840 4.289204 2.203558 11 C 3.698296 3.698138 3.834094 3.833794 4.824562 12 C 2.833817 3.159665 3.429767 3.899829 2.846338 13 C 3.159732 2.833745 3.899974 3.429671 3.202498 14 H 3.745057 3.744865 3.611637 3.611255 5.377353 15 H 3.977200 3.466441 4.833436 4.080983 3.451178 16 H 4.759660 4.759517 4.891342 4.891065 5.639674 17 C 2.402321 1.382731 3.378042 2.145354 2.559527 18 H 3.386001 2.135251 4.269429 2.458574 3.541213 19 C 1.382728 2.402334 2.145340 3.378046 1.514530 20 H 2.135255 3.386010 2.458560 4.269423 2.218576 21 O 3.561582 3.074471 4.016616 3.229560 4.378210 22 O 3.074573 3.561421 3.229730 4.016313 3.950250 23 H 3.466382 3.977107 4.080906 4.833278 2.778012 6 7 8 9 10 6 H 0.000000 7 H 1.746784 0.000000 8 C 2.203568 2.181103 0.000000 9 H 2.897081 2.279353 1.098727 0.000000 10 H 2.343216 2.896810 1.098278 1.746798 0.000000 11 C 5.006178 5.828220 4.824584 5.828098 5.006587 12 C 2.805076 3.895379 3.202691 4.281150 3.333724 13 C 3.333102 4.281033 2.846366 3.895397 2.805482 14 H 5.720804 6.292810 5.377320 6.292556 5.721118 15 H 3.432493 4.500534 2.778102 3.757517 2.340028 16 H 5.653206 6.681622 5.639728 6.681585 5.653675 17 C 3.324403 3.280698 1.514533 2.128679 2.155759 18 H 4.211164 4.223153 2.218583 2.585519 2.504682 19 C 2.155734 2.128714 2.559520 3.280402 3.324650 20 H 2.504741 2.585427 3.541222 4.222871 4.211453 21 O 4.645021 5.408641 3.950196 4.902566 4.026940 22 O 4.026677 4.902706 4.378330 5.408607 4.645563 23 H 2.339617 3.757287 3.451439 4.500779 3.433241 11 12 13 14 15 11 C 0.000000 12 C 2.246627 0.000000 13 C 2.246630 1.383592 0.000000 14 H 1.093813 3.091276 3.091265 0.000000 15 H 3.164036 2.212472 1.081376 4.048469 0.000000 16 H 1.103983 2.863808 2.863828 1.807898 3.564190 17 C 3.939062 3.014370 2.303083 4.303589 2.519908 18 H 4.314970 3.752704 2.704626 4.653308 2.637073 19 C 3.939340 2.303298 3.014483 4.303900 3.702855 20 H 4.315373 2.704873 3.752850 4.653775 4.486204 21 O 1.420746 2.260572 1.393974 2.064546 2.110052 22 O 1.420731 1.393972 2.260563 2.064555 3.258212 23 H 3.164058 1.081372 2.212505 4.048491 2.692798 16 17 18 19 20 16 H 0.000000 17 C 4.850526 0.000000 18 H 5.130040 1.088893 0.000000 19 C 4.850789 2.733522 3.815282 0.000000 20 H 5.130428 3.815277 4.891371 1.088893 0.000000 21 O 2.072192 2.937433 3.074321 3.858387 4.544261 22 O 2.072162 3.858177 4.543972 2.937731 3.074755 23 H 3.564217 3.702788 4.486142 2.519959 2.637119 21 22 23 21 O 0.000000 22 O 2.288971 0.000000 23 H 3.258250 2.110058 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 -0.817343 0.705990 1.467074 2 6 0 -0.817181 -0.705828 1.467128 3 1 0 -0.374893 1.245566 2.300647 4 1 0 -0.374579 -1.245238 2.300728 5 6 0 -2.082653 0.778613 -0.709013 6 1 0 -1.881053 1.171333 -1.714672 7 1 0 -3.088173 1.139618 -0.452488 8 6 0 -2.082682 -0.778850 -0.708768 9 1 0 -3.088112 -1.139734 -0.451716 10 1 0 -1.881487 -1.171883 -1.714383 11 6 0 2.588861 0.000009 0.211383 12 6 0 0.756638 0.691820 -0.889385 13 6 0 0.756613 -0.691773 -0.889370 14 1 0 2.855400 -0.000015 1.272224 15 1 0 0.451942 -1.346351 -1.694402 16 1 0 3.495462 0.000021 -0.418580 17 6 0 -1.104709 -1.366745 0.287102 18 1 0 -0.965987 -2.445660 0.238251 19 6 0 -1.105003 1.366776 0.287011 20 1 0 -0.966455 2.445710 0.238070 21 8 0 1.800663 -1.144479 -0.084273 22 8 0 1.800683 1.144493 -0.084265 23 1 0 0.451913 1.346447 -1.694351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521286 0.9973272 0.9260121 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8381706112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000137 -0.001339 0.000054 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577260 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 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 -0.000057878 0.000086122 -0.000112489 2 6 -0.000061064 -0.000087209 -0.000109171 3 1 0.000012133 0.000005616 0.000012303 4 1 0.000011938 -0.000005686 0.000012025 5 6 0.000033159 -0.000070095 -0.000004048 6 1 -0.000001855 -0.000018847 -0.000018416 7 1 0.000008304 -0.000006296 -0.000022093 8 6 0.000033671 0.000069701 -0.000004252 9 1 0.000008374 0.000006326 -0.000023655 10 1 -0.000003300 0.000018996 -0.000018358 11 6 0.000265460 0.000007094 -0.001210537 12 6 -0.000882151 0.000323066 0.000326488 13 6 -0.000871881 -0.000322528 0.000321086 14 1 0.000219688 -0.000001812 -0.000127815 15 1 0.000074327 0.000008966 0.000055480 16 1 -0.000593658 0.000001777 0.000267783 17 6 -0.000034384 -0.000086602 0.000104368 18 1 -0.000030900 0.000007345 0.000044915 19 6 -0.000039216 0.000088479 0.000103561 20 1 -0.000030575 -0.000007257 0.000045807 21 8 0.000926848 -0.000139231 0.000151266 22 8 0.000940855 0.000130634 0.000151655 23 1 0.000072105 -0.000008557 0.000054097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210537 RMS 0.000293218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906640 RMS 0.000147975 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00190 0.00411 0.00433 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02529 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25783 0.25890 0.28657 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35973 0.36064 0.37266 0.38792 0.39082 Eigenvalues --- 0.41523 0.41591 0.43836 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D81 1 -0.56192 -0.56184 -0.17446 0.17446 -0.15633 D70 R17 D11 D5 D35 1 0.15632 0.12390 -0.11766 0.11765 0.11196 RFO step: Lambda0=5.386957599D-07 Lambda=-1.90618081D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151398 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R2 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R3 2.61298 -0.00010 0.00000 0.00013 0.00013 2.61311 R4 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R5 2.61298 -0.00010 0.00000 0.00007 0.00007 2.61305 R6 2.07545 0.00002 0.00000 0.00009 0.00009 2.07554 R7 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R8 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R9 2.86205 0.00002 0.00000 0.00024 0.00024 2.86228 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07544 0.00002 0.00000 0.00010 0.00010 2.07555 R12 2.86205 0.00002 0.00000 0.00018 0.00018 2.86224 R13 2.06701 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R14 2.08623 0.00032 0.00000 0.00094 0.00094 2.08716 R15 2.68482 -0.00015 0.00000 -0.00028 -0.00028 2.68454 R16 2.68479 -0.00014 0.00000 -0.00031 -0.00031 2.68449 R17 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R18 4.35260 -0.00004 0.00000 -0.00390 -0.00390 4.34870 R19 2.63423 -0.00091 0.00000 -0.00262 -0.00262 2.63160 R20 2.04350 -0.00001 0.00000 0.00004 0.00004 2.04353 R21 2.04351 -0.00001 0.00000 0.00000 0.00000 2.04351 R22 4.35220 -0.00004 0.00000 -0.00246 -0.00246 4.34974 R23 2.63423 -0.00090 0.00000 -0.00277 -0.00277 2.63145 R24 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R25 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 A1 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09031 A2 2.06911 0.00000 0.00000 -0.00023 -0.00023 2.06887 A3 2.09657 0.00001 0.00000 0.00022 0.00022 2.09679 A4 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09029 A5 2.06908 0.00000 0.00000 -0.00014 -0.00014 2.06895 A6 2.09659 0.00001 0.00000 0.00017 0.00017 2.09676 A7 1.83826 -0.00002 0.00000 0.00000 0.00000 1.83826 A8 1.93663 0.00002 0.00000 0.00009 0.00009 1.93671 A9 1.92285 0.00001 0.00000 -0.00003 -0.00003 1.92282 A10 1.90553 0.00001 0.00000 0.00004 0.00004 1.90556 A11 1.88558 0.00003 0.00000 0.00032 0.00032 1.88590 A12 1.96953 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A13 1.90552 0.00001 0.00000 0.00002 0.00002 1.90554 A14 1.93662 0.00002 0.00000 0.00012 0.00012 1.93673 A15 1.96954 -0.00005 0.00000 -0.00038 -0.00038 1.96916 A16 1.83828 -0.00002 0.00000 -0.00007 -0.00007 1.83821 A17 1.88553 0.00003 0.00000 0.00044 0.00044 1.88597 A18 1.92289 0.00001 0.00000 -0.00009 -0.00009 1.92280 A19 1.93191 -0.00020 0.00000 -0.00227 -0.00226 1.92965 A20 1.91452 -0.00027 0.00000 -0.00253 -0.00253 1.91199 A21 1.91455 -0.00027 0.00000 -0.00249 -0.00249 1.91206 A22 1.91437 0.00036 0.00000 0.00367 0.00367 1.91803 A23 1.91434 0.00036 0.00000 0.00369 0.00369 1.91803 A24 1.87323 0.00001 0.00000 -0.00001 -0.00001 1.87322 A25 1.86818 0.00001 0.00000 0.00027 0.00027 1.86845 A26 1.90154 0.00014 0.00000 0.00030 0.00030 1.90184 A27 2.22103 0.00001 0.00000 -0.00035 -0.00035 2.22068 A28 1.78770 -0.00024 0.00000 -0.00143 -0.00143 1.78626 A29 1.54583 0.00000 0.00000 -0.00026 -0.00026 1.54557 A30 2.03132 -0.00005 0.00000 0.00076 0.00076 2.03207 A31 2.22096 0.00001 0.00000 -0.00007 -0.00008 2.22088 A32 1.86826 0.00001 0.00000 -0.00008 -0.00008 1.86818 A33 1.90155 0.00013 0.00000 0.00037 0.00036 1.90191 A34 1.54597 0.00000 0.00000 -0.00079 -0.00079 1.54518 A35 2.03130 -0.00004 0.00000 0.00088 0.00088 2.03218 A36 1.78759 -0.00024 0.00000 -0.00136 -0.00136 1.78624 A37 2.10585 0.00005 0.00000 0.00016 0.00016 2.10601 A38 1.69895 -0.00006 0.00000 0.00000 0.00000 1.69895 A39 2.07761 -0.00002 0.00000 -0.00053 -0.00053 2.07708 A40 1.64308 0.00004 0.00000 0.00051 0.00051 1.64358 A41 2.02348 -0.00002 0.00000 0.00021 0.00021 2.02368 A42 1.73606 0.00001 0.00000 -0.00009 -0.00009 1.73597 A43 2.10594 0.00005 0.00000 -0.00009 -0.00009 2.10585 A44 1.69884 -0.00006 0.00000 0.00036 0.00036 1.69920 A45 2.07762 -0.00002 0.00000 -0.00057 -0.00057 2.07705 A46 1.64291 0.00004 0.00000 0.00094 0.00094 1.64384 A47 2.02347 -0.00002 0.00000 0.00019 0.00019 2.02366 A48 1.73611 0.00001 0.00000 -0.00014 -0.00014 1.73597 A49 1.84844 -0.00020 0.00000 -0.00075 -0.00075 1.84769 A50 1.84845 -0.00020 0.00000 -0.00074 -0.00073 1.84772 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.89263 -0.00001 0.00000 -0.00097 -0.00097 -2.89360 D3 2.89259 0.00001 0.00000 0.00094 0.00094 2.89352 D4 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00008 D5 0.58010 0.00000 0.00000 0.00140 0.00140 0.58150 D6 -1.15217 -0.00003 0.00000 0.00008 0.00008 -1.15209 D7 -2.98730 0.00001 0.00000 0.00020 0.00020 -2.98710 D8 -2.81141 0.00001 0.00000 0.00230 0.00230 -2.80911 D9 1.73950 -0.00002 0.00000 0.00099 0.00099 1.74049 D10 -0.09563 0.00002 0.00000 0.00111 0.00111 -0.09452 D11 -0.58026 0.00000 0.00000 -0.00087 -0.00087 -0.58113 D12 1.15226 0.00003 0.00000 -0.00023 -0.00023 1.15202 D13 2.98738 -0.00001 0.00000 -0.00048 -0.00048 2.98689 D14 2.81128 -0.00001 0.00000 -0.00188 -0.00188 2.80940 D15 -1.73939 0.00002 0.00000 -0.00124 -0.00124 -1.74063 D16 0.09573 -0.00002 0.00000 -0.00149 -0.00149 0.09424 D17 -2.01889 0.00000 0.00000 0.00091 0.00091 -2.01799 D18 -0.00039 0.00000 0.00000 0.00091 0.00091 0.00052 D19 2.16736 -0.00001 0.00000 0.00059 0.00059 2.16795 D20 -0.00041 0.00000 0.00000 0.00098 0.00098 0.00057 D21 2.01810 0.00000 0.00000 0.00098 0.00098 2.01907 D22 -2.09734 -0.00001 0.00000 0.00066 0.00066 -2.09668 D23 2.09658 0.00001 0.00000 0.00116 0.00116 2.09775 D24 -2.16810 0.00001 0.00000 0.00116 0.00116 -2.16693 D25 -0.00035 0.00000 0.00000 0.00085 0.00085 0.00050 D26 -2.72476 0.00002 0.00000 -0.00153 -0.00153 -2.72629 D27 -0.96111 -0.00002 0.00000 -0.00055 -0.00055 -0.96166 D28 0.83007 0.00001 0.00000 -0.00019 -0.00019 0.82988 D29 1.55889 0.00002 0.00000 -0.00169 -0.00169 1.55720 D30 -2.96064 -0.00002 0.00000 -0.00071 -0.00071 -2.96135 D31 -1.16946 0.00001 0.00000 -0.00035 -0.00035 -1.16981 D32 -0.54951 0.00001 0.00000 -0.00172 -0.00172 -0.55123 D33 1.21414 -0.00002 0.00000 -0.00073 -0.00073 1.21341 D34 3.00532 0.00000 0.00000 -0.00038 -0.00038 3.00494 D35 0.55006 -0.00002 0.00000 0.00033 0.00033 0.55039 D36 -1.21380 0.00002 0.00000 -0.00002 -0.00002 -1.21381 D37 -3.00500 0.00000 0.00000 -0.00022 -0.00022 -3.00522 D38 -1.55830 -0.00002 0.00000 0.00024 0.00024 -1.55806 D39 2.96102 0.00002 0.00000 -0.00010 -0.00010 2.96092 D40 1.16981 -0.00001 0.00000 -0.00030 -0.00030 1.16951 D41 2.72533 -0.00002 0.00000 0.00013 0.00013 2.72546 D42 0.96147 0.00002 0.00000 -0.00021 -0.00021 0.96126 D43 -0.82974 -0.00001 0.00000 -0.00041 -0.00041 -0.83015 D44 2.37201 -0.00016 0.00000 -0.00199 -0.00199 2.37002 D45 -1.78577 -0.00034 0.00000 -0.00407 -0.00408 -1.78985 D46 0.29295 0.00031 0.00000 0.00240 0.00240 0.29535 D47 -2.37201 0.00015 0.00000 0.00223 0.00223 -2.36978 D48 1.78577 0.00034 0.00000 0.00427 0.00427 1.79004 D49 -0.29297 -0.00031 0.00000 -0.00219 -0.00219 -0.29516 D50 1.77257 0.00001 0.00000 -0.00086 -0.00086 1.77171 D51 -0.00011 0.00000 0.00000 0.00030 0.00030 0.00019 D52 -1.92116 0.00020 0.00000 0.00173 0.00173 -1.91942 D53 -2.58949 -0.00019 0.00000 -0.00224 -0.00224 -2.59173 D54 1.92102 -0.00021 0.00000 -0.00108 -0.00108 1.91994 D55 -0.00003 0.00000 0.00000 0.00035 0.00035 0.00032 D56 0.00012 0.00000 0.00000 -0.00057 -0.00057 -0.00045 D57 -1.77256 -0.00001 0.00000 0.00059 0.00059 -1.77196 D58 2.58958 0.00019 0.00000 0.00202 0.00202 2.59160 D59 0.99630 0.00002 0.00000 -0.00016 -0.00016 0.99613 D60 -1.12699 -0.00003 0.00000 -0.00031 -0.00031 -1.12731 D61 3.11120 -0.00002 0.00000 -0.00069 -0.00069 3.11051 D62 -1.00281 -0.00003 0.00000 0.00002 0.00002 -1.00279 D63 -3.12610 -0.00009 0.00000 -0.00013 -0.00013 -3.12623 D64 1.11209 -0.00007 0.00000 -0.00051 -0.00051 1.11158 D65 -3.04006 0.00003 0.00000 -0.00057 -0.00057 -3.04063 D66 1.11984 -0.00002 0.00000 -0.00073 -0.00073 1.11911 D67 -0.92515 -0.00001 0.00000 -0.00111 -0.00111 -0.92626 D68 0.18194 0.00019 0.00000 0.00115 0.00115 0.18309 D69 2.15653 0.00015 0.00000 0.00089 0.00089 2.15742 D70 -2.47498 0.00001 0.00000 0.00005 0.00005 -2.47493 D71 -0.99612 -0.00002 0.00000 -0.00035 -0.00035 -0.99647 D72 1.12713 0.00004 0.00000 -0.00009 -0.00009 1.12704 D73 -3.11103 0.00002 0.00000 0.00023 0.00023 -3.11080 D74 3.04024 -0.00003 0.00000 0.00004 0.00004 3.04028 D75 -1.11970 0.00002 0.00000 0.00030 0.00031 -1.11940 D76 0.92533 0.00001 0.00000 0.00062 0.00062 0.92594 D77 1.00299 0.00003 0.00000 -0.00056 -0.00056 1.00242 D78 3.12623 0.00009 0.00000 -0.00030 -0.00030 3.12593 D79 -1.11192 0.00007 0.00000 0.00001 0.00001 -1.11191 D80 -0.18189 -0.00019 0.00000 -0.00170 -0.00170 -0.18359 D81 2.47488 -0.00001 0.00000 0.00026 0.00026 2.47515 D82 -2.15652 -0.00015 0.00000 -0.00111 -0.00112 -2.15764 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011006 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-9.261682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664223 0.432120 0.076897 2 6 0 0.664377 1.843557 0.076986 3 1 0 0.198042 -0.107573 0.897367 4 1 0 0.198306 2.383233 0.897532 5 6 0 1.994641 0.359066 -2.060116 6 1 0 1.823961 -0.034013 -3.071392 7 1 0 2.991815 -0.001846 -1.772761 8 6 0 1.994567 1.916716 -2.060243 9 1 0 2.991881 2.277752 -1.773512 10 1 0 1.823327 2.309636 -3.071493 11 6 0 -2.699665 1.137624 -1.279016 12 6 0 -0.837503 0.446232 -2.324639 13 6 0 -0.837734 1.829614 -2.324523 14 1 0 -2.993548 1.137443 -0.225660 15 1 0 -0.508560 2.484247 -3.119809 16 1 0 -3.591511 1.137733 -1.930541 17 6 0 0.986858 2.504283 -1.094121 18 1 0 0.849296 3.583199 -1.146781 19 6 0 0.986489 -0.228457 -1.094389 20 1 0 0.848884 -1.307363 -1.147153 21 8 0 -1.902862 2.282070 -1.550018 22 8 0 -1.902813 -0.006642 -1.550488 23 1 0 -0.508413 -0.207990 -3.120315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 H 1.087090 2.167349 0.000000 4 H 2.167339 1.087091 2.490806 0.000000 5 C 2.518367 2.922417 3.491736 4.008959 0.000000 6 H 3.387329 3.844761 4.289530 4.923230 1.098328 7 H 3.004538 3.499149 3.865996 4.541228 1.098720 8 C 2.922535 2.518433 4.009078 3.491794 1.557650 9 H 3.499766 3.005020 4.541906 3.866479 2.181281 10 H 3.844599 3.387228 4.923037 4.289436 2.203850 11 C 3.694858 3.695113 3.831953 3.832380 4.822114 12 C 2.832447 3.158475 3.429341 3.899649 2.845806 13 C 3.158431 2.832627 3.899500 3.429506 3.202308 14 H 3.737420 3.737727 3.605206 3.605758 5.371511 15 H 3.975622 3.464932 4.832651 4.080305 3.450414 16 H 4.758042 4.758248 4.889638 4.889987 5.641649 17 C 2.401923 1.382767 3.377876 2.145495 2.559439 18 H 3.385400 2.134983 4.269013 2.458235 3.541331 19 C 1.382798 2.401899 2.145543 3.377855 1.514655 20 H 2.134995 3.385389 2.458283 4.269015 2.218839 21 O 3.557962 3.070855 4.014211 3.227328 4.375920 22 O 3.070923 3.558423 3.227348 4.014848 3.947609 23 H 3.465109 3.975803 4.080555 4.832906 2.776842 6 7 8 9 10 6 H 0.000000 7 H 1.746815 0.000000 8 C 2.203831 2.181290 0.000000 9 H 2.897031 2.279598 1.098725 0.000000 10 H 2.343649 2.897415 1.098333 1.746793 0.000000 11 C 5.004852 5.825386 4.822149 5.825643 5.004403 12 C 2.805649 3.894743 3.202007 4.280466 3.333179 13 C 3.333998 4.280670 2.845938 3.894919 2.805287 14 H 5.716546 6.286181 5.371616 6.286614 5.716213 15 H 3.432875 4.499758 2.776764 3.756094 2.338914 16 H 5.657019 6.683092 5.641623 6.683214 5.656465 17 C 3.324649 3.280409 1.514630 2.129086 2.155821 18 H 4.211689 4.223125 2.218834 2.586050 2.505038 19 C 2.155854 2.129054 2.559464 3.280836 3.324326 20 H 2.504973 2.586100 3.541329 4.223484 4.211330 21 O 4.644140 5.405900 3.947629 4.899845 4.024939 22 O 4.025263 4.899675 4.375926 5.406129 4.643567 23 H 2.339365 3.756327 3.450078 4.499427 3.431885 11 12 13 14 15 11 C 0.000000 12 C 2.244772 0.000000 13 C 2.244710 1.383382 0.000000 14 H 1.093583 3.087396 3.087371 0.000000 15 H 3.162729 2.212240 1.081379 4.045386 0.000000 16 H 1.104479 2.866713 2.866567 1.806703 3.568199 17 C 3.936038 3.012979 2.301783 4.297221 2.517952 18 H 4.312012 3.751427 2.703370 4.647326 2.635205 19 C 3.935480 2.301232 3.012752 4.296635 3.700845 20 H 4.311329 2.702864 3.751201 4.646560 4.484455 21 O 1.420597 2.259498 1.392506 2.062448 2.109312 22 O 1.420569 1.392584 2.259504 2.062475 3.257490 23 H 3.162697 1.081391 2.212141 4.045382 2.692237 16 17 18 19 20 16 H 0.000000 17 C 4.850620 0.000000 18 H 5.129849 1.088925 0.000000 19 C 4.850125 2.732739 3.814483 0.000000 20 H 5.129259 3.814511 4.890562 1.088926 0.000000 21 O 2.075052 2.933889 3.070817 3.854698 4.540754 22 O 2.075026 3.855284 4.541370 2.933479 3.070244 23 H 3.568197 3.701043 4.484565 2.517841 2.635193 21 22 23 21 O 0.000000 22 O 2.288712 0.000000 23 H 3.257411 2.109325 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 -0.814985 0.705419 1.467149 2 6 0 -0.815277 -0.706018 1.466874 3 1 0 -0.372928 1.244858 2.301028 4 1 0 -0.373434 -1.245948 2.300551 5 6 0 -2.082382 0.779148 -0.707810 6 1 0 -1.882185 1.172464 -1.713567 7 1 0 -3.087492 1.140090 -0.449624 8 6 0 -2.082453 -0.778502 -0.708331 9 1 0 -3.087754 -1.139507 -0.450958 10 1 0 -1.881773 -1.171185 -1.714245 11 6 0 2.587021 -0.000091 0.209934 12 6 0 0.756275 0.691756 -0.889483 13 6 0 0.756370 -0.691626 -0.889712 14 1 0 2.849998 -0.000205 1.271427 15 1 0 0.450513 -1.346025 -1.694443 16 1 0 3.497524 -0.000128 -0.415252 17 6 0 -1.103462 -1.366416 0.286676 18 1 0 -0.964524 -2.445333 0.237784 19 6 0 -1.102824 1.366323 0.287113 20 1 0 -0.963632 2.445229 0.238668 21 8 0 1.798368 -1.144387 -0.084528 22 8 0 1.798552 1.144326 -0.084417 23 1 0 0.450638 1.346212 -1.694269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528128 0.9986175 0.9271249 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0788015951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000180 0.000048 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490585921 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0093 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 0.000001915 -0.000021275 -0.000007320 2 6 0.000006126 0.000018261 0.000002466 3 1 -0.000021288 0.000002808 -0.000013329 4 1 -0.000019172 -0.000002321 -0.000012512 5 6 -0.000020378 -0.000008519 -0.000009785 6 1 -0.000003300 0.000004146 0.000000938 7 1 -0.000002523 -0.000005128 -0.000001648 8 6 -0.000010436 0.000006114 -0.000009879 9 1 -0.000003733 0.000005399 -0.000001108 10 1 -0.000002981 -0.000004411 0.000001734 11 6 -0.000129597 0.000003496 0.000114109 12 6 0.000085376 0.000032855 -0.000152135 13 6 0.000118953 -0.000035222 -0.000136682 14 1 -0.000031177 -0.000001731 0.000027410 15 1 0.000012111 -0.000010862 -0.000011158 16 1 0.000016600 0.000001266 -0.000028872 17 6 -0.000012031 0.000015563 0.000008202 18 1 0.000011760 0.000002413 0.000014715 19 6 0.000000348 -0.000010072 0.000018530 20 1 0.000007311 -0.000001484 0.000012046 21 8 -0.000022910 -0.000046345 0.000094340 22 8 0.000003213 0.000046104 0.000096587 23 1 0.000015812 0.000008949 -0.000006649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152135 RMS 0.000042824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143053 RMS 0.000025501 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03903 -0.00023 0.00190 0.00410 0.00499 Eigenvalues --- 0.01344 0.01458 0.01498 0.01623 0.02276 Eigenvalues --- 0.02369 0.02529 0.02896 0.03183 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05171 Eigenvalues --- 0.05189 0.05478 0.06982 0.07200 0.07487 Eigenvalues --- 0.07503 0.07954 0.08524 0.09091 0.09436 Eigenvalues --- 0.09619 0.10309 0.10657 0.10958 0.11809 Eigenvalues --- 0.11868 0.12628 0.14564 0.18601 0.18974 Eigenvalues --- 0.23121 0.25499 0.25801 0.25890 0.28659 Eigenvalues --- 0.29151 0.29885 0.30414 0.31510 0.31908 Eigenvalues --- 0.31953 0.32781 0.34003 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.38030 0.38792 0.39346 Eigenvalues --- 0.41524 0.41572 0.43835 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.56731 -0.56569 -0.16900 0.16861 0.15497 D81 R17 D5 D11 D50 1 -0.15474 0.12125 0.11649 -0.11626 0.11453 RFO step: Lambda0=2.398523498D-10 Lambda=-2.34561803D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05869897 RMS(Int)= 0.00215757 Iteration 2 RMS(Cart)= 0.00256664 RMS(Int)= 0.00068181 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00068181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00001 0.00000 0.00080 0.00149 2.66872 R2 2.05430 0.00000 0.00000 -0.00047 -0.00047 2.05383 R3 2.61311 -0.00002 0.00000 0.00435 0.00467 2.61778 R4 2.05431 0.00000 0.00000 0.00014 0.00014 2.05445 R5 2.61305 -0.00001 0.00000 -0.00624 -0.00590 2.60715 R6 2.07554 0.00000 0.00000 -0.00161 -0.00161 2.07393 R7 2.07628 0.00000 0.00000 -0.00065 -0.00065 2.07563 R8 2.94353 0.00003 0.00000 0.00123 0.00074 2.94427 R9 2.86228 0.00000 0.00000 0.00409 0.00392 2.86621 R10 2.07629 0.00000 0.00000 0.00056 0.00056 2.07685 R11 2.07555 0.00000 0.00000 0.00137 0.00137 2.07691 R12 2.86224 0.00000 0.00000 -0.00472 -0.00493 2.85731 R13 2.06657 0.00003 0.00000 0.00086 0.00086 2.06743 R14 2.08716 0.00000 0.00000 0.00070 0.00070 2.08786 R15 2.68454 0.00004 0.00000 0.00715 0.00734 2.69187 R16 2.68449 0.00004 0.00000 -0.00720 -0.00698 2.67750 R17 2.61421 -0.00007 0.00000 -0.00252 -0.00298 2.61124 R18 4.34870 -0.00002 0.00000 -0.11782 -0.11782 4.23088 R19 2.63160 0.00013 0.00000 0.02128 0.02123 2.65283 R20 2.04353 0.00000 0.00000 0.00216 0.00216 2.04570 R21 2.04351 0.00001 0.00000 -0.00236 -0.00236 2.04115 R22 4.34974 -0.00002 0.00000 0.10950 0.10938 4.45912 R23 2.63145 0.00014 0.00000 -0.00904 -0.00915 2.62230 R24 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05775 R25 2.05777 0.00000 0.00000 0.00008 0.00008 2.05785 A1 2.09031 0.00000 0.00000 0.00215 0.00248 2.09279 A2 2.06887 0.00000 0.00000 -0.00806 -0.00865 2.06023 A3 2.09679 -0.00001 0.00000 0.00475 0.00503 2.10182 A4 2.09029 0.00000 0.00000 -0.00161 -0.00128 2.08901 A5 2.06895 0.00000 0.00000 0.00819 0.00761 2.07656 A6 2.09676 -0.00001 0.00000 -0.00553 -0.00527 2.09149 A7 1.83826 0.00000 0.00000 0.00613 0.00562 1.84387 A8 1.93671 0.00000 0.00000 -0.00260 -0.00167 1.93504 A9 1.92282 0.00000 0.00000 0.00485 0.00603 1.92885 A10 1.90556 0.00000 0.00000 0.00081 0.00193 1.90749 A11 1.88590 0.00000 0.00000 -0.01027 -0.00930 1.87660 A12 1.96916 0.00000 0.00000 0.00113 -0.00235 1.96681 A13 1.90554 0.00000 0.00000 -0.00134 -0.00013 1.90541 A14 1.93673 0.00000 0.00000 0.00255 0.00332 1.94006 A15 1.96916 0.00000 0.00000 -0.00147 -0.00480 1.96436 A16 1.83821 0.00000 0.00000 -0.00559 -0.00609 1.83212 A17 1.88597 0.00000 0.00000 0.01054 0.01157 1.89753 A18 1.92280 0.00000 0.00000 -0.00469 -0.00364 1.91916 A19 1.92965 0.00000 0.00000 0.00031 0.00029 1.92993 A20 1.91199 0.00004 0.00000 -0.00714 -0.00704 1.90495 A21 1.91206 0.00004 0.00000 0.00890 0.00895 1.92101 A22 1.91803 0.00001 0.00000 0.00176 0.00180 1.91983 A23 1.91803 0.00001 0.00000 0.00166 0.00173 1.91976 A24 1.87322 -0.00010 0.00000 -0.00566 -0.00592 1.86730 A25 1.86845 0.00001 0.00000 0.02877 0.02754 1.89599 A26 1.90184 -0.00002 0.00000 -0.00853 -0.00886 1.89297 A27 2.22068 0.00000 0.00000 -0.01668 -0.01796 2.20272 A28 1.78626 -0.00004 0.00000 -0.01928 -0.01840 1.76787 A29 1.54557 0.00001 0.00000 0.04293 0.04369 1.58926 A30 2.03207 0.00003 0.00000 -0.00561 -0.00588 2.02620 A31 2.22088 0.00000 0.00000 0.02240 0.02085 2.24174 A32 1.86818 0.00001 0.00000 -0.02755 -0.02868 1.83950 A33 1.90191 -0.00002 0.00000 0.00430 0.00329 1.90520 A34 1.54518 0.00001 0.00000 -0.04259 -0.04152 1.50366 A35 2.03218 0.00003 0.00000 0.01579 0.01477 2.04695 A36 1.78624 -0.00003 0.00000 -0.00546 -0.00461 1.78163 A37 2.10601 0.00001 0.00000 0.02239 0.02030 2.12630 A38 1.69895 -0.00002 0.00000 -0.03304 -0.03250 1.66645 A39 2.07708 -0.00001 0.00000 -0.00004 -0.00020 2.07689 A40 1.64358 -0.00001 0.00000 -0.03354 -0.03364 1.60994 A41 2.02368 0.00001 0.00000 0.00225 0.00242 2.02610 A42 1.73597 0.00001 0.00000 0.00824 0.00849 1.74446 A43 2.10585 0.00001 0.00000 -0.02120 -0.02317 2.08268 A44 1.69920 -0.00002 0.00000 0.02691 0.02740 1.72660 A45 2.07705 -0.00001 0.00000 -0.00353 -0.00363 2.07342 A46 1.64384 -0.00001 0.00000 0.03701 0.03704 1.68089 A47 2.02366 0.00001 0.00000 0.00097 0.00108 2.02473 A48 1.73597 0.00001 0.00000 -0.00729 -0.00713 1.72883 A49 1.84769 0.00007 0.00000 -0.00233 -0.00316 1.84453 A50 1.84772 0.00008 0.00000 0.00361 0.00295 1.85067 D1 0.00000 0.00000 0.00000 0.00766 0.00768 0.00768 D2 -2.89360 0.00001 0.00000 0.00376 0.00362 -2.88999 D3 2.89352 -0.00001 0.00000 0.00315 0.00334 2.89687 D4 -0.00008 0.00000 0.00000 -0.00075 -0.00073 -0.00080 D5 0.58150 -0.00001 0.00000 0.04011 0.03936 0.62086 D6 -1.15209 0.00000 0.00000 -0.01563 -0.01538 -1.16747 D7 -2.98710 0.00000 0.00000 -0.02244 -0.02262 -3.00972 D8 -2.80911 -0.00002 0.00000 0.03519 0.03461 -2.77450 D9 1.74049 -0.00001 0.00000 -0.02055 -0.02013 1.72036 D10 -0.09452 -0.00001 0.00000 -0.02736 -0.02737 -0.12190 D11 -0.58113 0.00001 0.00000 0.04201 0.04279 -0.53834 D12 1.15202 -0.00001 0.00000 -0.01317 -0.01354 1.13848 D13 2.98689 0.00000 0.00000 -0.02360 -0.02324 2.96366 D14 2.80940 0.00002 0.00000 0.03751 0.03813 2.84753 D15 -1.74063 0.00000 0.00000 -0.01767 -0.01820 -1.75883 D16 0.09424 0.00001 0.00000 -0.02810 -0.02790 0.06634 D17 -2.01799 0.00000 0.00000 0.17475 0.17423 -1.84376 D18 0.00052 0.00000 0.00000 0.16864 0.16865 0.16917 D19 2.16795 0.00000 0.00000 0.16331 0.16282 2.33077 D20 0.00057 0.00000 0.00000 0.18119 0.18123 0.18180 D21 2.01907 0.00000 0.00000 0.17508 0.17566 2.19473 D22 -2.09668 0.00000 0.00000 0.16975 0.16983 -1.92685 D23 2.09775 0.00000 0.00000 0.16951 0.16932 2.26707 D24 -2.16693 0.00000 0.00000 0.16339 0.16374 -2.00319 D25 0.00050 0.00000 0.00000 0.15807 0.15791 0.15842 D26 -2.72629 0.00001 0.00000 -0.12723 -0.12665 -2.85294 D27 -0.96166 -0.00001 0.00000 -0.07669 -0.07692 -1.03858 D28 0.82988 0.00000 0.00000 -0.06566 -0.06546 0.76442 D29 1.55720 0.00001 0.00000 -0.13139 -0.13132 1.42589 D30 -2.96135 -0.00001 0.00000 -0.08085 -0.08158 -3.04293 D31 -1.16981 0.00000 0.00000 -0.06983 -0.07013 -1.23994 D32 -0.55123 0.00001 0.00000 -0.12609 -0.12596 -0.67719 D33 1.21341 -0.00001 0.00000 -0.07555 -0.07623 1.13718 D34 3.00494 0.00000 0.00000 -0.06452 -0.06477 2.94017 D35 0.55039 -0.00001 0.00000 -0.12798 -0.12796 0.42243 D36 -1.21381 0.00001 0.00000 -0.07258 -0.07179 -1.28560 D37 -3.00522 0.00000 0.00000 -0.06501 -0.06451 -3.06973 D38 -1.55806 -0.00001 0.00000 -0.13259 -0.13267 -1.69073 D39 2.96092 0.00001 0.00000 -0.07719 -0.07650 2.88442 D40 1.16951 0.00000 0.00000 -0.06962 -0.06922 1.10029 D41 2.72546 -0.00001 0.00000 -0.12931 -0.12988 2.59558 D42 0.96126 0.00001 0.00000 -0.07391 -0.07371 0.88754 D43 -0.83015 0.00000 0.00000 -0.06634 -0.06643 -0.89658 D44 2.37002 0.00000 0.00000 0.04887 0.04887 2.41888 D45 -1.78985 0.00004 0.00000 0.04579 0.04585 -1.74400 D46 0.29535 -0.00001 0.00000 0.04543 0.04544 0.34078 D47 -2.36978 -0.00001 0.00000 0.00468 0.00479 -2.36500 D48 1.79004 -0.00004 0.00000 -0.00250 -0.00253 1.78751 D49 -0.29516 0.00001 0.00000 -0.00221 -0.00216 -0.29732 D50 1.77171 0.00002 0.00000 -0.00216 -0.00302 1.76869 D51 0.00019 0.00000 0.00000 0.06755 0.06760 0.06779 D52 -1.91942 0.00004 0.00000 0.08503 0.08491 -1.83451 D53 -2.59173 -0.00003 0.00000 -0.01445 -0.01526 -2.60699 D54 1.91994 -0.00005 0.00000 0.05526 0.05535 1.97529 D55 0.00032 0.00000 0.00000 0.07274 0.07267 0.07299 D56 -0.00045 0.00000 0.00000 -0.07602 -0.07605 -0.07650 D57 -1.77196 -0.00002 0.00000 -0.00630 -0.00544 -1.77740 D58 2.59160 0.00002 0.00000 0.01117 0.01188 2.60348 D59 0.99613 0.00000 0.00000 -0.05682 -0.05754 0.93859 D60 -1.12731 0.00000 0.00000 -0.04690 -0.04731 -1.17462 D61 3.11051 -0.00001 0.00000 -0.05500 -0.05565 3.05486 D62 -1.00279 0.00004 0.00000 -0.04984 -0.04974 -1.05253 D63 -3.12623 0.00003 0.00000 -0.03992 -0.03951 3.11744 D64 1.11158 0.00002 0.00000 -0.04802 -0.04785 1.06373 D65 -3.04063 0.00000 0.00000 -0.05247 -0.05200 -3.09263 D66 1.11911 0.00000 0.00000 -0.04255 -0.04177 1.07734 D67 -0.92626 -0.00001 0.00000 -0.05065 -0.05011 -0.97637 D68 0.18309 0.00001 0.00000 -0.04166 -0.04144 0.14165 D69 2.15742 0.00000 0.00000 -0.02158 -0.02240 2.13503 D70 -2.47493 -0.00001 0.00000 0.01623 0.01659 -2.45834 D71 -0.99647 0.00000 0.00000 -0.05897 -0.05835 -1.05482 D72 1.12704 0.00000 0.00000 -0.04814 -0.04778 1.07926 D73 -3.11080 0.00001 0.00000 -0.05199 -0.05146 3.12093 D74 3.04028 0.00000 0.00000 -0.06116 -0.06143 2.97884 D75 -1.11940 0.00000 0.00000 -0.05033 -0.05087 -1.17027 D76 0.92594 0.00001 0.00000 -0.05418 -0.05454 0.87140 D77 1.00242 -0.00004 0.00000 -0.06705 -0.06721 0.93521 D78 3.12593 -0.00004 0.00000 -0.05622 -0.05664 3.06929 D79 -1.11191 -0.00003 0.00000 -0.06007 -0.06032 -1.17223 D80 -0.18359 0.00000 0.00000 -0.07187 -0.07224 -0.25583 D81 2.47515 0.00001 0.00000 0.00758 0.00726 2.48241 D82 -2.15764 0.00001 0.00000 -0.03998 -0.03915 -2.19679 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.272574 0.001800 NO RMS Displacement 0.058635 0.001200 NO Predicted change in Energy=-7.177161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629944 0.445921 0.067909 2 6 0 0.690067 1.856847 0.075274 3 1 0 0.136129 -0.079686 0.880995 4 1 0 0.247378 2.410409 0.899607 5 6 0 2.006560 0.346901 -2.023229 6 1 0 1.929817 -0.092973 -3.025764 7 1 0 2.977048 0.017071 -1.628521 8 6 0 1.982697 1.903033 -2.096565 9 1 0 2.996002 2.288437 -1.916228 10 1 0 1.723128 2.248595 -3.107077 11 6 0 -2.695652 1.088702 -1.273269 12 6 0 -0.811423 0.471481 -2.343707 13 6 0 -0.860800 1.851986 -2.309695 14 1 0 -2.999078 1.041144 -0.223228 15 1 0 -0.532152 2.554440 -3.061515 16 1 0 -3.581734 1.119568 -1.932506 17 6 0 1.042642 2.516893 -1.083801 18 1 0 0.928267 3.598761 -1.130829 19 6 0 0.929613 -0.212529 -1.113451 20 1 0 0.767683 -1.287888 -1.170289 21 8 0 -1.896546 2.250279 -1.476508 22 8 0 -1.889365 -0.030375 -1.597460 23 1 0 -0.486166 -0.136376 -3.178334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412226 0.000000 3 H 1.086842 2.169376 0.000000 4 H 2.167324 1.087166 2.492648 0.000000 5 C 2.505541 2.901174 3.480662 3.986949 0.000000 6 H 3.398660 3.867197 4.298867 4.950360 1.097476 7 H 2.927573 3.393815 3.791814 4.423867 1.098377 8 C 2.939058 2.527827 4.025773 3.499402 1.558042 9 H 3.595816 3.077286 4.648799 3.936844 2.181744 10 H 3.811197 3.368685 4.883050 4.272884 2.207148 11 C 3.643010 3.724475 3.744993 3.889695 4.819077 12 C 2.809642 3.166257 3.405928 3.924231 2.838882 13 C 3.138844 2.844871 3.860793 3.440859 3.251015 14 H 3.689018 3.790022 3.507861 3.697988 5.364549 15 H 3.948369 3.438008 4.788382 4.039666 3.520841 16 H 4.711019 4.777347 4.814198 4.934495 5.642187 17 C 2.405344 1.379647 3.380002 2.139555 2.553532 18 H 3.386203 2.132061 4.266836 2.449176 3.540295 19 C 1.385269 2.398493 2.150600 3.376041 1.516731 20 H 2.134994 3.383314 2.463002 4.269964 2.221453 21 O 3.467577 3.041938 3.888230 3.204369 4.376755 22 O 3.057324 3.607369 3.201218 4.093707 3.937238 23 H 3.481791 3.992797 4.107142 4.863517 2.789534 6 7 8 9 10 6 H 0.000000 7 H 1.749598 0.000000 8 C 2.202327 2.182809 0.000000 9 H 2.835301 2.289593 1.099020 0.000000 10 H 2.352079 2.956036 1.099056 1.743536 0.000000 11 C 5.085524 5.783954 4.819533 5.852152 4.922786 12 C 2.880661 3.882074 3.149211 4.240348 3.188231 13 C 3.476085 4.308131 2.851930 3.901311 2.733094 14 H 5.782252 6.223958 5.391690 6.353186 5.663369 15 H 3.615434 4.561382 2.771267 3.718912 2.276379 16 H 5.748275 6.657743 5.621710 6.680804 5.549404 17 C 3.371898 3.207453 1.512024 2.135589 2.151439 18 H 4.268815 4.156165 2.218099 2.570862 2.521965 19 C 2.161398 2.123677 2.559512 3.342042 3.265172 20 H 2.494226 2.606566 3.537827 4.279244 4.143759 21 O 4.746797 5.363045 3.943802 4.912417 3.969987 22 O 4.078004 4.866743 4.356608 5.417131 4.530204 23 H 2.421185 3.797278 3.380044 4.426976 3.251791 11 12 13 14 15 11 C 0.000000 12 C 2.253246 0.000000 13 C 2.241308 1.381807 0.000000 14 H 1.094037 3.099481 3.095649 0.000000 15 H 3.166535 2.220802 1.080132 4.053599 0.000000 16 H 1.104847 2.874670 2.842919 1.807559 3.554360 17 C 4.006304 3.034573 2.359663 4.387929 2.528386 18 H 4.410609 3.778555 2.764364 4.773801 2.636470 19 C 3.855034 2.238884 2.983086 4.218863 3.686167 20 H 4.201604 2.639292 3.716048 4.528775 4.475466 21 O 1.424478 2.256912 1.387662 2.061140 2.113370 22 O 1.416874 1.403817 2.260201 2.065945 3.266000 23 H 3.164161 1.082536 2.201924 4.053878 2.693743 16 17 18 19 20 16 H 0.000000 17 C 4.904863 0.000000 18 H 5.208569 1.088913 0.000000 19 C 4.774682 2.731922 3.811330 0.000000 20 H 5.029339 3.815683 4.889446 1.088966 0.000000 21 O 2.079976 2.977269 3.149201 3.766220 4.439653 22 O 2.073340 3.917790 4.618162 2.866021 2.970474 23 H 3.565393 3.710007 4.488223 2.504789 2.632558 21 22 23 21 O 0.000000 22 O 2.283871 0.000000 23 H 3.252922 2.116451 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 -0.759498 0.619437 1.498699 2 6 0 -0.846957 -0.788117 1.424379 3 1 0 -0.276190 1.088059 2.351947 4 1 0 -0.435822 -1.396295 2.226262 5 6 0 -2.081086 0.864599 -0.615784 6 1 0 -1.970771 1.358612 -1.589558 7 1 0 -3.054631 1.191628 -0.226306 8 6 0 -2.085376 -0.685084 -0.776896 9 1 0 -3.110121 -1.059030 -0.643079 10 1 0 -1.807258 -0.978418 -1.798919 11 6 0 2.585680 -0.015265 0.203144 12 6 0 0.741123 0.700107 -0.875267 13 6 0 0.763027 -0.680846 -0.918639 14 1 0 2.863542 -0.033255 1.261154 15 1 0 0.439859 -1.332861 -1.716840 16 1 0 3.487253 -0.027212 -0.435377 17 6 0 -1.183011 -1.374347 0.221537 18 1 0 -1.088356 -2.453975 0.115818 19 6 0 -1.016710 1.349488 0.349857 20 1 0 -0.832719 2.422766 0.358154 21 8 0 1.769691 -1.146784 -0.084892 22 8 0 1.809483 1.136723 -0.076097 23 1 0 0.448666 1.360636 -1.681526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583112 1.0024041 0.9304925 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7209733044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.025385 -0.001681 0.008791 Ang= -3.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490240434 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 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 -0.000510301 0.000542832 -0.000390384 2 6 0.000339564 -0.000891410 0.000959690 3 1 -0.000226909 0.000135052 -0.000055745 4 1 0.000153354 -0.000006618 0.000127373 5 6 -0.000758857 0.000622277 -0.000313348 6 1 -0.000143673 0.000108391 -0.000213015 7 1 0.000221399 0.000203814 -0.000133379 8 6 0.000985223 -0.001020217 -0.000205470 9 1 -0.000014269 -0.000194510 0.000286615 10 1 0.000148374 -0.000147673 -0.000070421 11 6 0.001617686 0.001358505 -0.000463150 12 6 -0.004204582 -0.001688752 0.000314597 13 6 0.001665778 0.001132464 0.002740117 14 1 0.000301284 -0.000338412 -0.000348209 15 1 -0.000534417 0.000073976 -0.000224378 16 1 0.000234631 0.000316469 -0.000002998 17 6 -0.000914186 0.000956095 -0.000699055 18 1 0.000391751 0.000089096 0.000089895 19 6 0.001445665 -0.000124858 0.000809350 20 1 -0.000200094 0.000031670 -0.000274522 21 8 -0.002473045 0.000209683 -0.001347703 22 8 0.002696550 -0.001006696 -0.000973448 23 1 -0.000220924 -0.000361177 0.000387589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204582 RMS 0.000982744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003128024 RMS 0.000443826 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 --- -0.03901 0.00031 0.00244 0.00419 0.00499 Eigenvalues --- 0.01343 0.01458 0.01500 0.01623 0.02275 Eigenvalues --- 0.02373 0.02528 0.02895 0.03182 0.03498 Eigenvalues --- 0.03604 0.04078 0.04362 0.04637 0.05167 Eigenvalues --- 0.05181 0.05472 0.06981 0.07194 0.07485 Eigenvalues --- 0.07503 0.07954 0.08522 0.09075 0.09437 Eigenvalues --- 0.09619 0.10303 0.10656 0.10959 0.11805 Eigenvalues --- 0.11866 0.12614 0.14545 0.18518 0.18953 Eigenvalues --- 0.23064 0.25484 0.25753 0.25833 0.28627 Eigenvalues --- 0.29090 0.29882 0.30411 0.31506 0.31903 Eigenvalues --- 0.31948 0.32781 0.34002 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.38033 0.38792 0.39350 Eigenvalues --- 0.41503 0.41543 0.43826 Eigenvectors required to have negative eigenvalues: R18 R22 D53 D58 D70 1 0.56906 0.56379 -0.16990 0.16789 -0.15736 D81 R17 D50 D11 D5 1 0.15250 -0.12095 -0.11837 0.11753 -0.11521 RFO step: Lambda0=3.345674189D-09 Lambda=-5.66952728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02555353 RMS(Int)= 0.00055327 Iteration 2 RMS(Cart)= 0.00054961 RMS(Int)= 0.00030591 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66872 -0.00035 0.00000 -0.00200 -0.00176 2.66696 R2 2.05383 0.00000 0.00000 0.00052 0.00052 2.05436 R3 2.61778 0.00012 0.00000 -0.00545 -0.00534 2.61243 R4 2.05445 0.00003 0.00000 -0.00028 -0.00028 2.05416 R5 2.60715 0.00087 0.00000 0.00695 0.00708 2.61424 R6 2.07393 0.00016 0.00000 0.00072 0.00072 2.07465 R7 2.07563 0.00009 0.00000 0.00110 0.00110 2.07673 R8 2.94427 -0.00091 0.00000 -0.00179 -0.00194 2.94234 R9 2.86621 0.00004 0.00000 -0.00374 -0.00379 2.86242 R10 2.07685 -0.00003 0.00000 -0.00091 -0.00091 2.07594 R11 2.07691 -0.00002 0.00000 -0.00045 -0.00045 2.07646 R12 2.85731 0.00081 0.00000 0.00580 0.00574 2.86305 R13 2.06743 -0.00040 0.00000 -0.00102 -0.00102 2.06641 R14 2.08786 -0.00018 0.00000 -0.00064 -0.00064 2.08722 R15 2.69187 -0.00129 0.00000 -0.00929 -0.00940 2.68247 R16 2.67750 0.00055 0.00000 0.00893 0.00880 2.68630 R17 2.61124 0.00170 0.00000 0.00393 0.00399 2.61522 R18 4.23088 0.00026 0.00000 0.11101 0.11100 4.34188 R19 2.65283 -0.00313 0.00000 -0.02137 -0.02132 2.63151 R20 2.04570 -0.00016 0.00000 -0.00221 -0.00221 2.04348 R21 2.04115 0.00004 0.00000 0.00242 0.00242 2.04358 R22 4.45912 0.00035 0.00000 -0.10289 -0.10293 4.35618 R23 2.62230 -0.00038 0.00000 0.01033 0.01039 2.63269 R24 2.05775 0.00004 0.00000 0.00037 0.00037 2.05812 R25 2.05785 0.00001 0.00000 -0.00037 -0.00037 2.05748 A1 2.09279 -0.00018 0.00000 -0.00268 -0.00265 2.09014 A2 2.06023 0.00022 0.00000 0.00764 0.00756 2.06778 A3 2.10182 0.00001 0.00000 -0.00283 -0.00281 2.09901 A4 2.08901 0.00006 0.00000 0.00128 0.00130 2.09031 A5 2.07656 -0.00016 0.00000 -0.00633 -0.00638 2.07018 A6 2.09149 0.00010 0.00000 0.00285 0.00284 2.09433 A7 1.84387 0.00009 0.00000 -0.00294 -0.00303 1.84085 A8 1.93504 -0.00010 0.00000 0.00087 0.00099 1.93603 A9 1.92885 0.00003 0.00000 -0.00098 -0.00081 1.92805 A10 1.90749 -0.00034 0.00000 -0.00379 -0.00359 1.90390 A11 1.87660 0.00003 0.00000 0.00317 0.00334 1.87994 A12 1.96681 0.00028 0.00000 0.00327 0.00272 1.96953 A13 1.90541 -0.00011 0.00000 0.00077 0.00100 1.90641 A14 1.94006 -0.00012 0.00000 -0.00289 -0.00280 1.93726 A15 1.96436 0.00006 0.00000 0.00343 0.00291 1.96727 A16 1.83212 0.00008 0.00000 0.00427 0.00419 1.83631 A17 1.89753 0.00003 0.00000 -0.00509 -0.00494 1.89259 A18 1.91916 0.00005 0.00000 -0.00052 -0.00035 1.91881 A19 1.92993 0.00020 0.00000 0.00067 0.00064 1.93058 A20 1.90495 -0.00029 0.00000 0.00826 0.00841 1.91336 A21 1.92101 -0.00064 0.00000 -0.01040 -0.01030 1.91071 A22 1.91983 -0.00054 0.00000 -0.00241 -0.00242 1.91742 A23 1.91976 -0.00025 0.00000 -0.00148 -0.00147 1.91829 A24 1.86730 0.00156 0.00000 0.00556 0.00528 1.87257 A25 1.89599 -0.00037 0.00000 -0.02718 -0.02739 1.86860 A26 1.89297 0.00059 0.00000 0.01139 0.01097 1.90395 A27 2.20272 0.00019 0.00000 0.01982 0.01859 2.22130 A28 1.76787 0.00000 0.00000 0.00158 0.00184 1.76970 A29 1.58926 -0.00008 0.00000 -0.03627 -0.03579 1.55347 A30 2.02620 -0.00055 0.00000 0.00728 0.00654 2.03273 A31 2.24174 -0.00012 0.00000 -0.01841 -0.01985 2.22188 A32 1.83950 -0.00002 0.00000 0.02808 0.02783 1.86733 A33 1.90520 -0.00003 0.00000 -0.00550 -0.00648 1.89872 A34 1.50366 0.00012 0.00000 0.03452 0.03515 1.53881 A35 2.04695 -0.00021 0.00000 -0.01230 -0.01363 2.03332 A36 1.78163 0.00075 0.00000 0.01530 0.01553 1.79717 A37 2.12630 -0.00030 0.00000 -0.01048 -0.01127 2.11504 A38 1.66645 -0.00002 0.00000 0.02530 0.02545 1.69190 A39 2.07689 0.00016 0.00000 -0.00114 -0.00145 2.07544 A40 1.60994 0.00010 0.00000 0.01964 0.01974 1.62968 A41 2.02610 0.00006 0.00000 -0.00489 -0.00513 2.02097 A42 1.74446 0.00013 0.00000 0.00142 0.00148 1.74594 A43 2.08268 0.00000 0.00000 0.01467 0.01384 2.09652 A44 1.72660 0.00003 0.00000 -0.02458 -0.02443 1.70217 A45 2.07342 0.00013 0.00000 0.00504 0.00479 2.07821 A46 1.68089 0.00011 0.00000 -0.02289 -0.02268 1.65820 A47 2.02473 -0.00004 0.00000 0.00316 0.00288 2.02761 A48 1.72883 -0.00033 0.00000 -0.00039 -0.00034 1.72849 A49 1.84453 -0.00115 0.00000 0.00365 0.00344 1.84797 A50 1.85067 -0.00090 0.00000 -0.00497 -0.00518 1.84549 D1 0.00768 0.00006 0.00000 0.00355 0.00356 0.01124 D2 -2.88999 0.00003 0.00000 0.01326 0.01319 -2.87680 D3 2.89687 0.00027 0.00000 0.01244 0.01251 2.90937 D4 -0.00080 0.00023 0.00000 0.02215 0.02214 0.02134 D5 0.62086 -0.00030 0.00000 -0.03420 -0.03442 0.58644 D6 -1.16747 -0.00045 0.00000 0.00367 0.00368 -1.16379 D7 -3.00972 -0.00012 0.00000 0.01764 0.01760 -2.99213 D8 -2.77450 -0.00012 0.00000 -0.02523 -0.02539 -2.79989 D9 1.72036 -0.00027 0.00000 0.01264 0.01271 1.73307 D10 -0.12190 0.00006 0.00000 0.02661 0.02663 -0.09527 D11 -0.53834 -0.00007 0.00000 -0.03352 -0.03331 -0.57165 D12 1.13848 -0.00001 0.00000 0.00416 0.00411 1.14259 D13 2.96366 0.00016 0.00000 0.02066 0.02079 2.98445 D14 2.84753 -0.00009 0.00000 -0.02357 -0.02343 2.82410 D15 -1.75883 -0.00004 0.00000 0.01411 0.01399 -1.74484 D16 0.06634 0.00014 0.00000 0.03061 0.03067 0.09701 D17 -1.84376 0.00000 0.00000 -0.07097 -0.07105 -1.91481 D18 0.16917 -0.00003 0.00000 -0.06698 -0.06697 0.10219 D19 2.33077 0.00000 0.00000 -0.06731 -0.06740 2.26338 D20 0.18180 -0.00016 0.00000 -0.07631 -0.07629 0.10551 D21 2.19473 -0.00019 0.00000 -0.07231 -0.07221 2.12252 D22 -1.92685 -0.00016 0.00000 -0.07264 -0.07264 -1.99949 D23 2.26707 -0.00017 0.00000 -0.07280 -0.07280 2.19427 D24 -2.00319 -0.00020 0.00000 -0.06880 -0.06872 -2.07191 D25 0.15842 -0.00017 0.00000 -0.06913 -0.06914 0.08927 D26 -2.85294 0.00013 0.00000 0.05850 0.05866 -2.79428 D27 -1.03858 0.00023 0.00000 0.01947 0.01938 -1.01920 D28 0.76442 -0.00010 0.00000 0.00768 0.00769 0.77211 D29 1.42589 -0.00001 0.00000 0.06074 0.06081 1.48670 D30 -3.04293 0.00010 0.00000 0.02170 0.02153 -3.02140 D31 -1.23994 -0.00023 0.00000 0.00991 0.00984 -1.23009 D32 -0.67719 0.00023 0.00000 0.06132 0.06137 -0.61582 D33 1.13718 0.00033 0.00000 0.02229 0.02209 1.15926 D34 2.94017 0.00000 0.00000 0.01050 0.01040 2.95057 D35 0.42243 0.00009 0.00000 0.05954 0.05953 0.48196 D36 -1.28560 0.00009 0.00000 0.01849 0.01869 -1.26692 D37 -3.06973 -0.00012 0.00000 0.00761 0.00779 -3.06194 D38 -1.69073 0.00017 0.00000 0.05986 0.05980 -1.63093 D39 2.88442 0.00017 0.00000 0.01882 0.01896 2.90338 D40 1.10029 -0.00004 0.00000 0.00793 0.00806 1.10835 D41 2.59558 0.00002 0.00000 0.05786 0.05772 2.65330 D42 0.88754 0.00002 0.00000 0.01682 0.01688 0.90443 D43 -0.89658 -0.00018 0.00000 0.00594 0.00598 -0.89060 D44 2.41888 -0.00024 0.00000 -0.03685 -0.03690 2.38199 D45 -1.74400 -0.00053 0.00000 -0.03227 -0.03223 -1.77623 D46 0.34078 -0.00021 0.00000 -0.03211 -0.03223 0.30855 D47 -2.36500 -0.00055 0.00000 -0.01218 -0.01205 -2.37704 D48 1.78751 -0.00022 0.00000 -0.00518 -0.00519 1.78232 D49 -0.29732 -0.00035 0.00000 -0.00474 -0.00458 -0.30190 D50 1.76869 0.00009 0.00000 0.03356 0.03299 1.80168 D51 0.06779 0.00000 0.00000 -0.02890 -0.02884 0.03895 D52 -1.83451 -0.00083 0.00000 -0.05700 -0.05687 -1.89138 D53 -2.60699 0.00019 0.00000 0.02796 0.02723 -2.57976 D54 1.97529 0.00010 0.00000 -0.03450 -0.03461 1.94069 D55 0.07299 -0.00073 0.00000 -0.06259 -0.06263 0.01035 D56 -0.07650 0.00041 0.00000 0.09505 0.09500 0.01850 D57 -1.77740 0.00032 0.00000 0.03260 0.03317 -1.74424 D58 2.60348 -0.00051 0.00000 0.00450 0.00514 2.60862 D59 0.93859 0.00009 0.00000 0.02551 0.02513 0.96372 D60 -1.17462 0.00006 0.00000 0.02152 0.02102 -1.15360 D61 3.05486 0.00014 0.00000 0.02377 0.02337 3.07823 D62 -1.05253 -0.00043 0.00000 0.02208 0.02209 -1.03044 D63 3.11744 -0.00046 0.00000 0.01809 0.01798 3.13543 D64 1.06373 -0.00038 0.00000 0.02035 0.02033 1.08407 D65 -3.09263 0.00016 0.00000 0.02288 0.02326 -3.06937 D66 1.07734 0.00012 0.00000 0.01889 0.01916 1.09650 D67 -0.97637 0.00021 0.00000 0.02115 0.02150 -0.95486 D68 0.14165 0.00041 0.00000 0.03929 0.03943 0.18108 D69 2.13503 0.00021 0.00000 0.01386 0.01367 2.14869 D70 -2.45834 -0.00002 0.00000 -0.02491 -0.02466 -2.48300 D71 -1.05482 0.00002 0.00000 0.02427 0.02458 -1.03024 D72 1.07926 -0.00027 0.00000 0.01911 0.01951 1.09877 D73 3.12093 -0.00017 0.00000 0.01854 0.01885 3.13978 D74 2.97884 0.00011 0.00000 0.02938 0.02912 3.00797 D75 -1.17027 -0.00018 0.00000 0.02422 0.02406 -1.14621 D76 0.87140 -0.00008 0.00000 0.02366 0.02340 0.89480 D77 0.93521 0.00028 0.00000 0.03434 0.03435 0.96956 D78 3.06929 -0.00001 0.00000 0.02917 0.02928 3.09857 D79 -1.17223 0.00009 0.00000 0.02861 0.02862 -1.14361 D80 -0.25583 0.00075 0.00000 0.05832 0.05800 -0.19783 D81 2.48241 -0.00003 0.00000 -0.02290 -0.02305 2.45935 D82 -2.19679 0.00044 0.00000 0.02191 0.02200 -2.17479 Item Value Threshold Converged? Maximum Force 0.003128 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.107406 0.001800 NO RMS Displacement 0.025564 0.001200 NO Predicted change in Energy=-3.259486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647117 0.434838 0.073017 2 6 0 0.679316 1.845756 0.078309 3 1 0 0.162465 -0.096849 0.888031 4 1 0 0.228584 2.392751 0.902470 5 6 0 2.008210 0.349385 -2.035861 6 1 0 1.896190 -0.077017 -3.041309 7 1 0 2.995760 0.018321 -1.685358 8 6 0 1.980906 1.905373 -2.085466 9 1 0 2.984861 2.292108 -1.863438 10 1 0 1.751746 2.263027 -3.098860 11 6 0 -2.698455 1.118934 -1.278239 12 6 0 -0.833213 0.467683 -2.341508 13 6 0 -0.842027 1.851110 -2.305747 14 1 0 -2.998043 1.083367 -0.227183 15 1 0 -0.526215 2.528942 -3.086942 16 1 0 -3.586147 1.137029 -1.935214 17 6 0 1.005986 2.505357 -1.093013 18 1 0 0.889349 3.587257 -1.138216 19 6 0 0.968807 -0.227409 -1.097062 20 1 0 0.812617 -1.303297 -1.156146 21 8 0 -1.904216 2.272611 -1.508886 22 8 0 -1.895331 -0.014300 -1.580753 23 1 0 -0.494210 -0.164334 -3.150818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411295 0.000000 3 H 1.087118 2.167141 0.000000 4 H 2.167161 1.087017 2.490520 0.000000 5 C 2.511423 2.911151 3.486409 3.997024 0.000000 6 H 3.394290 3.861328 4.294870 4.943082 1.097859 7 H 2.963358 3.437433 3.829250 4.471245 1.098959 8 C 2.932664 2.525790 4.019615 3.497990 1.557018 9 H 3.558702 3.047154 4.609080 3.906077 2.181226 10 H 3.824041 3.379146 4.897972 4.283398 2.204034 11 C 3.672429 3.711850 3.788895 3.865962 4.828964 12 C 2.832382 3.168965 3.426367 3.918762 2.860262 13 C 3.143548 2.828115 3.873470 3.425236 3.232934 14 H 3.714553 3.767961 3.553227 3.660837 5.373324 15 H 3.968290 3.455266 4.813468 4.062473 3.504076 16 H 4.737784 4.769774 4.852346 4.917466 5.650429 17 C 2.403219 1.383395 3.377505 2.144525 2.557661 18 H 3.385781 2.134684 4.266928 2.455169 3.541388 19 C 1.382441 2.400691 2.146586 3.378062 1.514726 20 H 2.135262 3.384993 2.461072 4.270804 2.221419 21 O 3.519820 3.062031 3.953572 3.221477 4.391307 22 O 3.066060 3.583449 3.215002 4.058487 3.946774 23 H 3.471995 3.980563 4.092441 4.846675 2.787318 6 7 8 9 10 6 H 0.000000 7 H 1.748355 0.000000 8 C 2.202427 2.179674 0.000000 9 H 2.861003 2.280776 1.098538 0.000000 10 H 2.345204 2.929892 1.098817 1.745763 0.000000 11 C 5.064532 5.813878 4.813162 5.832571 4.942459 12 C 2.869854 3.910689 3.170454 4.258494 3.237106 13 C 3.428783 4.297976 2.832035 3.877524 2.743422 14 H 5.763619 6.259893 5.377624 6.319298 5.674383 15 H 3.558251 4.546643 2.770821 3.725683 2.293460 16 H 5.723056 6.680975 5.621834 6.672145 5.578086 17 C 3.355142 3.239663 1.515062 2.134239 2.153672 18 H 4.249988 4.180148 2.217547 2.567982 2.518222 19 C 2.159341 2.124856 2.559306 3.316591 3.289751 20 H 2.496344 2.606310 3.538941 4.259794 4.168305 21 O 4.723575 5.396548 3.944805 4.901956 3.986749 22 O 4.063594 4.892318 4.354894 5.405156 4.559829 23 H 2.394499 3.789567 3.397773 4.449201 3.307431 11 12 13 14 15 11 C 0.000000 12 C 2.243613 0.000000 13 C 2.244590 1.383917 0.000000 14 H 1.093497 3.088029 3.091644 0.000000 15 H 3.158823 2.213303 1.081416 4.046955 0.000000 16 H 1.104509 2.862123 2.859616 1.807240 3.553461 17 C 3.959717 3.015544 2.305193 4.336353 2.514747 18 H 4.357128 3.761233 2.715695 4.712882 2.630852 19 C 3.910790 2.297623 3.010030 4.267402 3.713783 20 H 4.267287 2.692621 3.742955 4.591325 4.495164 21 O 1.419501 2.257891 1.393161 2.062406 2.110653 22 O 1.421529 1.392534 2.261597 2.062279 3.257479 23 H 3.164179 1.081365 2.212947 4.046428 2.694223 16 17 18 19 20 16 H 0.000000 17 C 4.865112 0.000000 18 H 5.164193 1.089108 0.000000 19 C 4.828229 2.733022 3.815716 0.000000 20 H 5.090311 3.814082 4.891189 1.088770 0.000000 21 O 2.073691 2.948966 3.109614 3.830661 4.504745 22 O 2.076068 3.873526 4.574002 2.912501 3.028992 23 H 3.568097 3.689498 4.476520 2.522361 2.642678 21 22 23 21 O 0.000000 22 O 2.288057 0.000000 23 H 3.259257 2.109681 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 -0.792871 0.677085 1.476971 2 6 0 -0.829901 -0.733550 1.454772 3 1 0 -0.329310 1.191527 2.314997 4 1 0 -0.404092 -1.297634 2.280666 5 6 0 -2.094486 0.807304 -0.666877 6 1 0 -1.953124 1.252048 -1.660614 7 1 0 -3.090296 1.135539 -0.337733 8 6 0 -2.070993 -0.747574 -0.745026 9 1 0 -3.082017 -1.134535 -0.558270 10 1 0 -1.814925 -1.087044 -1.758233 11 6 0 2.586697 0.005565 0.206414 12 6 0 0.753930 0.683816 -0.895738 13 6 0 0.757140 -0.700061 -0.885829 14 1 0 2.857049 0.020265 1.265861 15 1 0 0.460926 -1.361906 -1.688125 16 1 0 3.492254 -0.003627 -0.425901 17 6 0 -1.126058 -1.369810 0.262611 18 1 0 -1.011810 -2.451114 0.200277 19 6 0 -1.079684 1.362388 0.311107 20 1 0 -0.918331 2.438585 0.276670 21 8 0 1.795345 -1.140517 -0.067888 22 8 0 1.796075 1.147357 -0.096854 23 1 0 0.439675 1.332197 -1.702086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541383 0.9997161 0.9280371 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2522594245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.018141 0.001276 -0.007071 Ang= 2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490514524 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 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 -0.000048655 -0.000092169 0.000281677 2 6 0.000178391 0.000309915 -0.000538475 3 1 0.000025113 0.000001410 -0.000017317 4 1 0.000021929 0.000031386 0.000026016 5 6 0.000214068 -0.000031191 0.000147252 6 1 -0.000195735 0.000021469 0.000012282 7 1 0.000004485 -0.000080652 -0.000208152 8 6 -0.000259997 0.000045612 0.000021710 9 1 0.000005206 -0.000029642 0.000195853 10 1 0.000201462 0.000058266 0.000006624 11 6 0.000027507 -0.000751876 -0.000004566 12 6 0.000932898 0.000482284 0.000177418 13 6 -0.000990156 -0.000522490 -0.000172495 14 1 -0.000035991 0.000173164 0.000015960 15 1 0.000115362 0.000002425 0.000096398 16 1 -0.000029790 -0.000174157 0.000008947 17 6 0.000127114 -0.000167740 0.000393129 18 1 -0.000198113 -0.000059273 -0.000092406 19 6 0.000039876 -0.000027944 -0.000193895 20 1 0.000135208 -0.000023200 0.000033996 21 8 0.000742841 0.000354920 -0.000092718 22 8 -0.000866862 0.000427667 -0.000003346 23 1 -0.000146160 0.000051815 -0.000093892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990156 RMS 0.000291288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529432 RMS 0.000110153 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00021 0.00320 0.00494 0.00499 Eigenvalues --- 0.01344 0.01459 0.01498 0.01623 0.02276 Eigenvalues --- 0.02385 0.02529 0.02896 0.03183 0.03530 Eigenvalues --- 0.03620 0.04079 0.04362 0.04643 0.05173 Eigenvalues --- 0.05188 0.05481 0.06987 0.07199 0.07487 Eigenvalues --- 0.07504 0.07954 0.08524 0.09088 0.09492 Eigenvalues --- 0.09622 0.10308 0.10657 0.10969 0.11808 Eigenvalues --- 0.11867 0.12638 0.14562 0.18578 0.18974 Eigenvalues --- 0.23105 0.25496 0.25780 0.25872 0.28651 Eigenvalues --- 0.29198 0.29884 0.30414 0.31509 0.31908 Eigenvalues --- 0.31982 0.32781 0.34005 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38057 0.38792 0.39366 Eigenvalues --- 0.41537 0.41567 0.43839 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.57265 -0.56012 -0.17022 0.16732 0.15687 D81 R17 D5 D11 D57 1 -0.15304 0.12097 0.11735 -0.11565 -0.11507 RFO step: Lambda0=8.898297777D-07 Lambda=-2.63339940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05848775 RMS(Int)= 0.00216313 Iteration 2 RMS(Cart)= 0.00267823 RMS(Int)= 0.00056805 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00056805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00013 0.00000 0.00062 0.00066 2.66762 R2 2.05436 -0.00002 0.00000 -0.00023 -0.00023 2.05413 R3 2.61243 0.00014 0.00000 0.00218 0.00222 2.61465 R4 2.05416 0.00003 0.00000 0.00035 0.00035 2.05451 R5 2.61424 -0.00047 0.00000 -0.00314 -0.00313 2.61111 R6 2.07465 0.00000 0.00000 0.00149 0.00149 2.07614 R7 2.07673 -0.00004 0.00000 -0.00099 -0.00099 2.07574 R8 2.94234 0.00000 0.00000 0.00208 0.00219 2.94453 R9 2.86242 -0.00007 0.00000 -0.00012 -0.00004 2.86237 R10 2.07594 0.00003 0.00000 0.00078 0.00078 2.07671 R11 2.07646 -0.00003 0.00000 -0.00167 -0.00167 2.07480 R12 2.86305 -0.00013 0.00000 -0.00203 -0.00202 2.86103 R13 2.06641 0.00002 0.00000 0.00048 0.00048 2.06689 R14 2.08722 0.00002 0.00000 0.00003 0.00003 2.08725 R15 2.68247 0.00042 0.00000 0.00708 0.00732 2.68979 R16 2.68630 -0.00053 0.00000 -0.00729 -0.00703 2.67927 R17 2.61522 -0.00040 0.00000 -0.00236 -0.00282 2.61241 R18 4.34188 0.00015 0.00000 0.00501 0.00498 4.34686 R19 2.63151 0.00046 0.00000 0.00411 0.00403 2.63553 R20 2.04348 0.00000 0.00000 0.00021 0.00021 2.04369 R21 2.04358 -0.00003 0.00000 -0.00016 -0.00016 2.04342 R22 4.35618 0.00014 0.00000 -0.00899 -0.00905 4.34713 R23 2.63269 -0.00035 0.00000 -0.00401 -0.00413 2.62856 R24 2.05812 -0.00003 0.00000 -0.00071 -0.00071 2.05741 R25 2.05748 0.00000 0.00000 0.00052 0.00052 2.05799 A1 2.09014 0.00007 0.00000 0.00049 0.00084 2.09098 A2 2.06778 -0.00013 0.00000 0.00139 0.00070 2.06848 A3 2.09901 0.00006 0.00000 -0.00375 -0.00342 2.09558 A4 2.09031 -0.00003 0.00000 -0.00064 -0.00026 2.09005 A5 2.07018 0.00010 0.00000 -0.00103 -0.00176 2.06842 A6 2.09433 -0.00006 0.00000 0.00362 0.00395 2.09828 A7 1.84085 -0.00003 0.00000 -0.00404 -0.00450 1.83635 A8 1.93603 0.00003 0.00000 0.00052 0.00136 1.93740 A9 1.92805 -0.00001 0.00000 -0.01037 -0.00932 1.91872 A10 1.90390 0.00006 0.00000 0.00290 0.00392 1.90782 A11 1.87994 0.00004 0.00000 0.01032 0.01126 1.89121 A12 1.96953 -0.00009 0.00000 0.00086 -0.00238 1.96715 A13 1.90641 0.00000 0.00000 -0.00225 -0.00121 1.90520 A14 1.93726 -0.00004 0.00000 -0.00140 -0.00050 1.93676 A15 1.96727 0.00008 0.00000 0.00548 0.00214 1.96940 A16 1.83631 0.00001 0.00000 0.00339 0.00290 1.83921 A17 1.89259 -0.00005 0.00000 -0.01255 -0.01157 1.88102 A18 1.91881 -0.00001 0.00000 0.00676 0.00785 1.92666 A19 1.93058 -0.00003 0.00000 -0.00178 -0.00178 1.92880 A20 1.91336 -0.00007 0.00000 -0.00495 -0.00503 1.90834 A21 1.91071 0.00017 0.00000 0.00616 0.00608 1.91679 A22 1.91742 0.00015 0.00000 0.00171 0.00177 1.91919 A23 1.91829 -0.00011 0.00000 -0.00146 -0.00139 1.91691 A24 1.87257 -0.00011 0.00000 0.00038 0.00042 1.87299 A25 1.86860 0.00009 0.00000 0.00331 0.00229 1.87089 A26 1.90395 -0.00012 0.00000 -0.00583 -0.00569 1.89826 A27 2.22130 -0.00002 0.00000 -0.00229 -0.00262 2.21868 A28 1.76970 0.00013 0.00000 0.02892 0.02947 1.79917 A29 1.55347 -0.00001 0.00000 -0.00935 -0.00891 1.54455 A30 2.03273 0.00004 0.00000 -0.00215 -0.00214 2.03060 A31 2.22188 -0.00001 0.00000 -0.00140 -0.00172 2.22016 A32 1.86733 -0.00004 0.00000 -0.00049 -0.00146 1.86587 A33 1.89872 0.00016 0.00000 0.00697 0.00723 1.90595 A34 1.53881 -0.00003 0.00000 0.00901 0.00944 1.54826 A35 2.03332 -0.00007 0.00000 -0.00077 -0.00071 2.03261 A36 1.79717 -0.00009 0.00000 -0.02048 -0.01994 1.77722 A37 2.11504 0.00001 0.00000 -0.01475 -0.01586 2.09918 A38 1.69190 0.00004 0.00000 0.01058 0.01110 1.70300 A39 2.07544 0.00000 0.00000 0.00274 0.00279 2.07823 A40 1.62968 0.00002 0.00000 0.02496 0.02438 1.65407 A41 2.02097 0.00000 0.00000 0.00445 0.00535 2.02631 A42 1.74594 -0.00007 0.00000 -0.01761 -0.01744 1.72849 A43 2.09652 0.00000 0.00000 0.01571 0.01473 2.11125 A44 1.70217 -0.00004 0.00000 -0.00422 -0.00371 1.69846 A45 2.07821 0.00002 0.00000 -0.00196 -0.00193 2.07629 A46 1.65820 0.00001 0.00000 -0.02352 -0.02413 1.63407 A47 2.02761 -0.00004 0.00000 -0.00745 -0.00660 2.02101 A48 1.72849 0.00006 0.00000 0.01316 0.01330 1.74180 A49 1.84797 0.00000 0.00000 -0.00150 -0.00188 1.84609 A50 1.84549 0.00008 0.00000 0.00546 0.00519 1.85068 D1 0.01124 0.00002 0.00000 -0.01798 -0.01797 -0.00673 D2 -2.87680 0.00001 0.00000 -0.02707 -0.02714 -2.90394 D3 2.90937 -0.00002 0.00000 -0.02701 -0.02690 2.88247 D4 0.02134 -0.00002 0.00000 -0.03610 -0.03607 -0.01473 D5 0.58644 0.00006 0.00000 -0.00631 -0.00690 0.57954 D6 -1.16379 0.00007 0.00000 0.02029 0.02057 -1.14322 D7 -2.99213 0.00001 0.00000 0.00791 0.00771 -2.98442 D8 -2.79989 0.00003 0.00000 -0.01477 -0.01524 -2.81513 D9 1.73307 0.00003 0.00000 0.01182 0.01223 1.74530 D10 -0.09527 -0.00002 0.00000 -0.00056 -0.00063 -0.09590 D11 -0.57165 -0.00003 0.00000 -0.01689 -0.01626 -0.58791 D12 1.14259 0.00002 0.00000 0.01630 0.01598 1.15857 D13 2.98445 -0.00004 0.00000 0.00278 0.00298 2.98743 D14 2.82410 -0.00003 0.00000 -0.02537 -0.02484 2.79926 D15 -1.74484 0.00001 0.00000 0.00783 0.00740 -1.73745 D16 0.09701 -0.00005 0.00000 -0.00569 -0.00560 0.09141 D17 -1.91481 -0.00011 0.00000 -0.17412 -0.17466 -2.08948 D18 0.10219 -0.00012 0.00000 -0.17214 -0.17215 -0.06995 D19 2.26338 -0.00010 0.00000 -0.16025 -0.16059 2.10279 D20 0.10551 -0.00009 0.00000 -0.17700 -0.17702 -0.07152 D21 2.12252 -0.00010 0.00000 -0.17502 -0.17451 1.94801 D22 -1.99949 -0.00007 0.00000 -0.16313 -0.16295 -2.16244 D23 2.19427 -0.00005 0.00000 -0.16148 -0.16165 2.03262 D24 -2.07191 -0.00006 0.00000 -0.15950 -0.15913 -2.23104 D25 0.08927 -0.00003 0.00000 -0.14761 -0.14757 -0.05830 D26 -2.79428 0.00004 0.00000 0.11289 0.11324 -2.68105 D27 -1.01920 0.00000 0.00000 0.09686 0.09685 -0.92235 D28 0.77211 0.00007 0.00000 0.09796 0.09815 0.87026 D29 1.48670 0.00005 0.00000 0.11736 0.11726 1.60396 D30 -3.02140 0.00001 0.00000 0.10133 0.10087 -2.92053 D31 -1.23009 0.00008 0.00000 0.10243 0.10218 -1.12792 D32 -0.61582 0.00000 0.00000 0.10622 0.10615 -0.50967 D33 1.15926 -0.00004 0.00000 0.09019 0.08976 1.24902 D34 2.95057 0.00003 0.00000 0.09129 0.09106 3.04163 D35 0.48196 0.00008 0.00000 0.11478 0.11474 0.59670 D36 -1.26692 0.00002 0.00000 0.08916 0.08953 -1.17738 D37 -3.06194 0.00009 0.00000 0.09548 0.09566 -2.96628 D38 -1.63093 0.00006 0.00000 0.12276 0.12283 -1.50810 D39 2.90338 0.00001 0.00000 0.09714 0.09763 3.00100 D40 1.10835 0.00008 0.00000 0.10346 0.10376 1.21211 D41 2.65330 0.00008 0.00000 0.12205 0.12165 2.77495 D42 0.90443 0.00003 0.00000 0.09643 0.09644 1.00087 D43 -0.89060 0.00010 0.00000 0.10275 0.10257 -0.78802 D44 2.38199 0.00013 0.00000 -0.01268 -0.01263 2.36935 D45 -1.77623 0.00013 0.00000 -0.01698 -0.01694 -1.79317 D46 0.30855 0.00002 0.00000 -0.01755 -0.01737 0.29118 D47 -2.37704 0.00014 0.00000 0.01407 0.01403 -2.36301 D48 1.78232 0.00014 0.00000 0.01324 0.01321 1.79553 D49 -0.30190 0.00009 0.00000 0.01178 0.01161 -0.29028 D50 1.80168 -0.00010 0.00000 -0.04964 -0.05004 1.75164 D51 0.03895 -0.00003 0.00000 -0.06065 -0.06067 -0.02172 D52 -1.89138 0.00002 0.00000 -0.04003 -0.04030 -1.93168 D53 -2.57976 0.00004 0.00000 -0.01748 -0.01764 -2.59741 D54 1.94069 0.00012 0.00000 -0.02849 -0.02827 1.91242 D55 0.01035 0.00016 0.00000 -0.00787 -0.00790 0.00245 D56 0.01850 -0.00015 0.00000 -0.03876 -0.03876 -0.02026 D57 -1.74424 -0.00007 0.00000 -0.04977 -0.04938 -1.79362 D58 2.60862 -0.00003 0.00000 -0.02915 -0.02902 2.57960 D59 0.96372 -0.00002 0.00000 0.05019 0.05045 1.01417 D60 -1.15360 -0.00001 0.00000 0.03975 0.04082 -1.11278 D61 3.07823 0.00001 0.00000 0.05032 0.05078 3.12900 D62 -1.03044 0.00002 0.00000 0.04308 0.04303 -0.98742 D63 3.13543 0.00003 0.00000 0.03264 0.03339 -3.11436 D64 1.08407 0.00005 0.00000 0.04321 0.04336 1.12742 D65 -3.06937 -0.00002 0.00000 0.04493 0.04478 -3.02459 D66 1.09650 -0.00002 0.00000 0.03449 0.03515 1.13165 D67 -0.95486 0.00001 0.00000 0.04505 0.04511 -0.90975 D68 0.18108 -0.00010 0.00000 -0.00199 -0.00191 0.17917 D69 2.14869 0.00002 0.00000 0.01289 0.01221 2.16091 D70 -2.48300 0.00008 0.00000 0.01659 0.01666 -2.46634 D71 -1.03024 -0.00003 0.00000 0.05276 0.05246 -0.97778 D72 1.09877 -0.00002 0.00000 0.04379 0.04279 1.14156 D73 3.13978 -0.00002 0.00000 0.05132 0.05088 -3.09252 D74 3.00797 0.00000 0.00000 0.05106 0.05113 3.05909 D75 -1.14621 0.00001 0.00000 0.04209 0.04146 -1.10475 D76 0.89480 0.00001 0.00000 0.04961 0.04955 0.94435 D77 0.96956 0.00009 0.00000 0.05132 0.05127 1.02082 D78 3.09857 0.00010 0.00000 0.04235 0.04160 3.14016 D79 -1.14361 0.00010 0.00000 0.04987 0.04969 -1.09392 D80 -0.19783 -0.00009 0.00000 0.01583 0.01574 -0.18209 D81 2.45935 0.00003 0.00000 0.02369 0.02359 2.48294 D82 -2.17479 -0.00007 0.00000 0.02323 0.02392 -2.15087 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.283927 0.001800 NO RMS Displacement 0.058466 0.001200 NO Predicted change in Energy=-1.975440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675930 0.431990 0.079959 2 6 0 0.655916 1.843485 0.075032 3 1 0 0.221694 -0.111908 0.904223 4 1 0 0.180510 2.379157 0.892986 5 6 0 1.984990 0.365339 -2.075796 6 1 0 1.774163 -0.004934 -3.088451 7 1 0 2.986255 -0.015151 -1.832376 8 6 0 2.003795 1.923064 -2.043344 9 1 0 2.994635 2.265006 -1.713190 10 1 0 1.873240 2.338647 -3.051168 11 6 0 -2.700503 1.146532 -1.279872 12 6 0 -0.837299 0.433161 -2.312973 13 6 0 -0.836338 1.815401 -2.335661 14 1 0 -2.993175 1.170188 -0.226271 15 1 0 -0.499068 2.455928 -3.138935 16 1 0 -3.593701 1.136635 -1.929543 17 6 0 0.975236 2.503550 -1.096099 18 1 0 0.823645 3.580075 -1.154884 19 6 0 0.997127 -0.228150 -1.092830 20 1 0 0.871900 -1.308899 -1.140946 21 8 0 -1.899545 2.286244 -1.572306 22 8 0 -1.908682 -0.001936 -1.533281 23 1 0 -0.516664 -0.232782 -3.102466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411646 0.000000 3 H 1.086999 2.167873 0.000000 4 H 2.167467 1.087200 2.491431 0.000000 5 C 2.522967 2.928722 3.495353 4.015629 0.000000 6 H 3.381693 3.830764 4.285213 4.906675 1.098645 7 H 3.032254 3.538815 3.891161 4.586121 1.098434 8 C 2.914609 2.512096 4.000644 3.486319 1.558177 9 H 3.457127 2.974058 4.493303 3.837249 2.181650 10 H 3.856533 3.391192 4.937402 4.292240 2.204038 11 C 3.709449 3.686062 3.859169 3.813254 4.816389 12 C 2.831252 3.149805 3.430586 3.886001 2.833050 13 C 3.167965 2.835321 3.915457 3.431612 3.182782 14 H 3.755135 3.722898 3.641039 3.575838 5.371280 15 H 3.979727 3.469677 4.843595 4.089512 3.416339 16 H 4.771202 4.751547 4.913892 4.873931 5.633657 17 C 2.400845 1.381737 3.377830 2.145582 2.559561 18 H 3.384833 2.134612 4.270013 2.459592 3.539961 19 C 1.383614 2.402499 2.145468 3.377629 1.514703 20 H 2.135347 3.385672 2.457290 4.268097 2.217202 21 O 3.577892 3.072481 4.047714 3.226906 4.362682 22 O 3.077507 3.545336 3.239139 3.990125 3.948404 23 H 3.462952 3.972697 4.075947 4.824097 2.769490 6 7 8 9 10 6 H 0.000000 7 H 1.745565 0.000000 8 C 2.205031 2.183212 0.000000 9 H 2.921220 2.283285 1.098949 0.000000 10 H 2.345971 2.874825 1.097936 1.747322 0.000000 11 C 4.961801 5.830436 4.828697 5.820081 5.047549 12 C 2.759172 3.879629 3.219368 4.289419 3.394529 13 C 3.270325 4.268071 2.857166 3.907168 2.850885 14 H 5.683352 6.303822 5.370129 6.266053 5.746941 15 H 3.350518 4.467752 2.783629 3.778248 2.376826 16 H 5.608941 6.680709 5.653617 6.687765 5.708793 17 C 3.301552 3.306078 1.513991 2.125012 2.157753 18 H 4.182638 4.249885 2.219864 2.598905 2.497736 19 C 2.153164 2.132821 2.558237 3.254337 3.345311 20 H 2.511409 2.573393 3.541340 4.195981 4.237477 21 O 4.587410 5.406949 3.948398 4.896253 4.052615 22 O 3.997738 4.904084 4.390133 5.404989 4.699494 23 H 2.302172 3.732416 3.481684 4.527499 3.510914 11 12 13 14 15 11 C 0.000000 12 C 2.246714 0.000000 13 C 2.244368 1.382426 0.000000 14 H 1.093751 3.089552 3.085089 0.000000 15 H 3.164957 2.210927 1.081330 4.044417 0.000000 16 H 1.104524 2.870478 2.868573 1.806348 3.574901 17 C 3.922541 3.008749 2.300404 4.275832 2.519726 18 H 4.284551 3.742055 2.695154 4.608470 2.636235 19 C 3.949330 2.300261 3.013689 4.316107 3.691804 20 H 4.337108 2.707357 3.755884 4.682019 4.477212 21 O 1.423374 2.260723 1.390976 2.062382 2.108188 22 O 1.417807 1.394665 2.257532 2.063559 3.256721 23 H 3.161252 1.081475 2.210257 4.046471 2.689015 16 17 18 19 20 16 H 0.000000 17 C 4.841309 0.000000 18 H 5.107196 1.088734 0.000000 19 C 4.861937 2.731789 3.812679 0.000000 20 H 5.152098 3.814112 4.889231 1.089043 0.000000 21 O 2.078313 2.922047 3.043683 3.865590 4.559828 22 O 2.071873 3.845201 4.521018 2.947693 3.097372 23 H 3.566401 3.706586 4.486355 2.515993 2.633191 21 22 23 21 O 0.000000 22 O 2.288532 0.000000 23 H 3.255648 2.110296 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 -0.829002 0.716549 1.463832 2 6 0 -0.807409 -0.694917 1.470271 3 1 0 -0.400382 1.267255 2.297243 4 1 0 -0.356337 -1.223771 2.306244 5 6 0 -2.072533 0.765201 -0.730850 6 1 0 -1.831644 1.128041 -1.739483 7 1 0 -3.081069 1.146276 -0.520630 8 6 0 -2.090719 -0.792255 -0.687104 9 1 0 -3.090714 -1.132919 -0.384371 10 1 0 -1.929410 -1.215312 -1.687337 11 6 0 2.587625 -0.004075 0.211886 12 6 0 0.755693 0.699107 -0.882319 13 6 0 0.756826 -0.683266 -0.894487 14 1 0 2.848418 -0.019367 1.273981 15 1 0 0.444584 -1.330292 -1.702656 16 1 0 3.499996 0.002008 -0.410622 17 6 0 -1.090598 -1.364249 0.295113 18 1 0 -0.936206 -2.440999 0.249134 19 6 0 -1.115364 1.367367 0.276894 20 1 0 -0.989845 2.447875 0.224337 21 8 0 1.797012 -1.146973 -0.095862 22 8 0 1.802634 1.141447 -0.074025 23 1 0 0.458329 1.358637 -1.686173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531673 0.9981328 0.9268673 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0611894667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009924 0.000784 -0.002416 Ang= 1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490526430 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 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 0.000077389 0.000139228 -0.000561998 2 6 -0.000374468 -0.000569327 0.000982529 3 1 -0.000036662 0.000000103 0.000034463 4 1 -0.000044813 -0.000055026 -0.000053461 5 6 -0.000387091 0.000330049 -0.000239634 6 1 0.000186121 0.000076581 -0.000074111 7 1 0.000084953 0.000139102 0.000265377 8 6 0.000449481 -0.000336611 -0.000132389 9 1 0.000024605 -0.000096079 -0.000152824 10 1 -0.000195873 -0.000080591 -0.000078199 11 6 -0.000130987 0.001768731 -0.000033450 12 6 -0.001713797 -0.000977256 -0.000046713 13 6 0.001625001 0.000980493 -0.000053660 14 1 0.000076024 -0.000353614 -0.000007137 15 1 -0.000029670 0.000025321 -0.000060742 16 1 0.000054379 0.000389893 -0.000035625 17 6 -0.000019638 0.000506166 -0.000614669 18 1 0.000189748 0.000094081 0.000100634 19 6 -0.000081506 -0.000009699 0.000363894 20 1 -0.000141035 0.000022144 0.000011955 21 8 -0.001577159 -0.000902509 0.000194236 22 8 0.001868935 -0.000999509 0.000069298 23 1 0.000096064 -0.000091670 0.000122225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868935 RMS 0.000568673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265132 RMS 0.000224520 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 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03907 0.00044 0.00085 0.00321 0.00509 Eigenvalues --- 0.01345 0.01458 0.01499 0.01621 0.02276 Eigenvalues --- 0.02390 0.02529 0.02892 0.03182 0.03535 Eigenvalues --- 0.03625 0.04080 0.04362 0.04644 0.05171 Eigenvalues --- 0.05189 0.05482 0.06941 0.07200 0.07480 Eigenvalues --- 0.07505 0.07955 0.08525 0.09080 0.09505 Eigenvalues --- 0.09620 0.10309 0.10657 0.10972 0.11809 Eigenvalues --- 0.11867 0.12644 0.14567 0.18593 0.18977 Eigenvalues --- 0.23132 0.25499 0.25787 0.25884 0.28656 Eigenvalues --- 0.29247 0.29885 0.30415 0.31510 0.31904 Eigenvalues --- 0.31982 0.32776 0.34002 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38070 0.38793 0.39374 Eigenvalues --- 0.41531 0.41579 0.43840 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.57189 -0.56015 -0.17129 0.16782 0.15267 D81 R17 D5 D57 D11 1 -0.14901 0.12127 0.11861 -0.11685 -0.11494 RFO step: Lambda0=1.321075465D-06 Lambda=-1.23298542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01831895 RMS(Int)= 0.00022424 Iteration 2 RMS(Cart)= 0.00028134 RMS(Int)= 0.00005928 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66762 -0.00022 0.00000 -0.00045 -0.00047 2.66716 R2 2.05413 0.00004 0.00000 0.00011 0.00011 2.05424 R3 2.61465 -0.00029 0.00000 -0.00169 -0.00169 2.61296 R4 2.05451 -0.00005 0.00000 -0.00028 -0.00028 2.05423 R5 2.61111 0.00088 0.00000 0.00225 0.00224 2.61335 R6 2.07614 0.00001 0.00000 -0.00048 -0.00048 2.07565 R7 2.07574 0.00009 0.00000 0.00058 0.00058 2.07632 R8 2.94453 -0.00029 0.00000 -0.00162 -0.00159 2.94294 R9 2.86237 0.00022 0.00000 -0.00021 -0.00020 2.86218 R10 2.07671 -0.00005 0.00000 -0.00042 -0.00042 2.07630 R11 2.07480 0.00006 0.00000 0.00060 0.00060 2.07540 R12 2.86103 0.00033 0.00000 0.00147 0.00148 2.86251 R13 2.06689 -0.00004 0.00000 -0.00074 -0.00074 2.06615 R14 2.08725 -0.00003 0.00000 0.00039 0.00039 2.08764 R15 2.68979 -0.00098 0.00000 -0.00767 -0.00765 2.68214 R16 2.67927 0.00127 0.00000 0.00653 0.00652 2.68579 R17 2.61241 0.00079 0.00000 0.00237 0.00235 2.61475 R18 4.34686 -0.00022 0.00000 0.00483 0.00482 4.35168 R19 2.63553 -0.00092 0.00000 -0.00399 -0.00400 2.63154 R20 2.04369 0.00000 0.00000 -0.00008 -0.00008 2.04361 R21 2.04342 0.00005 0.00000 0.00021 0.00021 2.04363 R22 4.34713 -0.00013 0.00000 -0.00480 -0.00480 4.34233 R23 2.62856 0.00070 0.00000 0.00517 0.00518 2.63374 R24 2.05741 0.00006 0.00000 0.00031 0.00031 2.05772 R25 2.05799 -0.00001 0.00000 -0.00021 -0.00021 2.05778 A1 2.09098 -0.00012 0.00000 -0.00098 -0.00095 2.09002 A2 2.06848 0.00024 0.00000 0.00103 0.00097 2.06946 A3 2.09558 -0.00011 0.00000 0.00062 0.00064 2.09622 A4 2.09005 0.00007 0.00000 0.00029 0.00033 2.09037 A5 2.06842 -0.00018 0.00000 0.00013 0.00006 2.06848 A6 2.09828 0.00011 0.00000 -0.00112 -0.00110 2.09718 A7 1.83635 0.00008 0.00000 0.00185 0.00181 1.83815 A8 1.93740 -0.00010 0.00000 -0.00077 -0.00070 1.93670 A9 1.91872 0.00004 0.00000 0.00364 0.00372 1.92245 A10 1.90782 -0.00018 0.00000 -0.00266 -0.00257 1.90525 A11 1.89121 -0.00006 0.00000 -0.00453 -0.00444 1.88676 A12 1.96715 0.00021 0.00000 0.00226 0.00197 1.96912 A13 1.90520 -0.00008 0.00000 -0.00025 -0.00016 1.90504 A14 1.93676 0.00003 0.00000 -0.00042 -0.00034 1.93642 A15 1.96940 -0.00011 0.00000 0.00033 0.00003 1.96944 A16 1.83921 0.00002 0.00000 -0.00020 -0.00024 1.83898 A17 1.88102 0.00011 0.00000 0.00395 0.00404 1.88505 A18 1.92666 0.00004 0.00000 -0.00327 -0.00318 1.92348 A19 1.92880 0.00006 0.00000 0.00190 0.00190 1.93070 A20 1.90834 0.00017 0.00000 0.00517 0.00520 1.91354 A21 1.91679 -0.00035 0.00000 -0.00599 -0.00596 1.91083 A22 1.91919 -0.00032 0.00000 -0.00120 -0.00116 1.91802 A23 1.91691 0.00026 0.00000 0.00171 0.00175 1.91866 A24 1.87299 0.00017 0.00000 -0.00169 -0.00185 1.87114 A25 1.87089 -0.00017 0.00000 -0.00360 -0.00365 1.86724 A26 1.89826 0.00025 0.00000 0.00305 0.00296 1.90122 A27 2.21868 0.00000 0.00000 0.00268 0.00261 2.22129 A28 1.79917 -0.00024 0.00000 -0.01415 -0.01411 1.78506 A29 1.54455 0.00005 0.00000 -0.00069 -0.00065 1.54391 A30 2.03060 -0.00007 0.00000 0.00380 0.00378 2.03438 A31 2.22016 0.00007 0.00000 0.00108 0.00105 2.22121 A32 1.86587 0.00006 0.00000 0.00380 0.00374 1.86960 A33 1.90595 -0.00034 0.00000 -0.00561 -0.00563 1.90032 A34 1.54826 0.00001 0.00000 -0.00056 -0.00054 1.54772 A35 2.03261 0.00017 0.00000 0.00058 0.00058 2.03319 A36 1.77722 0.00018 0.00000 0.00506 0.00516 1.78238 A37 2.09918 -0.00005 0.00000 0.00507 0.00496 2.10414 A38 1.70300 -0.00011 0.00000 -0.00344 -0.00337 1.69963 A39 2.07823 0.00001 0.00000 -0.00096 -0.00096 2.07727 A40 1.65407 0.00000 0.00000 -0.00705 -0.00710 1.64697 A41 2.02631 0.00005 0.00000 -0.00203 -0.00193 2.02438 A42 1.72849 0.00010 0.00000 0.00572 0.00573 1.73422 A43 2.11125 -0.00003 0.00000 -0.00374 -0.00381 2.10744 A44 1.69846 0.00004 0.00000 -0.00243 -0.00237 1.69609 A45 2.07629 -0.00005 0.00000 0.00048 0.00046 2.07674 A46 1.63407 0.00002 0.00000 0.00841 0.00833 1.64241 A47 2.02101 0.00010 0.00000 0.00249 0.00258 2.02358 A48 1.74180 -0.00010 0.00000 -0.00408 -0.00408 1.73772 A49 1.84609 0.00009 0.00000 -0.00055 -0.00075 1.84534 A50 1.85068 -0.00019 0.00000 -0.00637 -0.00658 1.84410 D1 -0.00673 -0.00004 0.00000 0.00515 0.00516 -0.00158 D2 -2.90394 -0.00006 0.00000 0.00851 0.00850 -2.89544 D3 2.88247 0.00001 0.00000 0.00817 0.00818 2.89066 D4 -0.01473 -0.00001 0.00000 0.01153 0.01153 -0.00320 D5 0.57954 -0.00010 0.00000 0.00006 0.00000 0.57954 D6 -1.14322 -0.00014 0.00000 -0.00757 -0.00755 -1.15077 D7 -2.98442 -0.00003 0.00000 -0.00142 -0.00144 -2.98586 D8 -2.81513 -0.00005 0.00000 0.00285 0.00280 -2.81233 D9 1.74530 -0.00009 0.00000 -0.00479 -0.00475 1.74055 D10 -0.09590 0.00002 0.00000 0.00137 0.00136 -0.09454 D11 -0.58791 0.00009 0.00000 0.00526 0.00532 -0.58259 D12 1.15857 0.00001 0.00000 -0.00399 -0.00400 1.15457 D13 2.98743 0.00006 0.00000 0.00039 0.00041 2.98784 D14 2.79926 0.00008 0.00000 0.00843 0.00847 2.80773 D15 -1.73745 -0.00001 0.00000 -0.00082 -0.00085 -1.73830 D16 0.09141 0.00004 0.00000 0.00356 0.00357 0.09498 D17 -2.08948 0.00015 0.00000 0.05407 0.05402 -2.03545 D18 -0.06995 0.00014 0.00000 0.05345 0.05345 -0.01650 D19 2.10279 0.00014 0.00000 0.04905 0.04902 2.15180 D20 -0.07152 0.00008 0.00000 0.05429 0.05429 -0.01722 D21 1.94801 0.00007 0.00000 0.05367 0.05372 2.00173 D22 -2.16244 0.00007 0.00000 0.04927 0.04929 -2.11315 D23 2.03262 0.00001 0.00000 0.04820 0.04819 2.08081 D24 -2.23104 0.00000 0.00000 0.04758 0.04761 -2.18343 D25 -0.05830 0.00000 0.00000 0.04318 0.04318 -0.01512 D26 -2.68105 0.00000 0.00000 -0.03289 -0.03286 -2.71391 D27 -0.92235 0.00006 0.00000 -0.03118 -0.03117 -0.95353 D28 0.87026 -0.00004 0.00000 -0.03105 -0.03103 0.83923 D29 1.60396 -0.00008 0.00000 -0.03452 -0.03453 1.56943 D30 -2.92053 -0.00002 0.00000 -0.03281 -0.03284 -2.95337 D31 -1.12792 -0.00012 0.00000 -0.03268 -0.03270 -1.16062 D32 -0.50967 0.00006 0.00000 -0.02950 -0.02950 -0.53918 D33 1.24902 0.00011 0.00000 -0.02779 -0.02782 1.22120 D34 3.04163 0.00002 0.00000 -0.02766 -0.02768 3.01396 D35 0.59670 -0.00013 0.00000 -0.03468 -0.03468 0.56202 D36 -1.17738 0.00001 0.00000 -0.02735 -0.02733 -1.20471 D37 -2.96628 -0.00011 0.00000 -0.02976 -0.02975 -2.99602 D38 -1.50810 -0.00004 0.00000 -0.03726 -0.03724 -1.54534 D39 3.00100 0.00010 0.00000 -0.02993 -0.02990 2.97110 D40 1.21211 -0.00002 0.00000 -0.03234 -0.03232 1.17980 D41 2.77495 -0.00014 0.00000 -0.03751 -0.03753 2.73742 D42 1.00087 0.00000 0.00000 -0.03018 -0.03019 0.97068 D43 -0.78802 -0.00012 0.00000 -0.03259 -0.03260 -0.82063 D44 2.36935 -0.00026 0.00000 0.02430 0.02428 2.39363 D45 -1.79317 -0.00027 0.00000 0.02920 0.02924 -1.76393 D46 0.29118 -0.00004 0.00000 0.02958 0.02960 0.32078 D47 -2.36301 -0.00027 0.00000 -0.03601 -0.03598 -2.39899 D48 1.79553 -0.00030 0.00000 -0.03560 -0.03562 1.75991 D49 -0.29028 -0.00016 0.00000 -0.03412 -0.03411 -0.32439 D50 1.75164 0.00009 0.00000 0.01609 0.01606 1.76770 D51 -0.02172 0.00000 0.00000 0.01315 0.01315 -0.00857 D52 -1.93168 -0.00008 0.00000 0.00802 0.00797 -1.92371 D53 -2.59741 -0.00015 0.00000 -0.00054 -0.00057 -2.59797 D54 1.91242 -0.00023 0.00000 -0.00348 -0.00348 1.90894 D55 0.00245 -0.00031 0.00000 -0.00860 -0.00866 -0.00620 D56 -0.02026 0.00017 0.00000 0.01876 0.01875 -0.00151 D57 -1.79362 0.00008 0.00000 0.01582 0.01584 -1.77777 D58 2.57960 0.00000 0.00000 0.01069 0.01067 2.59027 D59 1.01417 0.00008 0.00000 -0.01008 -0.01004 1.00413 D60 -1.11278 0.00011 0.00000 -0.00749 -0.00737 -1.12015 D61 3.12900 0.00002 0.00000 -0.01130 -0.01124 3.11777 D62 -0.98742 -0.00002 0.00000 -0.00573 -0.00571 -0.99313 D63 -3.11436 0.00000 0.00000 -0.00314 -0.00305 -3.11741 D64 1.12742 -0.00009 0.00000 -0.00695 -0.00691 1.12051 D65 -3.02459 0.00006 0.00000 -0.00824 -0.00827 -3.03286 D66 1.13165 0.00008 0.00000 -0.00565 -0.00560 1.12605 D67 -0.90975 0.00000 0.00000 -0.00946 -0.00946 -0.91922 D68 0.17917 0.00018 0.00000 0.02576 0.02572 0.20489 D69 2.16091 -0.00002 0.00000 0.01625 0.01617 2.17707 D70 -2.46634 -0.00011 0.00000 0.00919 0.00913 -2.45721 D71 -0.97778 0.00009 0.00000 -0.01151 -0.01155 -0.98932 D72 1.14156 0.00001 0.00000 -0.00839 -0.00850 1.13307 D73 -3.09252 0.00008 0.00000 -0.01103 -0.01107 -3.10360 D74 3.05909 0.00000 0.00000 -0.01328 -0.01327 3.04582 D75 -1.10475 -0.00008 0.00000 -0.01016 -0.01022 -1.11498 D76 0.94435 0.00000 0.00000 -0.01280 -0.01280 0.93154 D77 1.02082 -0.00019 0.00000 -0.01416 -0.01417 1.00665 D78 3.14016 -0.00026 0.00000 -0.01103 -0.01112 3.12904 D79 -1.09392 -0.00019 0.00000 -0.01368 -0.01370 -1.10762 D80 -0.18209 0.00015 0.00000 -0.01334 -0.01336 -0.19545 D81 2.48294 -0.00001 0.00000 -0.01998 -0.02003 2.46291 D82 -2.15087 0.00013 0.00000 -0.01787 -0.01783 -2.16870 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.092076 0.001800 NO RMS Displacement 0.018323 0.001200 NO Predicted change in Energy=-6.432446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671340 0.430710 0.077449 2 6 0 0.664790 1.842093 0.077066 3 1 0 0.209249 -0.110625 0.899109 4 1 0 0.196491 2.379883 0.897531 5 6 0 1.992950 0.361158 -2.066344 6 1 0 1.811150 -0.025999 -3.078034 7 1 0 2.992403 -0.003149 -1.791387 8 6 0 1.996312 1.918468 -2.057958 9 1 0 2.992468 2.275167 -1.761915 10 1 0 1.832898 2.316933 -3.068248 11 6 0 -2.703099 1.143073 -1.282545 12 6 0 -0.840325 0.442364 -2.315333 13 6 0 -0.836768 1.826012 -2.321734 14 1 0 -3.018912 1.149068 -0.235808 15 1 0 -0.508589 2.476309 -3.121063 16 1 0 -3.580599 1.138959 -1.953669 17 6 0 0.984134 2.503461 -1.094722 18 1 0 0.842489 3.581789 -1.148101 19 6 0 0.992848 -0.229408 -1.094213 20 1 0 0.858818 -1.308835 -1.145640 21 8 0 -1.899718 2.283344 -1.544929 22 8 0 -1.899534 -0.003088 -1.528666 23 1 0 -0.516736 -0.217047 -3.109037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411398 0.000000 3 H 1.087059 2.167113 0.000000 4 H 2.167324 1.087053 2.490541 0.000000 5 C 2.519392 2.924275 3.492575 4.010869 0.000000 6 H 3.385974 3.841688 4.288463 4.919402 1.098389 7 H 3.011330 3.509105 3.872501 4.552608 1.098739 8 C 2.920434 2.517362 4.006876 3.491013 1.557336 9 H 3.488971 2.997915 4.529830 3.860195 2.180629 10 H 3.847397 3.388651 4.926378 4.290594 2.203289 11 C 3.707275 3.698628 3.848785 3.832761 4.824791 12 C 2.830313 3.154075 3.426374 3.892488 2.845354 13 C 3.158692 2.830049 3.901095 3.426086 3.196611 14 H 3.772550 3.761361 3.646354 3.624663 5.393554 15 H 3.975826 3.465124 4.834181 4.081119 3.441510 16 H 4.765086 4.758320 4.905380 4.892406 5.628687 17 C 2.401691 1.382923 3.377758 2.145862 2.559536 18 H 3.385346 2.135218 4.269190 2.458964 3.541072 19 C 1.382720 2.402215 2.145104 3.377815 1.514599 20 H 2.134739 3.385410 2.457365 4.268473 2.218745 21 O 3.560155 3.066313 4.018974 3.220097 4.372589 22 O 3.062218 3.543843 3.217549 3.994784 3.946290 23 H 3.461908 3.973325 4.074753 4.827558 2.778499 6 7 8 9 10 6 H 0.000000 7 H 1.746809 0.000000 8 C 2.203587 2.180795 0.000000 9 H 2.902249 2.278506 1.098728 0.000000 10 H 2.343054 2.890953 1.098256 1.747242 0.000000 11 C 4.996895 5.831937 4.825657 5.826742 5.014175 12 C 2.798463 3.893945 3.208058 4.284361 3.350674 13 C 3.318645 4.276639 2.846835 3.895920 2.815209 14 H 5.726127 6.315326 5.391167 6.303475 5.738178 15 H 3.412416 4.491402 2.777752 3.761003 2.347498 16 H 5.629590 6.673462 5.632090 6.673301 5.651182 17 C 3.318984 3.286576 1.514776 2.128538 2.156386 18 H 4.204650 4.229388 2.219410 2.589679 2.503544 19 C 2.155583 2.129663 2.559124 3.273714 3.329617 20 H 2.507340 2.583407 3.541426 4.216317 4.217991 21 O 4.631848 5.405704 3.946566 4.897003 4.031631 22 O 4.021224 4.898986 4.376087 5.401531 4.656593 23 H 2.335918 3.754466 3.461301 4.510032 3.455937 11 12 13 14 15 11 C 0.000000 12 C 2.242225 0.000000 13 C 2.242657 1.383668 0.000000 14 H 1.093358 3.093557 3.093718 0.000000 15 H 3.158092 2.212732 1.081441 4.048208 0.000000 16 H 1.104731 2.850464 2.852389 1.807385 3.548036 17 C 3.934669 3.011090 2.297864 4.312365 2.516946 18 H 4.305416 3.748371 2.698160 4.654119 2.634402 19 C 3.947050 2.302810 3.013147 4.327965 3.699100 20 H 4.326414 2.705913 3.753062 4.680372 4.483237 21 O 1.419325 2.259434 1.393715 2.062274 2.111084 22 O 1.421259 1.392550 2.259211 2.062026 3.258507 23 H 3.156926 1.081433 2.212771 4.047542 2.693395 16 17 18 19 20 16 H 0.000000 17 C 4.841119 0.000000 18 H 5.116645 1.088900 0.000000 19 C 4.850516 2.732883 3.814542 0.000000 20 H 5.133521 3.814695 4.890652 1.088931 0.000000 21 O 2.074137 2.927070 3.059923 3.857979 4.546724 22 O 2.076265 3.845339 4.529333 2.933572 3.075743 23 H 3.544133 3.702869 4.485968 2.517640 2.634214 21 22 23 21 O 0.000000 22 O 2.286489 0.000000 23 H 3.257456 2.110801 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 -0.819561 0.715260 1.461828 2 6 0 -0.810942 -0.696086 1.470390 3 1 0 -0.380949 1.262404 2.292460 4 1 0 -0.364516 -1.228042 2.306698 5 6 0 -2.082032 0.769435 -0.717752 6 1 0 -1.873145 1.150641 -1.726467 7 1 0 -3.089175 1.133801 -0.472541 8 6 0 -2.083349 -0.787797 -0.699790 9 1 0 -3.086722 -1.144286 -0.428935 10 1 0 -1.891732 -1.192219 -1.702731 11 6 0 2.591913 0.000022 0.199226 12 6 0 0.757117 0.691313 -0.888530 13 6 0 0.755757 -0.692353 -0.886434 14 1 0 2.878935 0.000997 1.254237 15 1 0 0.450553 -1.348101 -1.690399 16 1 0 3.487466 0.001427 -0.447623 17 6 0 -1.097092 -1.365188 0.294424 18 1 0 -0.952463 -2.443592 0.251641 19 6 0 -1.109807 1.367614 0.277723 20 1 0 -0.975994 2.446921 0.223285 21 8 0 1.797689 -1.143152 -0.077980 22 8 0 1.793721 1.143332 -0.075926 23 1 0 0.454436 1.345287 -1.694879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553592 0.9988366 0.9270182 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1873754589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 -0.000497 -0.000044 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578783 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 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 -0.000012859 0.000028781 0.000063145 2 6 0.000059221 0.000006219 -0.000026461 3 1 -0.000006407 0.000000251 -0.000003151 4 1 -0.000015420 -0.000009464 -0.000008968 5 6 -0.000004972 -0.000119560 0.000004422 6 1 0.000009150 -0.000041695 0.000015520 7 1 -0.000033499 -0.000040839 -0.000016132 8 6 -0.000019238 0.000146438 0.000037938 9 1 -0.000018466 0.000072742 -0.000043591 10 1 -0.000021476 0.000016220 0.000019012 11 6 0.000112655 -0.000588523 0.000153750 12 6 0.000404715 0.000019788 -0.000089953 13 6 -0.000105795 -0.000072046 0.000134346 14 1 0.000032237 0.000077366 0.000033544 15 1 -0.000080090 -0.000032654 -0.000058995 16 1 0.000059417 -0.000108776 0.000004700 17 6 -0.000080480 -0.000101829 -0.000018481 18 1 0.000056305 0.000006202 0.000027409 19 6 -0.000024339 0.000037903 -0.000010852 20 1 0.000005678 -0.000003854 -0.000014877 21 8 0.000240718 0.000438459 -0.000082937 22 8 -0.000606733 0.000283621 -0.000132668 23 1 0.000049681 -0.000014747 0.000013279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606733 RMS 0.000144190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405301 RMS 0.000059297 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 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03902 0.00050 0.00238 0.00327 0.00516 Eigenvalues --- 0.01345 0.01459 0.01498 0.01621 0.02278 Eigenvalues --- 0.02398 0.02529 0.02891 0.03182 0.03537 Eigenvalues --- 0.03627 0.04080 0.04362 0.04644 0.05171 Eigenvalues --- 0.05189 0.05482 0.06930 0.07202 0.07479 Eigenvalues --- 0.07505 0.07957 0.08525 0.09083 0.09507 Eigenvalues --- 0.09622 0.10340 0.10659 0.10974 0.11810 Eigenvalues --- 0.11868 0.12636 0.14568 0.18594 0.18978 Eigenvalues --- 0.23067 0.25506 0.25745 0.25892 0.28658 Eigenvalues --- 0.29143 0.29884 0.30415 0.31510 0.31907 Eigenvalues --- 0.31982 0.32785 0.34007 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38060 0.38792 0.39369 Eigenvalues --- 0.41532 0.41576 0.43841 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.57211 -0.56010 -0.17093 0.16793 0.15443 D81 R17 D5 D57 D11 1 -0.15105 0.12106 0.11823 -0.11656 -0.11511 RFO step: Lambda0=7.962702720D-08 Lambda=-1.50822093D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00835766 RMS(Int)= 0.00004339 Iteration 2 RMS(Cart)= 0.00006030 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 0.00000 0.00000 0.00000 0.00000 2.66716 R2 2.05424 0.00000 0.00000 0.00003 0.00003 2.05428 R3 2.61296 0.00005 0.00000 0.00002 0.00002 2.61299 R4 2.05423 0.00000 0.00000 0.00001 0.00001 2.05424 R5 2.61335 -0.00002 0.00000 -0.00027 -0.00027 2.61308 R6 2.07565 0.00000 0.00000 -0.00014 -0.00014 2.07551 R7 2.07632 -0.00002 0.00000 -0.00003 -0.00003 2.07629 R8 2.94294 0.00017 0.00000 0.00057 0.00057 2.94351 R9 2.86218 -0.00004 0.00000 0.00013 0.00013 2.86231 R10 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R11 2.07540 -0.00001 0.00000 0.00014 0.00014 2.07554 R12 2.86251 -0.00007 0.00000 -0.00027 -0.00027 2.86224 R13 2.06615 0.00002 0.00000 0.00023 0.00023 2.06638 R14 2.08764 -0.00005 0.00000 -0.00025 -0.00025 2.08739 R15 2.68214 0.00034 0.00000 0.00314 0.00316 2.68529 R16 2.68579 -0.00041 0.00000 -0.00272 -0.00272 2.68307 R17 2.61475 -0.00002 0.00000 -0.00041 -0.00042 2.61433 R18 4.35168 -0.00005 0.00000 -0.00300 -0.00300 4.34868 R19 2.63154 0.00020 0.00000 0.00108 0.00107 2.63261 R20 2.04361 0.00001 0.00000 -0.00007 -0.00007 2.04354 R21 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R22 4.34233 -0.00003 0.00000 0.00502 0.00502 4.34735 R23 2.63374 -0.00005 0.00000 -0.00170 -0.00170 2.63204 R24 2.05772 0.00000 0.00000 0.00007 0.00007 2.05779 R25 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 A1 2.09002 0.00001 0.00000 0.00024 0.00025 2.09027 A2 2.06946 -0.00001 0.00000 -0.00049 -0.00050 2.06896 A3 2.09622 0.00001 0.00000 0.00049 0.00049 2.09672 A4 2.09037 -0.00001 0.00000 -0.00025 -0.00024 2.09013 A5 2.06848 0.00001 0.00000 0.00049 0.00048 2.06896 A6 2.09718 0.00000 0.00000 -0.00058 -0.00057 2.09661 A7 1.83815 -0.00002 0.00000 0.00012 0.00011 1.83826 A8 1.93670 0.00004 0.00000 -0.00006 -0.00005 1.93664 A9 1.92245 -0.00002 0.00000 0.00027 0.00029 1.92274 A10 1.90525 0.00004 0.00000 0.00036 0.00037 1.90562 A11 1.88676 -0.00001 0.00000 -0.00088 -0.00087 1.88590 A12 1.96912 -0.00003 0.00000 0.00017 0.00013 1.96925 A13 1.90504 0.00004 0.00000 0.00063 0.00064 1.90568 A14 1.93642 0.00003 0.00000 0.00023 0.00024 1.93666 A15 1.96944 -0.00001 0.00000 -0.00028 -0.00032 1.96912 A16 1.83898 -0.00002 0.00000 -0.00073 -0.00074 1.83823 A17 1.88505 -0.00001 0.00000 0.00101 0.00102 1.88607 A18 1.92348 -0.00002 0.00000 -0.00084 -0.00082 1.92266 A19 1.93070 0.00004 0.00000 -0.00032 -0.00032 1.93038 A20 1.91354 -0.00005 0.00000 -0.00214 -0.00214 1.91140 A21 1.91083 0.00006 0.00000 0.00202 0.00202 1.91286 A22 1.91802 0.00003 0.00000 0.00022 0.00023 1.91825 A23 1.91866 -0.00014 0.00000 -0.00084 -0.00083 1.91783 A24 1.87114 0.00007 0.00000 0.00111 0.00108 1.87221 A25 1.86724 0.00003 0.00000 0.00100 0.00098 1.86822 A26 1.90122 -0.00007 0.00000 -0.00007 -0.00008 1.90114 A27 2.22129 0.00002 0.00000 0.00020 0.00020 2.22150 A28 1.78506 0.00003 0.00000 -0.00077 -0.00076 1.78431 A29 1.54391 0.00000 0.00000 0.00194 0.00195 1.54585 A30 2.03438 0.00002 0.00000 -0.00146 -0.00145 2.03293 A31 2.22121 -0.00004 0.00000 -0.00073 -0.00073 2.22048 A32 1.86960 -0.00001 0.00000 -0.00100 -0.00103 1.86857 A33 1.90032 0.00008 0.00000 0.00118 0.00117 1.90150 A34 1.54772 0.00005 0.00000 -0.00139 -0.00138 1.54634 A35 2.03319 -0.00003 0.00000 0.00000 0.00000 2.03319 A36 1.78238 -0.00006 0.00000 0.00173 0.00176 1.78414 A37 2.10414 0.00003 0.00000 0.00217 0.00215 2.10630 A38 1.69963 0.00002 0.00000 -0.00158 -0.00157 1.69805 A39 2.07727 0.00000 0.00000 -0.00050 -0.00050 2.07677 A40 1.64697 -0.00002 0.00000 -0.00282 -0.00283 1.64413 A41 2.02438 -0.00003 0.00000 -0.00083 -0.00082 2.02356 A42 1.73422 0.00001 0.00000 0.00250 0.00250 1.73672 A43 2.10744 0.00002 0.00000 -0.00142 -0.00143 2.10601 A44 1.69609 0.00001 0.00000 0.00226 0.00226 1.69835 A45 2.07674 0.00000 0.00000 0.00032 0.00032 2.07706 A46 1.64241 -0.00003 0.00000 0.00148 0.00147 1.64388 A47 2.02358 -0.00002 0.00000 0.00019 0.00020 2.02379 A48 1.73772 0.00001 0.00000 -0.00165 -0.00165 1.73607 A49 1.84534 -0.00012 0.00000 0.00049 0.00045 1.84580 A50 1.84410 0.00007 0.00000 0.00253 0.00247 1.84657 D1 -0.00158 0.00000 0.00000 0.00153 0.00153 -0.00005 D2 -2.89544 0.00002 0.00000 0.00308 0.00308 -2.89235 D3 2.89066 0.00000 0.00000 0.00268 0.00268 2.89334 D4 -0.00320 0.00001 0.00000 0.00423 0.00424 0.00103 D5 0.57954 0.00000 0.00000 0.00086 0.00085 0.58039 D6 -1.15077 0.00002 0.00000 -0.00199 -0.00198 -1.15275 D7 -2.98586 0.00000 0.00000 -0.00150 -0.00150 -2.98737 D8 -2.81233 -0.00001 0.00000 0.00198 0.00197 -2.81035 D9 1.74055 0.00002 0.00000 -0.00087 -0.00086 1.73969 D10 -0.09454 0.00000 0.00000 -0.00038 -0.00038 -0.09492 D11 -0.58259 -0.00001 0.00000 0.00152 0.00153 -0.58106 D12 1.15457 -0.00002 0.00000 -0.00230 -0.00231 1.15226 D13 2.98784 0.00001 0.00000 -0.00046 -0.00046 2.98738 D14 2.80773 0.00000 0.00000 0.00303 0.00304 2.81077 D15 -1.73830 0.00000 0.00000 -0.00079 -0.00080 -1.73910 D16 0.09498 0.00003 0.00000 0.00105 0.00105 0.09603 D17 -2.03545 -0.00001 0.00000 0.01883 0.01882 -2.01663 D18 -0.01650 0.00000 0.00000 0.01844 0.01844 0.00194 D19 2.15180 -0.00001 0.00000 0.01731 0.01730 2.16910 D20 -0.01722 0.00001 0.00000 0.01915 0.01915 0.00192 D21 2.00173 0.00002 0.00000 0.01876 0.01876 2.02049 D22 -2.11315 0.00001 0.00000 0.01762 0.01762 -2.09553 D23 2.08081 0.00000 0.00000 0.01839 0.01839 2.09920 D24 -2.18343 0.00002 0.00000 0.01800 0.01801 -2.16542 D25 -0.01512 0.00001 0.00000 0.01687 0.01687 0.00175 D26 -2.71391 -0.00001 0.00000 -0.01248 -0.01248 -2.72638 D27 -0.95353 -0.00001 0.00000 -0.00917 -0.00917 -0.96270 D28 0.83923 -0.00002 0.00000 -0.01023 -0.01023 0.82899 D29 1.56943 0.00003 0.00000 -0.01228 -0.01228 1.55715 D30 -2.95337 0.00003 0.00000 -0.00897 -0.00898 -2.96235 D31 -1.16062 0.00001 0.00000 -0.01003 -0.01004 -1.17066 D32 -0.53918 0.00000 0.00000 -0.01223 -0.01223 -0.55141 D33 1.22120 0.00000 0.00000 -0.00892 -0.00893 1.21227 D34 3.01396 -0.00001 0.00000 -0.00998 -0.00999 3.00397 D35 0.56202 0.00000 0.00000 -0.01294 -0.01294 0.54909 D36 -1.20471 -0.00002 0.00000 -0.00976 -0.00975 -1.21446 D37 -2.99602 -0.00002 0.00000 -0.01096 -0.01096 -3.00698 D38 -1.54534 -0.00003 0.00000 -0.01424 -0.01424 -1.55958 D39 2.97110 -0.00005 0.00000 -0.01106 -0.01105 2.96005 D40 1.17980 -0.00004 0.00000 -0.01226 -0.01226 1.16754 D41 2.73742 0.00001 0.00000 -0.01348 -0.01349 2.72393 D42 0.97068 -0.00001 0.00000 -0.01031 -0.01030 0.96038 D43 -0.82063 0.00000 0.00000 -0.01151 -0.01151 -0.83214 D44 2.39363 0.00003 0.00000 -0.00899 -0.00899 2.38464 D45 -1.76393 0.00006 0.00000 -0.01063 -0.01062 -1.77456 D46 0.32078 -0.00006 0.00000 -0.01086 -0.01086 0.30992 D47 -2.39899 0.00008 0.00000 0.01642 0.01643 -2.38256 D48 1.75991 0.00008 0.00000 0.01606 0.01606 1.77597 D49 -0.32439 0.00009 0.00000 0.01561 0.01561 -0.30879 D50 1.76770 0.00006 0.00000 0.00769 0.00768 1.77538 D51 -0.00857 0.00002 0.00000 0.01073 0.01073 0.00216 D52 -1.92371 0.00006 0.00000 0.00868 0.00867 -1.91504 D53 -2.59797 0.00007 0.00000 0.00724 0.00724 -2.59074 D54 1.90894 0.00003 0.00000 0.01029 0.01029 1.91923 D55 -0.00620 0.00007 0.00000 0.00824 0.00823 0.00203 D56 -0.00151 0.00002 0.00000 0.00415 0.00415 0.00265 D57 -1.77777 -0.00001 0.00000 0.00720 0.00721 -1.77057 D58 2.59027 0.00003 0.00000 0.00515 0.00515 2.59541 D59 1.00413 -0.00004 0.00000 -0.00944 -0.00945 0.99468 D60 -1.12015 -0.00005 0.00000 -0.00865 -0.00864 -1.12880 D61 3.11777 -0.00003 0.00000 -0.00890 -0.00891 3.10886 D62 -0.99313 0.00002 0.00000 -0.00941 -0.00939 -1.00252 D63 -3.11741 0.00000 0.00000 -0.00861 -0.00859 -3.12600 D64 1.12051 0.00003 0.00000 -0.00887 -0.00886 1.11166 D65 -3.03286 0.00000 0.00000 -0.00830 -0.00830 -3.04115 D66 1.12605 -0.00002 0.00000 -0.00750 -0.00749 1.11856 D67 -0.91922 0.00000 0.00000 -0.00776 -0.00776 -0.92698 D68 0.20489 -0.00008 0.00000 -0.01437 -0.01437 0.19052 D69 2.17707 -0.00007 0.00000 -0.01363 -0.01366 2.16342 D70 -2.45721 -0.00004 0.00000 -0.01218 -0.01219 -2.46940 D71 -0.98932 -0.00002 0.00000 -0.00921 -0.00920 -0.99853 D72 1.13307 0.00001 0.00000 -0.00782 -0.00783 1.12524 D73 -3.10360 -0.00002 0.00000 -0.00889 -0.00889 -3.11248 D74 3.04582 0.00002 0.00000 -0.00769 -0.00769 3.03813 D75 -1.11498 0.00004 0.00000 -0.00630 -0.00631 -1.12129 D76 0.93154 0.00001 0.00000 -0.00737 -0.00737 0.92417 D77 1.00665 0.00004 0.00000 -0.00751 -0.00752 0.99913 D78 3.12904 0.00007 0.00000 -0.00613 -0.00614 3.12290 D79 -1.10762 0.00003 0.00000 -0.00719 -0.00720 -1.11482 D80 -0.19545 0.00003 0.00000 0.00193 0.00193 -0.19352 D81 2.46291 0.00003 0.00000 0.00250 0.00249 2.46540 D82 -2.16870 0.00004 0.00000 0.00180 0.00182 -2.16688 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.034447 0.001800 NO RMS Displacement 0.008362 0.001200 NO Predicted change in Energy=-7.566489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664976 0.432543 0.076998 2 6 0 0.666068 1.843942 0.076902 3 1 0 0.198091 -0.106690 0.897353 4 1 0 0.199952 2.383868 0.897213 5 6 0 1.994828 0.358655 -2.060427 6 1 0 1.823865 -0.035170 -3.071350 7 1 0 2.992172 -0.001870 -1.773158 8 6 0 1.994403 1.916292 -2.061767 9 1 0 2.992074 2.277912 -1.777045 10 1 0 1.821267 2.308314 -3.073040 11 6 0 -2.700650 1.136494 -1.280207 12 6 0 -0.837517 0.447012 -2.322883 13 6 0 -0.838015 1.830457 -2.320907 14 1 0 -3.005391 1.135015 -0.230048 15 1 0 -0.512006 2.485918 -3.116902 16 1 0 -3.585319 1.137949 -1.941645 17 6 0 0.988008 2.504330 -1.094561 18 1 0 0.851434 3.583404 -1.146756 19 6 0 0.987093 -0.228474 -1.094004 20 1 0 0.848999 -1.307330 -1.146501 21 8 0 -1.899981 2.281215 -1.540532 22 8 0 -1.901098 -0.006362 -1.545692 23 1 0 -0.509197 -0.206783 -3.119232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411399 0.000000 3 H 1.087077 2.167281 0.000000 4 H 2.167179 1.087057 2.490558 0.000000 5 C 2.518443 2.922303 3.491887 4.008828 0.000000 6 H 3.387312 3.844873 4.289390 4.923244 1.098313 7 H 3.004603 3.498643 3.866459 4.540828 1.098725 8 C 2.922876 2.518653 4.009436 3.492025 1.557637 9 H 3.501179 3.005954 4.543685 3.867665 2.181365 10 H 3.844251 3.387073 4.922496 4.289204 2.203787 11 C 3.696618 3.698245 3.832751 3.835438 4.822996 12 C 2.831453 3.157713 3.427681 3.898303 2.845851 13 C 3.156437 2.830537 3.896570 3.426359 3.202975 14 H 3.749578 3.751853 3.615959 3.620023 5.381004 15 H 3.975253 3.464156 4.831160 4.078041 3.453347 16 H 4.757890 4.758912 4.891138 4.892821 5.635552 17 C 2.401916 1.382781 3.377738 2.145392 2.559395 18 H 3.385302 2.134814 4.268728 2.457870 3.541349 19 C 1.382733 2.401871 2.145427 3.377701 1.514670 20 H 2.134941 3.385365 2.458162 4.268837 2.218939 21 O 3.551478 3.064622 4.005906 3.219139 4.374479 22 O 3.067653 3.556230 3.222597 4.011906 3.946699 23 H 3.464579 3.975172 4.079612 4.831790 2.776856 6 7 8 9 10 6 H 0.000000 7 H 1.746812 0.000000 8 C 2.203757 2.181326 0.000000 9 H 2.896599 2.279785 1.098720 0.000000 10 H 2.343486 2.897871 1.098330 1.746801 0.000000 11 C 5.005221 5.826414 4.823115 5.827246 5.003514 12 C 2.806360 3.894895 3.201052 4.279708 3.331113 13 C 3.336066 4.281096 2.845542 3.894302 2.804609 14 H 5.723989 6.296384 5.381777 6.298333 5.723274 15 H 3.437188 4.502666 2.778465 3.757268 2.340434 16 H 5.649046 6.677647 5.635028 6.677478 5.646325 17 C 3.324968 3.279970 1.514631 2.129162 2.155718 18 H 4.212335 4.222479 2.218758 2.585327 2.505394 19 C 2.155795 2.129071 2.559542 3.281534 3.323811 20 H 2.504755 2.586526 3.541384 4.224254 4.210669 21 O 4.645006 5.403680 3.946020 4.897770 4.024550 22 O 4.025397 4.898557 4.374683 5.405050 4.641823 23 H 2.339855 3.756793 3.448723 4.498230 3.429127 11 12 13 14 15 11 C 0.000000 12 C 2.243619 0.000000 13 C 2.243669 1.383446 0.000000 14 H 1.093482 3.090790 3.090768 0.000000 15 H 3.159835 2.212139 1.081443 4.046706 0.000000 16 H 1.104600 2.858873 2.858511 1.807177 3.555770 17 C 3.938482 3.012287 2.300520 4.309250 2.517985 18 H 4.315377 3.751371 2.702905 4.659406 2.635322 19 C 3.936656 2.301223 3.012558 4.306443 3.702343 20 H 4.311631 2.702948 3.751127 4.654166 4.485928 21 O 1.420995 2.259470 1.392817 2.062298 2.110289 22 O 1.419819 1.393119 2.259426 2.062310 3.257259 23 H 3.160518 1.081394 2.212643 4.047072 2.692704 16 17 18 19 20 16 H 0.000000 17 C 4.847666 0.000000 18 H 5.128048 1.088935 0.000000 19 C 4.846912 2.732804 3.814656 0.000000 20 H 5.125897 3.814547 4.890735 1.088924 0.000000 21 O 2.075648 2.930725 3.069371 3.851379 4.537600 22 O 2.074325 3.854092 4.541145 2.931724 3.068372 23 H 3.557744 3.700142 4.484138 2.518115 2.635824 21 22 23 21 O 0.000000 22 O 2.287583 0.000000 23 H 3.258329 2.110352 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 -0.813257 0.702667 1.468033 2 6 0 -0.814811 -0.708729 1.465142 3 1 0 -0.369396 1.240121 2.302219 4 1 0 -0.372072 -1.250430 2.297149 5 6 0 -2.082591 0.781229 -0.705714 6 1 0 -1.883202 1.176958 -1.710669 7 1 0 -3.087484 1.141577 -0.445835 8 6 0 -2.082641 -0.776402 -0.710091 9 1 0 -3.088027 -1.138193 -0.454182 10 1 0 -1.881329 -1.166520 -1.716874 11 6 0 2.588891 0.000069 0.204415 12 6 0 0.755973 0.692296 -0.888773 13 6 0 0.755961 -0.691150 -0.889493 14 1 0 2.864048 -0.000615 1.262711 15 1 0 0.452198 -1.344934 -1.695603 16 1 0 3.491770 -0.000437 -0.431943 17 6 0 -1.103973 -1.366709 0.283817 18 1 0 -0.966344 -2.445732 0.233361 19 6 0 -1.102175 1.366088 0.289751 20 1 0 -0.962308 2.444991 0.243262 21 8 0 1.795465 -1.143835 -0.080513 22 8 0 1.797479 1.143747 -0.081160 23 1 0 0.450341 1.347768 -1.692738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540155 0.9990772 0.9273779 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1716079981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003566 -0.000048 0.000869 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585222 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 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 0.000021944 -0.000023953 0.000005024 2 6 -0.000016563 0.000018923 -0.000006081 3 1 0.000002233 0.000002583 -0.000001674 4 1 0.000009201 0.000008145 0.000005728 5 6 -0.000000877 -0.000021922 0.000012809 6 1 0.000000543 0.000002192 0.000000990 7 1 -0.000000578 -0.000004414 0.000000459 8 6 -0.000012702 -0.000002553 0.000000282 9 1 -0.000000479 -0.000002223 -0.000000187 10 1 -0.000000817 0.000003074 0.000001996 11 6 -0.000015454 0.000404013 0.000078963 12 6 -0.000082068 0.000007911 0.000069050 13 6 0.000159968 0.000033094 -0.000071479 14 1 -0.000002720 -0.000044503 0.000015304 15 1 0.000045833 0.000018367 0.000025416 16 1 0.000012002 0.000063412 0.000008451 17 6 0.000029332 0.000007924 0.000025662 18 1 -0.000014131 -0.000002575 -0.000013885 19 6 -0.000013286 0.000014029 -0.000039093 20 1 0.000008539 0.000000838 0.000005383 21 8 -0.000297683 -0.000242186 -0.000067362 22 8 0.000210761 -0.000260778 -0.000029508 23 1 -0.000042996 0.000020603 -0.000026248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404013 RMS 0.000084909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270859 RMS 0.000034343 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 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00016 0.00222 0.00348 0.00516 Eigenvalues --- 0.01345 0.01459 0.01499 0.01621 0.02279 Eigenvalues --- 0.02412 0.02533 0.02888 0.03180 0.03542 Eigenvalues --- 0.03629 0.04080 0.04362 0.04648 0.05163 Eigenvalues --- 0.05190 0.05480 0.06831 0.07203 0.07472 Eigenvalues --- 0.07505 0.07959 0.08525 0.09068 0.09537 Eigenvalues --- 0.09621 0.10360 0.10659 0.10982 0.11810 Eigenvalues --- 0.11868 0.12645 0.14569 0.18598 0.18964 Eigenvalues --- 0.23092 0.25505 0.25777 0.25893 0.28658 Eigenvalues --- 0.29195 0.29885 0.30415 0.31511 0.31908 Eigenvalues --- 0.31986 0.32788 0.34007 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38061 0.38792 0.39371 Eigenvalues --- 0.41539 0.41581 0.43842 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.57183 -0.55974 -0.17320 0.16747 0.15354 D81 R17 D5 D57 D11 1 -0.14803 0.12094 0.11816 -0.11770 -0.11495 RFO step: Lambda0=1.149314914D-10 Lambda=-3.05088707D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340152 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66716 0.00002 0.00000 0.00007 0.00008 2.66723 R2 2.05428 0.00000 0.00000 -0.00003 -0.00003 2.05425 R3 2.61299 0.00000 0.00000 0.00024 0.00024 2.61323 R4 2.05424 0.00001 0.00000 0.00006 0.00006 2.05430 R5 2.61308 0.00000 0.00000 -0.00023 -0.00023 2.61285 R6 2.07551 0.00000 0.00000 -0.00007 -0.00007 2.07544 R7 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R8 2.94351 0.00001 0.00000 0.00007 0.00008 2.94358 R9 2.86231 -0.00002 0.00000 -0.00004 -0.00004 2.86227 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07554 0.00000 0.00000 0.00007 0.00007 2.07561 R12 2.86224 -0.00001 0.00000 -0.00005 -0.00004 2.86219 R13 2.06638 0.00001 0.00000 0.00016 0.00016 2.06654 R14 2.08739 -0.00001 0.00000 -0.00011 -0.00011 2.08728 R15 2.68529 -0.00023 0.00000 -0.00175 -0.00175 2.68354 R16 2.68307 0.00027 0.00000 0.00215 0.00215 2.68522 R17 2.61433 0.00001 0.00000 -0.00010 -0.00010 2.61423 R18 4.34868 0.00001 0.00000 -0.00488 -0.00488 4.34380 R19 2.63261 -0.00002 0.00000 -0.00021 -0.00021 2.63240 R20 2.04354 -0.00001 0.00000 0.00011 0.00011 2.04365 R21 2.04363 0.00001 0.00000 -0.00017 -0.00017 2.04347 R22 4.34735 0.00000 0.00000 0.00554 0.00554 4.35289 R23 2.63204 0.00009 0.00000 -0.00010 -0.00010 2.63194 R24 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R25 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 A1 2.09027 0.00000 0.00000 -0.00004 -0.00004 2.09023 A2 2.06896 0.00000 0.00000 -0.00033 -0.00033 2.06863 A3 2.09672 0.00000 0.00000 0.00025 0.00025 2.09696 A4 2.09013 0.00001 0.00000 0.00012 0.00013 2.09026 A5 2.06896 0.00000 0.00000 0.00030 0.00030 2.06926 A6 2.09661 0.00000 0.00000 -0.00021 -0.00021 2.09640 A7 1.83826 0.00000 0.00000 0.00029 0.00029 1.83855 A8 1.93664 0.00000 0.00000 -0.00010 -0.00009 1.93655 A9 1.92274 0.00000 0.00000 0.00042 0.00042 1.92316 A10 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A11 1.88590 0.00000 0.00000 -0.00050 -0.00050 1.88540 A12 1.96925 0.00000 0.00000 -0.00009 -0.00010 1.96915 A13 1.90568 0.00000 0.00000 0.00002 0.00002 1.90570 A14 1.93666 0.00000 0.00000 0.00010 0.00010 1.93676 A15 1.96912 0.00000 0.00000 0.00007 0.00006 1.96918 A16 1.83823 0.00000 0.00000 -0.00032 -0.00032 1.83791 A17 1.88607 0.00000 0.00000 0.00050 0.00050 1.88657 A18 1.92266 0.00000 0.00000 -0.00037 -0.00037 1.92229 A19 1.93038 0.00000 0.00000 -0.00032 -0.00032 1.93005 A20 1.91140 0.00005 0.00000 0.00116 0.00116 1.91256 A21 1.91286 -0.00002 0.00000 -0.00101 -0.00100 1.91185 A22 1.91825 -0.00006 0.00000 -0.00039 -0.00038 1.91787 A23 1.91783 0.00004 0.00000 0.00028 0.00028 1.91810 A24 1.87221 -0.00002 0.00000 0.00030 0.00029 1.87251 A25 1.86822 -0.00001 0.00000 0.00121 0.00121 1.86942 A26 1.90114 0.00004 0.00000 0.00056 0.00055 1.90169 A27 2.22150 -0.00002 0.00000 -0.00160 -0.00160 2.21990 A28 1.78431 -0.00002 0.00000 -0.00122 -0.00122 1.78309 A29 1.54585 0.00001 0.00000 0.00241 0.00241 1.54826 A30 2.03293 -0.00001 0.00000 -0.00043 -0.00043 2.03250 A31 2.22048 0.00002 0.00000 0.00149 0.00148 2.22197 A32 1.86857 0.00001 0.00000 -0.00123 -0.00123 1.86734 A33 1.90150 -0.00005 0.00000 -0.00016 -0.00016 1.90134 A34 1.54634 -0.00001 0.00000 -0.00252 -0.00251 1.54383 A35 2.03319 0.00002 0.00000 -0.00014 -0.00014 2.03305 A36 1.78414 0.00003 0.00000 0.00189 0.00189 1.78603 A37 2.10630 0.00000 0.00000 0.00099 0.00098 2.10728 A38 1.69805 0.00000 0.00000 -0.00094 -0.00094 1.69711 A39 2.07677 0.00000 0.00000 0.00024 0.00024 2.07702 A40 1.64413 -0.00001 0.00000 -0.00228 -0.00228 1.64185 A41 2.02356 0.00001 0.00000 -0.00007 -0.00006 2.02349 A42 1.73672 0.00000 0.00000 0.00042 0.00042 1.73715 A43 2.10601 0.00000 0.00000 -0.00109 -0.00110 2.10491 A44 1.69835 0.00000 0.00000 0.00134 0.00134 1.69969 A45 2.07706 0.00000 0.00000 -0.00025 -0.00026 2.07681 A46 1.64388 0.00001 0.00000 0.00215 0.00215 1.64602 A47 2.02379 0.00000 0.00000 0.00011 0.00012 2.02390 A48 1.73607 0.00000 0.00000 -0.00053 -0.00053 1.73554 A49 1.84580 0.00009 0.00000 0.00162 0.00161 1.84741 A50 1.84657 -0.00005 0.00000 0.00021 0.00020 1.84676 D1 -0.00005 0.00000 0.00000 0.00143 0.00143 0.00138 D2 -2.89235 0.00000 0.00000 0.00053 0.00053 -2.89182 D3 2.89334 0.00000 0.00000 0.00090 0.00090 2.89424 D4 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D5 0.58039 0.00001 0.00000 0.00237 0.00237 0.58276 D6 -1.15275 0.00000 0.00000 -0.00075 -0.00075 -1.15350 D7 -2.98737 0.00000 0.00000 -0.00087 -0.00087 -2.98824 D8 -2.81035 0.00001 0.00000 0.00180 0.00180 -2.80856 D9 1.73969 0.00000 0.00000 -0.00133 -0.00133 1.73837 D10 -0.09492 -0.00001 0.00000 -0.00144 -0.00144 -0.09637 D11 -0.58106 0.00000 0.00000 0.00209 0.00209 -0.57897 D12 1.15226 -0.00001 0.00000 -0.00098 -0.00098 1.15128 D13 2.98738 0.00000 0.00000 -0.00098 -0.00098 2.98640 D14 2.81077 0.00000 0.00000 0.00114 0.00114 2.81191 D15 -1.73910 -0.00001 0.00000 -0.00193 -0.00193 -1.74102 D16 0.09603 -0.00001 0.00000 -0.00193 -0.00193 0.09410 D17 -2.01663 0.00000 0.00000 0.00947 0.00947 -2.00716 D18 0.00194 0.00000 0.00000 0.00915 0.00915 0.01108 D19 2.16910 0.00000 0.00000 0.00878 0.00878 2.17788 D20 0.00192 0.00000 0.00000 0.00976 0.00976 0.01169 D21 2.02049 0.00000 0.00000 0.00944 0.00944 2.02993 D22 -2.09553 0.00000 0.00000 0.00907 0.00907 -2.08645 D23 2.09920 0.00000 0.00000 0.00907 0.00906 2.10826 D24 -2.16542 0.00000 0.00000 0.00874 0.00874 -2.15667 D25 0.00175 0.00000 0.00000 0.00838 0.00838 0.01013 D26 -2.72638 -0.00001 0.00000 -0.00701 -0.00700 -2.73339 D27 -0.96270 0.00000 0.00000 -0.00431 -0.00431 -0.96701 D28 0.82899 0.00000 0.00000 -0.00378 -0.00378 0.82521 D29 1.55715 0.00000 0.00000 -0.00729 -0.00729 1.54986 D30 -2.96235 0.00000 0.00000 -0.00460 -0.00460 -2.96695 D31 -1.17066 0.00001 0.00000 -0.00407 -0.00407 -1.17473 D32 -0.55141 -0.00001 0.00000 -0.00688 -0.00688 -0.55829 D33 1.21227 0.00000 0.00000 -0.00419 -0.00419 1.20809 D34 3.00397 0.00000 0.00000 -0.00366 -0.00366 3.00031 D35 0.54909 0.00000 0.00000 -0.00661 -0.00661 0.54247 D36 -1.21446 0.00000 0.00000 -0.00428 -0.00428 -1.21874 D37 -3.00698 0.00001 0.00000 -0.00357 -0.00357 -3.01055 D38 -1.55958 0.00000 0.00000 -0.00702 -0.00702 -1.56660 D39 2.96005 0.00000 0.00000 -0.00469 -0.00468 2.95537 D40 1.16754 0.00001 0.00000 -0.00398 -0.00397 1.16356 D41 2.72393 0.00000 0.00000 -0.00672 -0.00672 2.71721 D42 0.96038 0.00000 0.00000 -0.00438 -0.00438 0.95600 D43 -0.83214 0.00001 0.00000 -0.00367 -0.00367 -0.83581 D44 2.38464 -0.00004 0.00000 -0.00710 -0.00710 2.37754 D45 -1.77456 -0.00004 0.00000 -0.00700 -0.00700 -1.78156 D46 0.30992 -0.00004 0.00000 -0.00671 -0.00671 0.30322 D47 -2.38256 -0.00002 0.00000 0.00579 0.00579 -2.37678 D48 1.77597 -0.00004 0.00000 0.00666 0.00666 1.78262 D49 -0.30879 0.00002 0.00000 0.00679 0.00679 -0.30200 D50 1.77538 -0.00002 0.00000 -0.00176 -0.00176 1.77362 D51 0.00216 -0.00002 0.00000 0.00195 0.00195 0.00411 D52 -1.91504 -0.00004 0.00000 0.00043 0.00043 -1.91461 D53 -2.59074 -0.00002 0.00000 -0.00234 -0.00234 -2.59308 D54 1.91923 -0.00002 0.00000 0.00137 0.00137 1.92061 D55 0.00203 -0.00004 0.00000 -0.00015 -0.00015 0.00188 D56 0.00265 -0.00002 0.00000 -0.00525 -0.00525 -0.00261 D57 -1.77057 -0.00002 0.00000 -0.00154 -0.00154 -1.77211 D58 2.59541 -0.00004 0.00000 -0.00306 -0.00306 2.59235 D59 0.99468 0.00001 0.00000 -0.00167 -0.00167 0.99301 D60 -1.12880 0.00001 0.00000 -0.00119 -0.00119 -1.12999 D61 3.10886 0.00002 0.00000 -0.00170 -0.00171 3.10715 D62 -1.00252 -0.00002 0.00000 -0.00221 -0.00221 -1.00473 D63 -3.12600 -0.00002 0.00000 -0.00174 -0.00173 -3.12773 D64 1.11166 -0.00001 0.00000 -0.00225 -0.00225 1.10941 D65 -3.04115 -0.00001 0.00000 -0.00222 -0.00222 -3.04337 D66 1.11856 -0.00001 0.00000 -0.00175 -0.00174 1.11681 D67 -0.92698 -0.00001 0.00000 -0.00226 -0.00225 -0.92923 D68 0.19052 0.00000 0.00000 -0.00419 -0.00419 0.18633 D69 2.16342 -0.00001 0.00000 -0.00319 -0.00319 2.16022 D70 -2.46940 0.00000 0.00000 -0.00118 -0.00117 -2.47057 D71 -0.99853 0.00001 0.00000 -0.00153 -0.00153 -1.00006 D72 1.12524 0.00001 0.00000 -0.00112 -0.00112 1.12411 D73 -3.11248 0.00001 0.00000 -0.00164 -0.00163 -3.11412 D74 3.03813 0.00000 0.00000 -0.00192 -0.00192 3.03621 D75 -1.12129 -0.00001 0.00000 -0.00151 -0.00151 -1.12280 D76 0.92417 0.00000 0.00000 -0.00202 -0.00202 0.92215 D77 0.99913 -0.00002 0.00000 -0.00135 -0.00135 0.99779 D78 3.12290 -0.00003 0.00000 -0.00094 -0.00094 3.12196 D79 -1.11482 -0.00002 0.00000 -0.00145 -0.00145 -1.11627 D80 -0.19352 0.00003 0.00000 0.00407 0.00407 -0.18945 D81 2.46540 0.00002 0.00000 0.00657 0.00657 2.47197 D82 -2.16688 0.00002 0.00000 0.00463 0.00463 -2.16224 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.016574 0.001800 NO RMS Displacement 0.003401 0.001200 NO Predicted change in Energy=-1.524516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662415 0.432698 0.076281 2 6 0 0.666133 1.844132 0.076949 3 1 0 0.193621 -0.106063 0.895838 4 1 0 0.201313 2.384613 0.897672 5 6 0 1.995855 0.358035 -2.058064 6 1 0 1.830732 -0.038204 -3.068973 7 1 0 2.992004 -0.000617 -1.764388 8 6 0 1.993572 1.915703 -2.062986 9 1 0 2.991987 2.279178 -1.783254 10 1 0 1.816092 2.305302 -3.074482 11 6 0 -2.699640 1.135325 -1.278902 12 6 0 -0.836434 0.448094 -2.325061 13 6 0 -0.838565 1.831480 -2.322183 14 1 0 -2.998753 1.131661 -0.227046 15 1 0 -0.510909 2.489069 -3.115624 16 1 0 -3.588016 1.136771 -1.935253 17 6 0 0.989886 2.504856 -1.093684 18 1 0 0.854479 3.584092 -1.145624 19 6 0 0.984064 -0.227941 -1.095215 20 1 0 0.844770 -1.306617 -1.148184 21 8 0 -1.902131 2.280253 -1.542941 22 8 0 -1.900127 -0.007734 -1.549659 23 1 0 -0.508288 -0.203446 -3.123407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411439 0.000000 3 H 1.087062 2.167281 0.000000 4 H 2.167319 1.087090 2.490689 0.000000 5 C 2.517750 2.921460 3.491270 4.007964 0.000000 6 H 3.388116 3.846596 4.290042 4.925375 1.098274 7 H 3.000468 3.493322 3.862495 4.534738 1.098723 8 C 2.923652 2.519234 4.010236 3.492501 1.557677 9 H 3.506317 3.009853 4.549479 3.871220 2.181420 10 H 3.842515 3.386237 4.920420 4.288567 2.203921 11 C 3.692373 3.697184 3.826421 3.835847 4.822752 12 C 2.830764 3.158525 3.426703 3.900389 2.846270 13 C 3.156289 2.831981 3.895528 3.428523 3.205423 14 H 3.739613 3.745853 3.603343 3.615978 5.375614 15 H 3.974117 3.463221 4.829379 4.077342 3.455952 16 H 4.754803 4.758897 4.884720 4.893014 5.639249 17 C 2.402060 1.382662 3.377740 2.145182 2.559461 18 H 3.385442 2.134858 4.268670 2.457729 3.541571 19 C 1.382861 2.401778 2.145681 3.377831 1.514651 20 H 2.134896 3.385274 2.458322 4.269045 2.218997 21 O 3.551371 3.067609 4.004288 3.223656 4.376593 22 O 3.066640 3.558224 3.220855 4.016068 3.946003 23 H 3.466010 3.976697 4.081236 4.834321 2.778659 6 7 8 9 10 6 H 0.000000 7 H 1.746971 0.000000 8 C 2.203696 2.181355 0.000000 9 H 2.893414 2.279874 1.098725 0.000000 10 H 2.343558 2.901100 1.098368 1.746620 0.000000 11 C 5.010568 5.824163 4.821827 5.827296 4.998478 12 C 2.811345 3.895206 3.198671 4.278227 3.323665 13 C 3.343435 4.282637 2.845221 3.894099 2.799583 14 H 5.724426 6.287658 5.376682 6.295041 5.715597 15 H 3.445659 4.504973 2.776549 3.753605 2.334608 16 H 5.659392 6.679784 5.637125 6.680168 5.645148 17 C 3.328053 3.276541 1.514607 2.129517 2.155458 18 H 4.215847 4.219244 2.218695 2.584243 2.506091 19 C 2.156053 2.128683 2.559472 3.284935 3.320706 20 H 2.504081 2.587655 3.541180 4.227503 4.207143 21 O 4.651697 5.404070 3.947132 4.900015 4.021372 22 O 4.028468 4.896847 4.373101 5.405304 4.635246 23 H 2.345482 3.760335 3.445953 4.495705 3.420374 11 12 13 14 15 11 C 0.000000 12 C 2.244609 0.000000 13 C 2.244251 1.383391 0.000000 14 H 1.093565 3.089426 3.089621 0.000000 15 H 3.161758 2.212812 1.081356 4.046703 0.000000 16 H 1.104541 2.863116 2.862135 1.806994 3.562383 17 C 3.939863 3.013636 2.303450 4.306503 2.518110 18 H 4.318099 3.752964 2.705982 4.658927 2.635197 19 C 3.932163 2.298642 3.011419 4.297100 3.701235 20 H 4.306159 2.700091 3.749606 4.643959 4.485077 21 O 1.420069 2.259255 1.392763 2.062383 2.110080 22 O 1.420955 1.393008 2.259738 2.062645 3.258250 23 H 3.161728 1.081452 2.211779 4.046459 2.692527 16 17 18 19 20 16 H 0.000000 17 C 4.851503 0.000000 18 H 5.133094 1.088937 0.000000 19 C 4.844793 2.732804 3.814568 0.000000 20 H 5.122422 3.814624 4.890719 1.088921 0.000000 21 O 2.074528 2.935310 3.075184 3.849886 4.535078 22 O 2.075462 3.856579 4.544481 2.928066 3.063126 23 H 3.562669 3.701243 4.484886 2.518189 2.636144 21 22 23 21 O 0.000000 22 O 2.287998 0.000000 23 H 3.257212 2.110024 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 -0.811022 0.701763 1.468282 2 6 0 -0.815885 -0.709664 1.465121 3 1 0 -0.365227 1.237970 2.302221 4 1 0 -0.374957 -1.252695 2.297265 5 6 0 -2.083341 0.783172 -0.702810 6 1 0 -1.889301 1.181908 -1.707581 7 1 0 -3.087131 1.141925 -0.436552 8 6 0 -2.082164 -0.774479 -0.711774 9 1 0 -3.088400 -1.137813 -0.461425 10 1 0 -1.876383 -1.161588 -1.718856 11 6 0 2.587548 -0.000253 0.207127 12 6 0 0.755307 0.691338 -0.889626 13 6 0 0.756251 -0.692052 -0.890339 14 1 0 2.856716 0.000400 1.267048 15 1 0 0.450701 -1.347278 -1.694484 16 1 0 3.494178 -0.000759 -0.423771 17 6 0 -1.106839 -1.367041 0.284040 18 1 0 -0.970876 -2.446255 0.233113 19 6 0 -1.098793 1.365745 0.289884 20 1 0 -0.957191 2.444433 0.243733 21 8 0 1.796933 -1.143790 -0.082439 22 8 0 1.796948 1.144207 -0.083175 23 1 0 0.450453 1.345249 -1.695233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535019 0.9991333 0.9274906 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1577667020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000032 0.000193 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490585460 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 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 -0.000014554 -0.000007694 -0.000024706 2 6 0.000025856 -0.000000590 0.000021401 3 1 0.000001905 -0.000004712 0.000002187 4 1 -0.000001370 -0.000004993 -0.000003619 5 6 -0.000010581 0.000022781 -0.000002711 6 1 -0.000016142 0.000005555 0.000000084 7 1 0.000004658 -0.000001497 -0.000012581 8 6 0.000006797 0.000003930 -0.000005265 9 1 -0.000002588 -0.000008332 0.000014075 10 1 0.000016370 0.000003333 -0.000004156 11 6 0.000010502 -0.000348367 0.000005153 12 6 0.000048166 -0.000016171 -0.000049498 13 6 -0.000060873 -0.000025911 0.000073405 14 1 0.000006478 0.000030438 0.000000074 15 1 -0.000034392 -0.000017730 -0.000018762 16 1 0.000005661 -0.000045996 -0.000000290 17 6 -0.000012864 -0.000001333 -0.000033372 18 1 -0.000001155 -0.000001234 0.000003853 19 6 0.000035973 -0.000005740 0.000053620 20 1 -0.000002427 0.000000909 -0.000013966 21 8 0.000161208 0.000229532 -0.000016384 22 8 -0.000189185 0.000216628 -0.000011455 23 1 0.000022556 -0.000022805 0.000022912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348367 RMS 0.000067476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219121 RMS 0.000027495 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 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03875 0.00009 0.00305 0.00365 0.00516 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02281 Eigenvalues --- 0.02423 0.02538 0.02885 0.03181 0.03544 Eigenvalues --- 0.03631 0.04080 0.04362 0.04656 0.05162 Eigenvalues --- 0.05192 0.05479 0.06827 0.07205 0.07473 Eigenvalues --- 0.07506 0.07959 0.08525 0.09075 0.09592 Eigenvalues --- 0.09649 0.10364 0.10660 0.10993 0.11810 Eigenvalues --- 0.11868 0.12653 0.14569 0.18602 0.18960 Eigenvalues --- 0.23157 0.25509 0.25810 0.25893 0.28657 Eigenvalues --- 0.29232 0.29885 0.30415 0.31511 0.31911 Eigenvalues --- 0.31998 0.32792 0.34012 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38088 0.38793 0.39391 Eigenvalues --- 0.41540 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 0.57048 0.56132 0.17172 -0.16847 -0.15556 D81 R17 D5 D57 D11 1 0.15176 -0.12083 -0.11738 0.11659 0.11518 RFO step: Lambda0=2.874805421D-09 Lambda=-3.65299329D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01369015 RMS(Int)= 0.00011396 Iteration 2 RMS(Cart)= 0.00014316 RMS(Int)= 0.00003176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00010 -0.00008 2.66715 R2 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R3 2.61323 -0.00002 0.00000 -0.00038 -0.00037 2.61286 R4 2.05430 0.00000 0.00000 -0.00006 -0.00006 2.05424 R5 2.61285 0.00001 0.00000 0.00034 0.00035 2.61320 R6 2.07544 0.00000 0.00000 0.00032 0.00032 2.07576 R7 2.07628 0.00000 0.00000 -0.00003 -0.00003 2.07625 R8 2.94358 -0.00001 0.00000 -0.00001 -0.00002 2.94356 R9 2.86227 0.00000 0.00000 -0.00023 -0.00023 2.86204 R10 2.07629 0.00000 0.00000 0.00003 0.00003 2.07631 R11 2.07561 0.00000 0.00000 -0.00032 -0.00032 2.07530 R12 2.86219 0.00000 0.00000 0.00026 0.00026 2.86245 R13 2.06654 0.00000 0.00000 -0.00018 -0.00018 2.06636 R14 2.08728 0.00000 0.00000 0.00019 0.00019 2.08747 R15 2.68354 0.00021 0.00000 -0.00254 -0.00252 2.68102 R16 2.68522 -0.00022 0.00000 0.00212 0.00213 2.68735 R17 2.61423 0.00000 0.00000 0.00010 0.00007 2.61430 R18 4.34380 0.00001 0.00000 0.01351 0.01351 4.35731 R19 2.63240 0.00002 0.00000 -0.00140 -0.00141 2.63099 R20 2.04365 0.00000 0.00000 -0.00016 -0.00016 2.04349 R21 2.04347 -0.00001 0.00000 0.00024 0.00024 2.04370 R22 4.35289 0.00001 0.00000 -0.01499 -0.01499 4.33790 R23 2.63194 -0.00003 0.00000 0.00189 0.00188 2.63383 R24 2.05779 0.00000 0.00000 -0.00005 -0.00005 2.05774 R25 2.05776 0.00000 0.00000 0.00005 0.00005 2.05781 A1 2.09023 0.00000 0.00000 -0.00021 -0.00019 2.09004 A2 2.06863 0.00000 0.00000 0.00127 0.00123 2.06986 A3 2.09696 0.00000 0.00000 -0.00111 -0.00110 2.09587 A4 2.09026 0.00000 0.00000 0.00017 0.00019 2.09045 A5 2.06926 0.00000 0.00000 -0.00125 -0.00129 2.06797 A6 2.09640 0.00000 0.00000 0.00110 0.00111 2.09751 A7 1.83855 0.00000 0.00000 -0.00107 -0.00110 1.83746 A8 1.93655 0.00000 0.00000 0.00033 0.00038 1.93692 A9 1.92316 0.00000 0.00000 -0.00146 -0.00141 1.92175 A10 1.90561 0.00000 0.00000 0.00022 0.00028 1.90589 A11 1.88540 0.00000 0.00000 0.00230 0.00236 1.88776 A12 1.96915 0.00001 0.00000 -0.00029 -0.00047 1.96868 A13 1.90570 0.00000 0.00000 -0.00023 -0.00017 1.90553 A14 1.93676 0.00000 0.00000 -0.00037 -0.00032 1.93644 A15 1.96918 0.00000 0.00000 0.00044 0.00025 1.96943 A16 1.83791 0.00000 0.00000 0.00110 0.00107 1.83899 A17 1.88657 0.00000 0.00000 -0.00232 -0.00227 1.88431 A18 1.92229 0.00000 0.00000 0.00134 0.00141 1.92370 A19 1.93005 0.00001 0.00000 0.00030 0.00030 1.93036 A20 1.91256 -0.00003 0.00000 0.00138 0.00138 1.91394 A21 1.91185 0.00002 0.00000 -0.00157 -0.00157 1.91029 A22 1.91787 0.00003 0.00000 0.00029 0.00030 1.91817 A23 1.91810 -0.00005 0.00000 0.00009 0.00010 1.91820 A24 1.87251 0.00001 0.00000 -0.00052 -0.00053 1.87197 A25 1.86942 0.00000 0.00000 -0.00347 -0.00353 1.86589 A26 1.90169 -0.00003 0.00000 0.00048 0.00047 1.90216 A27 2.21990 0.00002 0.00000 0.00156 0.00154 2.22143 A28 1.78309 0.00002 0.00000 0.00351 0.00354 1.78663 A29 1.54826 -0.00001 0.00000 -0.00598 -0.00596 1.54230 A30 2.03250 0.00000 0.00000 0.00163 0.00164 2.03414 A31 2.22197 -0.00002 0.00000 -0.00135 -0.00137 2.22060 A32 1.86734 -0.00001 0.00000 0.00358 0.00352 1.87087 A33 1.90134 0.00003 0.00000 -0.00104 -0.00104 1.90030 A34 1.54383 0.00001 0.00000 0.00585 0.00588 1.54970 A35 2.03305 -0.00001 0.00000 -0.00067 -0.00066 2.03239 A36 1.78603 -0.00001 0.00000 -0.00457 -0.00453 1.78150 A37 2.10728 0.00000 0.00000 -0.00401 -0.00408 2.10320 A38 1.69711 0.00000 0.00000 0.00395 0.00397 1.70109 A39 2.07702 0.00000 0.00000 0.00018 0.00018 2.07720 A40 1.64185 0.00001 0.00000 0.00707 0.00705 1.64890 A41 2.02349 0.00000 0.00000 0.00060 0.00063 2.02413 A42 1.73715 0.00000 0.00000 -0.00333 -0.00332 1.73383 A43 2.10491 0.00000 0.00000 0.00414 0.00407 2.10898 A44 1.69969 0.00000 0.00000 -0.00424 -0.00422 1.69547 A45 2.07681 0.00000 0.00000 -0.00026 -0.00026 2.07655 A46 1.64602 -0.00001 0.00000 -0.00674 -0.00676 1.63926 A47 2.02390 0.00000 0.00000 -0.00059 -0.00055 2.02335 A48 1.73554 0.00000 0.00000 0.00326 0.00327 1.73881 A49 1.84741 -0.00007 0.00000 -0.00027 -0.00030 1.84711 A50 1.84676 0.00005 0.00000 -0.00187 -0.00191 1.84485 D1 0.00138 0.00000 0.00000 -0.00447 -0.00447 -0.00309 D2 -2.89182 0.00000 0.00000 -0.00470 -0.00471 -2.89653 D3 2.89424 0.00000 0.00000 -0.00490 -0.00489 2.88935 D4 0.00104 0.00000 0.00000 -0.00513 -0.00513 -0.00409 D5 0.58276 -0.00001 0.00000 -0.00542 -0.00546 0.57730 D6 -1.15350 0.00000 0.00000 0.00425 0.00426 -1.14924 D7 -2.98824 0.00000 0.00000 0.00307 0.00305 -2.98518 D8 -2.80856 0.00000 0.00000 -0.00571 -0.00574 -2.81430 D9 1.73837 0.00000 0.00000 0.00395 0.00398 1.74235 D10 -0.09637 0.00001 0.00000 0.00277 0.00277 -0.09360 D11 -0.57897 -0.00001 0.00000 -0.00555 -0.00551 -0.58448 D12 1.15128 0.00000 0.00000 0.00439 0.00437 1.15565 D13 2.98640 0.00000 0.00000 0.00292 0.00294 2.98933 D14 2.81191 0.00000 0.00000 -0.00564 -0.00561 2.80630 D15 -1.74102 0.00001 0.00000 0.00430 0.00427 -1.73675 D16 0.09410 0.00001 0.00000 0.00283 0.00284 0.09693 D17 -2.00716 -0.00001 0.00000 -0.04040 -0.04043 -2.04760 D18 0.01108 -0.00001 0.00000 -0.03941 -0.03941 -0.02833 D19 2.17788 -0.00001 0.00000 -0.03760 -0.03762 2.14027 D20 0.01169 -0.00001 0.00000 -0.04138 -0.04138 -0.02970 D21 2.02993 -0.00001 0.00000 -0.04039 -0.04036 1.98957 D22 -2.08645 -0.00001 0.00000 -0.03858 -0.03857 -2.12502 D23 2.10826 -0.00001 0.00000 -0.03851 -0.03852 2.06975 D24 -2.15667 -0.00001 0.00000 -0.03752 -0.03750 -2.19417 D25 0.01013 -0.00001 0.00000 -0.03570 -0.03570 -0.02558 D26 -2.73339 0.00001 0.00000 0.02846 0.02848 -2.70491 D27 -0.96701 0.00000 0.00000 0.02010 0.02009 -0.94692 D28 0.82521 0.00000 0.00000 0.02018 0.02019 0.84540 D29 1.54986 0.00000 0.00000 0.02922 0.02922 1.57908 D30 -2.96695 0.00000 0.00000 0.02086 0.02083 -2.94612 D31 -1.17473 0.00000 0.00000 0.02095 0.02093 -1.15380 D32 -0.55829 0.00000 0.00000 0.02755 0.02755 -0.53074 D33 1.20809 0.00000 0.00000 0.01920 0.01917 1.22725 D34 3.00031 0.00000 0.00000 0.01928 0.01927 3.01957 D35 0.54247 0.00001 0.00000 0.02763 0.02763 0.57011 D36 -1.21874 0.00000 0.00000 0.01935 0.01938 -1.19936 D37 -3.01055 0.00000 0.00000 0.01936 0.01937 -2.99118 D38 -1.56660 0.00001 0.00000 0.02923 0.02923 -1.53737 D39 2.95537 0.00000 0.00000 0.02095 0.02098 2.97635 D40 1.16356 0.00000 0.00000 0.02095 0.02097 1.18453 D41 2.71721 0.00001 0.00000 0.02849 0.02847 2.74568 D42 0.95600 0.00000 0.00000 0.02021 0.02022 0.97621 D43 -0.83581 0.00000 0.00000 0.02022 0.02021 -0.81560 D44 2.37754 0.00002 0.00000 0.00499 0.00499 2.38253 D45 -1.78156 0.00003 0.00000 0.00644 0.00645 -1.77511 D46 0.30322 0.00000 0.00000 0.00641 0.00641 0.30963 D47 -2.37678 0.00002 0.00000 -0.01178 -0.01178 -2.38856 D48 1.78262 0.00003 0.00000 -0.01121 -0.01121 1.77141 D49 -0.30200 0.00000 0.00000 -0.01130 -0.01131 -0.31331 D50 1.77362 0.00001 0.00000 -0.00478 -0.00480 1.76882 D51 0.00411 0.00001 0.00000 -0.01500 -0.01500 -0.01088 D52 -1.91461 0.00001 0.00000 -0.01099 -0.01100 -1.92561 D53 -2.59308 0.00003 0.00000 -0.00218 -0.00220 -2.59527 D54 1.92061 0.00003 0.00000 -0.01241 -0.01240 1.90821 D55 0.00188 0.00002 0.00000 -0.00840 -0.00840 -0.00652 D56 -0.00261 0.00002 0.00000 0.00542 0.00542 0.00282 D57 -1.77211 0.00002 0.00000 -0.00480 -0.00478 -1.77689 D58 2.59235 0.00001 0.00000 -0.00079 -0.00078 2.59157 D59 0.99301 0.00000 0.00000 0.01273 0.01271 1.00572 D60 -1.12999 0.00000 0.00000 0.01054 0.01056 -1.11943 D61 3.10715 0.00000 0.00000 0.01211 0.01211 3.11926 D62 -1.00473 0.00001 0.00000 0.01198 0.01198 -0.99275 D63 -3.12773 0.00001 0.00000 0.00979 0.00983 -3.11790 D64 1.10941 0.00001 0.00000 0.01137 0.01138 1.12079 D65 -3.04337 0.00001 0.00000 0.01139 0.01139 -3.03198 D66 1.11681 0.00001 0.00000 0.00921 0.00924 1.12605 D67 -0.92923 0.00001 0.00000 0.01078 0.01079 -0.91844 D68 0.18633 0.00000 0.00000 0.01186 0.01186 0.19819 D69 2.16022 0.00000 0.00000 0.00977 0.00972 2.16995 D70 -2.47057 0.00000 0.00000 0.00514 0.00514 -2.46543 D71 -1.00006 -0.00001 0.00000 0.01258 0.01260 -0.98746 D72 1.12411 -0.00001 0.00000 0.01050 0.01048 1.13460 D73 -3.11412 -0.00001 0.00000 0.01215 0.01216 -3.10196 D74 3.03621 0.00001 0.00000 0.01110 0.01110 3.04731 D75 -1.12280 0.00001 0.00000 0.00902 0.00898 -1.11382 D76 0.92215 0.00001 0.00000 0.01067 0.01066 0.93281 D77 0.99779 0.00002 0.00000 0.01080 0.01080 1.00858 D78 3.12196 0.00002 0.00000 0.00872 0.00868 3.13064 D79 -1.11627 0.00002 0.00000 0.01037 0.01036 -1.10591 D80 -0.18945 0.00000 0.00000 0.00098 0.00097 -0.18848 D81 2.47197 0.00000 0.00000 -0.00470 -0.00471 2.46726 D82 -2.16224 0.00000 0.00000 -0.00053 -0.00049 -2.16273 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.067129 0.001800 NO RMS Displacement 0.013690 0.001200 NO Predicted change in Energy=-1.880927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670860 0.431028 0.077750 2 6 0 0.660998 1.842389 0.076286 3 1 0 0.209686 -0.110785 0.899629 4 1 0 0.189861 2.379767 0.895401 5 6 0 1.991494 0.361516 -2.067809 6 1 0 1.803453 -0.022482 -3.079622 7 1 0 2.991666 -0.005967 -1.799911 8 6 0 1.997547 1.919116 -2.054669 9 1 0 2.992190 2.273664 -1.751013 10 1 0 1.841209 2.320923 -3.064695 11 6 0 -2.700971 1.144929 -1.280644 12 6 0 -0.840400 0.440987 -2.317527 13 6 0 -0.835157 1.824383 -2.325318 14 1 0 -3.007381 1.151840 -0.231005 15 1 0 -0.506583 2.472969 -3.125927 16 1 0 -3.584632 1.140830 -1.943486 17 6 0 0.980647 2.502965 -1.095773 18 1 0 0.837998 3.581121 -1.150167 19 6 0 0.994584 -0.229688 -1.092902 20 1 0 0.862330 -1.309405 -1.143188 21 8 0 -1.899393 2.283773 -1.551411 22 8 0 -1.901160 -0.003536 -1.532938 23 1 0 -0.514787 -0.219697 -3.109251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411396 0.000000 3 H 1.087073 2.167133 0.000000 4 H 2.167371 1.087058 2.490635 0.000000 5 C 2.520383 2.925807 3.493365 4.012460 0.000000 6 H 3.384884 3.839623 4.287462 4.916837 1.098444 7 H 3.017071 3.516895 3.877876 4.561419 1.098707 8 C 2.919198 2.516589 4.005599 3.490393 1.557667 9 H 3.482565 2.993239 4.522592 3.855880 2.181299 10 H 3.849206 3.389344 4.928584 4.291011 2.203553 11 C 3.704610 3.691957 3.847380 3.823207 4.822094 12 C 2.832200 3.154118 3.428881 3.891428 2.843993 13 C 3.159789 2.829577 3.903442 3.425222 3.193157 14 H 3.760899 3.745436 3.636217 3.605407 5.383977 15 H 3.977367 3.466272 4.836727 4.082254 3.437767 16 H 4.764288 4.753635 4.903743 4.882730 5.631693 17 C 2.401260 1.382845 3.377529 2.145995 2.559780 18 H 3.385085 2.135112 4.269263 2.459203 3.540971 19 C 1.382668 2.402454 2.144851 3.377896 1.514528 20 H 2.134586 3.385478 2.456774 4.268261 2.218538 21 O 3.562728 3.065912 4.023645 3.218864 4.370439 22 O 3.065689 3.544248 3.222508 3.993662 3.946150 23 H 3.462106 3.972696 4.075272 4.826073 2.775581 6 7 8 9 10 6 H 0.000000 7 H 1.746363 0.000000 8 C 2.204088 2.181540 0.000000 9 H 2.906989 2.280156 1.098739 0.000000 10 H 2.343756 2.887498 1.098200 1.747212 0.000000 11 C 4.988889 5.830979 4.824371 5.823004 5.019682 12 C 2.790260 3.892611 3.210592 4.285836 3.359084 13 C 3.307892 4.274437 2.847181 3.896186 2.820668 14 H 5.712948 6.307975 5.381800 6.289974 5.736321 15 H 3.400836 4.487894 2.779391 3.764509 2.353507 16 H 5.628105 6.677084 5.637270 6.676448 5.664758 17 C 3.315200 3.291618 1.514743 2.127962 2.156469 18 H 4.200101 4.234106 2.219220 2.590561 2.501989 19 C 2.155055 2.130317 2.558963 3.269605 3.333220 20 H 2.508318 2.581532 3.541591 4.212380 4.222520 21 O 4.622262 5.406211 3.946186 4.895664 4.035283 22 O 4.014567 4.900104 4.378209 5.401673 4.664195 23 H 2.326802 3.749035 3.463883 4.512266 3.465177 11 12 13 14 15 11 C 0.000000 12 C 2.243298 0.000000 13 C 2.243717 1.383428 0.000000 14 H 1.093470 3.091067 3.091443 0.000000 15 H 3.159763 2.212216 1.081481 4.047215 0.000000 16 H 1.104642 2.856659 2.858785 1.807189 3.556283 17 C 3.928455 3.010091 2.295517 4.298574 2.516799 18 H 4.298413 3.747024 2.695654 4.640388 2.634297 19 C 3.947397 2.305791 3.014301 4.320557 3.700142 20 H 4.328945 2.709655 3.754933 4.675946 4.484588 21 O 1.418735 2.259261 1.393761 2.062131 2.110644 22 O 1.422084 1.392262 2.259539 2.062438 3.258150 23 H 3.159970 1.081367 2.212567 4.047028 2.692730 16 17 18 19 20 16 H 0.000000 17 C 4.838989 0.000000 18 H 5.113123 1.088911 0.000000 19 C 4.855001 2.732690 3.814454 0.000000 20 H 5.140000 3.814501 4.890591 1.088949 0.000000 21 O 2.073663 2.924086 3.055718 3.860417 4.550240 22 O 2.076585 3.844278 4.527611 2.937704 3.081245 23 H 3.554433 3.701797 4.484891 2.518722 2.636156 21 22 23 21 O 0.000000 22 O 2.287385 0.000000 23 H 3.257509 2.110336 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 -0.820481 0.714675 1.462705 2 6 0 -0.808044 -0.696646 1.470306 3 1 0 -0.383461 1.262460 2.293773 4 1 0 -0.359050 -1.228027 2.305610 5 6 0 -2.080677 0.768336 -0.719347 6 1 0 -1.865086 1.146448 -1.727876 7 1 0 -3.088613 1.135493 -0.481826 8 6 0 -2.084296 -0.789163 -0.696683 9 1 0 -3.086409 -1.143789 -0.418767 10 1 0 -1.899033 -1.196889 -1.699419 11 6 0 2.589322 -0.000953 0.203634 12 6 0 0.757234 0.692905 -0.889252 13 6 0 0.754698 -0.690521 -0.888572 14 1 0 2.866250 -0.000779 1.261456 15 1 0 0.449823 -1.344684 -1.694005 16 1 0 3.491178 0.000795 -0.434244 17 6 0 -1.093581 -1.365075 0.293900 18 1 0 -0.947528 -2.443263 0.250232 19 6 0 -1.112504 1.367511 0.279364 20 1 0 -0.980835 2.447155 0.226075 21 8 0 1.797683 -1.143025 -0.082352 22 8 0 1.794821 1.144354 -0.078081 23 1 0 0.452717 1.348045 -1.693873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542530 0.9991006 0.9273969 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1856361922 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003725 0.000045 -0.001251 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578621 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 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 0.000002749 -0.000021024 -0.000000540 2 6 -0.000001550 -0.000021711 0.000033937 3 1 -0.000003573 -0.000007356 0.000002104 4 1 0.000002949 -0.000008103 -0.000003156 5 6 -0.000016799 0.000034085 -0.000012784 6 1 0.000036987 -0.000007261 -0.000001355 7 1 -0.000001111 0.000024314 0.000049916 8 6 0.000010023 -0.000005706 -0.000001729 9 1 0.000004875 0.000006624 -0.000038644 10 1 -0.000039029 -0.000019323 -0.000005362 11 6 0.000021865 -0.000984400 0.000104640 12 6 0.000260813 -0.000129402 -0.000085816 13 6 -0.000155841 -0.000016803 0.000134043 14 1 0.000005788 0.000090921 0.000014442 15 1 -0.000048190 -0.000039559 -0.000027788 16 1 0.000039636 -0.000145132 0.000005368 17 6 0.000018243 0.000034734 -0.000040008 18 1 0.000021972 0.000001620 0.000020978 19 6 -0.000011381 -0.000006775 0.000015090 20 1 -0.000012767 0.000001490 -0.000029270 21 8 0.000390521 0.000651555 -0.000065476 22 8 -0.000547052 0.000608220 -0.000093561 23 1 0.000020870 -0.000041007 0.000024972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984400 RMS 0.000187680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611812 RMS 0.000077422 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 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00062 0.00316 0.00365 0.00517 Eigenvalues --- 0.01345 0.01452 0.01500 0.01621 0.02281 Eigenvalues --- 0.02430 0.02539 0.02883 0.03181 0.03548 Eigenvalues --- 0.03635 0.04080 0.04362 0.04662 0.05162 Eigenvalues --- 0.05192 0.05479 0.06818 0.07206 0.07473 Eigenvalues --- 0.07506 0.07960 0.08525 0.09077 0.09595 Eigenvalues --- 0.09721 0.10377 0.10662 0.11010 0.11810 Eigenvalues --- 0.11868 0.12653 0.14569 0.18603 0.18962 Eigenvalues --- 0.23210 0.25510 0.25800 0.25891 0.28654 Eigenvalues --- 0.29219 0.29885 0.30415 0.31510 0.31911 Eigenvalues --- 0.31997 0.32793 0.34015 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38093 0.38793 0.39395 Eigenvalues --- 0.41537 0.41594 0.43840 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.56908 -0.56238 -0.17146 0.16934 0.15391 D81 R17 D5 D57 D11 1 -0.15189 0.12079 0.11737 -0.11637 -0.11538 RFO step: Lambda0=1.168856284D-08 Lambda=-1.60557338D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00944024 RMS(Int)= 0.00005460 Iteration 2 RMS(Cart)= 0.00006989 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66715 0.00001 0.00000 0.00005 0.00006 2.66721 R2 2.05427 0.00001 0.00000 0.00001 0.00001 2.05428 R3 2.61286 0.00000 0.00000 0.00016 0.00016 2.61303 R4 2.05424 -0.00001 0.00000 0.00003 0.00003 2.05427 R5 2.61320 0.00005 0.00000 -0.00009 -0.00009 2.61311 R6 2.07576 0.00000 0.00000 -0.00022 -0.00022 2.07554 R7 2.07625 0.00000 0.00000 0.00004 0.00004 2.07629 R8 2.94356 -0.00002 0.00000 -0.00004 -0.00004 2.94352 R9 2.86204 0.00001 0.00000 0.00019 0.00018 2.86223 R10 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R11 2.07530 0.00000 0.00000 0.00022 0.00022 2.07552 R12 2.86245 0.00001 0.00000 -0.00018 -0.00018 2.86227 R13 2.06636 0.00001 0.00000 0.00017 0.00017 2.06653 R14 2.08747 -0.00003 0.00000 -0.00020 -0.00020 2.08727 R15 2.68102 0.00061 0.00000 0.00384 0.00385 2.68487 R16 2.68735 -0.00060 0.00000 -0.00349 -0.00348 2.68386 R17 2.61430 0.00005 0.00000 -0.00001 -0.00002 2.61428 R18 4.35731 -0.00001 0.00000 -0.00787 -0.00787 4.34944 R19 2.63099 0.00007 0.00000 0.00108 0.00108 2.63207 R20 2.04349 0.00001 0.00000 0.00005 0.00005 2.04354 R21 2.04370 -0.00002 0.00000 -0.00012 -0.00012 2.04358 R22 4.33790 0.00001 0.00000 0.00913 0.00913 4.34703 R23 2.63383 -0.00003 0.00000 -0.00162 -0.00162 2.63220 R24 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R25 2.05781 0.00000 0.00000 -0.00004 -0.00004 2.05778 A1 2.09004 0.00000 0.00000 0.00019 0.00020 2.09024 A2 2.06986 0.00000 0.00000 -0.00083 -0.00085 2.06901 A3 2.09587 -0.00001 0.00000 0.00076 0.00077 2.09664 A4 2.09045 0.00000 0.00000 -0.00022 -0.00021 2.09024 A5 2.06797 -0.00001 0.00000 0.00093 0.00091 2.06888 A6 2.09751 0.00001 0.00000 -0.00081 -0.00080 2.09671 A7 1.83746 0.00001 0.00000 0.00076 0.00075 1.83821 A8 1.93692 -0.00001 0.00000 -0.00027 -0.00025 1.93668 A9 1.92175 0.00000 0.00000 0.00091 0.00093 1.92268 A10 1.90589 -0.00001 0.00000 -0.00032 -0.00029 1.90560 A11 1.88776 -0.00001 0.00000 -0.00174 -0.00171 1.88605 A12 1.96868 0.00002 0.00000 0.00060 0.00052 1.96920 A13 1.90553 -0.00001 0.00000 0.00006 0.00008 1.90562 A14 1.93644 0.00000 0.00000 0.00015 0.00018 1.93662 A15 1.96943 0.00000 0.00000 -0.00017 -0.00025 1.96918 A16 1.83899 0.00000 0.00000 -0.00065 -0.00067 1.83832 A17 1.88431 0.00000 0.00000 0.00156 0.00159 1.88590 A18 1.92370 0.00000 0.00000 -0.00093 -0.00090 1.92279 A19 1.93036 0.00002 0.00000 -0.00027 -0.00027 1.93008 A20 1.91394 -0.00007 0.00000 -0.00202 -0.00202 1.91192 A21 1.91029 0.00009 0.00000 0.00217 0.00217 1.91246 A22 1.91817 0.00009 0.00000 -0.00011 -0.00011 1.91806 A23 1.91820 -0.00016 0.00000 -0.00033 -0.00033 1.91787 A24 1.87197 0.00003 0.00000 0.00059 0.00058 1.87255 A25 1.86589 0.00001 0.00000 0.00224 0.00222 1.86811 A26 1.90216 -0.00007 0.00000 -0.00072 -0.00072 1.90144 A27 2.22143 0.00004 0.00000 -0.00021 -0.00022 2.22121 A28 1.78663 0.00005 0.00000 -0.00172 -0.00170 1.78493 A29 1.54230 -0.00001 0.00000 0.00340 0.00341 1.54571 A30 2.03414 0.00002 0.00000 -0.00141 -0.00140 2.03274 A31 2.22060 -0.00005 0.00000 0.00000 -0.00001 2.22058 A32 1.87087 -0.00001 0.00000 -0.00217 -0.00220 1.86867 A33 1.90030 0.00007 0.00000 0.00130 0.00130 1.90161 A34 1.54970 0.00002 0.00000 -0.00324 -0.00323 1.54648 A35 2.03239 -0.00002 0.00000 0.00030 0.00030 2.03269 A36 1.78150 -0.00002 0.00000 0.00290 0.00292 1.78443 A37 2.10320 -0.00001 0.00000 0.00272 0.00268 2.10588 A38 1.70109 0.00000 0.00000 -0.00241 -0.00240 1.69869 A39 2.07720 0.00001 0.00000 -0.00030 -0.00030 2.07690 A40 1.64890 0.00000 0.00000 -0.00454 -0.00455 1.64435 A41 2.02413 0.00000 0.00000 -0.00044 -0.00042 2.02371 A42 1.73383 0.00000 0.00000 0.00234 0.00234 1.73617 A43 2.10898 -0.00001 0.00000 -0.00269 -0.00272 2.10626 A44 1.69547 0.00001 0.00000 0.00265 0.00266 1.69813 A45 2.07655 0.00000 0.00000 0.00042 0.00043 2.07698 A46 1.63926 0.00000 0.00000 0.00434 0.00433 1.64359 A47 2.02335 0.00001 0.00000 0.00031 0.00033 2.02368 A48 1.73881 0.00000 0.00000 -0.00234 -0.00233 1.73647 A49 1.84711 -0.00018 0.00000 -0.00019 -0.00021 1.84689 A50 1.84485 0.00018 0.00000 0.00246 0.00243 1.84728 D1 -0.00309 0.00000 0.00000 0.00289 0.00289 -0.00020 D2 -2.89653 0.00000 0.00000 0.00345 0.00345 -2.89308 D3 2.88935 0.00001 0.00000 0.00352 0.00352 2.89287 D4 -0.00409 0.00001 0.00000 0.00408 0.00408 -0.00001 D5 0.57730 -0.00001 0.00000 0.00325 0.00323 0.58053 D6 -1.14924 0.00000 0.00000 -0.00296 -0.00295 -1.15219 D7 -2.98518 0.00000 0.00000 -0.00193 -0.00194 -2.98712 D8 -2.81430 0.00000 0.00000 0.00379 0.00378 -2.81052 D9 1.74235 0.00000 0.00000 -0.00241 -0.00240 1.73995 D10 -0.09360 0.00000 0.00000 -0.00139 -0.00139 -0.09499 D11 -0.58448 0.00000 0.00000 0.00317 0.00319 -0.58130 D12 1.15565 0.00000 0.00000 -0.00307 -0.00307 1.15258 D13 2.98933 0.00000 0.00000 -0.00186 -0.00186 2.98748 D14 2.80630 0.00000 0.00000 0.00364 0.00366 2.80996 D15 -1.73675 0.00000 0.00000 -0.00259 -0.00260 -1.73935 D16 0.09693 0.00001 0.00000 -0.00139 -0.00139 0.09555 D17 -2.04760 0.00002 0.00000 0.02745 0.02743 -2.02016 D18 -0.02833 0.00002 0.00000 0.02677 0.02677 -0.00156 D19 2.14027 0.00002 0.00000 0.02554 0.02553 2.16580 D20 -0.02970 0.00002 0.00000 0.02803 0.02803 -0.00166 D21 1.98957 0.00002 0.00000 0.02736 0.02737 2.01694 D22 -2.12502 0.00002 0.00000 0.02613 0.02613 -2.09889 D23 2.06975 0.00002 0.00000 0.02601 0.02600 2.09575 D24 -2.19417 0.00001 0.00000 0.02533 0.02534 -2.16883 D25 -0.02558 0.00001 0.00000 0.02410 0.02410 -0.00147 D26 -2.70491 -0.00001 0.00000 -0.01929 -0.01928 -2.72419 D27 -0.94692 -0.00001 0.00000 -0.01397 -0.01397 -0.96089 D28 0.84540 -0.00001 0.00000 -0.01432 -0.01431 0.83109 D29 1.57908 -0.00002 0.00000 -0.01972 -0.01972 1.55936 D30 -2.94612 -0.00001 0.00000 -0.01440 -0.01441 -2.96053 D31 -1.15380 -0.00002 0.00000 -0.01475 -0.01475 -1.16855 D32 -0.53074 -0.00001 0.00000 -0.01851 -0.01851 -0.54925 D33 1.22725 -0.00001 0.00000 -0.01319 -0.01320 1.21405 D34 3.01957 -0.00001 0.00000 -0.01353 -0.01354 3.00603 D35 0.57011 -0.00001 0.00000 -0.01849 -0.01849 0.55162 D36 -1.19936 -0.00001 0.00000 -0.01339 -0.01338 -1.21274 D37 -2.99118 -0.00002 0.00000 -0.01360 -0.01359 -3.00477 D38 -1.53737 -0.00001 0.00000 -0.01952 -0.01952 -1.55690 D39 2.97635 -0.00001 0.00000 -0.01443 -0.01441 2.96193 D40 1.18453 -0.00001 0.00000 -0.01463 -0.01463 1.16990 D41 2.74568 -0.00002 0.00000 -0.01912 -0.01914 2.72654 D42 0.97621 -0.00001 0.00000 -0.01403 -0.01402 0.96219 D43 -0.81560 -0.00002 0.00000 -0.01423 -0.01424 -0.82984 D44 2.38253 0.00004 0.00000 -0.00545 -0.00546 2.37707 D45 -1.77511 0.00008 0.00000 -0.00717 -0.00716 -1.78227 D46 0.30963 -0.00004 0.00000 -0.00728 -0.00728 0.30235 D47 -2.38856 0.00006 0.00000 0.01160 0.01160 -2.37696 D48 1.77141 0.00008 0.00000 0.01075 0.01075 1.78216 D49 -0.31331 0.00004 0.00000 0.01072 0.01072 -0.30258 D50 1.76882 0.00003 0.00000 0.00417 0.00416 1.77298 D51 -0.01088 0.00003 0.00000 0.01035 0.01035 -0.00054 D52 -1.92561 0.00003 0.00000 0.00745 0.00744 -1.91817 D53 -2.59527 0.00006 0.00000 0.00294 0.00294 -2.59234 D54 1.90821 0.00006 0.00000 0.00912 0.00912 1.91733 D55 -0.00652 0.00006 0.00000 0.00622 0.00622 -0.00030 D56 0.00282 0.00002 0.00000 -0.00215 -0.00216 0.00066 D57 -1.77689 0.00002 0.00000 0.00402 0.00403 -1.77286 D58 2.59157 0.00002 0.00000 0.00112 0.00112 2.59269 D59 1.00572 -0.00002 0.00000 -0.00873 -0.00874 0.99698 D60 -1.11943 -0.00001 0.00000 -0.00723 -0.00722 -1.12665 D61 3.11926 -0.00002 0.00000 -0.00815 -0.00815 3.11111 D62 -0.99275 0.00004 0.00000 -0.00804 -0.00803 -1.00078 D63 -3.11790 0.00004 0.00000 -0.00654 -0.00652 -3.12442 D64 1.12079 0.00004 0.00000 -0.00745 -0.00744 1.11335 D65 -3.03198 0.00002 0.00000 -0.00724 -0.00724 -3.03923 D66 1.12605 0.00003 0.00000 -0.00574 -0.00573 1.12032 D67 -0.91844 0.00002 0.00000 -0.00666 -0.00666 -0.92510 D68 0.19819 -0.00002 0.00000 -0.01010 -0.01010 0.18808 D69 2.16995 -0.00002 0.00000 -0.00866 -0.00868 2.16126 D70 -2.46543 0.00000 0.00000 -0.00601 -0.00602 -2.47145 D71 -0.98746 -0.00002 0.00000 -0.00862 -0.00862 -0.99608 D72 1.13460 -0.00003 0.00000 -0.00717 -0.00718 1.12741 D73 -3.10196 -0.00003 0.00000 -0.00824 -0.00824 -3.11020 D74 3.04731 0.00002 0.00000 -0.00691 -0.00691 3.04040 D75 -1.11382 0.00001 0.00000 -0.00546 -0.00548 -1.11929 D76 0.93281 0.00002 0.00000 -0.00653 -0.00653 0.92627 D77 1.00858 0.00004 0.00000 -0.00672 -0.00672 1.00186 D78 3.13064 0.00003 0.00000 -0.00527 -0.00529 3.12535 D79 -1.10591 0.00003 0.00000 -0.00634 -0.00635 -1.11226 D80 -0.18848 0.00004 0.00000 0.00097 0.00097 -0.18752 D81 2.46726 0.00002 0.00000 0.00370 0.00369 2.47095 D82 -2.16273 0.00003 0.00000 0.00157 0.00158 -2.16115 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.046852 0.001800 NO RMS Displacement 0.009440 0.001200 NO Predicted change in Energy=-8.128070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664625 0.431946 0.076655 2 6 0 0.664005 1.843373 0.076605 3 1 0 0.198125 -0.107848 0.896863 4 1 0 0.196869 2.382815 0.896675 5 6 0 1.994644 0.359217 -2.060891 6 1 0 1.822556 -0.033255 -3.072163 7 1 0 2.992156 -0.002041 -1.775118 8 6 0 1.994807 1.916861 -2.060178 9 1 0 2.991904 2.277667 -1.772418 10 1 0 1.824373 2.310225 -3.071373 11 6 0 -2.699671 1.138113 -1.278930 12 6 0 -0.837706 0.445976 -2.323471 13 6 0 -0.837288 1.829392 -2.323624 14 1 0 -2.998737 1.138699 -0.227060 15 1 0 -0.509431 2.483482 -3.119952 16 1 0 -3.588052 1.137917 -1.935270 17 6 0 0.986389 2.504096 -1.094568 18 1 0 0.848715 3.583009 -1.147057 19 6 0 0.987549 -0.228709 -1.094355 20 1 0 0.850502 -1.307704 -1.146827 21 8 0 -1.900965 2.282225 -1.546635 22 8 0 -1.901429 -0.005799 -1.546056 23 1 0 -0.509883 -0.209015 -3.119040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411427 0.000000 3 H 1.087079 2.167286 0.000000 4 H 2.167284 1.087074 2.490663 0.000000 5 C 2.518599 2.922705 3.491982 4.009256 0.000000 6 H 3.387074 3.844309 4.289232 4.922593 1.098326 7 H 3.005795 3.500673 3.867465 4.543087 1.098728 8 C 2.922399 2.518388 4.008941 3.491801 1.557644 9 H 3.498855 3.004432 4.541029 3.866178 2.181329 10 H 3.844870 3.387354 4.923276 4.289456 2.203747 11 C 3.695236 3.694480 3.831933 3.830468 4.822317 12 C 2.831572 3.157248 3.427859 3.897567 2.845819 13 C 3.157521 2.831108 3.898270 3.427256 3.201607 14 H 3.743256 3.742253 3.610680 3.608671 5.376280 15 H 3.975614 3.464775 4.832228 4.079496 3.450290 16 H 4.757258 4.756606 4.889585 4.888283 5.638143 17 C 2.401896 1.382799 3.377782 2.145483 2.559466 18 H 3.385345 2.134900 4.268876 2.458090 3.541339 19 C 1.382754 2.401947 2.145401 3.377785 1.514625 20 H 2.134910 3.385388 2.458032 4.268848 2.218828 21 O 3.555398 3.067013 4.011148 3.221923 4.374721 22 O 3.067482 3.554422 3.222792 4.009397 3.946856 23 H 3.464501 3.975230 4.079091 4.831464 2.777629 6 7 8 9 10 6 H 0.000000 7 H 1.746787 0.000000 8 C 2.203800 2.181318 0.000000 9 H 2.897770 2.279710 1.098721 0.000000 10 H 2.343481 2.896648 1.098316 1.746846 0.000000 11 C 5.003831 5.826066 4.822336 5.825474 5.005364 12 C 2.804853 3.894772 3.202492 4.280732 3.334883 13 C 3.332347 4.280146 2.845667 3.894547 2.806202 14 H 5.719525 6.291945 5.375997 6.290721 5.720575 15 H 3.431386 4.499723 2.777659 3.757333 2.340730 16 H 5.651447 6.680141 5.638322 6.679923 5.653263 17 C 3.323885 3.281307 1.514647 2.129047 2.155820 18 H 4.210910 4.223906 2.218866 2.586165 2.504970 19 C 2.155728 2.129147 2.559464 3.280112 3.324915 20 H 2.505200 2.585766 3.541393 4.222778 4.212091 21 O 4.642552 5.404878 3.946423 4.898077 4.025388 22 O 4.024652 4.898944 4.375111 5.404643 4.644583 23 H 2.339521 3.756759 3.451667 4.501054 3.434762 11 12 13 14 15 11 C 0.000000 12 C 2.244334 0.000000 13 C 2.244487 1.383416 0.000000 14 H 1.093559 3.089476 3.089417 0.000000 15 H 3.161729 2.212143 1.081417 4.046469 0.000000 16 H 1.104537 2.862496 2.862806 1.807007 3.562573 17 C 3.935345 3.012206 2.300348 4.300943 2.517952 18 H 4.311143 3.750859 2.702238 4.650154 2.635496 19 C 3.936732 2.301626 3.012791 4.302613 3.701347 20 H 4.313143 2.703688 3.751647 4.652688 4.485056 21 O 1.420771 2.259602 1.392902 2.062531 2.110023 22 O 1.420240 1.392832 2.259410 2.062453 3.257503 23 H 3.161634 1.081393 2.212461 4.046514 2.692497 16 17 18 19 20 16 H 0.000000 17 C 4.847549 0.000000 18 H 5.126857 1.088926 0.000000 19 C 4.848807 2.732806 3.814610 0.000000 20 H 5.128690 3.814580 4.890713 1.088928 0.000000 21 O 2.075269 2.930939 3.067970 3.853941 4.540706 22 O 2.074674 3.852649 4.538946 2.932561 3.070417 23 H 3.562396 3.701120 4.484858 2.518340 2.635789 21 22 23 21 O 0.000000 22 O 2.288024 0.000000 23 H 3.257889 2.109971 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 -0.813941 0.706349 1.466472 2 6 0 -0.813094 -0.705078 1.466955 3 1 0 -0.370982 1.246517 2.299386 4 1 0 -0.369323 -1.244145 2.300143 5 6 0 -2.082799 0.778081 -0.707969 6 1 0 -1.882156 1.170218 -1.714096 7 1 0 -3.088074 1.139272 -0.450740 8 6 0 -2.082733 -0.779563 -0.706693 9 1 0 -3.087534 -1.140435 -0.447202 10 1 0 -1.883619 -1.173262 -1.712502 11 6 0 2.587569 0.000266 0.207127 12 6 0 0.755874 0.691710 -0.890065 13 6 0 0.755682 -0.691706 -0.889725 14 1 0 2.856676 0.000110 1.267058 15 1 0 0.450651 -1.346138 -1.694795 16 1 0 3.494212 0.000378 -0.423747 17 6 0 -1.102018 -1.366278 0.287349 18 1 0 -0.962739 -2.445186 0.239181 19 6 0 -1.103621 1.366527 0.286532 20 1 0 -0.965314 2.445526 0.237575 21 8 0 1.796962 -1.144078 -0.082710 22 8 0 1.797043 1.143946 -0.082953 23 1 0 0.450646 1.346358 -1.694852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535152 0.9991133 0.9274679 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1560585722 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002414 -0.000040 0.000825 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586411 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 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 0.000007976 -0.000004562 0.000000653 2 6 -0.000000595 0.000003983 -0.000004285 3 1 0.000001875 -0.000000209 -0.000000053 4 1 0.000002605 0.000000693 0.000000739 5 6 0.000003515 -0.000008427 0.000002740 6 1 0.000001216 -0.000001981 -0.000000740 7 1 -0.000002400 -0.000002355 -0.000001286 8 6 -0.000005759 0.000004807 -0.000000367 9 1 0.000000183 0.000002233 -0.000004153 10 1 -0.000001779 0.000002679 0.000001271 11 6 -0.000002507 0.000187375 0.000011372 12 6 -0.000000872 0.000022328 0.000022478 13 6 0.000021154 0.000013409 -0.000017837 14 1 0.000000495 -0.000019673 0.000003081 15 1 0.000002363 0.000008549 0.000005088 16 1 0.000001998 0.000033119 0.000002348 17 6 0.000011931 -0.000006582 0.000007346 18 1 -0.000002150 -0.000000434 -0.000005071 19 6 -0.000009058 0.000007958 -0.000005842 20 1 -0.000000444 0.000000806 -0.000000170 21 8 -0.000085747 -0.000122820 -0.000017907 22 8 0.000061764 -0.000128921 0.000006343 23 1 -0.000005766 0.000008024 -0.000005746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187375 RMS 0.000034672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117712 RMS 0.000015005 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 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03845 0.00050 0.00217 0.00370 0.00514 Eigenvalues --- 0.01345 0.01450 0.01500 0.01620 0.02292 Eigenvalues --- 0.02438 0.02544 0.02862 0.03183 0.03550 Eigenvalues --- 0.03636 0.04080 0.04362 0.04669 0.05139 Eigenvalues --- 0.05194 0.05474 0.06554 0.07207 0.07461 Eigenvalues --- 0.07507 0.07962 0.08525 0.09052 0.09578 Eigenvalues --- 0.09814 0.10411 0.10663 0.11032 0.11811 Eigenvalues --- 0.11868 0.12663 0.14570 0.18610 0.18931 Eigenvalues --- 0.23294 0.25503 0.25793 0.25893 0.28655 Eigenvalues --- 0.29271 0.29886 0.30415 0.31511 0.31909 Eigenvalues --- 0.31983 0.32794 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38048 0.38793 0.39366 Eigenvalues --- 0.41541 0.41589 0.43841 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.56923 -0.56059 -0.17358 0.17100 0.15429 D81 R17 D5 D57 D11 1 -0.15152 0.12073 0.11705 -0.11661 -0.11502 RFO step: Lambda0=3.953355004D-12 Lambda=-3.62973986D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121196 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61303 0.00000 0.00000 0.00006 0.00006 2.61308 R4 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R5 2.61311 0.00000 0.00000 -0.00007 -0.00007 2.61304 R6 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07551 R7 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R8 2.94352 0.00001 0.00000 0.00004 0.00004 2.94356 R9 2.86223 0.00000 0.00000 0.00002 0.00002 2.86225 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R12 2.86227 -0.00001 0.00000 -0.00004 -0.00004 2.86222 R13 2.06653 0.00000 0.00000 0.00003 0.00003 2.06655 R14 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08725 R15 2.68487 -0.00012 0.00000 -0.00072 -0.00072 2.68415 R16 2.68386 0.00012 0.00000 0.00080 0.00080 2.68466 R17 2.61428 0.00000 0.00000 -0.00004 -0.00004 2.61424 R18 4.34944 0.00000 0.00000 -0.00177 -0.00177 4.34767 R19 2.63207 0.00002 0.00000 0.00011 0.00011 2.63218 R20 2.04354 0.00000 0.00000 0.00003 0.00003 2.04357 R21 2.04358 0.00000 0.00000 -0.00004 -0.00004 2.04354 R22 4.34703 0.00001 0.00000 0.00192 0.00192 4.34895 R23 2.63220 0.00000 0.00000 -0.00016 -0.00016 2.63204 R24 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 A1 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A2 2.06901 0.00000 0.00000 -0.00011 -0.00011 2.06889 A3 2.09664 0.00000 0.00000 0.00008 0.00008 2.09672 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06888 0.00000 0.00000 0.00009 0.00009 2.06898 A6 2.09671 0.00000 0.00000 -0.00007 -0.00007 2.09664 A7 1.83821 0.00000 0.00000 0.00008 0.00008 1.83829 A8 1.93668 0.00000 0.00000 -0.00004 -0.00004 1.93664 A9 1.92268 0.00000 0.00000 0.00011 0.00011 1.92279 A10 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A11 1.88605 0.00000 0.00000 -0.00016 -0.00016 1.88589 A12 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96917 A13 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A14 1.93662 0.00000 0.00000 0.00007 0.00007 1.93669 A15 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A16 1.83832 0.00000 0.00000 -0.00012 -0.00012 1.83819 A17 1.88590 0.00000 0.00000 0.00016 0.00016 1.88605 A18 1.92279 0.00000 0.00000 -0.00012 -0.00012 1.92268 A19 1.93008 0.00000 0.00000 -0.00006 -0.00006 1.93003 A20 1.91192 0.00002 0.00000 0.00040 0.00040 1.91232 A21 1.91246 -0.00002 0.00000 -0.00038 -0.00038 1.91208 A22 1.91806 -0.00003 0.00000 -0.00016 -0.00016 1.91790 A23 1.91787 0.00003 0.00000 0.00013 0.00013 1.91800 A24 1.87255 0.00000 0.00000 0.00007 0.00007 1.87262 A25 1.86811 0.00000 0.00000 0.00041 0.00041 1.86852 A26 1.90144 0.00001 0.00000 0.00019 0.00019 1.90163 A27 2.22121 -0.00001 0.00000 -0.00052 -0.00052 2.22069 A28 1.78493 0.00000 0.00000 -0.00034 -0.00034 1.78459 A29 1.54571 0.00000 0.00000 0.00071 0.00071 1.54642 A30 2.03274 0.00000 0.00000 -0.00015 -0.00015 2.03259 A31 2.22058 0.00001 0.00000 0.00047 0.00047 2.22105 A32 1.86867 0.00000 0.00000 -0.00042 -0.00042 1.86825 A33 1.90161 -0.00001 0.00000 -0.00010 -0.00010 1.90150 A34 1.54648 0.00000 0.00000 -0.00072 -0.00072 1.54576 A35 2.03269 0.00000 0.00000 -0.00002 -0.00002 2.03267 A36 1.78443 0.00001 0.00000 0.00062 0.00062 1.78504 A37 2.10588 0.00000 0.00000 0.00037 0.00037 2.10625 A38 1.69869 0.00000 0.00000 -0.00043 -0.00043 1.69826 A39 2.07690 0.00000 0.00000 0.00006 0.00006 2.07696 A40 1.64435 0.00000 0.00000 -0.00068 -0.00068 1.64366 A41 2.02371 0.00000 0.00000 -0.00006 -0.00006 2.02365 A42 1.73617 0.00000 0.00000 0.00023 0.00023 1.73640 A43 2.10626 0.00000 0.00000 -0.00036 -0.00036 2.10590 A44 1.69813 0.00000 0.00000 0.00056 0.00056 1.69869 A45 2.07698 0.00000 0.00000 -0.00005 -0.00005 2.07693 A46 1.64359 0.00000 0.00000 0.00062 0.00062 1.64421 A47 2.02368 0.00000 0.00000 0.00004 0.00004 2.02371 A48 1.73647 0.00000 0.00000 -0.00031 -0.00031 1.73616 A49 1.84689 0.00004 0.00000 0.00047 0.00047 1.84736 A50 1.84728 -0.00004 0.00000 -0.00014 -0.00014 1.84714 D1 -0.00020 0.00000 0.00000 0.00038 0.00038 0.00018 D2 -2.89308 0.00000 0.00000 0.00029 0.00029 -2.89279 D3 2.89287 0.00000 0.00000 0.00029 0.00029 2.89317 D4 -0.00001 0.00000 0.00000 0.00020 0.00020 0.00020 D5 0.58053 0.00000 0.00000 0.00067 0.00067 0.58120 D6 -1.15219 0.00000 0.00000 -0.00033 -0.00033 -1.15252 D7 -2.98712 0.00000 0.00000 -0.00029 -0.00029 -2.98742 D8 -2.81052 0.00000 0.00000 0.00057 0.00057 -2.80994 D9 1.73995 0.00000 0.00000 -0.00043 -0.00043 1.73952 D10 -0.09499 0.00000 0.00000 -0.00039 -0.00039 -0.09538 D11 -0.58130 0.00000 0.00000 0.00060 0.00060 -0.58070 D12 1.15258 0.00000 0.00000 -0.00039 -0.00039 1.15218 D13 2.98748 0.00000 0.00000 -0.00037 -0.00037 2.98711 D14 2.80996 0.00000 0.00000 0.00050 0.00050 2.81045 D15 -1.73935 0.00000 0.00000 -0.00049 -0.00049 -1.73985 D16 0.09555 0.00000 0.00000 -0.00047 -0.00047 0.09508 D17 -2.02016 0.00000 0.00000 0.00329 0.00329 -2.01688 D18 -0.00156 0.00000 0.00000 0.00318 0.00318 0.00163 D19 2.16580 0.00000 0.00000 0.00308 0.00308 2.16888 D20 -0.00166 0.00000 0.00000 0.00338 0.00338 0.00172 D21 2.01694 0.00000 0.00000 0.00328 0.00328 2.02022 D22 -2.09889 0.00000 0.00000 0.00318 0.00318 -2.09571 D23 2.09575 0.00000 0.00000 0.00319 0.00319 2.09895 D24 -2.16883 0.00000 0.00000 0.00309 0.00309 -2.16574 D25 -0.00147 0.00000 0.00000 0.00299 0.00299 0.00152 D26 -2.72419 0.00000 0.00000 -0.00241 -0.00241 -2.72659 D27 -0.96089 0.00000 0.00000 -0.00143 -0.00143 -0.96232 D28 0.83109 0.00000 0.00000 -0.00146 -0.00146 0.82963 D29 1.55936 0.00000 0.00000 -0.00247 -0.00247 1.55688 D30 -2.96053 0.00000 0.00000 -0.00150 -0.00150 -2.96203 D31 -1.16855 0.00000 0.00000 -0.00152 -0.00152 -1.17007 D32 -0.54925 0.00000 0.00000 -0.00239 -0.00239 -0.55164 D33 1.21405 0.00000 0.00000 -0.00142 -0.00142 1.21263 D34 3.00603 0.00000 0.00000 -0.00144 -0.00144 3.00459 D35 0.55162 0.00000 0.00000 -0.00232 -0.00232 0.54929 D36 -1.21274 0.00000 0.00000 -0.00147 -0.00147 -1.21420 D37 -3.00477 0.00000 0.00000 -0.00136 -0.00136 -3.00613 D38 -1.55690 0.00000 0.00000 -0.00244 -0.00244 -1.55934 D39 2.96193 0.00000 0.00000 -0.00159 -0.00158 2.96035 D40 1.16990 0.00000 0.00000 -0.00148 -0.00148 1.16842 D41 2.72654 0.00000 0.00000 -0.00232 -0.00232 2.72422 D42 0.96219 0.00000 0.00000 -0.00146 -0.00146 0.96073 D43 -0.82984 0.00000 0.00000 -0.00136 -0.00136 -0.83120 D44 2.37707 -0.00001 0.00000 -0.00125 -0.00125 2.37582 D45 -1.78227 -0.00002 0.00000 -0.00117 -0.00117 -1.78344 D46 0.30235 0.00000 0.00000 -0.00106 -0.00106 0.30130 D47 -2.37696 -0.00001 0.00000 0.00128 0.00128 -2.37568 D48 1.78216 -0.00002 0.00000 0.00151 0.00151 1.78367 D49 -0.30258 0.00001 0.00000 0.00158 0.00158 -0.30100 D50 1.77298 0.00000 0.00000 0.00022 0.00022 1.77320 D51 -0.00054 0.00000 0.00000 0.00132 0.00132 0.00078 D52 -1.91817 -0.00001 0.00000 0.00086 0.00086 -1.91731 D53 -2.59234 0.00000 0.00000 0.00011 0.00011 -2.59223 D54 1.91733 0.00000 0.00000 0.00121 0.00121 1.91854 D55 -0.00030 -0.00001 0.00000 0.00074 0.00074 0.00044 D56 0.00066 0.00000 0.00000 -0.00083 -0.00083 -0.00017 D57 -1.77286 0.00000 0.00000 0.00027 0.00027 -1.77259 D58 2.59269 -0.00001 0.00000 -0.00019 -0.00019 2.59250 D59 0.99698 0.00000 0.00000 -0.00115 -0.00115 0.99584 D60 -1.12665 0.00000 0.00000 -0.00100 -0.00100 -1.12765 D61 3.11111 0.00000 0.00000 -0.00112 -0.00112 3.10999 D62 -1.00078 -0.00001 0.00000 -0.00137 -0.00137 -1.00215 D63 -3.12442 -0.00001 0.00000 -0.00121 -0.00121 -3.12563 D64 1.11335 -0.00001 0.00000 -0.00134 -0.00134 1.11201 D65 -3.03923 0.00000 0.00000 -0.00135 -0.00135 -3.04058 D66 1.12032 -0.00001 0.00000 -0.00120 -0.00120 1.11912 D67 -0.92510 0.00000 0.00000 -0.00132 -0.00132 -0.92642 D68 0.18808 -0.00001 0.00000 -0.00147 -0.00147 0.18662 D69 2.16126 0.00000 0.00000 -0.00110 -0.00110 2.16017 D70 -2.47145 0.00000 0.00000 -0.00050 -0.00050 -2.47194 D71 -0.99608 0.00000 0.00000 -0.00111 -0.00111 -0.99719 D72 1.12741 0.00001 0.00000 -0.00094 -0.00094 1.12647 D73 -3.11020 0.00000 0.00000 -0.00111 -0.00111 -3.11132 D74 3.04040 0.00000 0.00000 -0.00125 -0.00125 3.03915 D75 -1.11929 0.00000 0.00000 -0.00108 -0.00108 -1.12037 D76 0.92627 0.00000 0.00000 -0.00125 -0.00125 0.92502 D77 1.00186 0.00000 0.00000 -0.00112 -0.00112 1.00075 D78 3.12535 0.00000 0.00000 -0.00094 -0.00094 3.12441 D79 -1.11226 0.00000 0.00000 -0.00112 -0.00112 -1.11338 D80 -0.18752 0.00000 0.00000 0.00015 0.00015 -0.18736 D81 2.47095 0.00000 0.00000 0.00088 0.00089 2.47184 D82 -2.16115 0.00000 0.00000 0.00038 0.00038 -2.16078 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005534 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-1.814607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663856 0.432238 0.076554 2 6 0 0.664444 1.843670 0.076672 3 1 0 0.196687 -0.107265 0.896570 4 1 0 0.197868 2.383419 0.896866 5 6 0 1.994905 0.358896 -2.060071 6 1 0 1.824647 -0.034524 -3.071271 7 1 0 2.992005 -0.001810 -1.772190 8 6 0 1.994570 1.916558 -2.060801 9 1 0 2.992010 2.277961 -1.774972 10 1 0 1.822498 2.309011 -3.072085 11 6 0 -2.699530 1.137360 -1.278752 12 6 0 -0.837248 0.446495 -2.324133 13 6 0 -0.837631 1.829891 -2.323525 14 1 0 -2.997563 1.136539 -0.226574 15 1 0 -0.509814 2.484996 -3.119008 16 1 0 -3.588586 1.137779 -1.934159 17 6 0 0.987329 2.504354 -1.094340 18 1 0 0.850242 3.583346 -1.146773 19 6 0 0.986440 -0.228429 -1.094578 20 1 0 0.848754 -1.307334 -1.147181 21 8 0 -1.901502 2.281518 -1.546252 22 8 0 -1.901218 -0.006595 -1.547720 23 1 0 -0.509106 -0.207432 -3.120469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411432 0.000000 3 H 1.087077 2.167297 0.000000 4 H 2.167294 1.087079 2.490684 0.000000 5 C 2.518380 2.922388 3.491793 4.008929 0.000000 6 H 3.387345 3.844897 4.289442 4.923309 1.098314 7 H 3.004418 3.498804 3.866161 4.540966 1.098723 8 C 2.922720 2.518598 4.009275 3.491975 1.557663 9 H 3.500734 3.005787 4.543156 3.867437 2.181355 10 H 3.844302 3.387079 4.922588 4.289234 2.203826 11 C 3.694106 3.694912 3.830038 3.831566 4.822260 12 C 2.831398 3.157696 3.427623 3.898458 2.845785 13 C 3.157259 2.831496 3.897615 3.427765 3.202577 14 H 3.740844 3.741963 3.607177 3.609378 5.375051 15 H 3.975291 3.464470 4.831545 4.079017 3.451850 16 H 4.756471 4.757099 4.887888 4.889127 5.638961 17 C 2.401935 1.382761 3.377779 2.145408 2.559460 18 H 3.385373 2.134903 4.268840 2.458023 3.541390 19 C 1.382784 2.401896 2.145475 3.377787 1.514637 20 H 2.134906 3.385352 2.458104 4.268891 2.218862 21 O 3.554490 3.067519 4.009496 3.222819 4.375211 22 O 3.067645 3.555946 3.222715 4.011774 3.946626 23 H 3.464964 3.975670 4.079802 4.832319 2.777633 6 7 8 9 10 6 H 0.000000 7 H 1.746828 0.000000 8 C 2.203780 2.181355 0.000000 9 H 2.896673 2.279773 1.098725 0.000000 10 H 2.343536 2.897822 1.098327 1.746776 0.000000 11 C 5.005459 5.825355 4.822171 5.825876 5.003754 12 C 2.806292 3.894713 3.201503 4.280077 3.332064 13 C 3.335100 4.280796 2.845681 3.894590 2.804672 14 H 5.719912 6.289649 5.375333 6.290895 5.718794 15 H 3.435108 4.501207 2.777564 3.756603 2.339413 16 H 5.654237 6.680499 5.638631 6.680539 5.652122 17 C 3.324945 3.280101 1.514624 2.129146 2.155723 18 H 4.212142 4.222753 2.218809 2.585698 2.505202 19 C 2.155807 2.129038 2.559470 3.281347 3.323873 20 H 2.504902 2.586223 3.541338 4.223979 4.210865 21 O 4.644773 5.404724 3.946813 4.898855 4.024562 22 O 4.025426 4.898371 4.374807 5.405046 4.642390 23 H 2.340667 3.757382 3.450018 4.499484 3.430919 11 12 13 14 15 11 C 0.000000 12 C 2.244597 0.000000 13 C 2.244509 1.383397 0.000000 14 H 1.093573 3.089155 3.089215 0.000000 15 H 3.161887 2.212358 1.081397 4.046407 0.000000 16 H 1.104527 2.863532 2.863281 1.806975 3.563383 17 C 3.936446 3.012682 2.301364 4.301546 2.518152 18 H 4.312905 3.751484 2.703380 4.651799 2.635495 19 C 3.935185 2.300688 3.012347 4.299866 3.701320 20 H 4.310935 2.702541 3.750981 4.649105 4.485039 21 O 1.420389 2.259436 1.392818 2.062493 2.109920 22 O 1.420662 1.392889 2.259596 2.062560 3.257757 23 H 3.162016 1.081410 2.212178 4.046394 2.692428 16 17 18 19 20 16 H 0.000000 17 C 4.848898 0.000000 18 H 5.128739 1.088929 0.000000 19 C 4.847915 2.732783 3.814565 0.000000 20 H 5.127172 3.814571 4.890680 1.088926 0.000000 21 O 2.074817 2.932443 3.070249 3.852799 4.539055 22 O 2.075123 3.854104 4.540811 2.931402 3.068338 23 H 3.563722 3.701121 4.484785 2.518201 2.635799 21 22 23 21 O 0.000000 22 O 2.288114 0.000000 23 H 3.257576 2.109941 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 -0.813101 0.704816 1.467135 2 6 0 -0.813940 -0.706616 1.466373 3 1 0 -0.369357 1.243731 2.300440 4 1 0 -0.370984 -1.246952 2.299179 5 6 0 -2.082806 0.779711 -0.706451 6 1 0 -1.883777 1.173710 -1.712157 7 1 0 -3.087630 1.140435 -0.446836 8 6 0 -2.082724 -0.777952 -0.708124 9 1 0 -3.087957 -1.139334 -0.451011 10 1 0 -1.882018 -1.169824 -1.714343 11 6 0 2.587361 -0.000133 0.207642 12 6 0 0.755697 0.691725 -0.889879 13 6 0 0.755821 -0.691672 -0.890107 14 1 0 2.855336 -0.000008 1.267874 15 1 0 0.450654 -1.346231 -1.694996 16 1 0 3.494704 -0.000326 -0.422205 17 6 0 -1.103492 -1.366527 0.286244 18 1 0 -0.965158 -2.445514 0.237072 19 6 0 -1.102117 1.366255 0.287703 20 1 0 -0.962800 2.445165 0.239699 21 8 0 1.797066 -1.143975 -0.083155 22 8 0 1.797226 1.144139 -0.083231 23 1 0 0.450461 1.346198 -1.694829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534073 0.9990946 0.9274671 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1500482793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000443 0.000007 0.000143 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586497 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 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 -0.000001041 -0.000000236 -0.000001964 2 6 0.000003629 -0.000000139 0.000002079 3 1 0.000001975 -0.000000141 0.000000425 4 1 0.000002036 0.000000199 0.000000139 5 6 -0.000003296 0.000001814 -0.000001660 6 1 -0.000002222 0.000000419 -0.000000538 7 1 0.000001089 0.000000465 -0.000002527 8 6 0.000002955 -0.000000026 -0.000000441 9 1 -0.000000727 -0.000001142 0.000000357 10 1 0.000000500 0.000000106 -0.000001673 11 6 -0.000001411 -0.000095940 0.000000595 12 6 0.000000595 -0.000014968 -0.000007279 13 6 -0.000001065 -0.000009768 0.000008787 14 1 0.000000484 0.000009480 0.000001323 15 1 -0.000001955 -0.000003954 -0.000001920 16 1 0.000000753 -0.000018421 0.000001666 17 6 -0.000005159 0.000000152 -0.000003508 18 1 0.000000001 -0.000000233 0.000000412 19 6 0.000006263 -0.000000238 0.000000863 20 1 -0.000001080 0.000000117 -0.000003033 21 8 0.000029847 0.000068023 0.000008208 22 8 -0.000032756 0.000069542 -0.000004295 23 1 0.000000584 -0.000005108 0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095940 RMS 0.000017789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060427 RMS 0.000007903 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 5 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03815 0.00022 0.00172 0.00358 0.00516 Eigenvalues --- 0.01345 0.01443 0.01500 0.01616 0.02298 Eigenvalues --- 0.02443 0.02548 0.02836 0.03186 0.03552 Eigenvalues --- 0.03638 0.04080 0.04362 0.04679 0.05117 Eigenvalues --- 0.05196 0.05468 0.06393 0.07209 0.07457 Eigenvalues --- 0.07507 0.07963 0.08525 0.09045 0.09568 Eigenvalues --- 0.09934 0.10440 0.10665 0.11071 0.11811 Eigenvalues --- 0.11868 0.12671 0.14570 0.18619 0.18911 Eigenvalues --- 0.23429 0.25495 0.25785 0.25893 0.28654 Eigenvalues --- 0.29296 0.29886 0.30415 0.31511 0.31908 Eigenvalues --- 0.31967 0.32799 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38040 0.38793 0.39362 Eigenvalues --- 0.41542 0.41592 0.43842 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 0.56723 0.56148 0.17429 -0.17286 -0.15447 D81 R17 D5 D57 D11 1 0.15274 -0.12062 -0.11638 0.11596 0.11496 RFO step: Lambda0=1.401133029D-11 Lambda=-8.51832044D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077793 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61304 0.00000 0.00000 0.00003 0.00003 2.61307 R6 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R9 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R12 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R13 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 R14 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R15 2.68415 0.00006 0.00000 0.00019 0.00019 2.68434 R16 2.68466 -0.00006 0.00000 -0.00022 -0.00022 2.68445 R17 2.61424 0.00000 0.00000 0.00001 0.00001 2.61426 R18 4.34767 0.00000 0.00000 0.00088 0.00088 4.34855 R19 2.63218 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R20 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R21 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R22 4.34895 0.00000 0.00000 -0.00090 -0.00090 4.34804 R23 2.63204 0.00001 0.00000 0.00010 0.00010 2.63215 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A2 2.06889 0.00000 0.00000 0.00006 0.00006 2.06895 A3 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09666 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06898 0.00000 0.00000 -0.00006 -0.00006 2.06892 A6 2.09664 0.00000 0.00000 0.00005 0.00005 2.09669 A7 1.83829 0.00000 0.00000 -0.00006 -0.00006 1.83823 A8 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A9 1.92279 0.00000 0.00000 -0.00007 -0.00007 1.92272 A10 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A11 1.88589 0.00000 0.00000 0.00010 0.00010 1.88600 A12 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A13 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A14 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93666 A15 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A16 1.83819 0.00000 0.00000 0.00007 0.00007 1.83826 A17 1.88605 0.00000 0.00000 -0.00011 -0.00011 1.88594 A18 1.92268 0.00000 0.00000 0.00008 0.00008 1.92275 A19 1.93003 0.00000 0.00000 0.00003 0.00003 1.93006 A20 1.91232 -0.00001 0.00000 -0.00009 -0.00009 1.91223 A21 1.91208 0.00001 0.00000 0.00010 0.00010 1.91218 A22 1.91790 0.00002 0.00000 0.00004 0.00004 1.91794 A23 1.91800 -0.00002 0.00000 -0.00006 -0.00006 1.91795 A24 1.87262 0.00000 0.00000 -0.00003 -0.00003 1.87259 A25 1.86852 0.00000 0.00000 -0.00020 -0.00020 1.86832 A26 1.90163 -0.00001 0.00000 -0.00006 -0.00006 1.90157 A27 2.22069 0.00001 0.00000 0.00021 0.00021 2.22090 A28 1.78459 0.00001 0.00000 0.00025 0.00025 1.78484 A29 1.54642 0.00000 0.00000 -0.00040 -0.00040 1.54602 A30 2.03259 0.00000 0.00000 0.00008 0.00008 2.03267 A31 2.22105 0.00000 0.00000 -0.00018 -0.00018 2.22087 A32 1.86825 0.00000 0.00000 0.00020 0.00020 1.86845 A33 1.90150 0.00000 0.00000 0.00003 0.00003 1.90153 A34 1.54576 0.00000 0.00000 0.00038 0.00038 1.54614 A35 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A36 1.78504 0.00000 0.00000 -0.00029 -0.00029 1.78475 A37 2.10625 0.00000 0.00000 -0.00023 -0.00023 2.10603 A38 1.69826 0.00000 0.00000 0.00026 0.00026 1.69852 A39 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A40 1.64366 0.00000 0.00000 0.00038 0.00038 1.64404 A41 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A42 1.73640 0.00000 0.00000 -0.00018 -0.00018 1.73622 A43 2.10590 0.00000 0.00000 0.00022 0.00022 2.10612 A44 1.69869 0.00000 0.00000 -0.00028 -0.00028 1.69842 A45 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A46 1.64421 0.00000 0.00000 -0.00037 -0.00037 1.64384 A47 2.02371 0.00000 0.00000 -0.00004 -0.00004 2.02368 A48 1.73616 0.00000 0.00000 0.00017 0.00017 1.73633 A49 1.84736 -0.00002 0.00000 -0.00016 -0.00016 1.84720 A50 1.84714 0.00002 0.00000 0.00002 0.00002 1.84716 D1 0.00018 0.00000 0.00000 -0.00024 -0.00024 -0.00006 D2 -2.89279 0.00000 0.00000 -0.00023 -0.00023 -2.89302 D3 2.89317 0.00000 0.00000 -0.00024 -0.00024 2.89293 D4 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D5 0.58120 0.00000 0.00000 -0.00034 -0.00034 0.58087 D6 -1.15252 0.00000 0.00000 0.00022 0.00022 -1.15230 D7 -2.98742 0.00000 0.00000 0.00019 0.00019 -2.98723 D8 -2.80994 0.00000 0.00000 -0.00033 -0.00033 -2.81027 D9 1.73952 0.00000 0.00000 0.00023 0.00023 1.73975 D10 -0.09538 0.00000 0.00000 0.00020 0.00020 -0.09518 D11 -0.58070 0.00000 0.00000 -0.00032 -0.00032 -0.58102 D12 1.15218 0.00000 0.00000 0.00023 0.00023 1.15242 D13 2.98711 0.00000 0.00000 0.00018 0.00018 2.98729 D14 2.81045 0.00000 0.00000 -0.00031 -0.00031 2.81014 D15 -1.73985 0.00000 0.00000 0.00024 0.00024 -1.73960 D16 0.09508 0.00000 0.00000 0.00019 0.00019 0.09527 D17 -2.01688 0.00000 0.00000 -0.00214 -0.00214 -2.01901 D18 0.00163 0.00000 0.00000 -0.00208 -0.00208 -0.00045 D19 2.16888 0.00000 0.00000 -0.00200 -0.00200 2.16688 D20 0.00172 0.00000 0.00000 -0.00219 -0.00219 -0.00048 D21 2.02022 0.00000 0.00000 -0.00214 -0.00214 2.01809 D22 -2.09571 0.00000 0.00000 -0.00205 -0.00205 -2.09776 D23 2.09895 0.00000 0.00000 -0.00206 -0.00206 2.09688 D24 -2.16574 0.00000 0.00000 -0.00201 -0.00201 -2.16774 D25 0.00152 0.00000 0.00000 -0.00192 -0.00192 -0.00041 D26 -2.72659 0.00000 0.00000 0.00152 0.00152 -2.72508 D27 -0.96232 0.00000 0.00000 0.00101 0.00101 -0.96131 D28 0.82963 0.00000 0.00000 0.00100 0.00100 0.83063 D29 1.55688 0.00000 0.00000 0.00157 0.00157 1.55845 D30 -2.96203 0.00000 0.00000 0.00105 0.00105 -2.96097 D31 -1.17007 0.00000 0.00000 0.00105 0.00105 -1.16903 D32 -0.55164 0.00000 0.00000 0.00150 0.00150 -0.55014 D33 1.21263 0.00000 0.00000 0.00099 0.00099 1.21362 D34 3.00459 0.00000 0.00000 0.00098 0.00098 3.00557 D35 0.54929 0.00000 0.00000 0.00149 0.00149 0.55078 D36 -1.21420 0.00000 0.00000 0.00099 0.00099 -1.21321 D37 -3.00613 0.00000 0.00000 0.00099 0.00099 -3.00514 D38 -1.55934 0.00000 0.00000 0.00157 0.00157 -1.55777 D39 2.96035 0.00000 0.00000 0.00108 0.00108 2.96143 D40 1.16842 0.00000 0.00000 0.00107 0.00107 1.16949 D41 2.72422 0.00000 0.00000 0.00151 0.00151 2.72574 D42 0.96073 0.00000 0.00000 0.00102 0.00102 0.96175 D43 -0.83120 0.00000 0.00000 0.00101 0.00101 -0.83019 D44 2.37582 0.00000 0.00000 0.00044 0.00044 2.37626 D45 -1.78344 0.00001 0.00000 0.00045 0.00045 -1.78299 D46 0.30130 0.00000 0.00000 0.00039 0.00039 0.30168 D47 -2.37568 0.00000 0.00000 -0.00065 -0.00065 -2.37633 D48 1.78367 0.00001 0.00000 -0.00072 -0.00072 1.78295 D49 -0.30100 0.00000 0.00000 -0.00072 -0.00072 -0.30172 D50 1.77320 0.00000 0.00000 -0.00031 -0.00031 1.77289 D51 0.00078 0.00000 0.00000 -0.00090 -0.00090 -0.00012 D52 -1.91731 0.00000 0.00000 -0.00068 -0.00068 -1.91799 D53 -2.59223 0.00000 0.00000 -0.00015 -0.00015 -2.59237 D54 1.91854 0.00000 0.00000 -0.00074 -0.00074 1.91780 D55 0.00044 0.00000 0.00000 -0.00051 -0.00051 -0.00007 D56 -0.00017 0.00000 0.00000 0.00030 0.00030 0.00013 D57 -1.77259 0.00000 0.00000 -0.00029 -0.00029 -1.77288 D58 2.59250 0.00000 0.00000 -0.00006 -0.00006 2.59244 D59 0.99584 0.00000 0.00000 0.00078 0.00078 0.99661 D60 -1.12765 0.00000 0.00000 0.00067 0.00067 -1.12698 D61 3.10999 0.00000 0.00000 0.00076 0.00076 3.11075 D62 -1.00215 0.00000 0.00000 0.00081 0.00081 -1.00133 D63 -3.12563 0.00000 0.00000 0.00070 0.00070 -3.12493 D64 1.11201 0.00000 0.00000 0.00080 0.00080 1.11280 D65 -3.04058 0.00000 0.00000 0.00081 0.00081 -3.03977 D66 1.11912 0.00000 0.00000 0.00070 0.00070 1.11982 D67 -0.92642 0.00000 0.00000 0.00079 0.00079 -0.92564 D68 0.18662 0.00000 0.00000 0.00076 0.00076 0.18738 D69 2.16017 0.00000 0.00000 0.00063 0.00063 2.16080 D70 -2.47194 0.00000 0.00000 0.00032 0.00032 -2.47162 D71 -0.99719 0.00000 0.00000 0.00077 0.00077 -0.99642 D72 1.12647 0.00000 0.00000 0.00066 0.00066 1.12713 D73 -3.11132 0.00000 0.00000 0.00075 0.00075 -3.11056 D74 3.03915 0.00000 0.00000 0.00079 0.00079 3.03993 D75 -1.12037 0.00000 0.00000 0.00067 0.00067 -1.11970 D76 0.92502 0.00000 0.00000 0.00077 0.00077 0.92579 D77 1.00075 0.00000 0.00000 0.00075 0.00075 1.00150 D78 3.12441 0.00000 0.00000 0.00064 0.00064 3.12505 D79 -1.11338 0.00000 0.00000 0.00073 0.00073 -1.11265 D80 -0.18736 0.00000 0.00000 0.00008 0.00008 -0.18728 D81 2.47184 0.00000 0.00000 -0.00029 -0.00029 2.47154 D82 -2.16078 0.00000 0.00000 -0.00002 -0.00002 -2.16079 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003614 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-4.258418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664360 0.432072 0.076633 2 6 0 0.664178 1.843504 0.076655 3 1 0 0.197626 -0.107623 0.896772 4 1 0 0.197258 2.383056 0.896780 5 6 0 1.994703 0.359112 -2.060607 6 1 0 1.823239 -0.033660 -3.071865 7 1 0 2.992047 -0.002017 -1.774102 8 6 0 1.994753 1.916771 -2.060359 9 1 0 2.991986 2.277738 -1.773263 10 1 0 1.823772 2.309868 -3.071568 11 6 0 -2.699635 1.137893 -1.278862 12 6 0 -0.837502 0.446107 -2.323686 13 6 0 -0.837435 1.829511 -2.323689 14 1 0 -2.998155 1.137896 -0.226828 15 1 0 -0.509521 2.484006 -3.119646 16 1 0 -3.588366 1.137900 -1.934714 17 6 0 0.986784 2.504221 -1.094433 18 1 0 0.849287 3.583155 -1.146945 19 6 0 0.987087 -0.228567 -1.094458 20 1 0 0.849800 -1.307528 -1.146976 21 8 0 -1.901312 2.281878 -1.546755 22 8 0 -1.901343 -0.006201 -1.546699 23 1 0 -0.509555 -0.208451 -3.119574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 H 1.087078 2.167293 0.000000 4 H 2.167295 1.087077 2.490679 0.000000 5 C 2.518518 2.922603 3.491908 4.009152 0.000000 6 H 3.387174 3.844522 4.289308 4.922853 1.098323 7 H 3.005292 3.500032 3.866977 4.542360 1.098724 8 C 2.922501 2.518457 4.009047 3.491859 1.557659 9 H 3.499492 3.004904 4.541749 3.866618 2.181345 10 H 3.844675 3.387250 4.923041 4.289369 2.203794 11 C 3.694863 3.694665 3.831294 3.830905 4.822285 12 C 2.831487 3.157435 3.427747 3.897935 2.845727 13 C 3.157495 2.831375 3.898102 3.427597 3.201920 14 H 3.742232 3.742014 3.609267 3.608820 5.375675 15 H 3.975504 3.464701 4.831998 4.079388 3.450779 16 H 4.757036 4.756849 4.889005 4.888631 5.638530 17 C 2.401907 1.382776 3.377779 2.145452 2.559470 18 H 3.385361 2.134911 4.268873 2.458087 3.541357 19 C 1.382769 2.401928 2.145430 3.377786 1.514629 20 H 2.134904 3.385370 2.458050 4.268859 2.218832 21 O 3.555256 3.067469 4.010745 3.222591 4.374929 22 O 3.067593 3.555079 3.222810 4.010394 3.946736 23 H 3.464691 3.975430 4.079375 4.831831 2.777561 6 7 8 9 10 6 H 0.000000 7 H 1.746798 0.000000 8 C 2.203802 2.181349 0.000000 9 H 2.897395 2.279755 1.098724 0.000000 10 H 2.343529 2.897084 1.098319 1.746812 0.000000 11 C 5.004376 5.825796 4.822309 5.825653 5.004850 12 C 2.805261 3.894650 3.202165 4.280516 3.333963 13 C 3.333221 4.280359 2.845742 3.894656 2.805724 14 H 5.719495 6.290944 5.375650 6.290667 5.719881 15 H 3.432593 4.500197 2.777631 3.757106 2.340276 16 H 5.652534 6.680348 5.638586 6.680295 5.653068 17 C 3.324264 3.280892 1.514632 2.129070 2.155779 18 H 4.211324 4.223530 2.218841 2.586029 2.505006 19 C 2.155755 2.129109 2.559459 3.280543 3.324554 20 H 2.505099 2.585898 3.541368 4.223190 4.211678 21 O 4.643270 5.404889 3.946697 4.898539 4.025181 22 O 4.024847 4.898673 4.375069 5.404848 4.643908 23 H 2.339819 3.756877 3.451096 4.500497 3.433460 11 12 13 14 15 11 C 0.000000 12 C 2.244496 0.000000 13 C 2.244501 1.383404 0.000000 14 H 1.093568 3.089305 3.089315 0.000000 15 H 3.161820 2.212274 1.081406 4.046444 0.000000 16 H 1.104529 2.863064 2.863084 1.806992 3.563054 17 C 3.935804 3.012460 2.300886 4.301084 2.518099 18 H 4.311793 3.751139 2.702781 4.650668 2.635534 19 C 3.936132 2.301154 3.012570 4.301414 3.701253 20 H 4.312304 2.703122 3.751324 4.651186 4.484965 21 O 1.420489 2.259507 1.392873 2.062515 2.109958 22 O 1.420548 1.392856 2.259524 2.062526 3.257677 23 H 3.161852 1.081403 2.212290 4.046450 2.692456 16 17 18 19 20 16 H 0.000000 17 C 4.848186 0.000000 18 H 5.127633 1.088927 0.000000 19 C 4.848509 2.732788 3.814573 0.000000 20 H 5.128155 3.814571 4.890683 1.088927 0.000000 21 O 2.074934 2.931745 3.069033 3.853538 4.540075 22 O 2.074987 3.853315 4.539740 2.932064 3.069531 23 H 3.563093 3.701190 4.484862 2.518221 2.635709 21 22 23 21 O 0.000000 22 O 2.288079 0.000000 23 H 3.257681 2.109956 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 -0.813693 0.705793 1.466718 2 6 0 -0.813496 -0.705639 1.466770 3 1 0 -0.370471 1.245507 2.299785 4 1 0 -0.370076 -1.245171 2.299849 5 6 0 -2.082732 0.778700 -0.707485 6 1 0 -1.882589 1.171456 -1.713466 7 1 0 -3.087822 1.139823 -0.449459 8 6 0 -2.082772 -0.778959 -0.707210 9 1 0 -3.087761 -1.139933 -0.448578 10 1 0 -1.883104 -1.172072 -1.713142 11 6 0 2.587490 -0.000013 0.207429 12 6 0 0.755809 0.691733 -0.889930 13 6 0 0.755757 -0.691671 -0.889909 14 1 0 2.855978 0.000005 1.267525 15 1 0 0.450614 -1.346184 -1.694857 16 1 0 3.494509 -0.000022 -0.422889 17 6 0 -1.102668 -1.366380 0.286994 18 1 0 -0.963721 -2.445314 0.238433 19 6 0 -1.103000 1.366408 0.286912 20 1 0 -0.964287 2.445369 0.238300 21 8 0 1.797119 -1.144013 -0.083033 22 8 0 1.797123 1.144066 -0.083017 23 1 0 0.450616 1.346273 -1.694832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534466 0.9990807 0.9274498 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1496673058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000005 -0.000083 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586534 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0093 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 0.000001566 -0.000000510 -0.000000559 2 6 0.000001017 -0.000000157 0.000000125 3 1 0.000001668 -0.000000120 0.000000142 4 1 0.000002023 0.000000168 0.000000232 5 6 -0.000000673 -0.000000801 -0.000000789 6 1 -0.000000055 -0.000000411 -0.000000838 7 1 -0.000000082 0.000000291 -0.000000823 8 6 0.000000404 0.000000632 -0.000000502 9 1 -0.000000129 0.000000224 -0.000002375 10 1 -0.000001648 0.000000047 -0.000000935 11 6 0.000000385 -0.000016195 0.000000829 12 6 0.000000691 -0.000002402 0.000001709 13 6 -0.000000284 -0.000002461 0.000001922 14 1 0.000001411 0.000001281 0.000001651 15 1 -0.000000672 -0.000000392 0.000000322 16 1 -0.000001095 -0.000003175 0.000002969 17 6 0.000000025 -0.000000575 -0.000000521 18 1 0.000000243 -0.000000036 -0.000000326 19 6 -0.000000584 0.000001507 -0.000001905 20 1 -0.000000854 0.000000169 -0.000001302 21 8 0.000002972 0.000011691 0.000000853 22 8 -0.000005833 0.000012155 -0.000000978 23 1 -0.000000492 -0.000000927 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016195 RMS 0.000003127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010646 RMS 0.000001412 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 5 6 7 8 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 0.00057 0.00171 0.00308 0.00519 Eigenvalues --- 0.01345 0.01434 0.01500 0.01612 0.02300 Eigenvalues --- 0.02444 0.02550 0.02813 0.03188 0.03552 Eigenvalues --- 0.03637 0.04080 0.04362 0.04688 0.05100 Eigenvalues --- 0.05199 0.05465 0.06294 0.07210 0.07456 Eigenvalues --- 0.07507 0.07963 0.08525 0.09042 0.09563 Eigenvalues --- 0.10040 0.10451 0.10666 0.11123 0.11811 Eigenvalues --- 0.11868 0.12676 0.14570 0.18627 0.18900 Eigenvalues --- 0.23559 0.25495 0.25789 0.25893 0.28655 Eigenvalues --- 0.29312 0.29887 0.30415 0.31511 0.31908 Eigenvalues --- 0.31962 0.32804 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38036 0.38793 0.39361 Eigenvalues --- 0.41543 0.41594 0.43843 Eigenvectors required to have negative eigenvalues: R18 R22 D58 D53 D70 1 -0.56684 -0.56095 -0.17518 0.17360 0.15477 D81 R17 D5 D57 D11 1 -0.15297 0.12057 0.11638 -0.11573 -0.11490 RFO step: Lambda0=1.262969590D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023567 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61306 0.00000 0.00000 0.00002 0.00002 2.61307 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61305 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R9 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R13 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R14 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R15 2.68434 0.00001 0.00000 0.00012 0.00012 2.68446 R16 2.68445 -0.00001 0.00000 -0.00010 -0.00010 2.68434 R17 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R18 4.34855 0.00000 0.00000 -0.00042 -0.00042 4.34813 R19 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R22 4.34804 0.00000 0.00000 0.00047 0.00047 4.34851 R23 2.63215 0.00000 0.00000 -0.00005 -0.00005 2.63210 R24 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A2 2.06895 0.00000 0.00000 -0.00004 -0.00004 2.06892 A3 2.09666 0.00000 0.00000 0.00002 0.00002 2.09669 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 A6 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09667 A7 1.83823 0.00000 0.00000 0.00002 0.00002 1.83826 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.92272 0.00000 0.00000 0.00003 0.00003 1.92275 A10 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A11 1.88600 0.00000 0.00000 -0.00005 -0.00005 1.88595 A12 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A15 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A16 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 A17 1.88594 0.00000 0.00000 0.00004 0.00004 1.88599 A18 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A19 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A20 1.91223 0.00000 0.00000 -0.00006 -0.00006 1.91217 A21 1.91218 0.00000 0.00000 0.00005 0.00005 1.91223 A22 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A23 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A24 1.87259 0.00000 0.00000 0.00003 0.00003 1.87262 A25 1.86832 0.00000 0.00000 0.00012 0.00012 1.86843 A26 1.90157 0.00000 0.00000 -0.00003 -0.00003 1.90153 A27 2.22090 0.00000 0.00000 -0.00004 -0.00004 2.22086 A28 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A29 1.54602 0.00000 0.00000 0.00011 0.00011 1.54613 A30 2.03267 0.00000 0.00000 -0.00005 -0.00005 2.03262 A31 2.22087 0.00000 0.00000 0.00004 0.00004 2.22091 A32 1.86845 0.00000 0.00000 -0.00012 -0.00012 1.86833 A33 1.90153 0.00000 0.00000 0.00006 0.00006 1.90159 A34 1.54614 0.00000 0.00000 -0.00015 -0.00015 1.54599 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A36 1.78475 0.00000 0.00000 0.00010 0.00010 1.78485 A37 2.10603 0.00000 0.00000 0.00007 0.00007 2.10610 A38 1.69852 0.00000 0.00000 -0.00006 -0.00006 1.69846 A39 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A40 1.64404 0.00000 0.00000 -0.00017 -0.00017 1.64387 A41 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A42 1.73622 0.00000 0.00000 0.00004 0.00004 1.73627 A43 2.10612 0.00000 0.00000 -0.00008 -0.00008 2.10604 A44 1.69842 0.00000 0.00000 0.00011 0.00011 1.69853 A45 2.07695 0.00000 0.00000 0.00000 0.00000 2.07694 A46 1.64384 0.00000 0.00000 0.00016 0.00016 1.64400 A47 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A48 1.73633 0.00000 0.00000 -0.00007 -0.00007 1.73625 A49 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A50 1.84716 0.00000 0.00000 0.00011 0.00011 1.84727 D1 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D2 -2.89302 0.00000 0.00000 0.00004 0.00004 -2.89299 D3 2.89293 0.00000 0.00000 0.00006 0.00006 2.89299 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 0.58087 0.00000 0.00000 0.00017 0.00017 0.58104 D6 -1.15230 0.00000 0.00000 -0.00007 -0.00007 -1.15236 D7 -2.98723 0.00000 0.00000 -0.00005 -0.00005 -2.98727 D8 -2.81027 0.00000 0.00000 0.00014 0.00014 -2.81014 D9 1.73975 0.00000 0.00000 -0.00010 -0.00010 1.73965 D10 -0.09518 0.00000 0.00000 -0.00008 -0.00008 -0.09526 D11 -0.58102 0.00000 0.00000 0.00013 0.00013 -0.58089 D12 1.15242 0.00000 0.00000 -0.00009 -0.00009 1.15232 D13 2.98729 0.00000 0.00000 -0.00008 -0.00008 2.98721 D14 2.81014 0.00000 0.00000 0.00008 0.00008 2.81022 D15 -1.73960 0.00000 0.00000 -0.00015 -0.00015 -1.73975 D16 0.09527 0.00000 0.00000 -0.00013 -0.00013 0.09513 D17 -2.01901 0.00000 0.00000 0.00070 0.00070 -2.01832 D18 -0.00045 0.00000 0.00000 0.00068 0.00068 0.00022 D19 2.16688 0.00000 0.00000 0.00065 0.00065 2.16753 D20 -0.00048 0.00000 0.00000 0.00072 0.00072 0.00024 D21 2.01809 0.00000 0.00000 0.00070 0.00070 2.01878 D22 -2.09776 0.00000 0.00000 0.00067 0.00067 -2.09710 D23 2.09688 0.00000 0.00000 0.00066 0.00066 2.09754 D24 -2.16774 0.00000 0.00000 0.00064 0.00064 -2.16711 D25 -0.00041 0.00000 0.00000 0.00061 0.00061 0.00020 D26 -2.72508 0.00000 0.00000 -0.00053 -0.00053 -2.72560 D27 -0.96131 0.00000 0.00000 -0.00032 -0.00032 -0.96163 D28 0.83063 0.00000 0.00000 -0.00032 -0.00032 0.83031 D29 1.55845 0.00000 0.00000 -0.00054 -0.00054 1.55790 D30 -2.96097 0.00000 0.00000 -0.00033 -0.00033 -2.96131 D31 -1.16903 0.00000 0.00000 -0.00033 -0.00033 -1.16936 D32 -0.55014 0.00000 0.00000 -0.00050 -0.00050 -0.55065 D33 1.21362 0.00000 0.00000 -0.00029 -0.00029 1.21333 D34 3.00557 0.00000 0.00000 -0.00029 -0.00029 3.00527 D35 0.55078 0.00000 0.00000 -0.00047 -0.00047 0.55031 D36 -1.21321 0.00000 0.00000 -0.00030 -0.00030 -1.21351 D37 -3.00514 0.00000 0.00000 -0.00026 -0.00026 -3.00541 D38 -1.55777 0.00000 0.00000 -0.00050 -0.00050 -1.55826 D39 2.96143 0.00000 0.00000 -0.00033 -0.00033 2.96110 D40 1.16949 0.00000 0.00000 -0.00029 -0.00029 1.16920 D41 2.72574 0.00000 0.00000 -0.00048 -0.00048 2.72525 D42 0.96175 0.00000 0.00000 -0.00032 -0.00032 0.96143 D43 -0.83019 0.00000 0.00000 -0.00028 -0.00028 -0.83046 D44 2.37626 0.00000 0.00000 -0.00042 -0.00042 2.37584 D45 -1.78299 0.00000 0.00000 -0.00049 -0.00049 -1.78347 D46 0.30168 0.00000 0.00000 -0.00047 -0.00047 0.30122 D47 -2.37633 0.00000 0.00000 0.00053 0.00053 -2.37580 D48 1.78295 0.00000 0.00000 0.00053 0.00053 1.78348 D49 -0.30172 0.00000 0.00000 0.00050 0.00050 -0.30122 D50 1.77289 0.00000 0.00000 -0.00016 -0.00016 1.77273 D51 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D52 -1.91799 0.00000 0.00000 0.00005 0.00005 -1.91794 D53 -2.59237 0.00000 0.00000 -0.00013 -0.00013 -2.59250 D54 1.91780 0.00000 0.00000 0.00016 0.00016 1.91796 D55 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D56 0.00013 0.00000 0.00000 -0.00038 -0.00038 -0.00025 D57 -1.77288 0.00000 0.00000 -0.00010 -0.00010 -1.77298 D58 2.59244 0.00000 0.00000 -0.00018 -0.00018 2.59226 D59 0.99661 0.00000 0.00000 -0.00010 -0.00010 0.99651 D60 -1.12698 0.00000 0.00000 -0.00007 -0.00007 -1.12705 D61 3.11075 0.00000 0.00000 -0.00009 -0.00009 3.11066 D62 -1.00133 0.00000 0.00000 -0.00011 -0.00011 -1.00144 D63 -3.12493 0.00000 0.00000 -0.00007 -0.00007 -3.12500 D64 1.11280 0.00000 0.00000 -0.00010 -0.00010 1.11271 D65 -3.03977 0.00000 0.00000 -0.00008 -0.00008 -3.03985 D66 1.11982 0.00000 0.00000 -0.00005 -0.00005 1.11977 D67 -0.92564 0.00000 0.00000 -0.00007 -0.00007 -0.92571 D68 0.18738 0.00000 0.00000 -0.00035 -0.00035 0.18703 D69 2.16080 0.00000 0.00000 -0.00023 -0.00023 2.16056 D70 -2.47162 0.00000 0.00000 -0.00013 -0.00013 -2.47175 D71 -0.99642 0.00000 0.00000 -0.00009 -0.00009 -0.99651 D72 1.12713 0.00000 0.00000 -0.00006 -0.00006 1.12707 D73 -3.11056 0.00000 0.00000 -0.00009 -0.00009 -3.11065 D74 3.03993 0.00000 0.00000 -0.00005 -0.00005 3.03988 D75 -1.11970 0.00000 0.00000 -0.00002 -0.00002 -1.11972 D76 0.92579 0.00000 0.00000 -0.00005 -0.00005 0.92574 D77 1.00150 0.00000 0.00000 -0.00002 -0.00002 1.00148 D78 3.12505 0.00000 0.00000 0.00001 0.00001 3.12506 D79 -1.11265 0.00000 0.00000 -0.00002 -0.00002 -1.11267 D80 -0.18728 0.00000 0.00000 0.00025 0.00025 -0.18703 D81 2.47154 0.00000 0.00000 0.00044 0.00044 2.47198 D82 -2.16079 0.00000 0.00000 0.00031 0.00031 -2.16048 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-4.787442D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,19) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5577 -DE/DX = 0.0 ! ! R9 R(5,19) 1.5146 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0983 -DE/DX = 0.0 ! ! R12 R(8,17) 1.5146 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1045 -DE/DX = 0.0 ! ! R15 R(11,21) 1.4205 -DE/DX = 0.0 ! ! R16 R(11,22) 1.4205 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3834 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3012 -DE/DX = 0.0 ! ! R19 R(12,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0814 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R22 R(13,17) 2.3009 -DE/DX = 0.0 ! ! R23 R(13,21) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0889 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7619 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.5424 -DE/DX = 0.0 ! ! A3 A(3,1,19) 120.13 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7621 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.5402 -DE/DX = 0.0 ! ! A6 A(4,2,17) 120.1316 -DE/DX = 0.0 ! ! A7 A(6,5,7) 105.3231 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.9629 -DE/DX = 0.0 ! ! A9 A(6,5,19) 110.1637 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.1844 -DE/DX = 0.0 ! ! A11 A(7,5,19) 108.0598 -DE/DX = 0.0 ! ! A12 A(8,5,19) 112.8252 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.1841 -DE/DX = 0.0 ! ! A14 A(5,8,10) 110.9625 -DE/DX = 0.0 ! ! A15 A(5,8,17) 112.8258 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.3245 -DE/DX = 0.0 ! ! A17 A(9,8,17) 108.0566 -DE/DX = 0.0 ! ! A18 A(10,8,17) 110.1656 -DE/DX = 0.0 ! ! A19 A(14,11,16) 110.5844 -DE/DX = 0.0 ! ! A20 A(14,11,21) 109.5629 -DE/DX = 0.0 ! ! A21 A(14,11,22) 109.5597 -DE/DX = 0.0 ! ! A22 A(16,11,21) 109.89 -DE/DX = 0.0 ! ! A23 A(16,11,22) 109.8902 -DE/DX = 0.0 ! ! A24 A(21,11,22) 107.2915 -DE/DX = 0.0 ! ! A25 A(13,12,19) 107.0468 -DE/DX = 0.0 ! ! A26 A(13,12,22) 108.9518 -DE/DX = 0.0 ! ! A27 A(13,12,23) 127.2482 -DE/DX = 0.0 ! ! A28 A(19,12,22) 102.2637 -DE/DX = 0.0 ! ! A29 A(19,12,23) 88.5803 -DE/DX = 0.0 ! ! A30 A(22,12,23) 116.4633 -DE/DX = 0.0 ! ! A31 A(12,13,15) 127.2462 -DE/DX = 0.0 ! ! A32 A(12,13,17) 107.0542 -DE/DX = 0.0 ! ! A33 A(12,13,21) 108.9495 -DE/DX = 0.0 ! ! A34 A(15,13,17) 88.5872 -DE/DX = 0.0 ! ! A35 A(15,13,21) 116.4619 -DE/DX = 0.0 ! ! A36 A(17,13,21) 102.2588 -DE/DX = 0.0 ! ! A37 A(2,17,8) 120.6664 -DE/DX = 0.0 ! ! A38 A(2,17,13) 97.3182 -DE/DX = 0.0 ! ! A39 A(2,17,18) 119.0004 -DE/DX = 0.0 ! ! A40 A(8,17,13) 94.1966 -DE/DX = 0.0 ! ! A41 A(8,17,18) 115.9488 -DE/DX = 0.0 ! ! A42 A(13,17,18) 99.4783 -DE/DX = 0.0 ! ! A43 A(1,19,5) 120.6719 -DE/DX = 0.0 ! ! A44 A(1,19,12) 97.312 -DE/DX = 0.0 ! ! A45 A(1,19,20) 119.0002 -DE/DX = 0.0 ! ! A46 A(5,19,12) 94.1853 -DE/DX = 0.0 ! ! A47 A(5,19,20) 115.9482 -DE/DX = 0.0 ! ! A48 A(12,19,20) 99.4843 -DE/DX = 0.0 ! ! A49 A(11,21,13) 105.8369 -DE/DX = 0.0 ! ! A50 A(11,22,12) 105.8343 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0033 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) -165.758 -DE/DX = 0.0 ! ! D3 D(19,1,2,4) 165.7526 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,19,5) 33.2811 -DE/DX = 0.0 ! ! D6 D(2,1,19,12) -66.0217 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -171.1554 -DE/DX = 0.0 ! ! D8 D(3,1,19,5) -161.0169 -DE/DX = 0.0 ! ! D9 D(3,1,19,12) 99.6803 -DE/DX = 0.0 ! ! D10 D(3,1,19,20) -5.4534 -DE/DX = 0.0 ! ! D11 D(1,2,17,8) -33.2902 -DE/DX = 0.0 ! ! D12 D(1,2,17,13) 66.0286 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 171.159 -DE/DX = 0.0 ! ! D14 D(4,2,17,8) 161.0092 -DE/DX = 0.0 ! ! D15 D(4,2,17,13) -99.672 -DE/DX = 0.0 ! ! D16 D(4,2,17,18) 5.4584 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -115.681 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0259 -DE/DX = 0.0 ! ! D19 D(6,5,8,17) 124.1533 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.0272 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 115.6278 -DE/DX = 0.0 ! ! D22 D(7,5,8,17) -120.193 -DE/DX = 0.0 ! ! D23 D(19,5,8,9) 120.1424 -DE/DX = 0.0 ! ! D24 D(19,5,8,10) -124.2025 -DE/DX = 0.0 ! ! D25 D(19,5,8,17) -0.0233 -DE/DX = 0.0 ! ! D26 D(6,5,19,1) -156.1353 -DE/DX = 0.0 ! ! D27 D(6,5,19,12) -55.0791 -DE/DX = 0.0 ! ! D28 D(6,5,19,20) 47.5918 -DE/DX = 0.0 ! ! D29 D(7,5,19,1) 89.2925 -DE/DX = 0.0 ! ! D30 D(7,5,19,12) -169.6513 -DE/DX = 0.0 ! ! D31 D(7,5,19,20) -66.9804 -DE/DX = 0.0 ! ! D32 D(8,5,19,1) -31.5208 -DE/DX = 0.0 ! ! D33 D(8,5,19,12) 69.5354 -DE/DX = 0.0 ! ! D34 D(8,5,19,20) 172.2063 -DE/DX = 0.0 ! ! D35 D(5,8,17,2) 31.5574 -DE/DX = 0.0 ! ! D36 D(5,8,17,13) -69.5119 -DE/DX = 0.0 ! ! D37 D(5,8,17,18) -172.182 -DE/DX = 0.0 ! ! D38 D(9,8,17,2) -89.2535 -DE/DX = 0.0 ! ! D39 D(9,8,17,13) 169.6772 -DE/DX = 0.0 ! ! D40 D(9,8,17,18) 67.0071 -DE/DX = 0.0 ! ! D41 D(10,8,17,2) 156.1733 -DE/DX = 0.0 ! ! D42 D(10,8,17,13) 55.104 -DE/DX = 0.0 ! ! D43 D(10,8,17,18) -47.5661 -DE/DX = 0.0 ! ! D44 D(14,11,21,13) 136.1497 -DE/DX = 0.0 ! ! D45 D(16,11,21,13) -102.1576 -DE/DX = 0.0 ! ! D46 D(22,11,21,13) 17.2852 -DE/DX = 0.0 ! ! D47 D(14,11,22,12) -136.1538 -DE/DX = 0.0 ! ! D48 D(16,11,22,12) 102.1555 -DE/DX = 0.0 ! ! D49 D(21,11,22,12) -17.2872 -DE/DX = 0.0 ! ! D50 D(19,12,13,15) 101.5792 -DE/DX = 0.0 ! ! D51 D(19,12,13,17) -0.007 -DE/DX = 0.0 ! ! D52 D(19,12,13,21) -109.8927 -DE/DX = 0.0 ! ! D53 D(22,12,13,15) -148.5319 -DE/DX = 0.0 ! ! D54 D(22,12,13,17) 109.8819 -DE/DX = 0.0 ! ! D55 D(22,12,13,21) -0.0038 -DE/DX = 0.0 ! ! D56 D(23,12,13,15) 0.0076 -DE/DX = 0.0 ! ! D57 D(23,12,13,17) -101.5786 -DE/DX = 0.0 ! ! D58 D(23,12,13,21) 148.5357 -DE/DX = 0.0 ! ! D59 D(13,12,19,1) 57.1018 -DE/DX = 0.0 ! ! D60 D(13,12,19,5) -64.5711 -DE/DX = 0.0 ! ! D61 D(13,12,19,20) 178.233 -DE/DX = 0.0 ! ! D62 D(22,12,19,1) -57.3722 -DE/DX = 0.0 ! ! D63 D(22,12,19,5) -179.0451 -DE/DX = 0.0 ! ! D64 D(22,12,19,20) 63.7589 -DE/DX = 0.0 ! ! D65 D(23,12,19,1) -174.1662 -DE/DX = 0.0 ! ! D66 D(23,12,19,5) 64.1609 -DE/DX = 0.0 ! ! D67 D(23,12,19,20) -53.035 -DE/DX = 0.0 ! ! D68 D(13,12,22,11) 10.7359 -DE/DX = 0.0 ! ! D69 D(19,12,22,11) 123.8046 -DE/DX = 0.0 ! ! D70 D(23,12,22,11) -141.6136 -DE/DX = 0.0 ! ! D71 D(12,13,17,2) -57.0907 -DE/DX = 0.0 ! ! D72 D(12,13,17,8) 64.5798 -DE/DX = 0.0 ! ! D73 D(12,13,17,18) -178.2222 -DE/DX = 0.0 ! ! D74 D(15,13,17,2) 174.1752 -DE/DX = 0.0 ! ! D75 D(15,13,17,8) -64.1543 -DE/DX = 0.0 ! ! D76 D(15,13,17,18) 53.0437 -DE/DX = 0.0 ! ! D77 D(21,13,17,2) 57.3815 -DE/DX = 0.0 ! ! D78 D(21,13,17,8) 179.052 -DE/DX = 0.0 ! ! D79 D(21,13,17,18) -63.75 -DE/DX = 0.0 ! ! D80 D(12,13,21,11) -10.7304 -DE/DX = 0.0 ! ! D81 D(15,13,21,11) 141.6089 -DE/DX = 0.0 ! ! D82 D(17,13,21,11) -123.8043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664360 0.432072 0.076633 2 6 0 0.664178 1.843504 0.076655 3 1 0 0.197626 -0.107623 0.896772 4 1 0 0.197258 2.383056 0.896780 5 6 0 1.994703 0.359112 -2.060607 6 1 0 1.823239 -0.033660 -3.071865 7 1 0 2.992047 -0.002017 -1.774102 8 6 0 1.994753 1.916771 -2.060359 9 1 0 2.991986 2.277738 -1.773263 10 1 0 1.823772 2.309868 -3.071568 11 6 0 -2.699635 1.137893 -1.278862 12 6 0 -0.837502 0.446107 -2.323686 13 6 0 -0.837435 1.829511 -2.323689 14 1 0 -2.998155 1.137896 -0.226828 15 1 0 -0.509521 2.484006 -3.119646 16 1 0 -3.588366 1.137900 -1.934714 17 6 0 0.986784 2.504221 -1.094433 18 1 0 0.849287 3.583155 -1.146945 19 6 0 0.987087 -0.228567 -1.094458 20 1 0 0.849800 -1.307528 -1.146976 21 8 0 -1.901312 2.281878 -1.546755 22 8 0 -1.901343 -0.006201 -1.546699 23 1 0 -0.509555 -0.208451 -3.119574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 H 1.087078 2.167293 0.000000 4 H 2.167295 1.087077 2.490679 0.000000 5 C 2.518518 2.922603 3.491908 4.009152 0.000000 6 H 3.387174 3.844522 4.289308 4.922853 1.098323 7 H 3.005292 3.500032 3.866977 4.542360 1.098724 8 C 2.922501 2.518457 4.009047 3.491859 1.557659 9 H 3.499492 3.004904 4.541749 3.866618 2.181345 10 H 3.844675 3.387250 4.923041 4.289369 2.203794 11 C 3.694863 3.694665 3.831294 3.830905 4.822285 12 C 2.831487 3.157435 3.427747 3.897935 2.845727 13 C 3.157495 2.831375 3.898102 3.427597 3.201920 14 H 3.742232 3.742014 3.609267 3.608820 5.375675 15 H 3.975504 3.464701 4.831998 4.079388 3.450779 16 H 4.757036 4.756849 4.889005 4.888631 5.638530 17 C 2.401907 1.382776 3.377779 2.145452 2.559470 18 H 3.385361 2.134911 4.268873 2.458087 3.541357 19 C 1.382769 2.401928 2.145430 3.377786 1.514629 20 H 2.134904 3.385370 2.458050 4.268859 2.218832 21 O 3.555256 3.067469 4.010745 3.222591 4.374929 22 O 3.067593 3.555079 3.222810 4.010394 3.946736 23 H 3.464691 3.975430 4.079375 4.831831 2.777561 6 7 8 9 10 6 H 0.000000 7 H 1.746798 0.000000 8 C 2.203802 2.181349 0.000000 9 H 2.897395 2.279755 1.098724 0.000000 10 H 2.343529 2.897084 1.098319 1.746812 0.000000 11 C 5.004376 5.825796 4.822309 5.825653 5.004850 12 C 2.805261 3.894650 3.202165 4.280516 3.333963 13 C 3.333221 4.280359 2.845742 3.894656 2.805724 14 H 5.719495 6.290944 5.375650 6.290667 5.719881 15 H 3.432593 4.500197 2.777631 3.757106 2.340276 16 H 5.652534 6.680348 5.638586 6.680295 5.653068 17 C 3.324264 3.280892 1.514632 2.129070 2.155779 18 H 4.211324 4.223530 2.218841 2.586029 2.505006 19 C 2.155755 2.129109 2.559459 3.280543 3.324554 20 H 2.505099 2.585898 3.541368 4.223190 4.211678 21 O 4.643270 5.404889 3.946697 4.898539 4.025181 22 O 4.024847 4.898673 4.375069 5.404848 4.643908 23 H 2.339819 3.756877 3.451096 4.500497 3.433460 11 12 13 14 15 11 C 0.000000 12 C 2.244496 0.000000 13 C 2.244501 1.383404 0.000000 14 H 1.093568 3.089305 3.089315 0.000000 15 H 3.161820 2.212274 1.081406 4.046444 0.000000 16 H 1.104529 2.863064 2.863084 1.806992 3.563054 17 C 3.935804 3.012460 2.300886 4.301084 2.518099 18 H 4.311793 3.751139 2.702781 4.650668 2.635534 19 C 3.936132 2.301154 3.012570 4.301414 3.701253 20 H 4.312304 2.703122 3.751324 4.651186 4.484965 21 O 1.420489 2.259507 1.392873 2.062515 2.109958 22 O 1.420548 1.392856 2.259524 2.062526 3.257677 23 H 3.161852 1.081403 2.212290 4.046450 2.692456 16 17 18 19 20 16 H 0.000000 17 C 4.848186 0.000000 18 H 5.127633 1.088927 0.000000 19 C 4.848509 2.732788 3.814573 0.000000 20 H 5.128155 3.814571 4.890683 1.088927 0.000000 21 O 2.074934 2.931745 3.069033 3.853538 4.540075 22 O 2.074987 3.853315 4.539740 2.932064 3.069531 23 H 3.563093 3.701190 4.484862 2.518221 2.635709 21 22 23 21 O 0.000000 22 O 2.288079 0.000000 23 H 3.257681 2.109956 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 -0.813693 0.705793 1.466718 2 6 0 -0.813496 -0.705639 1.466770 3 1 0 -0.370471 1.245507 2.299785 4 1 0 -0.370076 -1.245171 2.299849 5 6 0 -2.082732 0.778700 -0.707485 6 1 0 -1.882589 1.171456 -1.713466 7 1 0 -3.087822 1.139823 -0.449459 8 6 0 -2.082772 -0.778959 -0.707210 9 1 0 -3.087761 -1.139933 -0.448578 10 1 0 -1.883104 -1.172072 -1.713142 11 6 0 2.587490 -0.000013 0.207429 12 6 0 0.755809 0.691733 -0.889930 13 6 0 0.755757 -0.691671 -0.889909 14 1 0 2.855978 0.000005 1.267525 15 1 0 0.450614 -1.346184 -1.694857 16 1 0 3.494509 -0.000022 -0.422889 17 6 0 -1.102668 -1.366380 0.286994 18 1 0 -0.963721 -2.445314 0.238433 19 6 0 -1.103000 1.366408 0.286912 20 1 0 -0.964287 2.445369 0.238300 21 8 0 1.797119 -1.144013 -0.083033 22 8 0 1.797123 1.144066 -0.083017 23 1 0 0.450616 1.346273 -1.694832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534466 0.9990807 0.9274498 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01135 Alpha virt. eigenvalues -- 1.05345 1.07614 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39990 1.41502 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53314 1.56391 1.58413 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67982 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18120 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27826 2.27964 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55038 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88869 2.89677 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00090 0.00036 0.00056 0.00021 0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 0.00041 8 3PY 0.00027 -0.00011 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00007 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 18 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00081 -0.00053 0.00056 0.00021 -0.00042 22 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 23 3PY 0.00024 -0.00016 -0.00012 0.00018 -0.00110 24 3PZ -0.00024 0.00023 -0.00013 -0.00010 -0.00054 25 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 26 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 31 3 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 32 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 33 4 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 34 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 35 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 36 2S 0.00013 0.00001 -0.00005 -0.00009 -0.00007 37 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 38 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 39 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 40 3S -0.00096 -0.00004 0.00003 0.00021 -0.00052 41 3PX -0.00047 0.00002 0.00022 0.00031 0.00031 42 3PY 0.00010 -0.00013 -0.00017 0.00004 0.00019 43 3PZ -0.00017 -0.00004 0.00006 -0.00028 -0.00052 44 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 45 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 46 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 47 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 48 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 49 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 50 6 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 51 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 52 7 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 53 2S -0.00010 0.00003 0.00011 0.00031 0.00036 54 8 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 55 2S -0.00007 0.00012 -0.00005 -0.00009 0.00007 56 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 57 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 58 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 59 3S 0.00051 -0.00081 0.00003 0.00021 0.00052 60 3PX 0.00029 -0.00037 0.00022 0.00031 -0.00031 61 3PY 0.00017 -0.00001 0.00017 -0.00004 0.00019 62 3PZ 0.00006 -0.00016 0.00006 -0.00029 0.00052 63 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 64 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 65 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 66 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 67 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 68 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 69 9 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 70 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 71 10 H 1S -0.00004 0.00006 -0.00002 -0.00003 0.00004 72 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 73 11 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 74 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 75 2PX -0.00013 -0.00024 -0.00093 -0.00014 0.00000 76 2PY 0.00039 -0.00020 0.00000 0.00000 -0.00006 77 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 78 3S -0.00129 -0.00245 -0.01346 0.00269 0.00000 79 3PX 0.00038 0.00072 0.00021 -0.00125 0.00000 80 3PY -0.00105 0.00055 0.00000 0.00000 -0.00003 81 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 82 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 83 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 84 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 85 4XY -0.00017 0.00009 0.00000 0.00000 -0.00004 86 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 87 4YZ -0.00005 0.00003 0.00000 0.00000 -0.00006 88 12 C 1S 0.00001 0.00000 -0.00012 0.70093 0.70347 89 2S 0.00025 0.00015 -0.00037 0.03454 0.03567 90 2PX 0.00026 0.00003 0.00006 0.00042 0.00032 91 2PY 0.00014 0.00007 0.00013 0.00028 -0.00007 92 2PZ 0.00022 0.00004 0.00003 0.00052 0.00061 93 3S -0.00205 -0.00040 0.00100 -0.00724 -0.01892 94 3PX -0.00112 0.00017 0.00084 0.00005 0.00002 95 3PY -0.00064 -0.00022 -0.00051 -0.00056 0.00447 96 3PZ -0.00103 0.00013 0.00071 -0.00059 -0.00249 97 4XX 0.00010 0.00001 0.00012 -0.00637 -0.00612 98 4YY 0.00012 -0.00008 -0.00003 -0.00642 -0.00591 99 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 100 4XY 0.00006 0.00004 -0.00004 0.00009 -0.00004 101 4XZ 0.00007 0.00001 0.00017 0.00020 0.00020 102 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 103 13 C 1S -0.00001 0.00000 -0.00012 0.70313 -0.70127 104 2S -0.00002 0.00029 -0.00037 0.03466 -0.03556 105 2PX -0.00012 0.00023 0.00006 0.00042 -0.00032 106 2PY 0.00002 -0.00015 -0.00013 -0.00028 -0.00007 107 2PZ -0.00009 0.00021 0.00003 0.00052 -0.00061 108 3S 0.00083 -0.00192 0.00100 -0.00730 0.01890 109 3PX 0.00077 -0.00083 0.00084 0.00005 -0.00001 110 3PY -0.00019 0.00065 0.00051 0.00055 0.00447 111 3PZ 0.00069 -0.00078 0.00071 -0.00060 0.00249 112 4XX -0.00005 0.00009 0.00012 -0.00639 0.00610 113 4YY -0.00013 0.00006 -0.00003 -0.00644 0.00589 114 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00606 115 4XY 0.00000 -0.00008 0.00004 -0.00009 -0.00004 116 4XZ -0.00003 0.00006 0.00017 0.00020 -0.00020 117 4YZ -0.00001 -0.00007 -0.00001 0.00008 -0.00001 118 14 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 119 2S 0.00006 0.00012 0.00248 0.00023 0.00000 120 15 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 121 2S 0.00009 0.00003 0.00031 0.00163 -0.00088 122 16 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 123 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 124 17 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 125 2S 0.00005 -0.00013 0.00008 -0.00040 0.00093 126 2PX 0.00000 0.00005 0.00004 -0.00006 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0.000000 -0.000001 0.370049 0.005087 15 H 0.000014 -0.002063 -0.000275 0.007908 0.005511 -0.045550 16 H 0.000000 0.000003 0.000000 0.000001 0.344920 0.005053 17 C 0.002207 0.371229 -0.034292 -0.037703 0.001063 -0.005100 18 H -0.000109 -0.053189 -0.000541 -0.001213 -0.000074 0.000945 19 C -0.034288 -0.035095 0.002203 0.001631 0.001062 0.108672 20 H -0.000543 0.005215 -0.000109 -0.000165 -0.000074 -0.008922 21 O -0.000001 0.000367 -0.000024 0.000142 0.265682 -0.040900 22 O -0.000024 0.000172 -0.000001 -0.000004 0.265658 0.232647 23 H -0.000275 0.000178 0.000014 -0.000510 0.005511 0.363410 13 14 15 16 17 18 1 C -0.027134 -0.000026 0.001155 0.000173 -0.040453 0.007059 2 C -0.014289 -0.000026 -0.000241 0.000173 0.567537 -0.038391 3 H 0.000247 0.000087 0.000012 0.000002 0.005863 -0.000146 4 H 0.000046 0.000088 -0.000105 0.000002 -0.049075 -0.007911 5 C -0.008675 -0.000003 0.000177 0.000003 -0.035086 0.005215 6 H 0.000464 -0.000001 -0.000511 0.000001 0.001627 -0.000165 7 H 0.000388 0.000000 0.000014 0.000000 0.002207 -0.000109 8 C -0.016341 -0.000003 -0.002063 0.000003 0.371229 -0.053189 9 H 0.002107 0.000000 -0.000275 0.000000 -0.034292 -0.000541 10 H -0.005284 -0.000001 0.007908 0.000001 -0.037703 -0.001213 11 C -0.062520 0.370049 0.005511 0.344920 0.001063 -0.000074 12 C 0.511373 0.005087 -0.045550 0.005053 -0.005100 0.000945 13 C 4.925873 0.005087 0.363411 0.005053 0.108695 -0.008929 14 H 0.005087 0.603049 -0.000316 -0.067638 0.000223 0.000003 15 H 0.363411 -0.000316 0.566962 0.000722 -0.025390 0.000006 16 H 0.005053 -0.067638 0.000722 0.685968 -0.000105 0.000000 17 C 0.108695 0.000223 -0.025390 -0.000105 4.996777 0.361728 18 H -0.008929 0.000003 0.000006 0.000000 0.361728 0.610153 19 C -0.005097 0.000223 0.001566 -0.000104 -0.023076 0.000197 20 H 0.000944 0.000003 -0.000045 0.000000 0.000197 -0.000003 21 O 0.232642 -0.034077 -0.034867 -0.050481 -0.020454 0.000695 22 O -0.040898 -0.034074 0.002095 -0.050474 -0.000064 -0.000014 23 H -0.045555 -0.000316 -0.000242 0.000722 0.001566 -0.000045 19 20 21 22 23 1 C 0.567577 -0.038390 0.002493 0.001624 -0.000242 2 C -0.040451 0.007059 0.001624 0.002497 0.001156 3 H -0.049075 -0.007911 -0.000013 0.000455 -0.000105 4 H 0.005862 -0.000146 0.000456 -0.000013 0.000012 5 C 0.371251 -0.053192 0.000172 0.000366 -0.002069 6 H -0.037714 -0.001209 -0.000004 0.000142 0.007915 7 H -0.034288 -0.000543 -0.000001 -0.000024 -0.000275 8 C -0.035095 0.005215 0.000367 0.000172 0.000178 9 H 0.002203 -0.000109 -0.000024 -0.000001 0.000014 10 H 0.001631 -0.000165 0.000142 -0.000004 -0.000510 11 C 0.001062 -0.000074 0.265682 0.265658 0.005511 12 C 0.108672 -0.008922 -0.040900 0.232647 0.363410 13 C -0.005097 0.000944 0.232642 -0.040898 -0.045555 14 H 0.000223 0.000003 -0.034077 -0.034074 -0.000316 15 H 0.001566 -0.000045 -0.034867 0.002095 -0.000242 16 H -0.000104 0.000000 -0.050481 -0.050474 0.000722 17 C -0.023076 0.000197 -0.020454 -0.000064 0.001566 18 H 0.000197 -0.000003 0.000695 -0.000014 -0.000045 19 C 4.996713 0.361728 -0.000062 -0.020441 -0.025381 20 H 0.361728 0.610156 -0.000014 0.000694 0.000007 21 O -0.000062 -0.000014 8.198881 -0.046022 0.002095 22 O -0.020441 0.000694 -0.046022 8.198879 -0.034866 23 H -0.025381 0.000007 0.002095 -0.034866 0.566952 Mulliken charges: 1 1 C -0.101581 2 C -0.101592 3 H 0.123300 4 H 0.123301 5 C -0.278298 6 H 0.127343 7 H 0.149022 8 C -0.278288 9 H 0.149030 10 H 0.127348 11 C 0.207917 12 C 0.078417 13 C 0.078392 14 H 0.152582 15 H 0.160065 16 H 0.126007 17 C -0.147915 18 H 0.124729 19 C -0.147901 20 H 0.124721 21 O -0.478329 22 O -0.478336 23 H 0.160066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C 0.021709 5 C -0.001933 8 C -0.001910 11 C 0.486507 12 C 0.238483 13 C 0.238457 17 C -0.023186 19 C -0.023180 21 O -0.478329 22 O -0.478336 Electronic spatial extent (au): = 1485.1404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1439 XY= -0.0004 XZ= 2.8237 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0004 XZ= 2.8237 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7701 YYY= 0.0005 ZZZ= -0.9034 XYY= -4.0793 XXY= -0.0001 XXZ= 0.4498 XZZ= 11.0207 YZZ= 0.0006 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8752 YYYY= -453.5174 ZZZZ= -374.8135 XXXY= -0.0008 XXXZ= 18.8581 YYYX= -0.0036 YYYZ= 0.0012 ZZZX= 10.3975 ZZZY= 0.0034 XXYY= -281.2165 XXZZ= -255.2207 YYZZ= -134.4993 XXYZ= -0.0015 YYXZ= 1.1860 ZZXY= -0.0001 N-N= 6.491496673058D+02 E-N=-2.463407170369D+03 KE= 4.958692965767D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026249 2 O -19.168140 29.026371 3 O -10.286018 15.888299 4 O -10.237378 15.880867 5 O -10.236770 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887768 8 O -10.184999 15.891301 9 O -10.184983 15.885117 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290458 13 O -1.006403 2.783779 14 O -0.830584 1.393776 15 O -0.761095 1.732921 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641461 1.871420 19 O -0.607845 1.696023 20 O -0.606734 1.505856 21 O -0.585296 1.405905 22 O -0.528807 1.344203 23 O -0.500671 1.235681 24 O -0.494693 0.988520 25 O -0.470842 1.372466 26 O -0.453091 1.129626 27 O -0.451444 1.558070 28 O -0.439885 1.455862 29 O -0.408474 1.373784 30 O -0.397518 1.222890 31 O -0.388482 1.335053 32 O -0.379526 1.738249 33 O -0.362687 1.577610 34 O -0.351212 2.029849 35 O -0.345824 1.372123 36 O -0.328490 2.080013 37 O -0.322520 1.474971 38 O -0.317248 1.376122 39 O -0.274645 1.485782 40 O -0.196484 1.364473 41 O -0.190523 1.731201 42 V -0.004620 1.485927 43 V 0.015429 1.609488 44 V 0.081003 0.915252 45 V 0.109311 1.687708 46 V 0.112677 1.183765 47 V 0.119654 0.934091 48 V 0.130578 1.027797 49 V 0.133833 1.168464 50 V 0.145672 1.769706 51 V 0.154505 1.476284 52 V 0.169649 1.340558 53 V 0.171648 1.166095 54 V 0.175193 1.480519 55 V 0.180015 1.673897 56 V 0.197233 1.280047 57 V 0.202999 1.210223 58 V 0.212514 2.247504 59 V 0.242897 1.377381 60 V 0.243185 1.426352 61 V 0.247893 1.298390 62 V 0.305767 1.659865 63 V 0.317430 1.461587 64 V 0.328664 1.784469 65 V 0.375845 2.420526 66 V 0.435525 1.974876 67 V 0.470783 1.836096 68 V 0.482678 1.849467 69 V 0.487318 1.723644 70 V 0.505741 1.943732 71 V 0.530409 2.088388 72 V 0.534106 2.109418 73 V 0.546825 2.682777 74 V 0.570170 2.010602 75 V 0.573647 2.105141 76 V 0.582500 1.893190 77 V 0.582920 2.332899 78 V 0.605966 2.037533 79 V 0.626450 1.941503 80 V 0.646684 2.544747 81 V 0.651715 2.585759 82 V 0.680286 2.396479 83 V 0.691764 2.207398 84 V 0.725479 2.419992 85 V 0.738148 2.502920 86 V 0.747092 2.102178 87 V 0.763060 2.595477 88 V 0.804859 2.689959 89 V 0.813022 2.493325 90 V 0.824744 2.636324 91 V 0.835676 2.550337 92 V 0.847824 2.543957 93 V 0.849115 2.717461 94 V 0.859128 2.467460 95 V 0.866606 2.758926 96 V 0.882312 2.477193 97 V 0.888055 2.763385 98 V 0.891082 2.716570 99 V 0.897255 2.421048 100 V 0.904018 2.640367 101 V 0.919498 2.645922 102 V 0.950559 2.581702 103 V 0.962273 2.723194 104 V 0.973373 2.502602 105 V 0.985595 2.701990 106 V 1.011347 2.626695 107 V 1.053448 2.444042 108 V 1.076142 2.863359 109 V 1.120417 2.670453 110 V 1.129685 2.448651 111 V 1.140319 2.491318 112 V 1.148124 2.912242 113 V 1.199613 2.731543 114 V 1.202988 2.410052 115 V 1.251524 2.443001 116 V 1.289985 2.615398 117 V 1.314315 3.087699 118 V 1.329344 2.513810 119 V 1.399905 2.550904 120 V 1.415024 2.593770 121 V 1.441396 2.613840 122 V 1.462979 2.614765 123 V 1.486724 2.665745 124 V 1.533137 2.751287 125 V 1.563910 2.815502 126 V 1.584130 2.784667 127 V 1.628999 2.826451 128 V 1.644044 2.794700 129 V 1.679822 2.875012 130 V 1.732433 2.883927 131 V 1.746838 2.873341 132 V 1.759796 3.108735 133 V 1.792181 3.008137 134 V 1.857998 3.081154 135 V 1.870881 3.167657 136 V 1.893826 3.375173 137 V 1.898634 3.265970 138 V 1.944177 3.272818 139 V 1.961283 3.453999 140 V 1.963135 3.440077 141 V 1.988868 3.731150 142 V 2.013185 3.677501 143 V 2.015466 3.676505 144 V 2.023241 3.500516 145 V 2.059284 3.569050 146 V 2.077824 3.498410 147 V 2.098821 3.469733 148 V 2.113563 3.535498 149 V 2.181201 3.674503 150 V 2.183693 3.631483 151 V 2.237857 3.551354 152 V 2.261900 3.625835 153 V 2.278262 3.581052 154 V 2.279642 3.533999 155 V 2.316295 3.724540 156 V 2.318615 3.591499 157 V 2.372408 3.754133 158 V 2.414598 3.847207 159 V 2.448603 3.809416 160 V 2.459897 3.794895 161 V 2.464056 3.874382 162 V 2.482329 3.840139 163 V 2.510900 4.035281 164 V 2.550384 3.953441 165 V 2.590779 4.382800 166 V 2.633652 4.414825 167 V 2.648758 4.252938 168 V 2.674128 4.230546 169 V 2.691905 4.389531 170 V 2.701517 4.314793 171 V 2.754771 4.306867 172 V 2.767562 4.287543 173 V 2.803470 4.638576 174 V 2.888691 4.501849 175 V 2.896767 4.660117 176 V 2.943395 4.756897 177 V 3.132763 4.935435 178 V 3.137583 4.878470 179 V 4.011852 10.923840 180 V 4.124340 10.774055 181 V 4.127737 10.127361 182 V 4.223116 10.317860 183 V 4.288372 10.231867 184 V 4.360770 10.435676 185 V 4.379924 10.329884 186 V 4.448625 10.394576 187 V 4.509001 10.502689 188 V 4.603266 10.567498 189 V 4.870969 11.529725 Total kinetic energy from orbitals= 4.958692965767D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|KS5214|24-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6643604812,0 .4320716109,0.0766332753|C,0.6641779312,1.8435043175,0.0766549054|H,0. 1976258708,-0.1076225261,0.8967715862|H,0.197257515,2.3830559521,0.896 7799234|C,1.9947030989,0.3591119986,-2.0606074127|H,1.823238979,-0.033 6602247,-3.0718652305|H,2.9920469732,-0.0020169231,-1.7741020438|C,1.9 947534302,1.9167709669,-2.0603587143|H,2.9919864639,2.277738203,-1.773 2632318|H,1.8237717184,2.3098682751,-3.0715678882|C,-2.6996347612,1.13 78925231,-1.2788624416|C,-0.8375016853,0.4461067715,-2.3236860166|C,-0 .8374348069,1.8295109986,-2.3236887843|H,-2.9981550718,1.1378961835,-0 .2268282255|H,-0.50952083,2.4840056351,-3.1196461033|H,-3.5883661587,1 .1379001962,-1.9347136668|C,0.9867842986,2.5042207475,-1.0944333147|H, 0.8492871215,3.5831548507,-1.1469447808|C,0.9870873242,-0.228567289,-1 .0944578924|H,0.8498003029,-1.3075280758,-1.1469758161|O,-1.9013115647 ,2.2818783636,-1.5467552283|O,-1.9013427289,-0.0062007812,-1.546699160 8|H,-0.5095547914,-0.208450534,-3.1195737278||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.4905865|RMSD=2.820e-009|RMSF=3.127e-006|Dipole=0.06 23342,0.0000247,-0.4249472|Quadrupole=0.4505116,-1.7112573,1.2607458,- 0.0003573,-2.1258216,-0.0000553|PG=C01 [X(C9H12O2)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 36 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 19:13:55 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=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: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6643604812,0.4320716109,0.0766332753 C,0,0.6641779312,1.8435043175,0.0766549054 H,0,0.1976258708,-0.1076225261,0.8967715862 H,0,0.197257515,2.3830559521,0.8967799234 C,0,1.9947030989,0.3591119986,-2.0606074127 H,0,1.823238979,-0.0336602247,-3.0718652305 H,0,2.9920469732,-0.0020169231,-1.7741020438 C,0,1.9947534302,1.9167709669,-2.0603587143 H,0,2.9919864639,2.277738203,-1.7732632318 H,0,1.8237717184,2.3098682751,-3.0715678882 C,0,-2.6996347612,1.1378925231,-1.2788624416 C,0,-0.8375016853,0.4461067715,-2.3236860166 C,0,-0.8374348069,1.8295109986,-2.3236887843 H,0,-2.9981550718,1.1378961835,-0.2268282255 H,0,-0.50952083,2.4840056351,-3.1196461033 H,0,-3.5883661587,1.1379001962,-1.9347136668 C,0,0.9867842986,2.5042207475,-1.0944333147 H,0,0.8492871215,3.5831548507,-1.1469447808 C,0,0.9870873242,-0.228567289,-1.0944578924 H,0,0.8498003029,-1.3075280758,-1.1469758161 O,0,-1.9013115647,2.2818783636,-1.5467552283 O,0,-1.9013427289,-0.0062007812,-1.5466991608 H,0,-0.5095547914,-0.208450534,-3.1195737278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0871 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5577 calculate D2E/DX2 analytically ! ! R9 R(5,19) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(8,17) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1045 calculate D2E/DX2 analytically ! ! R15 R(11,21) 1.4205 calculate D2E/DX2 analytically ! ! R16 R(11,22) 1.4205 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.3012 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0814 calculate D2E/DX2 analytically ! ! R22 R(13,17) 2.3009 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0889 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7619 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 118.5424 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 120.13 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7621 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 118.5402 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 120.1316 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 105.3231 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.9629 calculate D2E/DX2 analytically ! ! A9 A(6,5,19) 110.1637 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.1844 calculate D2E/DX2 analytically ! ! A11 A(7,5,19) 108.0598 calculate D2E/DX2 analytically ! ! A12 A(8,5,19) 112.8252 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 109.1841 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.9625 calculate D2E/DX2 analytically ! ! A15 A(5,8,17) 112.8258 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.3245 calculate D2E/DX2 analytically ! ! A17 A(9,8,17) 108.0566 calculate D2E/DX2 analytically ! ! A18 A(10,8,17) 110.1656 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 110.5844 calculate D2E/DX2 analytically ! ! A20 A(14,11,21) 109.5629 calculate D2E/DX2 analytically ! ! A21 A(14,11,22) 109.5597 calculate D2E/DX2 analytically ! ! A22 A(16,11,21) 109.89 calculate D2E/DX2 analytically ! ! A23 A(16,11,22) 109.8902 calculate D2E/DX2 analytically ! ! A24 A(21,11,22) 107.2915 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 107.0468 calculate D2E/DX2 analytically ! ! A26 A(13,12,22) 108.9518 calculate D2E/DX2 analytically ! ! A27 A(13,12,23) 127.2482 calculate D2E/DX2 analytically ! ! A28 A(19,12,22) 102.2637 calculate D2E/DX2 analytically ! ! A29 A(19,12,23) 88.5803 calculate D2E/DX2 analytically ! ! A30 A(22,12,23) 116.4633 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 127.2462 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 107.0542 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 108.9495 calculate D2E/DX2 analytically ! ! A34 A(15,13,17) 88.5872 calculate D2E/DX2 analytically ! ! A35 A(15,13,21) 116.4619 calculate D2E/DX2 analytically ! ! A36 A(17,13,21) 102.2588 calculate D2E/DX2 analytically ! ! A37 A(2,17,8) 120.6664 calculate D2E/DX2 analytically ! ! A38 A(2,17,13) 97.3182 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 119.0004 calculate D2E/DX2 analytically ! ! A40 A(8,17,13) 94.1966 calculate D2E/DX2 analytically ! ! A41 A(8,17,18) 115.9488 calculate D2E/DX2 analytically ! ! A42 A(13,17,18) 99.4783 calculate D2E/DX2 analytically ! ! A43 A(1,19,5) 120.6719 calculate D2E/DX2 analytically ! ! A44 A(1,19,12) 97.312 calculate D2E/DX2 analytically ! ! A45 A(1,19,20) 119.0002 calculate D2E/DX2 analytically ! ! A46 A(5,19,12) 94.1853 calculate D2E/DX2 analytically ! ! A47 A(5,19,20) 115.9482 calculate D2E/DX2 analytically ! ! A48 A(12,19,20) 99.4843 calculate D2E/DX2 analytically ! ! A49 A(11,21,13) 105.8369 calculate D2E/DX2 analytically ! ! A50 A(11,22,12) 105.8343 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0033 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -165.758 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,4) 165.7526 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,5) 33.2811 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,12) -66.0217 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -171.1554 calculate D2E/DX2 analytically ! ! D8 D(3,1,19,5) -161.0169 calculate D2E/DX2 analytically ! ! D9 D(3,1,19,12) 99.6803 calculate D2E/DX2 analytically ! ! D10 D(3,1,19,20) -5.4534 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,8) -33.2902 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,13) 66.0286 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 171.159 calculate D2E/DX2 analytically ! ! D14 D(4,2,17,8) 161.0092 calculate D2E/DX2 analytically ! ! D15 D(4,2,17,13) -99.672 calculate D2E/DX2 analytically ! ! D16 D(4,2,17,18) 5.4584 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -115.681 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0259 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,17) 124.1533 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -0.0272 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 115.6278 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,17) -120.193 calculate D2E/DX2 analytically ! ! D23 D(19,5,8,9) 120.1424 calculate D2E/DX2 analytically ! ! D24 D(19,5,8,10) -124.2025 calculate D2E/DX2 analytically ! ! D25 D(19,5,8,17) -0.0233 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,1) -156.1353 calculate D2E/DX2 analytically ! ! D27 D(6,5,19,12) -55.0791 calculate D2E/DX2 analytically ! ! D28 D(6,5,19,20) 47.5918 calculate D2E/DX2 analytically ! ! D29 D(7,5,19,1) 89.2925 calculate D2E/DX2 analytically ! ! D30 D(7,5,19,12) -169.6513 calculate D2E/DX2 analytically ! ! D31 D(7,5,19,20) -66.9804 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,1) -31.5208 calculate D2E/DX2 analytically ! ! D33 D(8,5,19,12) 69.5354 calculate D2E/DX2 analytically ! ! D34 D(8,5,19,20) 172.2063 calculate D2E/DX2 analytically ! ! D35 D(5,8,17,2) 31.5574 calculate D2E/DX2 analytically ! ! D36 D(5,8,17,13) -69.5119 calculate D2E/DX2 analytically ! ! D37 D(5,8,17,18) -172.182 calculate D2E/DX2 analytically ! ! D38 D(9,8,17,2) -89.2535 calculate D2E/DX2 analytically ! ! D39 D(9,8,17,13) 169.6772 calculate D2E/DX2 analytically ! ! D40 D(9,8,17,18) 67.0071 calculate D2E/DX2 analytically ! ! D41 D(10,8,17,2) 156.1733 calculate D2E/DX2 analytically ! ! D42 D(10,8,17,13) 55.104 calculate D2E/DX2 analytically ! ! D43 D(10,8,17,18) -47.5661 calculate D2E/DX2 analytically ! ! D44 D(14,11,21,13) 136.1497 calculate D2E/DX2 analytically ! ! D45 D(16,11,21,13) -102.1576 calculate D2E/DX2 analytically ! ! D46 D(22,11,21,13) 17.2852 calculate D2E/DX2 analytically ! ! D47 D(14,11,22,12) -136.1538 calculate D2E/DX2 analytically ! ! D48 D(16,11,22,12) 102.1555 calculate D2E/DX2 analytically ! ! D49 D(21,11,22,12) -17.2872 calculate D2E/DX2 analytically ! ! D50 D(19,12,13,15) 101.5792 calculate D2E/DX2 analytically ! ! D51 D(19,12,13,17) -0.007 calculate D2E/DX2 analytically ! ! D52 D(19,12,13,21) -109.8927 calculate D2E/DX2 analytically ! ! D53 D(22,12,13,15) -148.5319 calculate D2E/DX2 analytically ! ! D54 D(22,12,13,17) 109.8819 calculate D2E/DX2 analytically ! ! D55 D(22,12,13,21) -0.0038 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,15) 0.0076 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,17) -101.5786 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,21) 148.5357 calculate D2E/DX2 analytically ! ! D59 D(13,12,19,1) 57.1018 calculate D2E/DX2 analytically ! ! D60 D(13,12,19,5) -64.5711 calculate D2E/DX2 analytically ! ! D61 D(13,12,19,20) 178.233 calculate D2E/DX2 analytically ! ! D62 D(22,12,19,1) -57.3722 calculate D2E/DX2 analytically ! ! D63 D(22,12,19,5) -179.0451 calculate D2E/DX2 analytically ! ! D64 D(22,12,19,20) 63.7589 calculate D2E/DX2 analytically ! ! D65 D(23,12,19,1) -174.1662 calculate D2E/DX2 analytically ! ! D66 D(23,12,19,5) 64.1609 calculate D2E/DX2 analytically ! ! D67 D(23,12,19,20) -53.035 calculate D2E/DX2 analytically ! ! D68 D(13,12,22,11) 10.7359 calculate D2E/DX2 analytically ! ! D69 D(19,12,22,11) 123.8046 calculate D2E/DX2 analytically ! ! D70 D(23,12,22,11) -141.6136 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,2) -57.0907 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,8) 64.5798 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,18) -178.2222 calculate D2E/DX2 analytically ! ! D74 D(15,13,17,2) 174.1752 calculate D2E/DX2 analytically ! ! D75 D(15,13,17,8) -64.1543 calculate D2E/DX2 analytically ! ! D76 D(15,13,17,18) 53.0437 calculate D2E/DX2 analytically ! ! D77 D(21,13,17,2) 57.3815 calculate D2E/DX2 analytically ! ! D78 D(21,13,17,8) 179.052 calculate D2E/DX2 analytically ! ! D79 D(21,13,17,18) -63.75 calculate D2E/DX2 analytically ! ! D80 D(12,13,21,11) -10.7304 calculate D2E/DX2 analytically ! ! D81 D(15,13,21,11) 141.6089 calculate D2E/DX2 analytically ! ! D82 D(17,13,21,11) -123.8043 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 0.664360 0.432072 0.076633 2 6 0 0.664178 1.843504 0.076655 3 1 0 0.197626 -0.107623 0.896772 4 1 0 0.197258 2.383056 0.896780 5 6 0 1.994703 0.359112 -2.060607 6 1 0 1.823239 -0.033660 -3.071865 7 1 0 2.992047 -0.002017 -1.774102 8 6 0 1.994753 1.916771 -2.060359 9 1 0 2.991986 2.277738 -1.773263 10 1 0 1.823772 2.309868 -3.071568 11 6 0 -2.699635 1.137893 -1.278862 12 6 0 -0.837502 0.446107 -2.323686 13 6 0 -0.837435 1.829511 -2.323689 14 1 0 -2.998155 1.137896 -0.226828 15 1 0 -0.509521 2.484006 -3.119646 16 1 0 -3.588366 1.137900 -1.934714 17 6 0 0.986784 2.504221 -1.094433 18 1 0 0.849287 3.583155 -1.146945 19 6 0 0.987087 -0.228567 -1.094458 20 1 0 0.849800 -1.307528 -1.146976 21 8 0 -1.901312 2.281878 -1.546755 22 8 0 -1.901343 -0.006201 -1.546699 23 1 0 -0.509555 -0.208451 -3.119574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411433 0.000000 3 H 1.087078 2.167293 0.000000 4 H 2.167295 1.087077 2.490679 0.000000 5 C 2.518518 2.922603 3.491908 4.009152 0.000000 6 H 3.387174 3.844522 4.289308 4.922853 1.098323 7 H 3.005292 3.500032 3.866977 4.542360 1.098724 8 C 2.922501 2.518457 4.009047 3.491859 1.557659 9 H 3.499492 3.004904 4.541749 3.866618 2.181345 10 H 3.844675 3.387250 4.923041 4.289369 2.203794 11 C 3.694863 3.694665 3.831294 3.830905 4.822285 12 C 2.831487 3.157435 3.427747 3.897935 2.845727 13 C 3.157495 2.831375 3.898102 3.427597 3.201920 14 H 3.742232 3.742014 3.609267 3.608820 5.375675 15 H 3.975504 3.464701 4.831998 4.079388 3.450779 16 H 4.757036 4.756849 4.889005 4.888631 5.638530 17 C 2.401907 1.382776 3.377779 2.145452 2.559470 18 H 3.385361 2.134911 4.268873 2.458087 3.541357 19 C 1.382769 2.401928 2.145430 3.377786 1.514629 20 H 2.134904 3.385370 2.458050 4.268859 2.218832 21 O 3.555256 3.067469 4.010745 3.222591 4.374929 22 O 3.067593 3.555079 3.222810 4.010394 3.946736 23 H 3.464691 3.975430 4.079375 4.831831 2.777561 6 7 8 9 10 6 H 0.000000 7 H 1.746798 0.000000 8 C 2.203802 2.181349 0.000000 9 H 2.897395 2.279755 1.098724 0.000000 10 H 2.343529 2.897084 1.098319 1.746812 0.000000 11 C 5.004376 5.825796 4.822309 5.825653 5.004850 12 C 2.805261 3.894650 3.202165 4.280516 3.333963 13 C 3.333221 4.280359 2.845742 3.894656 2.805724 14 H 5.719495 6.290944 5.375650 6.290667 5.719881 15 H 3.432593 4.500197 2.777631 3.757106 2.340276 16 H 5.652534 6.680348 5.638586 6.680295 5.653068 17 C 3.324264 3.280892 1.514632 2.129070 2.155779 18 H 4.211324 4.223530 2.218841 2.586029 2.505006 19 C 2.155755 2.129109 2.559459 3.280543 3.324554 20 H 2.505099 2.585898 3.541368 4.223190 4.211678 21 O 4.643270 5.404889 3.946697 4.898539 4.025181 22 O 4.024847 4.898673 4.375069 5.404848 4.643908 23 H 2.339819 3.756877 3.451096 4.500497 3.433460 11 12 13 14 15 11 C 0.000000 12 C 2.244496 0.000000 13 C 2.244501 1.383404 0.000000 14 H 1.093568 3.089305 3.089315 0.000000 15 H 3.161820 2.212274 1.081406 4.046444 0.000000 16 H 1.104529 2.863064 2.863084 1.806992 3.563054 17 C 3.935804 3.012460 2.300886 4.301084 2.518099 18 H 4.311793 3.751139 2.702781 4.650668 2.635534 19 C 3.936132 2.301154 3.012570 4.301414 3.701253 20 H 4.312304 2.703122 3.751324 4.651186 4.484965 21 O 1.420489 2.259507 1.392873 2.062515 2.109958 22 O 1.420548 1.392856 2.259524 2.062526 3.257677 23 H 3.161852 1.081403 2.212290 4.046450 2.692456 16 17 18 19 20 16 H 0.000000 17 C 4.848186 0.000000 18 H 5.127633 1.088927 0.000000 19 C 4.848509 2.732788 3.814573 0.000000 20 H 5.128155 3.814571 4.890683 1.088927 0.000000 21 O 2.074934 2.931745 3.069033 3.853538 4.540075 22 O 2.074987 3.853315 4.539740 2.932064 3.069531 23 H 3.563093 3.701190 4.484862 2.518221 2.635709 21 22 23 21 O 0.000000 22 O 2.288079 0.000000 23 H 3.257681 2.109956 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 -0.813693 0.705793 1.466718 2 6 0 -0.813496 -0.705639 1.466770 3 1 0 -0.370471 1.245507 2.299785 4 1 0 -0.370076 -1.245171 2.299849 5 6 0 -2.082732 0.778700 -0.707485 6 1 0 -1.882589 1.171456 -1.713466 7 1 0 -3.087822 1.139823 -0.449459 8 6 0 -2.082772 -0.778959 -0.707210 9 1 0 -3.087761 -1.139933 -0.448578 10 1 0 -1.883104 -1.172072 -1.713142 11 6 0 2.587490 -0.000013 0.207429 12 6 0 0.755809 0.691733 -0.889930 13 6 0 0.755757 -0.691671 -0.889909 14 1 0 2.855978 0.000005 1.267525 15 1 0 0.450614 -1.346184 -1.694857 16 1 0 3.494509 -0.000022 -0.422889 17 6 0 -1.102668 -1.366380 0.286994 18 1 0 -0.963721 -2.445314 0.238433 19 6 0 -1.103000 1.366408 0.286912 20 1 0 -0.964287 2.445369 0.238300 21 8 0 1.797119 -1.144013 -0.083033 22 8 0 1.797123 1.144066 -0.083017 23 1 0 0.450616 1.346273 -1.694832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534466 0.9990807 0.9274498 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537656794298 1.333756128405 2.771694721700 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537656794298 1.333756128405 2.771694721700 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537656794298 1.333756128405 2.771694721700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537656794298 1.333756128405 2.771694721700 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537283931430 -1.333465136752 2.771793271634 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537283931430 -1.333465136752 2.771793271634 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537283931430 -1.333465136752 2.771793271634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537283931430 -1.333465136752 2.771793271634 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.700089394252 2.353667672909 4.345963963255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.700089394252 2.353667672909 4.345963963255 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.699342513306 -2.353032526671 4.346084000402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.699342513306 -2.353032526671 4.346084000402 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.935792728727 1.471529804394 -1.336952895211 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.935792728727 1.471529804394 -1.336952895211 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.935792728727 1.471529804394 -1.336952895211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.935792728727 1.471529804394 -1.336952895211 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.557577452076 2.213731750945 -3.237981319988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.557577452076 2.213731750945 -3.237981319988 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -5.835138762778 2.153952528961 -0.849353928896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -5.835138762778 2.153952528961 -0.849353928896 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.935868945479 -1.472019046212 -1.336432973542 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -3.935868945479 -1.472019046212 -1.336432973542 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -3.935868945479 -1.472019046212 -1.336432973542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.935868945479 -1.472019046212 -1.336432973542 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -5.835022376006 -2.154160279153 -0.847688852369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -5.835022376006 -2.154160279153 -0.847688852369 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.558551277577 -2.214895298949 -3.237368770498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.558551277577 -2.214895298949 -3.237368770498 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 4.889647331872 -0.000024464373 0.391983642951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 4.889647331872 -0.000024464373 0.391983642951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 4.889647331872 -0.000024464373 0.391983642951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 4.889647331872 -0.000024464373 0.391983642951 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.428271748368 1.307186033328 -1.681723110105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.428271748368 1.307186033328 -1.681723110105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.428271748368 1.307186033328 -1.681723110105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.428271748368 1.307186033328 -1.681723110105 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.428174181463 -1.307069087905 -1.681684999046 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.428174181463 -1.307069087905 -1.681684999046 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.428174181463 -1.307069087905 -1.681684999046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.428174181463 -1.307069087905 -1.681684999046 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 5.397015846115 0.000010136076 2.395275747182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 5.397015846115 0.000010136076 2.395275747182 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.851536851359 -2.543918326542 -3.202814633000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.851536851359 -2.543918326542 -3.202814633000 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.603665729947 -0.000041586793 -0.799143590374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.603665729947 -0.000041586793 -0.799143590374 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -2.083739741246 -2.582084246915 0.542340947868 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -2.083739741246 -2.582084246915 0.542340947868 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -2.083739741246 -2.582084246915 0.542340947868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -2.083739741246 -2.582084246915 0.542340947868 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -1.821169056058 -4.620972991330 0.450573004968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -1.821169056058 -4.620972991330 0.450573004968 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -2.084367351181 2.582136712868 0.542185529503 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -2.084367351181 2.582136712868 0.542185529503 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -2.084367351181 2.582136712868 0.542185529503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -2.084367351181 2.582136712868 0.542185529503 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -1.822237930656 4.621078328427 0.450320889823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -1.822237930656 4.621078328427 0.450320889823 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 3.396062379846 -2.161870605916 -0.156910223114 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 60 SP 3 bf 159 - 162 3.396062379846 -2.161870605916 -0.156910223114 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 61 SP 1 bf 163 - 166 3.396062379846 -2.161870605916 -0.156910223114 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 3.396062379846 -2.161870605916 -0.156910223114 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 3.396070907304 2.161972349819 -0.156880263001 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 3.396070907304 2.161972349819 -0.156880263001 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 3.396070907304 2.161972349819 -0.156880263001 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 3.396070907304 2.161972349819 -0.156880263001 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.851541422030 2.544086459867 -3.202767436095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.851541422030 2.544086459867 -3.202767436095 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1496673058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586534 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.74D-13 9.49D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69176 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98559 1.01135 Alpha virt. eigenvalues -- 1.05345 1.07614 1.12042 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39990 1.41502 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48672 1.53314 1.56391 1.58413 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67982 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85800 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18120 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27826 2.27964 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55038 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69190 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88869 2.89677 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00090 0.00036 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179 3PX 0.00000 0.00000 0.00000 0.00000 0.18662 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00054 -0.00044 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00460 0.00000 184 4ZZ 0.00000 0.00000 -0.00043 -0.00427 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00002 189 2S 0.00000 0.00000 0.00013 -0.00188 -0.00014 176 177 178 179 180 176 2PY 0.66750 177 2PZ 0.00000 0.74388 178 3S 0.00000 0.00000 0.76071 179 3PX 0.00000 0.00000 0.00000 0.23556 180 3PY 0.21362 0.00000 0.00000 0.00000 0.27450 181 3PZ 0.00000 0.24767 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00047 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01246 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00755 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00014 -0.00231 0.00014 -0.00014 189 2S -0.00015 -0.00395 -0.01051 0.00252 -0.00045 181 182 183 184 185 181 3PZ 0.33561 182 4XX 0.00000 0.00074 183 4YY 0.00000 -0.00009 0.00293 184 4ZZ 0.00000 0.00001 -0.00010 0.00115 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00154 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00334 0.00002 0.00000 0.00005 0.00001 189 2S -0.01531 0.00006 0.00015 0.00026 0.00002 186 187 188 189 186 4XZ 0.00055 187 4YZ 0.00000 0.00156 188 23 H 1S 0.00005 0.00001 0.21512 189 2S 0.00006 0.00004 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40280 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60698 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40280 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01974 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 H 1S 0.53326 32 2S 0.34344 33 4 H 1S 0.53326 34 2S 0.34344 35 5 C 1S 1.99218 36 2S 0.68146 37 2PX 0.70887 38 2PY 0.68425 39 2PZ 0.71024 40 3S 0.58576 41 3PX 0.31163 42 3PY 0.27242 43 3PZ 0.30475 44 4XX 0.00442 45 4YY -0.00230 46 4ZZ 0.00462 47 4XY 0.00713 48 4XZ 0.00535 49 4YZ 0.00752 50 6 H 1S 0.53342 51 2S 0.33924 52 7 H 1S 0.52925 53 2S 0.32173 54 8 C 1S 1.99218 55 2S 0.68146 56 2PX 0.70886 57 2PY 0.68425 58 2PZ 0.71025 59 3S 0.58576 60 3PX 0.31161 61 3PY 0.27243 62 3PZ 0.30475 63 4XX 0.00442 64 4YY -0.00230 65 4ZZ 0.00462 66 4XY 0.00713 67 4XZ 0.00536 68 4YZ 0.00752 69 9 H 1S 0.52925 70 2S 0.32172 71 10 H 1S 0.53342 72 2S 0.33924 73 11 C 1S 1.99194 74 2S 0.71161 75 2PX 0.67630 76 2PY 0.53364 77 2PZ 0.77483 78 3S 0.44897 79 3PX 0.18878 80 3PY 0.10122 81 3PZ 0.28847 82 4XX 0.00761 83 4YY 0.00402 84 4ZZ 0.01050 85 4XY 0.02513 86 4XZ 0.01633 87 4YZ 0.01270 88 12 C 1S 1.99220 89 2S 0.70368 90 2PX 0.60645 91 2PY 0.75457 92 2PZ 0.64391 93 3S 0.48906 94 3PX 0.27375 95 3PY 0.17607 96 3PZ 0.24777 97 4XX -0.00674 98 4YY 0.00492 99 4ZZ -0.00147 100 4XY 0.01211 101 4XZ 0.01183 102 4YZ 0.01347 103 13 C 1S 1.99220 104 2S 0.70367 105 2PX 0.60645 106 2PY 0.75456 107 2PZ 0.64391 108 3S 0.48909 109 3PX 0.27375 110 3PY 0.17607 111 3PZ 0.24778 112 4XX -0.00674 113 4YY 0.00492 114 4ZZ -0.00147 115 4XY 0.01211 116 4XZ 0.01183 117 4YZ 0.01347 118 14 H 1S 0.54104 119 2S 0.30637 120 15 H 1S 0.52886 121 2S 0.31107 122 16 H 1S 0.54065 123 2S 0.33335 124 17 C 1S 1.99262 125 2S 0.70375 126 2PX 0.60228 127 2PY 0.72573 128 2PZ 0.69716 129 3S 0.58680 130 3PX 0.33966 131 3PY 0.24544 132 3PZ 0.24620 133 4XX -0.01606 134 4YY 0.01166 135 4ZZ -0.00554 136 4XY 0.00345 137 4XZ 0.00783 138 4YZ 0.00693 139 18 H 1S 0.53316 140 2S 0.34211 141 19 C 1S 1.99262 142 2S 0.70375 143 2PX 0.60225 144 2PY 0.72574 145 2PZ 0.69718 146 3S 0.58677 147 3PX 0.33974 148 3PY 0.24541 149 3PZ 0.24616 150 4XX -0.01607 151 4YY 0.01166 152 4ZZ -0.00554 153 4XY 0.00345 154 4XZ 0.00783 155 4YZ 0.00693 156 20 H 1S 0.53316 157 2S 0.34212 158 21 O 1S 1.99235 159 2S 0.89848 160 2PX 0.90461 161 2PY 0.96625 162 2PZ 1.04403 163 3S 1.01130 164 3PX 0.48631 165 3PY 0.56109 166 3PZ 0.60067 167 4XX 0.00299 168 4YY -0.00142 169 4ZZ -0.00756 170 4XY 0.00877 171 4XZ 0.00462 172 4YZ 0.00584 173 22 O 1S 1.99235 174 2S 0.89849 175 2PX 0.90461 176 2PY 0.96624 177 2PZ 1.04401 178 3S 1.01132 179 3PX 0.48633 180 3PY 0.56110 181 3PZ 0.60066 182 4XX 0.00298 183 4YY -0.00142 184 4ZZ -0.00756 185 4XY 0.00877 186 4XZ 0.00462 187 4YZ 0.00584 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863689 0.513844 0.366953 -0.050068 -0.024796 0.003488 2 C 0.513844 4.863777 -0.050071 0.366955 -0.030120 0.000900 3 H 0.366953 -0.050071 0.612033 -0.007056 0.005622 -0.000185 4 H -0.050068 0.366955 -0.007056 0.612027 -0.000116 0.000016 5 C -0.024796 -0.030120 0.005622 -0.000116 5.075071 0.356907 6 H 0.003488 0.000900 -0.000185 0.000016 0.356907 0.625260 7 H -0.005802 0.001826 -0.000064 -0.000002 0.368640 -0.043453 8 C -0.030113 -0.024795 -0.000116 0.005622 0.329150 -0.028744 9 H 0.001829 -0.005809 -0.000002 -0.000064 -0.035154 0.004713 10 H 0.000899 0.003491 0.000016 -0.000185 -0.028746 -0.011487 11 C 0.002093 0.002095 0.000109 0.000109 0.000003 -0.000011 12 C -0.014270 -0.027145 0.000046 0.000247 -0.016322 -0.005292 13 C -0.027134 -0.014289 0.000247 0.000046 -0.008675 0.000464 14 H -0.000026 -0.000026 0.000087 0.000088 -0.000003 -0.000001 15 H 0.001155 -0.000241 0.000012 -0.000105 0.000177 -0.000511 16 H 0.000173 0.000173 0.000002 0.000002 0.000003 0.000001 17 C -0.040453 0.567537 0.005863 -0.049075 -0.035086 0.001627 18 H 0.007059 -0.038391 -0.000146 -0.007911 0.005215 -0.000165 19 C 0.567577 -0.040451 -0.049075 0.005862 0.371251 -0.037714 20 H -0.038390 0.007059 -0.007911 -0.000146 -0.053192 -0.001209 21 O 0.002493 0.001624 -0.000013 0.000456 0.000172 -0.000004 22 O 0.001624 0.002497 0.000455 -0.000013 0.000366 0.000142 23 H -0.000242 0.001156 -0.000105 0.000012 -0.002069 0.007915 7 8 9 10 11 12 1 C -0.005802 -0.030113 0.001829 0.000899 0.002093 -0.014270 2 C 0.001826 -0.024795 -0.005809 0.003491 0.002095 -0.027145 3 H -0.000064 -0.000116 -0.000002 0.000016 0.000109 0.000046 4 H -0.000002 0.005622 -0.000064 -0.000185 0.000109 0.000247 5 C 0.368640 0.329150 -0.035154 -0.028746 0.000003 -0.016322 6 H -0.043453 -0.028744 0.004713 -0.011487 -0.000011 -0.005292 7 H 0.601479 -0.035153 -0.010679 0.004710 0.000000 0.002106 8 C -0.035153 5.075079 0.368643 0.356916 0.000003 -0.008678 9 H -0.010679 0.368643 0.601470 -0.043446 0.000000 0.000388 10 H 0.004710 0.356916 -0.043446 0.625232 -0.000011 0.000464 11 C 0.000000 0.000003 0.000000 -0.000011 4.653414 -0.062513 12 C 0.002106 -0.008678 0.000388 0.000464 -0.062513 4.925837 13 C 0.000388 -0.016341 0.002107 -0.005284 -0.062520 0.511373 14 H 0.000000 -0.000003 0.000000 -0.000001 0.370049 0.005087 15 H 0.000014 -0.002063 -0.000275 0.007908 0.005511 -0.045550 16 H 0.000000 0.000003 0.000000 0.000001 0.344920 0.005053 17 C 0.002207 0.371229 -0.034292 -0.037703 0.001063 -0.005100 18 H -0.000109 -0.053189 -0.000541 -0.001213 -0.000074 0.000945 19 C -0.034288 -0.035095 0.002203 0.001631 0.001062 0.108672 20 H -0.000543 0.005215 -0.000109 -0.000165 -0.000074 -0.008922 21 O -0.000001 0.000367 -0.000024 0.000142 0.265682 -0.040900 22 O -0.000024 0.000172 -0.000001 -0.000004 0.265658 0.232647 23 H -0.000275 0.000178 0.000014 -0.000510 0.005511 0.363410 13 14 15 16 17 18 1 C -0.027134 -0.000026 0.001155 0.000173 -0.040453 0.007059 2 C -0.014289 -0.000026 -0.000241 0.000173 0.567537 -0.038391 3 H 0.000247 0.000087 0.000012 0.000002 0.005863 -0.000146 4 H 0.000046 0.000088 -0.000105 0.000002 -0.049075 -0.007911 5 C -0.008675 -0.000003 0.000177 0.000003 -0.035086 0.005215 6 H 0.000464 -0.000001 -0.000511 0.000001 0.001627 -0.000165 7 H 0.000388 0.000000 0.000014 0.000000 0.002207 -0.000109 8 C -0.016341 -0.000003 -0.002063 0.000003 0.371229 -0.053189 9 H 0.002107 0.000000 -0.000275 0.000000 -0.034292 -0.000541 10 H -0.005284 -0.000001 0.007908 0.000001 -0.037703 -0.001213 11 C -0.062520 0.370049 0.005511 0.344920 0.001063 -0.000074 12 C 0.511373 0.005087 -0.045550 0.005053 -0.005100 0.000945 13 C 4.925873 0.005087 0.363411 0.005053 0.108695 -0.008929 14 H 0.005087 0.603049 -0.000316 -0.067638 0.000223 0.000003 15 H 0.363411 -0.000316 0.566962 0.000722 -0.025390 0.000006 16 H 0.005053 -0.067638 0.000722 0.685968 -0.000105 0.000000 17 C 0.108695 0.000223 -0.025390 -0.000105 4.996777 0.361728 18 H -0.008929 0.000003 0.000006 0.000000 0.361728 0.610153 19 C -0.005097 0.000223 0.001566 -0.000104 -0.023076 0.000197 20 H 0.000944 0.000003 -0.000045 0.000000 0.000197 -0.000003 21 O 0.232642 -0.034077 -0.034867 -0.050481 -0.020454 0.000695 22 O -0.040898 -0.034074 0.002095 -0.050474 -0.000064 -0.000014 23 H -0.045555 -0.000316 -0.000242 0.000722 0.001566 -0.000045 19 20 21 22 23 1 C 0.567577 -0.038390 0.002493 0.001624 -0.000242 2 C -0.040451 0.007059 0.001624 0.002497 0.001156 3 H -0.049075 -0.007911 -0.000013 0.000455 -0.000105 4 H 0.005862 -0.000146 0.000456 -0.000013 0.000012 5 C 0.371251 -0.053192 0.000172 0.000366 -0.002069 6 H -0.037714 -0.001209 -0.000004 0.000142 0.007915 7 H -0.034288 -0.000543 -0.000001 -0.000024 -0.000275 8 C -0.035095 0.005215 0.000367 0.000172 0.000178 9 H 0.002203 -0.000109 -0.000024 -0.000001 0.000014 10 H 0.001631 -0.000165 0.000142 -0.000004 -0.000510 11 C 0.001062 -0.000074 0.265682 0.265658 0.005511 12 C 0.108672 -0.008922 -0.040900 0.232647 0.363410 13 C -0.005097 0.000944 0.232642 -0.040898 -0.045555 14 H 0.000223 0.000003 -0.034077 -0.034074 -0.000316 15 H 0.001566 -0.000045 -0.034867 0.002095 -0.000242 16 H -0.000104 0.000000 -0.050481 -0.050474 0.000722 17 C -0.023076 0.000197 -0.020454 -0.000064 0.001566 18 H 0.000197 -0.000003 0.000695 -0.000014 -0.000045 19 C 4.996713 0.361728 -0.000062 -0.020441 -0.025381 20 H 0.361728 0.610156 -0.000014 0.000694 0.000007 21 O -0.000062 -0.000014 8.198882 -0.046022 0.002095 22 O -0.020441 0.000694 -0.046022 8.198879 -0.034866 23 H -0.025381 0.000007 0.002095 -0.034866 0.566952 Mulliken charges: 1 1 C -0.101581 2 C -0.101592 3 H 0.123300 4 H 0.123301 5 C -0.278298 6 H 0.127343 7 H 0.149022 8 C -0.278288 9 H 0.149030 10 H 0.127348 11 C 0.207918 12 C 0.078418 13 C 0.078392 14 H 0.152582 15 H 0.160065 16 H 0.126007 17 C -0.147915 18 H 0.124729 19 C -0.147901 20 H 0.124721 21 O -0.478329 22 O -0.478336 23 H 0.160066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C 0.021708 5 C -0.001933 8 C -0.001910 11 C 0.486507 12 C 0.238483 13 C 0.238457 17 C -0.023186 19 C -0.023180 21 O -0.478329 22 O -0.478336 APT charges: 1 1 C -0.067976 2 C -0.068115 3 H 0.007987 4 H 0.007991 5 C 0.094293 6 H -0.045915 7 H -0.051915 8 C 0.094284 9 H -0.051918 10 H -0.045909 11 C 0.812943 12 C 0.311554 13 C 0.311499 14 H -0.052726 15 H 0.010279 16 H -0.128400 17 C 0.096397 18 H -0.023341 19 C 0.096315 20 H -0.023351 21 O -0.647117 22 O -0.647121 23 H 0.010262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059989 2 C -0.060124 5 C -0.003536 8 C -0.003543 11 C 0.631817 12 C 0.321816 13 C 0.321778 17 C 0.073057 19 C 0.072964 21 O -0.647117 22 O -0.647121 Electronic spatial extent (au): = 1485.1404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1439 XY= -0.0004 XZ= 2.8237 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0004 XZ= 2.8237 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7701 YYY= 0.0005 ZZZ= -0.9034 XYY= -4.0793 XXY= -0.0001 XXZ= 0.4498 XZZ= 11.0207 YZZ= 0.0006 YYZ= -2.8062 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8751 YYYY= -453.5174 ZZZZ= -374.8135 XXXY= -0.0008 XXXZ= 18.8581 YYYX= -0.0036 YYYZ= 0.0012 ZZZX= 10.3975 ZZZY= 0.0034 XXYY= -281.2164 XXZZ= -255.2207 YYZZ= -134.4993 XXYZ= -0.0015 YYXZ= 1.1860 ZZXY= -0.0001 N-N= 6.491496673058D+02 E-N=-2.463407172180D+03 KE= 4.958692971321D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026249 2 O -19.168140 29.026371 3 O -10.286018 15.888299 4 O -10.237378 15.880867 5 O -10.236770 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887768 8 O -10.184999 15.891301 9 O -10.184983 15.885118 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290458 13 O -1.006403 2.783779 14 O -0.830584 1.393776 15 O -0.761095 1.732921 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641461 1.871420 19 O -0.607845 1.696020 20 O -0.606734 1.505858 21 O -0.585296 1.405905 22 O -0.528807 1.344203 23 O -0.500671 1.235681 24 O -0.494693 0.988520 25 O -0.470842 1.372466 26 O -0.453091 1.129626 27 O -0.451444 1.558070 28 O -0.439885 1.455862 29 O -0.408474 1.373784 30 O -0.397518 1.222890 31 O -0.388482 1.335052 32 O -0.379526 1.738250 33 O -0.362687 1.577610 34 O -0.351212 2.029849 35 O -0.345824 1.372123 36 O -0.328490 2.080012 37 O -0.322520 1.474971 38 O -0.317248 1.376122 39 O -0.274645 1.485782 40 O -0.196484 1.364473 41 O -0.190523 1.731201 42 V -0.004620 1.485927 43 V 0.015429 1.609488 44 V 0.081003 0.915252 45 V 0.109311 1.687708 46 V 0.112677 1.183765 47 V 0.119654 0.934091 48 V 0.130578 1.027797 49 V 0.133833 1.168463 50 V 0.145672 1.769706 51 V 0.154505 1.476284 52 V 0.169649 1.340558 53 V 0.171648 1.166096 54 V 0.175193 1.480518 55 V 0.180015 1.673897 56 V 0.197233 1.280047 57 V 0.202999 1.210223 58 V 0.212514 2.247504 59 V 0.242897 1.377381 60 V 0.243185 1.426352 61 V 0.247893 1.298390 62 V 0.305767 1.659865 63 V 0.317430 1.461588 64 V 0.328664 1.784469 65 V 0.375845 2.420526 66 V 0.435525 1.974876 67 V 0.470783 1.836096 68 V 0.482678 1.849467 69 V 0.487318 1.723644 70 V 0.505741 1.943732 71 V 0.530409 2.088387 72 V 0.534106 2.109419 73 V 0.546825 2.682777 74 V 0.570170 2.010602 75 V 0.573647 2.105141 76 V 0.582500 1.893190 77 V 0.582920 2.332900 78 V 0.605966 2.037533 79 V 0.626450 1.941503 80 V 0.646684 2.544747 81 V 0.651715 2.585759 82 V 0.680286 2.396479 83 V 0.691764 2.207398 84 V 0.725479 2.419992 85 V 0.738148 2.502920 86 V 0.747092 2.102178 87 V 0.763060 2.595477 88 V 0.804859 2.689959 89 V 0.813022 2.493325 90 V 0.824744 2.636324 91 V 0.835676 2.550337 92 V 0.847824 2.543957 93 V 0.849115 2.717461 94 V 0.859128 2.467460 95 V 0.866606 2.758926 96 V 0.882312 2.477193 97 V 0.888055 2.763385 98 V 0.891082 2.716570 99 V 0.897255 2.421048 100 V 0.904018 2.640367 101 V 0.919498 2.645922 102 V 0.950559 2.581702 103 V 0.962273 2.723194 104 V 0.973373 2.502602 105 V 0.985595 2.701989 106 V 1.011347 2.626695 107 V 1.053448 2.444042 108 V 1.076142 2.863359 109 V 1.120417 2.670453 110 V 1.129685 2.448651 111 V 1.140319 2.491318 112 V 1.148124 2.912242 113 V 1.199613 2.731543 114 V 1.202988 2.410052 115 V 1.251524 2.443001 116 V 1.289985 2.615398 117 V 1.314315 3.087699 118 V 1.329344 2.513810 119 V 1.399905 2.550904 120 V 1.415024 2.593770 121 V 1.441395 2.613840 122 V 1.462979 2.614765 123 V 1.486724 2.665745 124 V 1.533137 2.751287 125 V 1.563910 2.815502 126 V 1.584130 2.784667 127 V 1.628999 2.826451 128 V 1.644044 2.794700 129 V 1.679822 2.875012 130 V 1.732433 2.883927 131 V 1.746838 2.873341 132 V 1.759796 3.108734 133 V 1.792181 3.008137 134 V 1.857998 3.081154 135 V 1.870881 3.167657 136 V 1.893826 3.375173 137 V 1.898634 3.265970 138 V 1.944177 3.272818 139 V 1.961283 3.453999 140 V 1.963135 3.440077 141 V 1.988868 3.731149 142 V 2.013185 3.677501 143 V 2.015466 3.676505 144 V 2.023241 3.500516 145 V 2.059284 3.569050 146 V 2.077824 3.498410 147 V 2.098821 3.469733 148 V 2.113563 3.535498 149 V 2.181201 3.674503 150 V 2.183693 3.631483 151 V 2.237857 3.551353 152 V 2.261900 3.625835 153 V 2.278262 3.581052 154 V 2.279642 3.533999 155 V 2.316295 3.724540 156 V 2.318615 3.591499 157 V 2.372408 3.754133 158 V 2.414598 3.847207 159 V 2.448603 3.809416 160 V 2.459897 3.794895 161 V 2.464056 3.874382 162 V 2.482329 3.840139 163 V 2.510900 4.035281 164 V 2.550384 3.953441 165 V 2.590779 4.382800 166 V 2.633652 4.414825 167 V 2.648758 4.252938 168 V 2.674128 4.230546 169 V 2.691905 4.389531 170 V 2.701517 4.314793 171 V 2.754771 4.306867 172 V 2.767562 4.287543 173 V 2.803470 4.638576 174 V 2.888691 4.501849 175 V 2.896767 4.660117 176 V 2.943395 4.756896 177 V 3.132763 4.935434 178 V 3.137583 4.878471 179 V 4.011852 10.923840 180 V 4.124340 10.774055 181 V 4.127737 10.127361 182 V 4.223116 10.317860 183 V 4.288372 10.231867 184 V 4.360770 10.435676 185 V 4.379924 10.329884 186 V 4.448625 10.394576 187 V 4.509001 10.502689 188 V 4.603266 10.567498 189 V 4.870969 11.529725 Total kinetic energy from orbitals= 4.958692971321D+02 Exact polarizability: 113.355 -0.002 96.187 -1.770 -0.001 95.221 Approx polarizability: 162.473 -0.002 175.999 -16.889 -0.005 166.126 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 --- -520.9436 -6.4067 -4.7043 -4.5826 -0.0009 -0.0006 Low frequencies --- 0.0008 65.8917 111.2090 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1828302 6.7629464 5.4467395 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 -- -520.9436 65.8814 111.2083 Red. masses -- 7.0574 3.4203 2.2877 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5111 0.3412 1.2852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 3 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 4 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 5 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 6 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 7 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 8 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 9 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 10 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 12 6 0.28 -0.10 -0.23 0.03 0.08 0.07 0.00 0.00 -0.06 13 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 14 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 15 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 16 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 17 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 18 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 19 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 20 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 21 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 22 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 23 1 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8418 162.6199 167.6970 Red. masses -- 4.4019 2.6033 4.6554 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 3 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 4 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 5 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 6 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 7 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 8 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 9 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 10 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 12 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 13 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 15 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 16 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 17 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 18 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 19 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 20 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 21 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 22 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 8 9 A A A Frequencies -- 232.5587 264.5720 391.1548 Red. masses -- 4.1727 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7800 3.5602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 3 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 4 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 5 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 6 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 7 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 8 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 12 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 13 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 14 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 15 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 16 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 17 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 18 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 19 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 20 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 21 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 23 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 10 11 12 A A A Frequencies -- 527.5338 549.2876 582.5793 Red. masses -- 3.2826 5.4809 3.8356 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0240 0.0082 1.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 3 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 4 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 5 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 6 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 7 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 8 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 9 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 10 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 11 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 12 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 13 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 14 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 15 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 16 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 17 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 18 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 19 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 20 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 21 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 23 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 13 14 15 A A A Frequencies -- 597.3795 700.9941 744.6155 Red. masses -- 5.4916 1.1697 6.5783 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4048 19.8478 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 3 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 4 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 5 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 6 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 7 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 8 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 10 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 12 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 13 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 14 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 15 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 16 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 17 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 18 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 19 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 20 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 21 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 22 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 23 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 16 17 18 A A A Frequencies -- 781.1969 817.5882 818.3829 Red. masses -- 1.1467 1.6038 1.5529 Frc consts -- 0.4123 0.6317 0.6128 IR Inten -- 15.4334 0.9145 26.6410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 2 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 3 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 4 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 5 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 6 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 7 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 8 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 9 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 10 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 13 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 14 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 15 1 0.38 0.18 -0.33 -0.01 0.02 0.05 -0.40 -0.20 0.48 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 17 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 18 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 19 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 20 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 21 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 22 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 23 1 0.38 -0.18 -0.33 0.01 0.02 -0.05 0.40 -0.20 -0.48 19 20 21 A A A Frequencies -- 837.6013 849.3879 866.8205 Red. masses -- 1.9908 1.6201 3.8469 Frc consts -- 0.8229 0.6887 1.7030 IR Inten -- 0.6363 1.7940 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 3 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 4 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 5 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 6 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 7 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 8 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 9 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 12 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 13 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 15 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 16 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 17 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 20 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 22 23 24 A A A Frequencies -- 925.8611 961.4612 961.7363 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1784 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.02 0.04 0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 3 1 0.10 0.23 -0.24 -0.31 0.09 0.13 0.54 -0.12 -0.32 4 1 -0.10 0.23 0.24 -0.32 -0.09 0.14 -0.53 -0.12 0.32 5 6 0.10 0.04 0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 6 1 0.21 0.25 0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 7 1 0.16 0.21 0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 8 6 -0.10 0.04 -0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 9 1 -0.16 0.21 -0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 10 1 -0.21 0.25 -0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 11 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 12 6 -0.02 0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 13 6 0.02 0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 14 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 15 1 -0.05 -0.03 0.06 0.09 0.16 -0.12 -0.04 -0.01 -0.01 16 1 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 17 6 0.08 -0.13 0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 18 1 0.26 -0.11 0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 19 6 -0.08 -0.13 -0.03 -0.08 0.00 0.01 0.02 0.10 0.00 20 1 -0.26 -0.11 -0.08 0.40 -0.08 -0.35 -0.05 0.11 0.12 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 23 1 0.05 -0.03 -0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 25 26 27 A A A Frequencies -- 972.1271 1008.1366 1016.8943 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0309 6.3561 2.3003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 2 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 3 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 4 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 5 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 6 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 7 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 8 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 9 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 10 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 11 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 12 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 13 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 14 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 15 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 16 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 17 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 18 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 19 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 20 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 21 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 22 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 23 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 28 29 30 A A A Frequencies -- 1024.9505 1051.8555 1072.3353 Red. masses -- 2.8537 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6111 5.3942 82.6052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 2 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 3 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 4 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 5 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 6 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 7 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 8 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 9 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 10 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 11 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 12 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 13 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 14 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 15 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 16 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 17 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 18 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 19 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 20 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 21 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 22 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 31 32 33 A A A Frequencies -- 1080.1996 1111.3777 1163.9717 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4131 4.7882 9.4559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 3 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 4 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 5 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 6 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 7 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 8 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 10 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 11 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 12 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 13 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 14 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 15 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 16 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 17 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 18 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 19 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 20 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 21 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 22 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6596 1191.3281 1198.8410 Red. masses -- 1.1793 1.1627 1.9770 Frc consts -- 0.9801 0.9723 1.6741 IR Inten -- 65.3859 0.0074 235.5243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 3 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 4 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 5 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 7 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 8 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 10 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 11 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 12 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 13 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 14 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 15 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 16 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 17 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 18 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 19 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 20 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 21 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 22 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 23 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 37 38 39 A A A Frequencies -- 1212.5972 1233.9275 1290.5971 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3215 4.8149 3.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 4 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.03 6 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 7 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 8 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 9 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 10 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 11 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 13 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 14 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 16 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 17 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 20 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 21 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 40 41 42 A A A Frequencies -- 1305.0097 1324.0220 1370.2933 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5260 9.8557 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 3 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 4 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 5 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 6 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 7 1 0.02 0.07 0.03 -0.13 -0.27 -0.13 -0.13 -0.29 -0.13 8 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 9 1 -0.02 0.06 -0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 10 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 13 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 14 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 16 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 18 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 19 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 20 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 21 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1428 1459.6300 1461.2429 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5773 IR Inten -- 2.7882 5.4392 58.7381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 3 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 4 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 5 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 6 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 7 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 8 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 9 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 10 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 11 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 12 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 13 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 14 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 15 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 16 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 17 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 19 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 20 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 21 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 22 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 23 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 46 47 48 A A A Frequencies -- 1483.5674 1518.1593 1539.0041 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6983 0.8050 9.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.02 -0.12 0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 3 1 0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 4 1 0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 5 6 0.01 -0.03 0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 6 1 0.11 0.10 0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 7 1 0.06 0.07 0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 8 6 0.01 0.03 0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 9 1 0.06 -0.07 0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 10 1 0.11 -0.10 0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 13 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 15 1 0.04 -0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 16 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 17 6 -0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 18 1 0.22 0.01 0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 19 6 -0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 20 1 0.22 -0.01 0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.04 0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 49 50 51 A A A Frequencies -- 1568.9703 1573.4542 1613.1445 Red. masses -- 2.6901 1.2354 3.8024 Frc consts -- 3.9016 1.8020 5.8299 IR Inten -- 18.6388 1.1860 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 2 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 3 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 4 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 5 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 6 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 7 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 8 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 9 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 10 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 11 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 13 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 14 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 15 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 16 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 17 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 20 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 21 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 52 53 54 A A A Frequencies -- 2966.7023 3016.5009 3032.3286 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6948 36.2139 76.4801 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 6 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.43 7 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.48 -0.16 -0.14 8 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 9 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.50 0.17 -0.15 10 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.41 11 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4198 3058.2853 3111.5126 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2505 IR Inten -- 3.7470 54.7729 40.9625 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 7 1 0.37 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 8 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 9 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 10 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3160.3542 3163.3312 3182.8090 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0103 2.4054 29.6796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 3 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 4 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 18 1 -0.09 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 19 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 20 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6417 3240.2185 3259.6009 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2839 0.3591 8.2310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 13 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.21 0.43 0.52 -0.20 -0.44 -0.51 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.21 0.43 -0.51 -0.20 0.44 -0.51 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 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 -- 923.875351806.401861945.91792 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 0.00000 Z -0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95345 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.2 (Joules/Mol) 121.38795 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.00 189.69 233.97 241.28 (Kelvin) 334.60 380.66 562.78 759.00 790.30 838.20 859.49 1008.57 1071.33 1123.97 1176.33 1177.47 1205.12 1222.08 1247.16 1332.11 1383.33 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.16 1599.02 1674.69 1708.78 1714.05 1724.86 1744.65 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.08 2102.40 2134.52 2184.29 2214.28 2257.40 2263.85 2320.95 4268.42 4340.07 4362.84 4364.41 4400.18 4476.77 4547.04 4551.32 4579.35 4602.13 4661.95 4689.83 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132895D-72 -72.876493 -167.804326 Total V=0 0.126294D+17 16.101383 37.074805 Vib (Bot) 0.279451D-86 -86.553695 -199.297247 Vib (Bot) 1 0.313222D+01 0.495852 1.141741 Vib (Bot) 2 0.184122D+01 0.265106 0.610428 Vib (Bot) 3 0.154557D+01 0.189088 0.435392 Vib (Bot) 4 0.124217D+01 0.094181 0.216860 Vib (Bot) 5 0.120262D+01 0.080130 0.184506 Vib (Bot) 6 0.845967D+00 -0.072647 -0.167275 Vib (Bot) 7 0.732473D+00 -0.135208 -0.311329 Vib (Bot) 8 0.458598D+00 -0.338568 -0.779582 Vib (Bot) 9 0.303859D+00 -0.517327 -1.191190 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260889D+00 -0.583545 -1.343661 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265571D+03 2.424181 5.581884 Vib (V=0) 1 0.367187D+01 0.564888 1.300702 Vib (V=0) 2 0.240790D+01 0.381639 0.878756 Vib (V=0) 3 0.212443D+01 0.327243 0.753505 Vib (V=0) 4 0.183902D+01 0.264587 0.609235 Vib (V=0) 5 0.180242D+01 0.255857 0.589132 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138686D+01 0.142032 0.327041 Vib (V=0) 8 0.117846D+01 0.071316 0.164211 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809623 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001561 -0.000000570 -0.000000560 2 6 0.000001010 -0.000000130 0.000000177 3 1 0.000001666 -0.000000116 0.000000149 4 1 0.000002015 0.000000176 0.000000243 5 6 -0.000000678 -0.000000799 -0.000000785 6 1 -0.000000054 -0.000000409 -0.000000833 7 1 -0.000000087 0.000000292 -0.000000822 8 6 0.000000411 0.000000624 -0.000000514 9 1 -0.000000132 0.000000226 -0.000002371 10 1 -0.000001650 0.000000047 -0.000000926 11 6 0.000000378 -0.000016199 0.000000829 12 6 0.000000687 -0.000002429 0.000001711 13 6 -0.000000269 -0.000002481 0.000001915 14 1 0.000001416 0.000001282 0.000001648 15 1 -0.000000670 -0.000000385 0.000000319 16 1 -0.000001086 -0.000003172 0.000002974 17 6 0.000000050 -0.000000551 -0.000000589 18 1 0.000000237 -0.000000031 -0.000000321 19 6 -0.000000577 0.000001494 -0.000001936 20 1 -0.000000854 0.000000181 -0.000001296 21 8 0.000002943 0.000011686 0.000000866 22 8 -0.000005821 0.000012178 -0.000000993 23 1 -0.000000495 -0.000000914 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016199 RMS 0.000003128 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010649 RMS 0.000001413 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 --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R22 R18 D58 D53 D81 1 -0.56948 -0.56939 -0.17307 0.17307 -0.15255 D70 D11 D5 D35 D32 1 0.15254 -0.12042 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 80.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015526 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R3 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R5 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R9 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R14 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R15 2.68434 0.00001 0.00000 0.00006 0.00006 2.68440 R16 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R17 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R18 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R19 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R22 4.34804 0.00000 0.00000 0.00028 0.00028 4.34833 R23 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R24 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A3 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A4 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A5 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A10 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A11 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A12 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A15 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A16 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A17 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A18 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A19 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 A20 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A21 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A22 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A23 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A24 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A25 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A26 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A27 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A28 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A29 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A30 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A31 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A32 1.86845 0.00000 0.00000 -0.00007 -0.00007 1.86838 A33 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A34 1.54614 0.00000 0.00000 -0.00009 -0.00009 1.54605 A35 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A36 1.78475 0.00000 0.00000 0.00008 0.00008 1.78483 A37 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A38 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A39 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A40 1.64404 0.00000 0.00000 -0.00011 -0.00011 1.64394 A41 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A42 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A43 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A44 1.69842 0.00000 0.00000 0.00008 0.00008 1.69849 A45 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A46 1.64384 0.00000 0.00000 0.00009 0.00009 1.64394 A47 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A48 1.73633 0.00000 0.00000 -0.00007 -0.00007 1.73626 A49 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A50 1.84716 0.00000 0.00000 0.00006 0.00006 1.84721 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 -2.89302 0.00000 0.00000 0.00004 0.00004 -2.89298 D3 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 0.58087 0.00000 0.00000 0.00010 0.00010 0.58096 D6 -1.15230 0.00000 0.00000 -0.00005 -0.00005 -1.15234 D7 -2.98723 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D8 -2.81027 0.00000 0.00000 0.00009 0.00009 -2.81018 D9 1.73975 0.00000 0.00000 -0.00005 -0.00005 1.73970 D10 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D11 -0.58102 0.00000 0.00000 0.00006 0.00006 -0.58096 D12 1.15242 0.00000 0.00000 -0.00007 -0.00007 1.15234 D13 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D14 2.81014 0.00000 0.00000 0.00004 0.00004 2.81018 D15 -1.73960 0.00000 0.00000 -0.00009 -0.00009 -1.73970 D16 0.09527 0.00000 0.00000 -0.00007 -0.00007 0.09520 D17 -2.01901 0.00000 0.00000 0.00046 0.00046 -2.01855 D18 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D19 2.16688 0.00000 0.00000 0.00043 0.00043 2.16732 D20 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D21 2.01809 0.00000 0.00000 0.00046 0.00046 2.01855 D22 -2.09776 0.00000 0.00000 0.00044 0.00044 -2.09732 D23 2.09688 0.00000 0.00000 0.00044 0.00044 2.09732 D24 -2.16774 0.00000 0.00000 0.00043 0.00043 -2.16732 D25 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D26 -2.72508 0.00000 0.00000 -0.00035 -0.00035 -2.72543 D27 -0.96131 0.00000 0.00000 -0.00021 -0.00021 -0.96153 D28 0.83063 0.00000 0.00000 -0.00024 -0.00024 0.83039 D29 1.55845 0.00000 0.00000 -0.00036 -0.00036 1.55809 D30 -2.96097 0.00000 0.00000 -0.00022 -0.00022 -2.96120 D31 -1.16903 0.00000 0.00000 -0.00025 -0.00025 -1.16928 D32 -0.55014 0.00000 0.00000 -0.00034 -0.00034 -0.55048 D33 1.21362 0.00000 0.00000 -0.00020 -0.00020 1.21342 D34 3.00557 0.00000 0.00000 -0.00023 -0.00023 3.00534 D35 0.55078 0.00000 0.00000 -0.00031 -0.00031 0.55048 D36 -1.21321 0.00000 0.00000 -0.00021 -0.00021 -1.21342 D37 -3.00514 0.00000 0.00000 -0.00020 -0.00020 -3.00534 D38 -1.55777 0.00000 0.00000 -0.00032 -0.00032 -1.55809 D39 2.96143 0.00000 0.00000 -0.00023 -0.00023 2.96120 D40 1.16949 0.00000 0.00000 -0.00021 -0.00021 1.16928 D41 2.72574 0.00000 0.00000 -0.00031 -0.00031 2.72543 D42 0.96175 0.00000 0.00000 -0.00022 -0.00022 0.96153 D43 -0.83019 0.00000 0.00000 -0.00020 -0.00020 -0.83039 D44 2.37626 0.00000 0.00000 -0.00023 -0.00023 2.37604 D45 -1.78299 0.00000 0.00000 -0.00026 -0.00026 -1.78325 D46 0.30168 0.00000 0.00000 -0.00025 -0.00025 0.30144 D47 -2.37633 0.00000 0.00000 0.00030 0.00030 -2.37603 D48 1.78295 0.00000 0.00000 0.00030 0.00030 1.78325 D49 -0.30172 0.00000 0.00000 0.00028 0.00028 -0.30144 D50 1.77289 0.00000 0.00000 -0.00004 -0.00004 1.77285 D51 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D52 -1.91799 0.00000 0.00000 0.00005 0.00005 -1.91794 D53 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D54 1.91780 0.00000 0.00000 0.00014 0.00014 1.91794 D55 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D56 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D57 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D58 2.59244 0.00000 0.00000 -0.00004 -0.00004 2.59239 D59 0.99661 0.00000 0.00000 -0.00010 -0.00010 0.99651 D60 -1.12698 0.00000 0.00000 -0.00008 -0.00008 -1.12706 D61 3.11075 0.00000 0.00000 -0.00010 -0.00010 3.11066 D62 -1.00133 0.00000 0.00000 -0.00011 -0.00011 -1.00145 D63 -3.12493 0.00000 0.00000 -0.00009 -0.00009 -3.12502 D64 1.11280 0.00000 0.00000 -0.00010 -0.00010 1.11270 D65 -3.03977 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D66 1.11982 0.00000 0.00000 -0.00007 -0.00007 1.11975 D67 -0.92564 0.00000 0.00000 -0.00008 -0.00008 -0.92572 D68 0.18738 0.00000 0.00000 -0.00021 -0.00021 0.18717 D69 2.16080 0.00000 0.00000 -0.00014 -0.00014 2.16065 D70 -2.47162 0.00000 0.00000 -0.00012 -0.00012 -2.47174 D71 -0.99642 0.00000 0.00000 -0.00009 -0.00009 -0.99651 D72 1.12713 0.00000 0.00000 -0.00007 -0.00007 1.12706 D73 -3.11056 0.00000 0.00000 -0.00009 -0.00009 -3.11066 D74 3.03993 0.00000 0.00000 -0.00006 -0.00006 3.03987 D75 -1.11970 0.00000 0.00000 -0.00005 -0.00005 -1.11975 D76 0.92579 0.00000 0.00000 -0.00007 -0.00007 0.92572 D77 1.00150 0.00000 0.00000 -0.00005 -0.00005 1.00145 D78 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D79 -1.11265 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D80 -0.18728 0.00000 0.00000 0.00011 0.00011 -0.18717 D81 2.47154 0.00000 0.00000 0.00020 0.00020 2.47174 D82 -2.16079 0.00000 0.00000 0.00014 0.00014 -2.16065 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.802228D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,19) 1.3828 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5577 -DE/DX = 0.0 ! ! R9 R(5,19) 1.5146 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0983 -DE/DX = 0.0 ! ! R12 R(8,17) 1.5146 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1045 -DE/DX = 0.0 ! ! R15 R(11,21) 1.4205 -DE/DX = 0.0 ! ! R16 R(11,22) 1.4205 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3834 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3012 -DE/DX = 0.0 ! ! R19 R(12,22) 1.3929 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0814 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R22 R(13,17) 2.3009 -DE/DX = 0.0 ! ! R23 R(13,21) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0889 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7619 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.5424 -DE/DX = 0.0 ! ! A3 A(3,1,19) 120.13 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7621 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.5402 -DE/DX = 0.0 ! ! A6 A(4,2,17) 120.1316 -DE/DX = 0.0 ! ! A7 A(6,5,7) 105.3231 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.9629 -DE/DX = 0.0 ! ! A9 A(6,5,19) 110.1637 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.1844 -DE/DX = 0.0 ! ! A11 A(7,5,19) 108.0598 -DE/DX = 0.0 ! ! A12 A(8,5,19) 112.8252 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.1841 -DE/DX = 0.0 ! ! A14 A(5,8,10) 110.9625 -DE/DX = 0.0 ! ! A15 A(5,8,17) 112.8258 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.3245 -DE/DX = 0.0 ! ! A17 A(9,8,17) 108.0566 -DE/DX = 0.0 ! ! A18 A(10,8,17) 110.1656 -DE/DX = 0.0 ! ! A19 A(14,11,16) 110.5844 -DE/DX = 0.0 ! ! A20 A(14,11,21) 109.5629 -DE/DX = 0.0 ! ! A21 A(14,11,22) 109.5597 -DE/DX = 0.0 ! ! A22 A(16,11,21) 109.89 -DE/DX = 0.0 ! ! A23 A(16,11,22) 109.8902 -DE/DX = 0.0 ! ! A24 A(21,11,22) 107.2915 -DE/DX = 0.0 ! ! A25 A(13,12,19) 107.0468 -DE/DX = 0.0 ! ! A26 A(13,12,22) 108.9518 -DE/DX = 0.0 ! ! A27 A(13,12,23) 127.2482 -DE/DX = 0.0 ! ! A28 A(19,12,22) 102.2637 -DE/DX = 0.0 ! ! A29 A(19,12,23) 88.5803 -DE/DX = 0.0 ! ! A30 A(22,12,23) 116.4633 -DE/DX = 0.0 ! ! A31 A(12,13,15) 127.2462 -DE/DX = 0.0 ! ! A32 A(12,13,17) 107.0542 -DE/DX = 0.0 ! ! A33 A(12,13,21) 108.9495 -DE/DX = 0.0 ! ! A34 A(15,13,17) 88.5872 -DE/DX = 0.0 ! ! A35 A(15,13,21) 116.4619 -DE/DX = 0.0 ! ! A36 A(17,13,21) 102.2588 -DE/DX = 0.0 ! ! A37 A(2,17,8) 120.6664 -DE/DX = 0.0 ! ! A38 A(2,17,13) 97.3182 -DE/DX = 0.0 ! ! A39 A(2,17,18) 119.0004 -DE/DX = 0.0 ! ! A40 A(8,17,13) 94.1966 -DE/DX = 0.0 ! ! A41 A(8,17,18) 115.9488 -DE/DX = 0.0 ! ! A42 A(13,17,18) 99.4783 -DE/DX = 0.0 ! ! A43 A(1,19,5) 120.6719 -DE/DX = 0.0 ! ! A44 A(1,19,12) 97.312 -DE/DX = 0.0 ! ! A45 A(1,19,20) 119.0002 -DE/DX = 0.0 ! ! A46 A(5,19,12) 94.1853 -DE/DX = 0.0 ! ! A47 A(5,19,20) 115.9482 -DE/DX = 0.0 ! ! A48 A(12,19,20) 99.4843 -DE/DX = 0.0 ! ! A49 A(11,21,13) 105.8369 -DE/DX = 0.0 ! ! A50 A(11,22,12) 105.8343 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0033 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) -165.758 -DE/DX = 0.0 ! ! D3 D(19,1,2,4) 165.7526 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,19,5) 33.2811 -DE/DX = 0.0 ! ! D6 D(2,1,19,12) -66.0217 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -171.1554 -DE/DX = 0.0 ! ! D8 D(3,1,19,5) -161.0169 -DE/DX = 0.0 ! ! D9 D(3,1,19,12) 99.6803 -DE/DX = 0.0 ! ! D10 D(3,1,19,20) -5.4534 -DE/DX = 0.0 ! ! D11 D(1,2,17,8) -33.2902 -DE/DX = 0.0 ! ! D12 D(1,2,17,13) 66.0286 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 171.159 -DE/DX = 0.0 ! ! D14 D(4,2,17,8) 161.0092 -DE/DX = 0.0 ! ! D15 D(4,2,17,13) -99.672 -DE/DX = 0.0 ! ! D16 D(4,2,17,18) 5.4584 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -115.681 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0259 -DE/DX = 0.0 ! ! D19 D(6,5,8,17) 124.1533 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.0272 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 115.6278 -DE/DX = 0.0 ! ! D22 D(7,5,8,17) -120.193 -DE/DX = 0.0 ! ! D23 D(19,5,8,9) 120.1424 -DE/DX = 0.0 ! ! D24 D(19,5,8,10) -124.2025 -DE/DX = 0.0 ! ! D25 D(19,5,8,17) -0.0233 -DE/DX = 0.0 ! ! D26 D(6,5,19,1) -156.1353 -DE/DX = 0.0 ! ! D27 D(6,5,19,12) -55.0791 -DE/DX = 0.0 ! ! D28 D(6,5,19,20) 47.5918 -DE/DX = 0.0 ! ! D29 D(7,5,19,1) 89.2925 -DE/DX = 0.0 ! ! D30 D(7,5,19,12) -169.6513 -DE/DX = 0.0 ! ! D31 D(7,5,19,20) -66.9804 -DE/DX = 0.0 ! ! D32 D(8,5,19,1) -31.5208 -DE/DX = 0.0 ! ! D33 D(8,5,19,12) 69.5354 -DE/DX = 0.0 ! ! D34 D(8,5,19,20) 172.2063 -DE/DX = 0.0 ! ! D35 D(5,8,17,2) 31.5574 -DE/DX = 0.0 ! ! D36 D(5,8,17,13) -69.5119 -DE/DX = 0.0 ! ! D37 D(5,8,17,18) -172.182 -DE/DX = 0.0 ! ! D38 D(9,8,17,2) -89.2535 -DE/DX = 0.0 ! ! D39 D(9,8,17,13) 169.6772 -DE/DX = 0.0 ! ! D40 D(9,8,17,18) 67.0071 -DE/DX = 0.0 ! ! D41 D(10,8,17,2) 156.1733 -DE/DX = 0.0 ! ! D42 D(10,8,17,13) 55.104 -DE/DX = 0.0 ! ! D43 D(10,8,17,18) -47.5661 -DE/DX = 0.0 ! ! D44 D(14,11,21,13) 136.1497 -DE/DX = 0.0 ! ! D45 D(16,11,21,13) -102.1576 -DE/DX = 0.0 ! ! D46 D(22,11,21,13) 17.2852 -DE/DX = 0.0 ! ! D47 D(14,11,22,12) -136.1538 -DE/DX = 0.0 ! ! D48 D(16,11,22,12) 102.1555 -DE/DX = 0.0 ! ! D49 D(21,11,22,12) -17.2872 -DE/DX = 0.0 ! ! D50 D(19,12,13,15) 101.5792 -DE/DX = 0.0 ! ! D51 D(19,12,13,17) -0.007 -DE/DX = 0.0 ! ! D52 D(19,12,13,21) -109.8927 -DE/DX = 0.0 ! ! D53 D(22,12,13,15) -148.5319 -DE/DX = 0.0 ! ! D54 D(22,12,13,17) 109.8819 -DE/DX = 0.0 ! ! D55 D(22,12,13,21) -0.0038 -DE/DX = 0.0 ! ! D56 D(23,12,13,15) 0.0076 -DE/DX = 0.0 ! ! D57 D(23,12,13,17) -101.5786 -DE/DX = 0.0 ! ! D58 D(23,12,13,21) 148.5357 -DE/DX = 0.0 ! ! D59 D(13,12,19,1) 57.1018 -DE/DX = 0.0 ! ! D60 D(13,12,19,5) -64.5711 -DE/DX = 0.0 ! ! D61 D(13,12,19,20) 178.233 -DE/DX = 0.0 ! ! D62 D(22,12,19,1) -57.3722 -DE/DX = 0.0 ! ! D63 D(22,12,19,5) -179.0451 -DE/DX = 0.0 ! ! D64 D(22,12,19,20) 63.7589 -DE/DX = 0.0 ! ! D65 D(23,12,19,1) -174.1662 -DE/DX = 0.0 ! ! D66 D(23,12,19,5) 64.1609 -DE/DX = 0.0 ! ! D67 D(23,12,19,20) -53.035 -DE/DX = 0.0 ! ! D68 D(13,12,22,11) 10.7359 -DE/DX = 0.0 ! ! D69 D(19,12,22,11) 123.8046 -DE/DX = 0.0 ! ! D70 D(23,12,22,11) -141.6136 -DE/DX = 0.0 ! ! D71 D(12,13,17,2) -57.0907 -DE/DX = 0.0 ! ! D72 D(12,13,17,8) 64.5798 -DE/DX = 0.0 ! ! D73 D(12,13,17,18) -178.2222 -DE/DX = 0.0 ! ! D74 D(15,13,17,2) 174.1752 -DE/DX = 0.0 ! ! D75 D(15,13,17,8) -64.1543 -DE/DX = 0.0 ! ! D76 D(15,13,17,18) 53.0437 -DE/DX = 0.0 ! ! D77 D(21,13,17,2) 57.3815 -DE/DX = 0.0 ! ! D78 D(21,13,17,8) 179.052 -DE/DX = 0.0 ! ! D79 D(21,13,17,18) -63.75 -DE/DX = 0.0 ! ! D80 D(12,13,21,11) -10.7304 -DE/DX = 0.0 ! ! D81 D(15,13,21,11) 141.6089 -DE/DX = 0.0 ! ! 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may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 13 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 19:27:03 2016.